Siesta Version: siesta-3.2-pl-5
Architecture : i686-apple-darwin15.0.0--Gfortran
Compiler flags: gfortran -g -O2
SERIAL version
* Running in serial mode
>> Start of run: 2-MAY-2017 20:43:39
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel pos-4
NumberOfAtoms 133
NumberOfSpecies 4
%block ChemicalSpeciesLabel
1 8 O
2 30 Zn
3 1 H
4 13 Al
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeParameters
9.750300 11.258600 48.291120 90.000000 90.000000 90.000000
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.484347870 0.420827190 0.371354550 1
0.484383720 0.920825120 0.371357510 1
0.984388110 0.170466560 0.371878630 1
0.984374070 0.670464000 0.371891440 1
0.650996300 0.170474030 0.371996510 1
0.651009300 0.670467890 0.372016240 1
0.817624690 0.420821080 0.371390090 1
0.817630190 0.920799570 0.371397880 1
0.151038070 0.420787290 0.371404480 1
0.151020490 0.920787210 0.371410890 1
0.317755340 0.170471910 0.371980580 1
0.317760630 0.670465890 0.371957010 1
0.651010810 0.337105730 0.363688010 2
0.651010890 0.837093140 0.363677630 2
0.984339690 0.337189660 0.363697370 2
0.984340450 0.837178220 0.363702790 2
0.317688200 0.337110150 0.363685080 2
0.317691140 0.837121050 0.363689870 2
0.484414070 0.087844740 0.363569960 2
0.484427230 0.587854160 0.363568400 2
0.151107820 0.087777150 0.363574950 2
0.151076120 0.587782500 0.363573390 2
0.817649390 0.087773900 0.363579030 2
0.817651060 0.587789750 0.363569890 2
0.651064600 0.328988320 0.321142780 1
0.651061910 0.828938770 0.321136280 1
0.984389440 0.329244850 0.321208740 1
0.984402140 0.829197580 0.321205120 1
0.317737970 0.329013510 0.321149030 1
0.317748160 0.829032560 0.321158990 1
0.484398200 0.081157350 0.320784720 1
0.484435280 0.581162710 0.320781830 1
0.151249450 0.081048050 0.320844790 1
0.151178130 0.581060010 0.320843390 1
0.817499310 0.081032680 0.320842290 1
0.817523760 0.581085420 0.320820690 1
0.817677760 0.412872610 0.309129010 2
0.817686060 0.912845320 0.309131480 2
0.151082900 0.412857410 0.309116460 2
0.151076460 0.912850980 0.309120430 2
0.484403720 0.412877400 0.309145840 2
0.484408840 0.912875790 0.309146230 2
0.651038190 0.163024750 0.307670170 2
0.651034540 0.663026870 0.307655130 2
0.317756630 0.163042270 0.307672220 2
0.317752940 0.663030960 0.307690130 2
0.984368870 0.163010760 0.307892070 2
0.984379730 0.663005270 0.307820720 2
0.817704490 0.419798980 0.267388110 1
0.817700470 0.919819950 0.267392690 1
0.151032620 0.419814110 0.267384340 1
0.151019200 0.919798040 0.267385460 1
0.484346810 0.419778650 0.267395050 1
0.484354290 0.919784560 0.267395620 1
0.651061060 0.171190900 0.265980390 1
0.651038450 0.671164670 0.265960330 1
0.984400000 0.171272690 0.266201720 1
0.984390240 0.671284660 0.266164870 1
0.317705920 0.171188890 0.266001450 1
0.317700290 0.671201330 0.266035910 1
0.817856040 0.085850280 0.253184650 2
0.817826260 0.585845360 0.253175970 2
0.484361290 0.085729780 0.253171190 2
0.484338140 0.585735500 0.253171180 2
0.150896310 0.085876630 0.253185980 2
0.150934560 0.585870680 0.253182500 2
0.317702910 0.339052480 0.252875770 2
0.317700800 0.839047060 0.252880410 2
0.984346790 0.338998440 0.252886980 2
0.984343940 0.838983090 0.252889240 2
0.651021270 0.339071820 0.252874490 2
0.651025200 0.839030620 0.252876860 2
0.817736220 0.082919340 0.211979440 1
0.817746190 0.582912810 0.211967330 1
0.484355190 0.082897260 0.211953590 1
0.484330330 0.582905170 0.211951400 1
0.150993150 0.082922070 0.211981310 1
0.151001620 0.582935200 0.211982280 1
0.317685530 0.342555400 0.211081090 1
0.317694600 0.842560000 0.211086500 1
0.984368700 0.342526980 0.211101210 1
0.984365410 0.842535340 0.211097540 1
0.651025840 0.342572510 0.211077180 1
0.651029160 0.842594290 0.211071910 1
0.984368050 0.171605260 0.200473720 2
0.984369240 0.671609230 0.200471000 2
0.317702460 0.171598400 0.200480440 2
0.317702660 0.671607720 0.200478320 2
0.651045760 0.171603040 0.200486090 2
0.651043720 0.671603070 0.200487180 2
0.151025670 0.420949070 0.194802460 2
0.151031920 0.920950830 0.194808590 2
0.817709080 0.420943060 0.194806010 2
0.817709820 0.920957510 0.194805390 2
0.484373660 0.420946670 0.194803580 2
0.484368780 0.920946690 0.194799810 2
0.317691870 0.172583730 0.159722930 1
0.317681350 0.672585460 0.159722260 1
0.984380370 0.172577570 0.159718860 1
0.984376190 0.672582870 0.159717480 1
0.651049470 0.172587790 0.159726140 1
0.651043470 0.672588260 0.159726890 1
0.817700710 0.425537840 0.152232460 1
0.817702910 0.925541680 0.152233210 1
0.484379790 0.425539580 0.152229710 1
0.484376060 0.925541260 0.152229450 1
0.151035180 0.425526430 0.152234130 1
0.151036200 0.925527380 0.152233220 1
0.484376730 0.097741370 0.144925590 2
0.484373220 0.597735110 0.144926460 2
0.151045420 0.097725340 0.144921350 2
0.151040600 0.597722040 0.144920150 2
0.817705750 0.097730970 0.144923680 2
0.817700720 0.597732570 0.144923380 2
0.984370460 0.327804350 0.138931430 2
0.984376800 0.827808360 0.138930040 2
0.651043120 0.327806360 0.138932940 2
0.651045490 0.827809120 0.138934280 2
0.317709750 0.327812420 0.138932900 2
0.317710140 0.827810050 0.138932180 2
0.484377270 0.238240990 0.116194950 1
0.484376580 0.738243180 0.116197030 1
0.817703940 0.238237320 0.116191640 1
0.817698150 0.738239890 0.116190920 1
0.151040930 0.238238060 0.116191850 1
0.151038980 0.738235220 0.116191080 1
0.484379790 0.226575530 0.096195470 3
0.484369990 0.726583530 0.096198500 3
0.817693900 0.226600750 0.096193520 3
0.817686930 0.726605000 0.096192650 3
0.151038190 0.226592390 0.096187990 3
0.151036580 0.726586920 0.096186970 3
0.233937908 0.627095085 0.409753732 4
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack # k points
3 0 0 0.000
0 3 0 0.000
0 0 1 0.000
%endblock kgrid_Monkhorst_Pack
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.653 2.243
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.574 2.215
1.000 1.000
Zn 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.847 5.072
1.000 1.000
n=3 2 2 # n, l, Nzeta
3.665 1.547
1.000 1.000
Al 2
n=3 0 2
5.81289 3.04130
1.00000 1.00000
n=3 1 2 P 1
6.44483 5.01313
1.00000 1.00000
%endblock PAO.Basis
MeshCutoff 250.0 Ry
MaxSCFIterations 300
DM.Tolerance 5.d-4
DM.NumberPulay 10
DM.MixingWeight 0.01
Diag.DivideAndConquer .false.
SolutionMethod diagon
XC.authors PBE # Echange-correlation
XC.functional GGA
###################################################
# Simulation Type
MD.TypeOfRun CG
MD.NumCGsteps 1000
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.04 eV/Ang
MD.MaxStressTol 0.001000 GPa
MD.VariableCell .false.
%block GeometryConstraints
position from 49 to 132
%endblock GeometryConstraints
SlabDipoleCorrection .true.
#########################################
# PRINT OUTPUT DATA
#########################################
LongOutput .true.
WriteKpoints .true.
WriteCoorXmol .true.
WriteCoorStep .true.
WriteCoorCerius .true.
DM.UseSaveDM .true.
WriteDenchar .true.
COOP.Write .true.
#########################################
# PRINT PROPERTIES
#########################################
SaveRho .true.
SaveDeltaRho .true.
SaveTotalPotential .true.
SaveElectrostaticPotential .true.
SaveIonicCharge .true.
SaveTotalCharge .true.
#########################################
# PRINT CHARGES
#########################################
WriteMullikenPop = 1
WriteHirshfeldPop .true.
WriteVoronoiPop .true.
Save-Bader-Charge .true.
#########################################
# PDOS data
#########################################
%block ProjectedDensityOfStates
-15.00 10.00 0.1 500 eV
%endblock ProjectedDensityOfStates
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name:
reinit: -----------------------------------------------------------------------
reinit: System Label: pos-4
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: O Atomic number: 8
Species number: 2 Label: Zn Atomic number: 30
Species number: 3 Label: H Atomic number: 1
Species number: 4 Label: Al Atomic number: 13
Ground state valence configuration: 2s02 2p04
Reading pseudopotential information in formatted form from O.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.14
2p( 4.00) rc: 1.14
3d( 0.00) rc: 1.14
4f( 0.00) rc: 1.14
Ground state valence configuration: 4s02 3d10
Reading pseudopotential information in formatted form from Zn.psf
Valence configuration for pseudopotential generation:
4s( 2.00) rc: 2.14
4p( 0.00) rc: 2.14
3d(10.00) rc: 2.14
4f( 0.00) rc: 2.14
Ground state valence configuration: 1s01
Reading pseudopotential information in formatted form from H.psf
Valence configuration for pseudopotential generation:
1s( 1.00) rc: 1.25
2p( 0.00) rc: 1.25
3d( 0.00) rc: 1.25
4f( 0.00) rc: 1.25
Ground state valence configuration: 3s02 3p01
Reading pseudopotential information in formatted form from Al.psf
Pseudopotential generated from a relativistic atomic calculation
There are spin-orbit pseudopotentials available
Spin-orbit interaction is not included in this calculation
Valence configuration for pseudopotential generation:
3s( 2.00) rc: 2.28
3p( 1.00) rc: 2.28
3d( 0.00) rc: 2.28
4f( 0.00) rc: 2.28
For O, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For Zn, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
For H, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For Al, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
===============================================================================
O Z= 8 Mass= 16.000 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 3.6530 2.2430
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 4.5740 2.2150
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for O (Z = 8)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 6.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 1.1564
V l=1 = -2*Zval/r beyond r= 1.1564
V l=2 = -2*Zval/r beyond r= 1.1564
V l=3 = -2*Zval/r beyond r= 1.1564
All V_l potentials equal beyond r= 1.1278
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.1564
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.343567 el= -1.757700 Ekb= 9.104731 kbcos= 0.329213
l= 1 rc= 1.343567 el= -0.664258 Ekb= -7.968978 kbcos= -0.392603
l= 2 rc= 1.541657 el= 0.002031 Ekb= -1.948684 kbcos= -0.003496
l= 3 rc= 1.641105 el= 0.003153 Ekb= -0.751098 kbcos= -0.000354
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
izeta = 1
lambda = 1.000000
rc = 3.652725
energy = -1.750303
kinetic = 1.589425
potential(screened) = -3.339728
potential(ionic) = -11.268746
izeta = 2
rmatch = 2.271458
splitnorm = 0.234409
energy = -1.302127
kinetic = 2.819214
potential(screened) = -4.121341
potential(ionic) = -12.815617
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
izeta = 1
lambda = 1.000000
rc = 4.574469
energy = -0.657900
kinetic = 4.835051
potential(screened) = -5.492951
potential(ionic) = -13.175958
izeta = 2
rmatch = 2.215368
splitnorm = 0.252799
energy = -0.122017
kinetic = 8.596159
potential(screened) = -8.718177
potential(ionic) = -17.641848
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 4.574469
energy = 2.147042
kinetic = 4.241155
potential(screened) = -2.094113
potential(ionic) = -8.132864
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 4.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 4.574469
atom: _________________________________________________________________________
===============================================================================
Zn Z= 30 Mass= 65.390 Charge= 0.17977+309
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 6.8470 5.0720
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 3.6650 1.5470
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for Zn (Z = 30)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 12.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 3.0764
V l=1 = -2*Zval/r beyond r= 3.0764
V l=2 = -2*Zval/r beyond r= 3.0764
V l=3 = -2*Zval/r beyond r= 3.0764
All V_l potentials equal beyond r= 2.1144
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.0764
Using large-core scheme for Vlocal
atom: Estimated core radius 3.07645
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.35777
atom: Maximum radius for r*vlocal+2*Zval: 3.11515
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.195182 el= -0.428170 Ekb= 3.641528 kbcos= 0.209834
l= 1 rc= 2.195182 el= -0.085221 Ekb= 1.185033 kbcos= 0.193783
l= 2 rc= 2.167912 el= -0.776629 Ekb=-16.402020 kbcos= -0.773612
l= 3 rc= 2.195182 el= 0.003130 Ekb= -1.611899 kbcos= -0.007520
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 4s
izeta = 1
lambda = 1.000000
rc = 6.846865
energy = -0.421513
kinetic = 0.364327
potential(screened) = -0.785840
potential(ionic) = -10.198130
izeta = 2
rmatch = 5.072261
splitnorm = 0.250691
energy = -0.300715
kinetic = 0.698757
potential(screened) = -0.999473
potential(ionic) = -11.519293
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
izeta = 1
lambda = 1.000000
rc = 3.664824
energy = -0.769709
kinetic = 11.344692
potential(screened) = -12.114401
potential(ionic) = -29.325261
izeta = 2
rmatch = 1.566353
splitnorm = 0.239282
energy = 0.782278
kinetic = 17.889091
potential(screened) = -17.106813
potential(ionic) = -35.977884
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 4s
izeta = 1
rc = 6.846865
energy = -0.028511
kinetic = 0.688555
potential(screened) = -0.717066
potential(ionic) = -9.212158
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration (for local Pseudopot. screening):
4s( 2.00)
4p( 0.00)
3d(10.00)
Vna: chval, zval: 12.00000 12.00000
Vna: Cut-off radius for the neutral-atom potential: 6.846865
atom: _________________________________________________________________________
===============================================================================
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for H (Z = 1)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 1.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 1.2343
V l=1 = -2*Zval/r beyond r= 1.2189
V l=2 = -2*Zval/r beyond r= 1.2189
All V_l potentials equal beyond r= 1.2343
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2343
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251
atom: Maximum radius for r*vlocal+2*Zval: 1.21892
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.364359 el= -0.477200 Ekb= -2.021939 kbcos= -0.344793
l= 1 rc= 1.434438 el= 0.001076 Ekb= -0.443447 kbcos= -0.022843
l= 2 rc= 1.470814 el= 0.002010 Ekb= -0.140544 kbcos= -0.002863
KBgen: Total number of Kleinman-Bylander projectors: 9
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 1s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.708991
energy = -0.457754
kinetic = 0.981121
potential(screened) = -1.438875
potential(ionic) = -1.967271
izeta = 2
rmatch = 3.759707
splitnorm = 0.150000
energy = -0.338992
kinetic = 1.585719
potential(screened) = -1.924710
potential(ionic) = -2.475126
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 1s
izeta = 1
rc = 4.708991
energy = 0.764908
kinetic = 1.475831
potential(screened) = -0.710923
potential(ionic) = -1.203369
atom: Total number of Sankey-type orbitals: 5
atm_pop: Valence configuration (for local Pseudopot. screening):
1s( 1.00)
Vna: chval, zval: 1.00000 1.00000
Vna: Cut-off radius for the neutral-atom potential: 4.708991
atom: _________________________________________________________________________
===============================================================================
Al Z= 13 Mass= 26.980 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 5.8129 3.0413
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 6.4448 5.0131
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for Al (Z = 13)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
Total valence charge: 3.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 2.4534
V l=1 = -2*Zval/r beyond r= 2.4229
V l=2 = -2*Zval/r beyond r= 2.4229
V l=3 = -2*Zval/r beyond r= 2.4229
All V_l potentials equal beyond r= 2.2478
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.4534
VLOCAL1: 99.0% of the norm of Vloc inside 8.591 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 19.579 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.67776
atom: Maximum radius for r*vlocal+2*Zval: 2.30474
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.677757 el= -0.569464 Ekb= 3.981824 kbcos= 0.292046
l= 1 rc= 2.745549 el= -0.199425 Ekb= 1.608990 kbcos= 0.255417
l= 2 rc= 2.886326 el= 0.001961 Ekb= -1.154048 kbcos= -0.055097
l= 3 rc= 3.111140 el= 0.003052 Ekb= -0.339449 kbcos= -0.007888
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 3s
izeta = 1
lambda = 1.000000
rc = 5.812541
energy = -0.554173
kinetic = 0.409002
potential(screened) = -0.963175
potential(ionic) = -2.405428
izeta = 2
rmatch = 3.034321
splitnorm = 0.891294
energy = 3.817364
kinetic = 4.676562
potential(screened) = -0.859199
potential(ionic) = -2.231100
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 3p
izeta = 1
lambda = 1.000000
rc = 6.423871
energy = -0.162864
kinetic = 0.675764
potential(screened) = -0.838628
potential(ionic) = -2.200402
izeta = 2
rmatch = 5.002874
splitnorm = 0.266355
energy = -0.011336
kinetic = 1.103145
potential(screened) = -1.114481
potential(ionic) = -2.589707
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 3p
izeta = 1
rc = 6.423871
energy = 0.396031
kinetic = 1.061177
potential(screened) = -0.665146
potential(ionic) = -1.955564
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
3s( 2.00)
3p( 1.00)
Vna: chval, zval: 3.00000 3.00000
Vna: Cut-off radius for the neutral-atom potential: 6.423871
comcore: Pseudo-core radius Rcore= 3.395648
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 30 Zn # Species index, atomic number, species label
3 1 H # Species index, atomic number, species label
4 13 Al # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.653 2.271
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.574 2.215
1.000 1.000
Zn 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.847 5.072
1.000 1.000
n=3 2 2 # n, l, Nzeta
3.665 1.566
1.000 1.000
H 1 # Species label, number of l-shells
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.709 3.760
1.000 1.000
Al 2 # Species label, number of l-shells
n=3 0 2 # n, l, Nzeta
5.813 3.034
1.000 1.000
n=3 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.424 5.003
1.000 1.000
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
coor: Atomic-coordinates input format = Fractional
siesta: Atomic coordinates (Bohr) and species
siesta: 8.92431 8.95338 33.88871 1 1
siesta: 8.92497 19.59118 33.88898 1 2
siesta: 18.13775 3.62679 33.93654 1 3
siesta: 18.13749 14.26458 33.93771 1 4
siesta: 11.99487 3.62695 33.94730 1 5
siesta: 11.99511 14.26466 33.94910 1 6
siesta: 15.06507 8.95325 33.89196 1 7
siesta: 15.06517 19.59064 33.89267 1 8
siesta: 2.78294 8.95254 33.89327 1 9
siesta: 2.78261 19.59037 33.89385 1 10
siesta: 5.85477 3.62691 33.94584 1 11
siesta: 5.85487 14.26462 33.94369 1 12
siesta: 11.99514 7.17215 33.18909 2 13
siesta: 11.99514 17.80972 33.18814 2 14
siesta: 18.13686 7.17394 33.18994 2 15
siesta: 18.13687 17.81154 33.19044 2 16
siesta: 5.85353 7.17225 33.18882 2 17
siesta: 5.85359 17.81032 33.18926 2 18
siesta: 8.92552 1.86896 33.17831 2 19
siesta: 8.92577 12.50700 33.17817 2 20
siesta: 2.78422 1.86752 33.17877 2 21
siesta: 2.78364 12.50547 33.17863 2 22
siesta: 15.06552 1.86745 33.17914 2 23
siesta: 15.06555 12.50563 33.17831 2 24
siesta: 11.99613 6.99945 29.30654 1 25
siesta: 11.99608 17.63624 29.30594 1 26
siesta: 18.13777 7.00491 29.31255 1 27
siesta: 18.13801 17.64174 29.31222 1 28
siesta: 5.85445 6.99999 29.30711 1 29
siesta: 5.85464 17.63823 29.30801 1 30
siesta: 8.92523 1.72668 29.27386 1 31
siesta: 8.92592 12.36463 29.27360 1 32
siesta: 2.78683 1.72435 29.27934 1 33
siesta: 2.78552 12.36245 29.27921 1 34
siesta: 15.06276 1.72403 29.27911 1 35
siesta: 15.06321 12.36299 29.27714 1 36
siesta: 15.06604 8.78415 28.21019 2 37
siesta: 15.06620 19.42140 28.21042 2 38
siesta: 2.78376 8.78382 28.20905 2 39
siesta: 2.78364 19.42152 28.20941 2 40
siesta: 8.92533 8.78425 28.21173 2 41
siesta: 8.92543 19.42205 28.21177 2 42
siesta: 11.99564 3.46846 28.07707 2 43
siesta: 11.99557 14.10635 28.07569 2 44
siesta: 5.85479 3.46884 28.07725 2 45
siesta: 5.85473 14.10643 28.07889 2 46
siesta: 18.13739 3.46816 28.09732 2 47
siesta: 18.13759 14.10589 28.09080 2 48
siesta: 15.06654 8.93151 24.40104 1 49
siesta: 15.06646 19.56979 24.40146 1 50
siesta: 2.78284 8.93183 24.40070 1 51
siesta: 2.78259 19.56933 24.40080 1 52
siesta: 8.92429 8.93108 24.40168 1 53
siesta: 8.92442 19.56904 24.40173 1 54
siesta: 11.99606 3.64220 24.27258 1 55
siesta: 11.99565 14.27948 24.27075 1 56
siesta: 18.13797 3.64394 24.29278 1 57
siesta: 18.13779 14.28204 24.28941 1 58
siesta: 5.85386 3.64216 24.27450 1 59
siesta: 5.85376 14.28026 24.27765 1 60
siesta: 15.06933 1.82652 23.10488 2 61
siesta: 15.06878 12.46426 23.10409 2 62
siesta: 8.92455 1.82396 23.10365 2 63
siesta: 8.92413 12.46192 23.10365 2 64
siesta: 2.78033 1.82708 23.10500 2 65
siesta: 2.78103 12.46480 23.10468 2 66
siesta: 5.85380 7.21357 23.07669 2 67
siesta: 5.85377 17.85130 23.07711 2 68
siesta: 18.13699 7.21242 23.07771 2 69
siesta: 18.13693 17.84993 23.07792 2 70
siesta: 11.99533 7.21398 23.07657 2 71
siesta: 11.99540 17.85095 23.07679 2 72
siesta: 15.06712 1.76417 19.34461 1 73
siesta: 15.06730 12.40187 19.34351 1 74
siesta: 8.92444 1.76370 19.34225 1 75
siesta: 8.92398 12.40170 19.34205 1 76
siesta: 2.78211 1.76422 19.34478 1 77
siesta: 2.78227 12.40234 19.34487 1 78
siesta: 5.85348 7.28810 19.26263 1 79
siesta: 5.85365 17.92604 19.26313 1 80
siesta: 18.13739 7.28749 19.26447 1 81
siesta: 18.13733 17.92551 19.26413 1 82
siesta: 11.99541 7.28846 19.26228 1 83
siesta: 11.99548 17.92677 19.26180 1 84
siesta: 18.13738 3.65102 18.29464 2 85
siesta: 18.13740 14.28894 18.29439 2 86
siesta: 5.85380 3.65087 18.29525 2 87
siesta: 5.85380 14.28891 18.29506 2 88
siesta: 11.99578 3.65097 18.29576 2 89
siesta: 11.99574 14.28881 18.29586 2 90
siesta: 2.78271 8.95598 17.77709 2 91
siesta: 2.78282 19.59385 17.77765 2 92
siesta: 15.06662 8.95585 17.77742 2 93
siesta: 15.06663 19.59400 17.77736 2 94
siesta: 8.92478 8.95593 17.77720 2 95
siesta: 8.92469 19.59377 17.77685 2 96
siesta: 5.85360 3.67184 14.57584 1 97
siesta: 5.85341 14.30971 14.57578 1 98
siesta: 18.13761 3.67170 14.57547 1 99
siesta: 18.13753 14.30966 14.57534 1 100
siesta: 11.99585 3.67192 14.57613 1 101
siesta: 11.99574 14.30977 14.57620 1 102
siesta: 15.06647 9.05361 13.89228 1 103
siesta: 15.06651 19.69153 13.89235 1 104
siesta: 8.92489 9.05364 13.89203 1 105
siesta: 8.92482 19.69152 13.89201 1 106
siesta: 2.78288 9.05336 13.89243 1 107
siesta: 2.78290 19.69122 13.89235 1 108
siesta: 8.92484 2.07951 13.22548 2 109
siesta: 8.92477 12.71722 13.22556 2 110
siesta: 2.78307 2.07917 13.22509 2 111
siesta: 2.78298 12.71694 13.22498 2 112
siesta: 15.06656 2.07929 13.22530 2 113
siesta: 15.06647 12.71717 13.22528 2 114
siesta: 18.13742 6.97426 12.67847 2 115
siesta: 18.13754 17.61218 12.67834 2 116
siesta: 11.99573 6.97430 12.67861 2 117
siesta: 11.99578 17.61220 12.67873 2 118
siesta: 5.85393 6.97443 12.67860 2 119
siesta: 5.85394 17.61222 12.67854 2 120
siesta: 8.92485 5.06874 10.60361 1 121
siesta: 8.92483 15.70662 10.60380 1 122
siesta: 15.06653 5.06866 10.60330 1 123
siesta: 15.06642 15.70655 10.60324 1 124
siesta: 2.78299 5.06868 10.60332 1 125
siesta: 2.78295 15.70646 10.60325 1 126
siesta: 8.92489 4.82055 8.77851 3 127
siesta: 8.92471 15.45856 8.77879 3 128
siesta: 15.06634 4.82108 8.77833 3 129
siesta: 15.06621 15.45901 8.77826 3 130
siesta: 2.78294 4.82091 8.77783 3 131
siesta: 2.78291 15.45863 8.77774 3 132
siesta: 4.31040 13.34187 37.39291 4 133
siesta: System type = slab
initatomlists: Number of atoms, orbitals, and projectors: 133 1801 2086
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Non-Collinear-spin run = F
redata: SpinPolarized (Up/Down) run = F
redata: Number of spin components = 1
redata: Long output = T
redata: Number of Atomic Species = 4
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = Atomic and Orbital charges
redata: Mesh Cutoff = 250.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 300
redata: Performing Pulay mixing using = 10 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: Discard 1st Pulay DM after kick = F
redata: New DM Mixing Weight = 0.0100
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.000500
redata: Require Energy convergence for SCF = F
redata: DM Energy tolerance for SCF = 0.000100 eV
redata: Require Harris convergence for SCF = F
redata: DM Harris energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = F
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = F
redata: Use continuation files for CG = F
redata: Max atomic displ per move = 0.1890 Bohr
redata: Maximum number of CG moves = 1000
redata: Force tolerance = 0.0016 Ry/Bohr
redata: ***********************************************************************
Total number of electrons: 1125.000000
Total ionic charge: 1125.000000
Kpoints in: 6 . Kpoints trimmed: 5
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.113669 0.000000 0.000000 0.222222
siesta: 2 0.000000 0.000000 0.000000 0.111111
siesta: 3 -0.113669 0.098441 0.000000 0.222222
siesta: 4 0.000000 0.098441 0.000000 0.222222
siesta: 5 0.113669 0.098441 0.000000 0.222222
siesta: k-grid: Number of k-points = 5
siesta: k-grid: Cutoff (effective) = 14.625 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 1 0.000
Naive supercell factors: 3 2 1
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
* Maximum dynamic memory allocated = 4 MB
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (fractional):
0.48434787 0.42082719 0.37135455 1 1 O
0.48438372 0.92082512 0.37135751 1 2 O
0.98438811 0.17046656 0.37187863 1 3 O
0.98437407 0.67046400 0.37189144 1 4 O
0.65099630 0.17047403 0.37199651 1 5 O
0.65100930 0.67046789 0.37201624 1 6 O
0.81762469 0.42082108 0.37139009 1 7 O
0.81763019 0.92079957 0.37139788 1 8 O
0.15103807 0.42078729 0.37140448 1 9 O
0.15102049 0.92078721 0.37141089 1 10 O
0.31775534 0.17047191 0.37198058 1 11 O
0.31776063 0.67046589 0.37195701 1 12 O
0.65101081 0.33710573 0.36368801 2 13 Zn
0.65101089 0.83709314 0.36367763 2 14 Zn
0.98433969 0.33718966 0.36369737 2 15 Zn
0.98434045 0.83717822 0.36370279 2 16 Zn
0.31768820 0.33711015 0.36368508 2 17 Zn
0.31769114 0.83712105 0.36368987 2 18 Zn
0.48441407 0.08784474 0.36356996 2 19 Zn
0.48442723 0.58785416 0.36356840 2 20 Zn
0.15110782 0.08777715 0.36357495 2 21 Zn
0.15107612 0.58778250 0.36357339 2 22 Zn
0.81764939 0.08777390 0.36357903 2 23 Zn
0.81765106 0.58778975 0.36356989 2 24 Zn
0.65106460 0.32898832 0.32114278 1 25 O
0.65106191 0.82893877 0.32113628 1 26 O
0.98438944 0.32924485 0.32120874 1 27 O
0.98440214 0.82919758 0.32120512 1 28 O
0.31773797 0.32901351 0.32114903 1 29 O
0.31774816 0.82903256 0.32115899 1 30 O
0.48439820 0.08115735 0.32078472 1 31 O
0.48443528 0.58116271 0.32078183 1 32 O
0.15124945 0.08104805 0.32084479 1 33 O
0.15117813 0.58106001 0.32084339 1 34 O
0.81749931 0.08103268 0.32084229 1 35 O
0.81752376 0.58108542 0.32082069 1 36 O
0.81767776 0.41287261 0.30912901 2 37 Zn
0.81768606 0.91284532 0.30913148 2 38 Zn
0.15108290 0.41285741 0.30911646 2 39 Zn
0.15107646 0.91285098 0.30912043 2 40 Zn
0.48440372 0.41287740 0.30914584 2 41 Zn
0.48440884 0.91287579 0.30914623 2 42 Zn
0.65103819 0.16302475 0.30767017 2 43 Zn
0.65103454 0.66302687 0.30765513 2 44 Zn
0.31775663 0.16304227 0.30767222 2 45 Zn
0.31775294 0.66303096 0.30769013 2 46 Zn
0.98436887 0.16301076 0.30789207 2 47 Zn
0.98437973 0.66300527 0.30782072 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.23393791 0.62709509 0.40975373 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 96 x 108 x 480 = 4976640
InitMesh: Mesh cutoff (required, used) = 250.000 254.320 Ry
efield: SlabDipoleCorrection = .true. in input file
efield: A dipole layer will be introduced in the vacuum
efield: region to compensate the system dipole
Dipole moment in unit cell = -0.0000 0.0000 -0.0003 D
Electric field for dipole correction = 0.000000 -0.000000 0.000000 Ry/Bohr/e
* Maximum dynamic memory allocated = 977 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -12421.847463
siesta: Eions = 140156.437305
siesta: Ena = 12216.864809
siesta: Ekin = 113531.066582
siesta: Enl = -83711.292535
siesta: DEna = -0.003035
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -19825.140189
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118071.409093
siesta: Etot = -117944.941672
siesta: FreeEng = -117944.941672
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118071.4091 -117944.9417 -117944.9417 1.8888 -6.2492
timer: Routine,Calls,Time,% = IterSCF 1 251.827 99.06
elaps: Routine,Calls,Wall,% = IterSCF 1 214.406 98.81
Dipole moment in unit cell = 0.0000 -0.0000 8.3075 D
Electric field for dipole correction = -0.000000 0.000000 -0.002296 Ry/Bohr/e
siesta: 2 -118517.9525 -117786.6168 -117786.6628 5.2592 2.2851
Dipole moment in unit cell = 0.0000 -0.0000 1.2675 D
Electric field for dipole correction = -0.000000 0.000000 -0.000350 Ry/Bohr/e
siesta: 3 -117986.4856 -117951.4859 -117951.5556 1.1014 -3.9278
Dipole moment in unit cell = 0.0000 -0.0000 0.5904 D
Electric field for dipole correction = -0.000000 0.000000 -0.000163 Ry/Bohr/e
siesta: 4 -118000.4397 -117943.9413 -117944.0493 0.9188 -3.2733
Dipole moment in unit cell = 0.0000 -0.0000 0.2587 D
Electric field for dipole correction = -0.000000 0.000000 -0.000071 Ry/Bohr/e
siesta: 5 -118000.5664 -117943.0709 -117943.1618 0.9107 -3.2896
Dipole moment in unit cell = -0.0000 0.0000 -2.7085 D
Electric field for dipole correction = 0.000000 -0.000000 0.000749 Ry/Bohr/e
siesta: 6 -117992.5552 -117942.0411 -117942.1335 0.8111 -3.6664
Dipole moment in unit cell = -0.0000 0.0000 -3.8328 D
Electric field for dipole correction = 0.000000 -0.000000 0.001059 Ry/Bohr/e
siesta: 7 -117999.2941 -117936.8656 -117936.9546 1.0110 -3.5213
Dipole moment in unit cell = -0.0000 0.0000 -5.8658 D
Electric field for dipole correction = 0.000000 -0.000000 0.001621 Ry/Bohr/e
siesta: 8 -117992.1757 -117937.7053 -117937.8056 1.1046 -4.1273
Dipole moment in unit cell = -0.0000 0.0000 -7.7594 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 9 -117993.1680 -117935.5595 -117935.6545 1.4016 -4.3604
Dipole moment in unit cell = -0.0000 0.0000 -9.0737 D
Electric field for dipole correction = 0.000000 -0.000000 0.002508 Ry/Bohr/e
siesta: 10 -117995.1225 -117934.2433 -117934.2701 1.4676 -4.5071
Dipole moment in unit cell = -0.0000 0.0000 -9.7867 D
Electric field for dipole correction = 0.000000 -0.000000 0.002705 Ry/Bohr/e
siesta: 11 -117997.8639 -117932.1003 -117932.1425 1.2100 -4.7631
Dipole moment in unit cell = -0.0000 0.0000 -8.8258 D
Electric field for dipole correction = 0.000000 -0.000000 0.002439 Ry/Bohr/e
siesta: 12 -117996.4848 -117931.7078 -117931.7646 0.8670 -5.4328
Dipole moment in unit cell = -0.0000 0.0000 -9.0023 D
Electric field for dipole correction = 0.000000 -0.000000 0.002488 Ry/Bohr/e
siesta: 13 -117994.3509 -117932.3949 -117932.4642 0.8645 -5.5744
Dipole moment in unit cell = -0.0000 0.0000 -8.8857 D
Electric field for dipole correction = 0.000000 -0.000000 0.002456 Ry/Bohr/e
siesta: 14 -117981.1969 -117938.3226 -117938.3961 0.7485 -5.3614
Dipole moment in unit cell = -0.0000 0.0000 -8.5623 D
Electric field for dipole correction = 0.000000 -0.000000 0.002367 Ry/Bohr/e
siesta: 15 -117980.4121 -117938.6713 -117938.7491 0.6459 -5.3057
Dipole moment in unit cell = -0.0000 0.0000 -8.5937 D
Electric field for dipole correction = 0.000000 -0.000000 0.002375 Ry/Bohr/e
siesta: 16 -117980.2085 -117938.9799 -117939.0574 0.6384 -5.3154
Dipole moment in unit cell = -0.0000 0.0000 -8.3237 D
Electric field for dipole correction = 0.000000 -0.000000 0.002301 Ry/Bohr/e
siesta: 17 -117978.7344 -117940.4481 -117940.5317 0.5188 -5.2815
Dipole moment in unit cell = -0.0000 0.0000 -8.1455 D
Electric field for dipole correction = 0.000000 -0.000000 0.002251 Ry/Bohr/e
siesta: 18 -117978.5012 -117940.6048 -117940.7028 0.5059 -5.3133
Dipole moment in unit cell = -0.0000 0.0000 -7.2620 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 19 -117976.9912 -117942.0565 -117942.1564 0.3829 -5.2931
Dipole moment in unit cell = -0.0000 0.0000 -7.1702 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: 20 -117976.9230 -117942.4992 -117942.6124 0.3758 -5.3185
Dipole moment in unit cell = -0.0000 0.0000 -7.2032 D
Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e
siesta: 21 -117977.0725 -117942.3321 -117942.4303 0.3760 -5.3401
Dipole moment in unit cell = -0.0000 0.0000 -6.9983 D
Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e
siesta: 22 -117976.8584 -117942.5750 -117942.6708 0.3722 -5.3280
Dipole moment in unit cell = -0.0000 0.0000 -7.0905 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 23 -117976.9187 -117942.6349 -117942.7385 0.3717 -5.3315
Dipole moment in unit cell = -0.0000 0.0000 -6.9861 D
Electric field for dipole correction = 0.000000 -0.000000 0.001931 Ry/Bohr/e
siesta: 24 -117976.6788 -117943.4962 -117943.5933 0.3621 -5.3206
Dipole moment in unit cell = -0.0000 0.0000 -7.1977 D
Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e
siesta: 25 -117976.5193 -117945.1991 -117945.3051 0.3530 -5.2914
Dipole moment in unit cell = -0.0000 0.0000 -7.2526 D
Electric field for dipole correction = 0.000000 -0.000000 0.002005 Ry/Bohr/e
siesta: 26 -117976.5825 -117945.5526 -117945.6391 0.3508 -5.3006
Dipole moment in unit cell = -0.0000 0.0000 -7.3369 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 27 -117976.7356 -117946.2674 -117946.3427 0.3457 -5.3120
Dipole moment in unit cell = -0.0000 0.0000 -7.1716 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: 28 -117976.6218 -117947.8031 -117947.8764 0.3327 -5.3067
Dipole moment in unit cell = -0.0000 0.0000 -6.7469 D
Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e
siesta: 29 -117976.4412 -117951.0252 -117951.1053 0.3074 -5.2798
Dipole moment in unit cell = -0.0000 0.0000 -7.2103 D
Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e
siesta: 30 -117976.4977 -117950.9822 -117951.0929 0.3104 -5.2474
Dipole moment in unit cell = -0.0000 0.0000 -7.2912 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 31 -117976.4701 -117952.0781 -117952.1797 0.3002 -5.2344
Dipole moment in unit cell = -0.0000 0.0000 -7.4187 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 32 -117976.0899 -117964.7095 -117964.8074 0.3962 -5.0474
Dipole moment in unit cell = -0.0000 0.0000 -7.3848 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 33 -117975.9740 -117963.4030 -117963.5002 0.4128 -5.0726
Dipole moment in unit cell = -0.0000 0.0000 -7.4160 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 34 -117975.9723 -117963.2275 -117963.3278 0.4106 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.4081 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 35 -117975.9789 -117963.0512 -117963.1523 0.4197 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.5374 D
Electric field for dipole correction = 0.000000 -0.000000 0.002083 Ry/Bohr/e
siesta: 36 -117975.9998 -117963.4147 -117963.5171 0.2992 -5.0891
Dipole moment in unit cell = -0.0000 0.0000 -7.5232 D
Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e
siesta: 37 -117975.9828 -117963.8254 -117963.9298 0.2435 -5.0940
Dipole moment in unit cell = -0.0000 0.0000 -7.3820 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 38 -117975.8725 -117965.6701 -117965.7727 0.3006 -5.0722
Dipole moment in unit cell = -0.0000 0.0000 -7.3763 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 39 -117975.8754 -117965.5043 -117965.6055 0.2743 -5.0827
Dipole moment in unit cell = -0.0000 0.0000 -7.4272 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 40 -117975.9556 -117966.9658 -117967.0666 0.1548 -5.1212
Dipole moment in unit cell = -0.0000 0.0000 -7.3876 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 41 -117975.8605 -117968.5744 -117968.6651 0.1280 -5.1027
Dipole moment in unit cell = -0.0000 0.0000 -7.3685 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 42 -117975.8750 -117972.1280 -117972.2263 0.0971 -5.0963
Dipole moment in unit cell = -0.0000 0.0000 -7.2980 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 43 -117975.8695 -117972.2344 -117972.3333 0.0962 -5.1054
Dipole moment in unit cell = -0.0000 0.0000 -6.9366 D
Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e
siesta: 44 -117975.8272 -117971.7484 -117971.8476 0.1153 -5.1454
Dipole moment in unit cell = -0.0000 0.0000 -6.8673 D
Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e
siesta: 45 -117975.7892 -117970.6648 -117970.7661 0.1800 -5.1461
Dipole moment in unit cell = -0.0000 0.0000 -6.7114 D
Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e
siesta: 46 -117975.7644 -117972.5021 -117972.6034 0.1672 -5.1453
Dipole moment in unit cell = -0.0000 0.0000 -6.6672 D
Electric field for dipole correction = 0.000000 -0.000000 0.001843 Ry/Bohr/e
siesta: 47 -117975.7619 -117974.5696 -117974.6720 0.0705 -5.1542
Dipole moment in unit cell = -0.0000 0.0000 -6.6700 D
Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e
siesta: 48 -117975.7674 -117975.5625 -117975.6663 0.0623 -5.1521
Dipole moment in unit cell = -0.0000 0.0000 -6.6375 D
Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e
siesta: 49 -117975.7473 -117974.9798 -117975.0826 0.0637 -5.1359
Dipole moment in unit cell = -0.0000 0.0000 -6.5864 D
Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e
siesta: 50 -117975.7414 -117974.8372 -117974.9375 0.0598 -5.1395
Dipole moment in unit cell = -0.0000 0.0000 -6.6322 D
Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e
siesta: 51 -117975.7300 -117976.4481 -117976.5481 0.0525 -5.1185
Dipole moment in unit cell = -0.0000 0.0000 -6.6323 D
Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e
siesta: 52 -117975.7148 -117977.3273 -117977.4270 0.0387 -5.1119
Dipole moment in unit cell = -0.0000 0.0000 -6.6738 D
Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e
siesta: 53 -117975.6913 -117978.0904 -117978.1907 0.0322 -5.0794
Dipole moment in unit cell = -0.0000 0.0000 -6.6207 D
Electric field for dipole correction = 0.000000 -0.000000 0.001830 Ry/Bohr/e
siesta: 54 -117975.6811 -117977.5823 -117977.6811 0.0463 -5.0759
Dipole moment in unit cell = -0.0000 0.0000 -6.5786 D
Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e
siesta: 55 -117975.6795 -117977.3924 -117977.4909 0.0491 -5.0763
Dipole moment in unit cell = -0.0000 0.0000 -6.6108 D
Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e
siesta: 56 -117975.6780 -117977.7884 -117977.8867 0.0430 -5.0706
Dipole moment in unit cell = -0.0000 0.0000 -6.6712 D
Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e
siesta: 57 -117975.6805 -117977.6783 -117977.7768 0.0344 -5.0669
Dipole moment in unit cell = -0.0000 0.0000 -6.9399 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 58 -117975.6756 -117976.9428 -117977.0413 0.0270 -5.0262
Dipole moment in unit cell = -0.0000 0.0000 -6.9633 D
Electric field for dipole correction = 0.000000 -0.000000 0.001925 Ry/Bohr/e
siesta: 59 -117975.6754 -117976.7153 -117976.8122 0.0261 -5.0232
Dipole moment in unit cell = -0.0000 0.0000 -6.9865 D
Electric field for dipole correction = 0.000000 -0.000000 0.001931 Ry/Bohr/e
siesta: 60 -117975.6738 -117976.8863 -117976.9831 0.0245 -5.0192
Dipole moment in unit cell = -0.0000 0.0000 -6.9627 D
Electric field for dipole correction = 0.000000 -0.000000 0.001924 Ry/Bohr/e
siesta: 61 -117975.6701 -117976.1077 -117976.2046 0.0227 -5.0237
Dipole moment in unit cell = -0.0000 0.0000 -6.9330 D
Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e
siesta: 62 -117975.6702 -117975.7462 -117975.8433 0.0186 -5.0281
Dipole moment in unit cell = -0.0000 0.0000 -6.9444 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 63 -117975.6696 -117975.7273 -117975.8245 0.0178 -5.0251
Dipole moment in unit cell = -0.0000 0.0000 -6.9363 D
Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e
siesta: 64 -117975.6696 -117975.7814 -117975.8785 0.0168 -5.0255
Dipole moment in unit cell = -0.0000 0.0000 -6.8598 D
Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e
siesta: 65 -117975.6652 -117975.9273 -117976.0245 0.0105 -5.0191
Dipole moment in unit cell = -0.0000 0.0000 -6.8440 D
Electric field for dipole correction = 0.000000 -0.000000 0.001892 Ry/Bohr/e
siesta: 66 -117975.6650 -117975.8775 -117975.9741 0.0100 -5.0184
Dipole moment in unit cell = -0.0000 0.0000 -6.7718 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 67 -117975.6645 -117975.8277 -117975.9242 0.0083 -5.0210
Dipole moment in unit cell = -0.0000 0.0000 -6.7547 D
Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e
siesta: 68 -117975.6645 -117975.8609 -117975.9570 0.0079 -5.0214
Dipole moment in unit cell = -0.0000 0.0000 -6.7228 D
Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e
siesta: 69 -117975.6644 -117975.8439 -117975.9400 0.0073 -5.0200
Dipole moment in unit cell = -0.0000 0.0000 -6.7451 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 70 -117975.6638 -117975.7919 -117975.8879 0.0079 -5.0166
Dipole moment in unit cell = -0.0000 0.0000 -6.7442 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 71 -117975.6637 -117975.7385 -117975.8345 0.0057 -5.0160
Dipole moment in unit cell = -0.0000 0.0000 -6.7435 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 72 -117975.6636 -117975.7132 -117975.8092 0.0055 -5.0156
Dipole moment in unit cell = -0.0000 0.0000 -6.7431 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 73 -117975.6636 -117975.5881 -117975.6842 0.0065 -5.0135
Dipole moment in unit cell = -0.0000 0.0000 -6.7448 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 74 -117975.6636 -117975.5776 -117975.6735 0.0057 -5.0133
Dipole moment in unit cell = -0.0000 0.0000 -6.7546 D
Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e
siesta: 75 -117975.6635 -117975.5471 -117975.6430 0.0041 -5.0119
Dipole moment in unit cell = -0.0000 0.0000 -6.7601 D
Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e
siesta: 76 -117975.6633 -117975.6474 -117975.7432 0.0043 -5.0107
Dipole moment in unit cell = -0.0000 0.0000 -6.7687 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 77 -117975.6632 -117975.7278 -117975.8236 0.0033 -5.0099
Dipole moment in unit cell = -0.0000 0.0000 -6.7729 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 78 -117975.6632 -117975.7649 -117975.8608 0.0040 -5.0092
Dipole moment in unit cell = -0.0000 0.0000 -6.7683 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 79 -117975.6632 -117975.7993 -117975.8952 0.0039 -5.0082
Dipole moment in unit cell = -0.0000 0.0000 -6.7619 D
Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e
siesta: 80 -117975.6634 -117975.8016 -117975.8975 0.0042 -5.0081
Dipole moment in unit cell = -0.0000 0.0000 -6.7501 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: 81 -117975.6636 -117975.7736 -117975.8694 0.0029 -5.0066
Dipole moment in unit cell = -0.0000 0.0000 -6.7508 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: 82 -117975.6636 -117975.7668 -117975.8625 0.0028 -5.0063
Dipole moment in unit cell = -0.0000 0.0000 -6.7666 D
Electric field for dipole correction = 0.000000 -0.000000 0.001870 Ry/Bohr/e
siesta: 83 -117975.6636 -117975.6890 -117975.7846 0.0011 -5.0035
Dipole moment in unit cell = -0.0000 0.0000 -6.7685 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 84 -117975.6634 -117975.6971 -117975.7926 0.0011 -5.0036
Dipole moment in unit cell = -0.0000 0.0000 -6.7701 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 85 -117975.6634 -117975.7063 -117975.8018 0.0011 -5.0037
Dipole moment in unit cell = -0.0000 0.0000 -6.7739 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 86 -117975.6634 -117975.7025 -117975.7980 0.0011 -5.0042
Dipole moment in unit cell = -0.0000 0.0000 -6.7727 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 87 -117975.6634 -117975.6906 -117975.7862 0.0010 -5.0044
Dipole moment in unit cell = -0.0000 0.0000 -6.7720 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 88 -117975.6634 -117975.6856 -117975.7812 0.0010 -5.0044
Dipole moment in unit cell = -0.0000 0.0000 -6.7715 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 89 -117975.6634 -117975.6874 -117975.7829 0.0011 -5.0053
Dipole moment in unit cell = -0.0000 0.0000 -6.7711 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 90 -117975.6634 -117975.6887 -117975.7843 0.0011 -5.0054
Dipole moment in unit cell = -0.0000 0.0000 -6.7674 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 91 -117975.6635 -117975.6882 -117975.7838 0.0010 -5.0056
Dipole moment in unit cell = -0.0000 0.0000 -6.7683 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 92 -117975.6634 -117975.6851 -117975.7807 0.0010 -5.0053
Dipole moment in unit cell = -0.0000 0.0000 -6.7739 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 93 -117975.6634 -117975.6810 -117975.7766 0.0009 -5.0050
Dipole moment in unit cell = -0.0000 0.0000 -6.7771 D
Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e
siesta: 94 -117975.6633 -117975.6813 -117975.7769 0.0007 -5.0047
Dipole moment in unit cell = -0.0000 0.0000 -6.7776 D
Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e
siesta: 95 -117975.6634 -117975.6792 -117975.7748 0.0005 -5.0045
Dipole moment in unit cell = -0.0000 0.0000 -6.7774 D
Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e
siesta: 96 -117975.6634 -117975.6773 -117975.7730 0.0005 -5.0045
Dipole moment in unit cell = -0.0000 0.0000 -6.7758 D
Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e
siesta: E_KS(eV) = -117975.6658
siesta: E_KS - E_eggbox = -117975.6658
siesta: Atomic forces (eV/Ang):
1 -0.113865 0.088296 0.434248
2 -0.038533 -0.088319 0.333594
3 -0.014137 0.001651 0.275027
4 0.359400 -0.022532 0.701573
5 0.021295 0.002851 0.257442
6 -0.098318 -0.016544 0.323183
7 0.015071 -0.036174 0.322026
8 -0.002794 -0.009945 0.291923
9 0.175102 0.279491 0.706242
10 0.039979 -0.152606 0.436073
11 -0.001631 0.005904 0.276206
12 -0.413869 -0.260590 2.292959
13 0.017767 0.017891 0.119886
14 0.054638 0.062706 0.089181
15 -0.151846 -0.073395 0.104069
16 -0.096734 0.218594 0.009466
17 0.125916 -0.193720 0.008828
18 0.083155 1.180796 -0.363015
19 -0.008224 -0.022278 0.078598
20 1.073228 -0.475004 -0.406246
21 0.007247 -0.010016 0.087478
22 -1.573780 -0.862743 -2.498662
23 -0.004155 0.006550 0.099061
24 -0.164889 -0.022751 0.057408
25 -0.002743 -0.001112 -0.087490
26 -0.005668 0.000786 -0.048371
27 0.023725 0.001995 -0.080064
28 -0.005842 -0.018026 -0.081690
29 -0.018686 0.014056 -0.072011
30 0.004293 -0.126340 0.055734
31 0.003730 0.003720 -0.082871
32 -0.108978 0.080837 0.048174
33 -0.003930 0.008658 -0.085470
34 0.083067 0.075137 0.155622
35 0.004843 -0.006313 -0.080619
36 0.025009 0.028127 -0.082838
37 0.005596 -0.031417 0.021393
38 0.021066 -0.008315 0.018720
39 -0.008387 -0.027570 0.014582
40 -0.009745 0.003083 0.029169
41 0.006656 -0.043450 0.018247
42 -0.015740 0.001382 0.019795
43 -0.005300 -0.023928 0.014296
44 0.020834 -0.068527 0.020481
45 -0.004535 -0.023382 0.021409
46 -0.015082 -0.042217 -0.144271
47 0.004587 -0.011434 0.000609
48 -0.014206 -0.028938 0.012303
49 -0.002983 0.004572 -0.038628
50 -0.007921 -0.000266 -0.030040
51 -0.001922 0.000857 -0.045268
52 -0.000049 0.008868 -0.037137
53 0.007386 0.000189 -0.038232
54 0.010042 0.000324 -0.032251
55 0.000890 0.004794 -0.026217
56 0.000820 0.015077 -0.021565
57 -0.009119 -0.001522 -0.066303
58 -0.006375 0.001574 -0.079083
59 0.002062 0.005582 -0.036691
60 0.003420 0.011330 -0.068077
61 -0.004204 -0.006226 0.065634
62 0.000077 -0.014420 0.071813
63 0.003354 -0.013194 0.059724
64 -0.009202 -0.012073 0.067740
65 0.009457 -0.015112 0.068559
66 0.016315 -0.013203 0.084182
67 -0.006306 0.003676 -0.027900
68 -0.002634 -0.008486 -0.022922
69 0.010060 -0.004721 -0.018002
70 0.006583 -0.003230 -0.024689
71 -0.000479 0.004718 -0.030078
72 -0.000930 0.009833 -0.039391
73 0.000052 0.009291 -0.043687
74 -0.001825 0.010362 -0.045092
75 0.002961 0.010994 -0.040842
76 0.005694 0.010235 -0.041789
77 0.001565 0.010291 -0.047598
78 0.001102 0.008555 -0.052483
79 0.001590 -0.002668 -0.009304
80 0.001251 -0.001630 -0.008953
81 -0.001188 -0.003318 -0.013013
82 -0.001726 -0.001453 -0.008041
83 0.002627 -0.004337 -0.004570
84 0.002206 -0.004453 0.000175
85 0.001867 0.035804 0.094160
86 0.001579 0.034036 0.095911
87 -0.002975 0.041100 0.099853
88 -0.003958 0.033917 0.102088
89 -0.000993 0.033304 0.099089
90 -0.000527 0.033197 0.099667
91 0.000583 -0.013901 -0.089372
92 0.000102 -0.018947 -0.099654
93 0.001365 -0.015419 -0.096786
94 0.001415 -0.021694 -0.101489
95 -0.002806 -0.016331 -0.098736
96 -0.002117 -0.015015 -0.097240
97 0.000460 0.021542 0.153933
98 0.001069 0.021462 0.155181
99 -0.000589 0.022205 0.155153
100 0.000196 0.022194 0.154954
101 0.000632 0.021189 0.155433
102 0.000436 0.021584 0.154909
103 0.002016 -0.017251 0.014678
104 0.002047 -0.017736 0.014925
105 -0.000920 -0.017067 0.012866
106 -0.000604 -0.017370 0.012650
107 -0.000604 -0.015852 0.013823
108 -0.000266 -0.016797 0.015965
109 -0.000464 -0.169826 -0.168841
110 0.000545 -0.169227 -0.169334
111 0.000247 -0.168922 -0.168894
112 -0.000291 -0.168714 -0.168897
113 -0.000850 -0.168283 -0.170091
114 -0.001187 -0.169205 -0.169315
115 -0.000328 0.069575 -0.202283
116 -0.001115 0.070097 -0.201957
117 -0.000470 0.069416 -0.201305
118 -0.000741 0.068023 -0.202822
119 0.000478 0.066785 -0.202794
120 -0.000013 0.069806 -0.201501
121 -0.000023 0.066730 -0.341034
122 -0.000340 0.066650 -0.338574
123 0.000001 0.067638 -0.335474
124 0.000310 0.067627 -0.335320
125 -0.000088 0.066156 -0.348927
126 0.000211 0.065222 -0.349829
127 -0.000009 -0.030219 -0.205843
128 -0.000026 -0.030644 -0.208258
129 0.000038 -0.031053 -0.210782
130 -0.000015 -0.031071 -0.210469
131 -0.000013 -0.029094 -0.197536
132 -0.000021 -0.029067 -0.196639
133 0.704131 0.403840 0.308807
----------------------------------------
Tot 0.004616 -0.443868 -1.114581
----------------------------------------
Max 2.498662
Res 0.242432 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.498662 constrained
Stress-tensor-Voigt (kbar): -25.49 -24.71 -15.85 -0.04 -0.37 -0.45
(Free)E + p*V (eV/cell) -117902.9064
Target enthalpy (eV/cell) -117975.7614
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.843 -0.028 1.648 1.920 1.656 -0.078 -0.144 -0.079
0.007 0.006 0.004 0.006 0.007
2 6.761 1.843 -0.028 1.647 1.916 1.648 -0.079 -0.140 -0.077
0.007 0.006 0.004 0.006 0.007
3 6.748 1.845 -0.026 1.643 1.912 1.636 -0.077 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
4 6.757 1.848 -0.031 1.655 1.894 1.651 -0.079 -0.132 -0.077
0.007 0.006 0.003 0.006 0.007
5 6.745 1.846 -0.026 1.635 1.915 1.637 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.758 1.843 -0.027 1.631 1.907 1.670 -0.077 -0.139 -0.079
0.007 0.006 0.004 0.006 0.007
7 6.752 1.844 -0.027 1.631 1.916 1.651 -0.077 -0.139 -0.077
0.007 0.006 0.004 0.006 0.007
8 6.752 1.844 -0.027 1.632 1.913 1.650 -0.077 -0.138 -0.077
0.007 0.006 0.004 0.006 0.007
9 6.760 1.848 -0.031 1.642 1.895 1.667 -0.076 -0.132 -0.081
0.007 0.006 0.004 0.006 0.007
10 6.768 1.843 -0.028 1.656 1.920 1.649 -0.081 -0.144 -0.077
0.007 0.006 0.004 0.006 0.007
11 6.747 1.845 -0.026 1.649 1.909 1.632 -0.077 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
12 6.802 1.859 -0.049 1.739 1.794 1.722 -0.102 -0.100 -0.099
0.009 0.007 0.006 0.007 0.009
25 6.814 1.860 -0.044 1.760 1.763 1.756 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
26 6.812 1.860 -0.043 1.759 1.761 1.756 -0.103 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.815 1.859 -0.044 1.761 1.765 1.755 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.815 1.859 -0.043 1.759 1.768 1.754 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.815 1.859 -0.043 1.761 1.766 1.753 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.822 1.858 -0.043 1.760 1.777 1.754 -0.104 -0.113 -0.103
0.007 0.008 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.760 1.761 1.753 -0.103 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.817 1.857 -0.043 1.757 1.773 1.754 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
33 6.811 1.859 -0.043 1.760 1.762 1.753 -0.103 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
34 6.820 1.856 -0.042 1.757 1.781 1.752 -0.104 -0.111 -0.102
0.007 0.008 0.005 0.008 0.007
35 6.811 1.859 -0.043 1.758 1.761 1.755 -0.103 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
36 6.813 1.859 -0.043 1.755 1.766 1.756 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
49 6.821 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.768 1.753 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.822 1.854 -0.042 1.767 1.758 1.764 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.821 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.822 1.855 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.823 1.856 -0.042 1.766 1.759 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.765 1.761 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.822 1.855 -0.042 1.766 1.758 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.765 1.762 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.042 1.766 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.765 1.764 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.106 0.291 0.264 1.950 1.974 1.958 1.975 1.946 0.011
0.010 0.011 0.010 0.012 0.230 0.234 0.230
14 11.113 0.295 0.263 1.952 1.975 1.956 1.975 1.946 0.011
0.010 0.011 0.009 0.011 0.230 0.236 0.233
15 11.109 0.294 0.262 1.950 1.975 1.959 1.976 1.949 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.228
16 11.118 0.295 0.263 1.952 1.976 1.959 1.976 1.949 0.011
0.009 0.011 0.009 0.011 0.228 0.237 0.233
17 11.119 0.295 0.263 1.950 1.975 1.959 1.977 1.952 0.011
0.008 0.010 0.009 0.011 0.233 0.237 0.228
18 11.119 0.280 0.273 1.956 1.977 1.962 1.976 1.959 0.009
0.008 0.009 0.008 0.010 0.217 0.237 0.238
19 11.108 0.293 0.264 1.948 1.975 1.958 1.974 1.948 0.011
0.010 0.011 0.010 0.012 0.230 0.235 0.230
20 11.121 0.282 0.272 1.961 1.978 1.962 1.975 1.955 0.009
0.007 0.009 0.008 0.010 0.230 0.238 0.224
21 11.108 0.293 0.263 1.948 1.975 1.958 1.974 1.950 0.011
0.010 0.011 0.010 0.012 0.230 0.235 0.229
22 11.148 0.173 0.382 1.963 1.973 1.936 1.973 1.959 0.012
0.009 0.009 0.008 0.012 0.244 0.266 0.230
23 11.106 0.292 0.265 1.949 1.974 1.958 1.974 1.946 0.012
0.010 0.012 0.010 0.012 0.229 0.235 0.230
24 11.113 0.296 0.260 1.956 1.975 1.960 1.976 1.946 0.011
0.009 0.011 0.009 0.011 0.228 0.235 0.231
37 11.153 0.314 0.250 1.971 1.979 1.970 1.978 1.970 0.007
0.005 0.007 0.006 0.007 0.231 0.224 0.233
38 11.153 0.313 0.251 1.971 1.979 1.970 1.978 1.970 0.007
0.006 0.007 0.006 0.007 0.232 0.225 0.232
39 11.150 0.311 0.251 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.006 0.007 0.231 0.223 0.232
40 11.152 0.314 0.250 1.971 1.979 1.970 1.978 1.971 0.007
0.005 0.007 0.006 0.007 0.232 0.224 0.232
41 11.153 0.314 0.250 1.971 1.979 1.970 1.978 1.970 0.007
0.005 0.007 0.006 0.007 0.231 0.224 0.232
42 11.153 0.314 0.250 1.971 1.979 1.971 1.978 1.971 0.007
0.005 0.007 0.005 0.007 0.232 0.224 0.232
43 11.154 0.315 0.249 1.972 1.978 1.969 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.234
44 11.154 0.315 0.249 1.973 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.231 0.223 0.234
45 11.154 0.315 0.250 1.972 1.978 1.969 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.234
46 11.150 0.307 0.253 1.972 1.978 1.971 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.233 0.222 0.235
47 11.154 0.316 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.233
48 11.152 0.313 0.250 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.231 0.222 0.234
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.165 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
65 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.233
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
70 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.581 1.765 0.007 0.119 0.285 0.143 0.011 0.058 0.023
0.019 0.041 0.039 0.048 0.025
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1146 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.48409601 0.42099633 0.37154849 1 1 O
0.48429849 0.92065594 0.37150650 1 2 O
0.98435684 0.17046972 0.37200146 1 3 O
0.98516904 0.67042084 0.37220477 1 4 O
0.65104340 0.17047949 0.37211149 1 5 O
0.65079183 0.67043620 0.37216058 1 6 O
0.81765803 0.42075178 0.37153391 1 7 O
0.81762401 0.92078052 0.37152825 1 8 O
0.15142539 0.42132269 0.37171989 1 9 O
0.15110892 0.92049487 0.37160564 1 10 O
0.31775173 0.17048322 0.37210394 1 11 O
0.31684517 0.66996670 0.37298106 1 12 O
0.65105011 0.33714000 0.36374155 2 13 Zn
0.65113175 0.83721326 0.36371746 2 14 Zn
0.98400382 0.33704906 0.36374385 2 15 Zn
0.98412648 0.83759696 0.36370702 2 16 Zn
0.31796672 0.33673906 0.36368902 2 17 Zn
0.31787508 0.83938300 0.36352774 2 18 Zn
0.48439588 0.08780206 0.36360506 2 19 Zn
0.48680116 0.58694423 0.36338697 2 20 Zn
0.15112385 0.08775796 0.36361402 2 21 Zn
0.14759500 0.58612982 0.36245747 2 22 Zn
0.81764020 0.08778645 0.36362327 2 23 Zn
0.81728633 0.58774617 0.36359553 2 24 Zn
0.65105853 0.32898619 0.32110371 1 25 O
0.65104937 0.82894028 0.32111468 1 26 O
0.98444192 0.32924867 0.32117298 1 27 O
0.98438922 0.82916305 0.32116864 1 28 O
0.31769664 0.32904044 0.32111687 1 29 O
0.31775766 0.82879054 0.32118388 1 30 O
0.48440645 0.08116448 0.32074771 1 31 O
0.48419423 0.58131756 0.32080334 1 32 O
0.15124076 0.08106464 0.32080662 1 33 O
0.15136187 0.58120394 0.32091289 1 34 O
0.81751002 0.08102059 0.32080629 1 35 O
0.81757908 0.58113930 0.32078369 1 36 O
0.81769014 0.41281243 0.30913856 2 37 Zn
0.81773266 0.91282939 0.30913984 2 38 Zn
0.15106435 0.41280460 0.30912297 2 39 Zn
0.15105490 0.91285689 0.30913346 2 40 Zn
0.48441844 0.41279417 0.30915399 2 41 Zn
0.48437402 0.91287844 0.30915507 2 42 Zn
0.65102647 0.16297891 0.30767655 2 43 Zn
0.65108062 0.66289560 0.30766428 2 44 Zn
0.31774660 0.16299748 0.30768178 2 45 Zn
0.31771958 0.66295009 0.30762570 2 46 Zn
0.98437902 0.16298886 0.30789234 2 47 Zn
0.98434831 0.66294984 0.30782621 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.23549541 0.62786869 0.40989165 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 2
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3298 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117976.2519 -117975.8897 -117975.9853 0.6895 -5.0381
Dipole moment in unit cell = 0.0000 -0.0000 16.4039 D
Electric field for dipole correction = -0.000000 0.000000 -0.004534 Ry/Bohr/e
siesta: 2 -118039.9458 -117970.5037 -117970.5688 1.2476 -2.3827
Dipole moment in unit cell = -0.0000 0.0000 -5.5479 D
Electric field for dipole correction = 0.000000 -0.000000 0.001533 Ry/Bohr/e
siesta: 3 -117976.3248 -117975.8364 -117975.9637 0.1109 -4.9557
Dipole moment in unit cell = -0.0000 0.0000 -6.4764 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 4 -117976.0883 -117975.8703 -117975.9627 0.0607 -5.0063
Dipole moment in unit cell = -0.0000 0.0000 -6.6609 D
Electric field for dipole correction = 0.000000 -0.000000 0.001841 Ry/Bohr/e
siesta: 5 -117976.0599 -117975.8775 -117975.9715 0.0413 -5.0174
Dipole moment in unit cell = -0.0000 0.0000 -6.7899 D
Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e
siesta: 6 -117976.0458 -117975.8844 -117975.9809 0.0276 -5.0225
Dipole moment in unit cell = -0.0000 0.0000 -6.7190 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 7 -117976.0469 -117975.8864 -117975.9853 0.0345 -5.0136
Dipole moment in unit cell = -0.0000 0.0000 -6.7409 D
Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e
siesta: 8 -117976.0438 -117975.8909 -117975.9885 0.0321 -5.0093
Dipole moment in unit cell = -0.0000 0.0000 -6.8033 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 9 -117976.0404 -117975.9064 -117976.0042 0.0284 -4.9949
Dipole moment in unit cell = -0.0000 0.0000 -6.7837 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 10 -117976.0421 -117975.9164 -117976.0134 0.0406 -4.9878
Dipole moment in unit cell = -0.0000 0.0000 -6.7548 D
Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e
siesta: 11 -117976.0385 -117975.9397 -117976.0362 0.0258 -5.0062
Dipole moment in unit cell = -0.0000 0.0000 -6.7579 D
Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e
siesta: 12 -117976.0373 -117975.9461 -117976.0432 0.0212 -5.0108
Dipole moment in unit cell = -0.0000 0.0000 -6.7978 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 13 -117976.0373 -117975.9633 -117976.0606 0.0316 -5.0066
Dipole moment in unit cell = -0.0000 0.0000 -6.7942 D
Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e
siesta: 14 -117976.0363 -117975.9716 -117976.0687 0.0259 -5.0120
Dipole moment in unit cell = -0.0000 0.0000 -6.7960 D
Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e
siesta: 15 -117976.0354 -117975.9821 -117976.0795 0.0191 -5.0168
Dipole moment in unit cell = -0.0000 0.0000 -6.8333 D
Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e
siesta: 16 -117976.0339 -117975.9920 -117976.0898 0.0074 -5.0162
Dipole moment in unit cell = -0.0000 0.0000 -6.8364 D
Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e
siesta: 17 -117976.0337 -117975.9934 -117976.0918 0.0070 -5.0155
Dipole moment in unit cell = -0.0000 0.0000 -6.8615 D
Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e
siesta: 18 -117976.0330 -117976.0059 -117976.1042 0.0054 -5.0094
Dipole moment in unit cell = -0.0000 0.0000 -6.8588 D
Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e
siesta: 19 -117976.0331 -117976.0074 -117976.1059 0.0061 -5.0092
Dipole moment in unit cell = -0.0000 0.0000 -6.8480 D
Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e
siesta: 20 -117976.0329 -117976.0128 -117976.1113 0.0038 -5.0113
Dipole moment in unit cell = -0.0000 0.0000 -6.8459 D
Electric field for dipole correction = 0.000000 -0.000000 0.001892 Ry/Bohr/e
siesta: 21 -117976.0329 -117976.0150 -117976.1136 0.0038 -5.0114
Dipole moment in unit cell = -0.0000 0.0000 -6.8414 D
Electric field for dipole correction = 0.000000 -0.000000 0.001891 Ry/Bohr/e
siesta: 22 -117976.0330 -117976.0175 -117976.1161 0.0036 -5.0123
Dipole moment in unit cell = -0.0000 0.0000 -6.8327 D
Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e
siesta: 23 -117976.0331 -117976.0182 -117976.1167 0.0029 -5.0138
Dipole moment in unit cell = -0.0000 0.0000 -6.8306 D
Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e
siesta: 24 -117976.0331 -117976.0182 -117976.1167 0.0024 -5.0142
Dipole moment in unit cell = -0.0000 0.0000 -6.8199 D
Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e
siesta: 25 -117976.0333 -117976.0246 -117976.1232 0.0034 -5.0154
Dipole moment in unit cell = -0.0000 0.0000 -6.8250 D
Electric field for dipole correction = 0.000000 -0.000000 0.001886 Ry/Bohr/e
siesta: 26 -117976.0331 -117976.0251 -117976.1236 0.0018 -5.0154
Dipole moment in unit cell = -0.0000 0.0000 -6.8276 D
Electric field for dipole correction = 0.000000 -0.000000 0.001887 Ry/Bohr/e
siesta: 27 -117976.0331 -117976.0261 -117976.1247 0.0013 -5.0152
Dipole moment in unit cell = -0.0000 0.0000 -6.8305 D
Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e
siesta: 28 -117976.0331 -117976.0264 -117976.1250 0.0012 -5.0151
Dipole moment in unit cell = -0.0000 0.0000 -6.8314 D
Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e
siesta: 29 -117976.0331 -117976.0269 -117976.1254 0.0010 -5.0150
Dipole moment in unit cell = -0.0000 0.0000 -6.8319 D
Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e
siesta: 30 -117976.0331 -117976.0278 -117976.1263 0.0009 -5.0150
Dipole moment in unit cell = -0.0000 0.0000 -6.8344 D
Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e
siesta: 31 -117976.0331 -117976.0301 -117976.1287 0.0005 -5.0148
Dipole moment in unit cell = -0.0000 0.0000 -6.8349 D
Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e
siesta: 32 -117976.0330 -117976.0302 -117976.1288 0.0005 -5.0148
Dipole moment in unit cell = -0.0000 0.0000 -6.8338 D
Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e
siesta: 33 -117976.0330 -117976.0307 -117976.1292 0.0005 -5.0149
Dipole moment in unit cell = -0.0000 0.0000 -6.8358 D
Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e
siesta: E_KS(eV) = -117976.0320
siesta: Atomic forces (eV/Ang):
1 -0.058081 -0.058338 0.424075
2 0.103686 0.015148 0.335410
3 -0.000320 -0.019750 0.245307
4 0.083443 0.081211 0.673557
5 0.004761 0.001434 0.226658
6 0.048774 0.085148 0.325626
7 -0.001432 -0.004101 0.303724
8 -0.020874 0.019444 0.278785
9 0.116062 0.014500 0.688416
10 -0.075677 -0.024581 0.425819
11 -0.000842 -0.042122 0.254334
12 -0.483569 -0.288833 2.032954
13 -0.019307 0.009289 0.107050
14 0.022718 0.027368 0.079096
15 0.001761 -0.014118 0.111300
16 -0.034719 0.056318 0.023715
17 0.030052 -0.055576 0.021855
18 0.029286 0.254618 -0.201274
19 0.012950 -0.013954 0.071980
20 0.316740 -0.078967 -0.236616
21 -0.010180 -0.023831 0.082945
22 -0.620349 -0.239988 -1.678385
23 -0.003484 0.000903 0.077046
24 -0.026180 0.038037 0.084602
25 -0.005571 0.004735 -0.041874
26 -0.006447 -0.011235 -0.020117
27 0.032665 0.019970 -0.025747
28 0.009664 -0.038021 -0.036098
29 -0.022656 0.023886 -0.034864
30 -0.006905 -0.121056 0.052031
31 -0.004783 -0.004914 -0.047122
32 -0.095457 0.054064 0.033782
33 -0.000454 -0.005728 -0.042502
34 0.054514 0.035509 -0.163131
35 0.007808 -0.006872 -0.044274
36 0.040141 0.012525 -0.029087
37 -0.002122 -0.016355 0.006160
38 -0.000108 -0.002296 0.002523
39 0.001398 -0.063188 -0.048719
40 -0.003140 -0.001619 -0.003276
41 0.005544 -0.018775 -0.005245
42 0.002312 0.001008 -0.003533
43 0.000642 -0.012557 0.000070
44 0.007518 -0.013518 -0.007481
45 -0.003043 -0.016506 0.005081
46 0.030100 0.002958 -0.141078
47 -0.000533 -0.012636 -0.008769
48 -0.046899 0.012911 -0.058099
49 -0.000855 0.006473 -0.037450
50 -0.006565 -0.002107 -0.030042
51 -0.000204 0.014897 -0.027316
52 0.004055 0.002684 -0.029317
53 0.004203 0.007317 -0.030838
54 0.004837 -0.004361 -0.027189
55 0.000636 0.004426 -0.028509
56 -0.003507 0.011748 -0.014794
57 -0.008279 -0.000354 -0.068840
58 0.005186 -0.004372 -0.063461
59 0.001592 0.007037 -0.037041
60 -0.003489 0.007225 -0.064364
61 -0.004955 -0.005679 0.067761
62 -0.002546 -0.018542 0.070711
63 0.003647 -0.010845 0.061773
64 -0.000315 -0.016956 0.059767
65 0.009949 -0.012612 0.070315
66 0.009945 -0.016454 0.064514
67 -0.003460 -0.000770 -0.028749
68 -0.002496 0.001977 -0.029723
69 0.004735 -0.007037 -0.018478
70 0.005041 0.000738 -0.025300
71 0.001767 0.002672 -0.028044
72 0.000633 0.010651 -0.036919
73 0.000158 0.008992 -0.044774
74 -0.001340 0.011180 -0.044898
75 0.002864 0.010400 -0.041743
76 0.004274 0.011263 -0.039835
77 0.001533 0.009759 -0.048218
78 0.002065 0.009330 -0.050247
79 0.001112 -0.001980 -0.008966
80 0.001235 -0.003185 -0.006977
81 -0.000315 -0.002934 -0.013169
82 -0.001329 -0.002107 -0.007476
83 0.002219 -0.004039 -0.005396
84 0.001849 -0.004682 0.000240
85 0.001800 0.035803 0.094700
86 0.001073 0.033970 0.095238
87 -0.002922 0.041003 0.100497
88 -0.003948 0.033653 0.099685
89 -0.000961 0.033405 0.099823
90 -0.000006 0.033162 0.099603
91 0.000484 -0.014476 -0.089737
92 -0.000334 -0.018416 -0.099583
93 0.001282 -0.015598 -0.096126
94 0.001337 -0.021291 -0.101108
95 -0.002592 -0.016983 -0.098668
96 -0.001632 -0.014482 -0.097153
97 0.000470 0.021608 0.153930
98 0.001071 0.021640 0.155344
99 -0.000598 0.022226 0.155071
100 0.000246 0.022330 0.155008
101 0.000611 0.021190 0.155341
102 0.000310 0.021694 0.155063
103 0.002018 -0.017337 0.014637
104 0.002037 -0.017867 0.015030
105 -0.000946 -0.017130 0.012960
106 -0.000683 -0.017509 0.012853
107 -0.000564 -0.015927 0.013823
108 -0.000184 -0.016933 0.016171
109 -0.000429 -0.170040 -0.169174
110 0.000504 -0.169603 -0.169788
111 0.000202 -0.169153 -0.169228
112 -0.000320 -0.169125 -0.169335
113 -0.000841 -0.168513 -0.170432
114 -0.001135 -0.169615 -0.169666
115 -0.000330 0.070042 -0.202562
116 -0.001134 0.070279 -0.202295
117 -0.000435 0.069880 -0.201572
118 -0.000715 0.068265 -0.203186
119 0.000434 0.067272 -0.203106
120 -0.000025 0.069996 -0.201924
121 -0.000029 0.066599 -0.342126
122 -0.000345 0.066630 -0.339664
123 -0.000001 0.067503 -0.336570
124 0.000315 0.067575 -0.336399
125 -0.000077 0.065989 -0.350003
126 0.000235 0.065189 -0.350930
127 -0.000007 -0.030121 -0.205053
128 -0.000020 -0.030533 -0.207474
129 0.000037 -0.030959 -0.209995
130 -0.000019 -0.030966 -0.209682
131 -0.000013 -0.028999 -0.196749
132 -0.000019 -0.028955 -0.195861
133 0.591953 0.337386 -0.211562
----------------------------------------
Tot 0.028445 -0.324946 -1.148323
----------------------------------------
Max 2.032954
Res 0.177258 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.032954 constrained
Stress-tensor-Voigt (kbar): -25.17 -24.35 -15.72 0.04 -0.31 -0.35
(Free)E + p*V (eV/cell) -117904.1869
Target enthalpy (eV/cell) -117976.1306
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.844 -0.028 1.648 1.918 1.659 -0.078 -0.144 -0.080
0.007 0.006 0.004 0.006 0.007
2 6.763 1.843 -0.028 1.649 1.916 1.649 -0.079 -0.140 -0.077
0.007 0.006 0.004 0.006 0.007
3 6.748 1.845 -0.026 1.642 1.913 1.635 -0.077 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
4 6.754 1.850 -0.031 1.657 1.881 1.656 -0.080 -0.131 -0.077
0.007 0.006 0.004 0.006 0.007
5 6.745 1.846 -0.026 1.634 1.914 1.637 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.761 1.843 -0.028 1.632 1.908 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.007
7 6.753 1.844 -0.027 1.630 1.918 1.651 -0.077 -0.140 -0.077
0.007 0.006 0.004 0.006 0.007
8 6.753 1.844 -0.027 1.632 1.914 1.651 -0.077 -0.138 -0.077
0.007 0.006 0.004 0.006 0.007
9 6.757 1.850 -0.031 1.645 1.883 1.670 -0.076 -0.131 -0.082
0.007 0.006 0.004 0.006 0.007
10 6.768 1.843 -0.028 1.658 1.918 1.649 -0.081 -0.144 -0.076
0.007 0.006 0.004 0.006 0.007
11 6.748 1.845 -0.026 1.649 1.910 1.632 -0.077 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
12 6.784 1.855 -0.043 1.737 1.771 1.724 -0.101 -0.095 -0.100
0.009 0.006 0.006 0.006 0.008
25 6.815 1.859 -0.044 1.759 1.765 1.756 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.759 1.762 1.756 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.816 1.859 -0.044 1.760 1.766 1.755 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.816 1.859 -0.043 1.758 1.769 1.754 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.815 1.859 -0.043 1.761 1.767 1.753 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.823 1.858 -0.044 1.761 1.776 1.756 -0.104 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.759 1.763 1.753 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.819 1.858 -0.043 1.759 1.772 1.756 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
33 6.812 1.859 -0.043 1.759 1.764 1.752 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.830 1.857 -0.044 1.765 1.779 1.761 -0.106 -0.111 -0.105
0.007 0.008 0.005 0.008 0.007
35 6.811 1.859 -0.043 1.758 1.762 1.755 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
36 6.814 1.859 -0.043 1.755 1.768 1.755 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
49 6.821 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.768 1.754 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.822 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.823 1.856 -0.042 1.766 1.759 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.765 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.759 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.824 1.855 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.042 1.766 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.825 1.855 -0.043 1.765 1.764 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.109 0.293 0.263 1.951 1.974 1.959 1.975 1.946 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
14 11.113 0.295 0.262 1.953 1.975 1.956 1.975 1.946 0.011
0.009 0.011 0.009 0.011 0.230 0.236 0.232
15 11.113 0.297 0.260 1.951 1.975 1.959 1.976 1.949 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
16 11.119 0.296 0.262 1.953 1.976 1.959 1.975 1.949 0.011
0.009 0.011 0.009 0.011 0.229 0.237 0.233
17 11.120 0.296 0.262 1.950 1.975 1.959 1.977 1.952 0.011
0.009 0.011 0.009 0.011 0.233 0.237 0.229
18 11.123 0.284 0.271 1.957 1.978 1.962 1.975 1.960 0.009
0.007 0.009 0.008 0.010 0.218 0.237 0.238
19 11.110 0.294 0.263 1.949 1.975 1.958 1.974 1.949 0.011
0.010 0.011 0.010 0.012 0.230 0.235 0.230
20 11.125 0.285 0.271 1.962 1.977 1.963 1.975 1.956 0.009
0.008 0.009 0.008 0.009 0.230 0.238 0.225
21 11.111 0.295 0.262 1.948 1.975 1.959 1.974 1.950 0.011
0.009 0.011 0.010 0.012 0.230 0.235 0.230
22 11.140 0.177 0.373 1.964 1.973 1.943 1.973 1.960 0.011
0.008 0.008 0.008 0.010 0.243 0.258 0.231
23 11.107 0.293 0.265 1.949 1.974 1.958 1.974 1.946 0.012
0.010 0.012 0.010 0.012 0.229 0.235 0.231
24 11.119 0.301 0.258 1.957 1.975 1.961 1.976 1.947 0.011
0.009 0.011 0.009 0.011 0.229 0.235 0.231
37 11.154 0.315 0.250 1.971 1.979 1.970 1.978 1.970 0.007
0.005 0.007 0.006 0.007 0.231 0.225 0.233
38 11.152 0.313 0.251 1.971 1.979 1.970 1.978 1.970 0.007
0.005 0.007 0.006 0.007 0.232 0.225 0.232
39 11.151 0.310 0.252 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.230 0.224 0.233
40 11.153 0.314 0.250 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.232
41 11.153 0.315 0.250 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.233
42 11.153 0.314 0.250 1.971 1.979 1.971 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.232 0.225 0.232
43 11.154 0.315 0.249 1.972 1.978 1.969 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.234
44 11.154 0.315 0.249 1.973 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.231 0.224 0.234
45 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.234
46 11.148 0.304 0.254 1.973 1.978 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.232 0.222 0.234
47 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.233
48 11.153 0.312 0.251 1.973 1.978 1.971 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.232 0.223 0.233
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.165 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
65 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.165 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
70 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.553 1.725 0.006 0.121 0.294 0.144 0.012 0.053 0.024
0.019 0.041 0.041 0.048 0.025
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1213 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.48369302 0.42126696 0.37185879 1 1 O
0.48416211 0.92038524 0.37174487 1 2 O
0.98430681 0.17047478 0.37219799 1 3 O
0.98644100 0.67035178 0.37270609 1 4 O
0.65111877 0.17048823 0.37229545 1 5 O
0.65044387 0.67038549 0.37239151 1 6 O
0.81771137 0.42064091 0.37176402 1 7 O
0.81761412 0.92075004 0.37173685 1 8 O
0.15204509 0.42217933 0.37222455 1 9 O
0.15125041 0.92002714 0.37191725 1 10 O
0.31774596 0.17050132 0.37230130 1 11 O
0.31538044 0.66916799 0.37461955 1 12 O
0.65111299 0.33719484 0.36382722 2 13 Zn
0.65132512 0.83740545 0.36378118 2 14 Zn
0.98346642 0.33682411 0.36381821 2 15 Zn
0.98378413 0.83826695 0.36371378 2 16 Zn
0.31841235 0.33614531 0.36369533 2 17 Zn
0.31816937 0.84300213 0.36326834 2 18 Zn
0.48436678 0.08773378 0.36366123 2 19 Zn
0.49059944 0.58548835 0.36309668 2 20 Zn
0.15114950 0.08772726 0.36367653 2 21 Zn
0.14202520 0.58348552 0.36067200 2 22 Zn
0.81762550 0.08780652 0.36369406 2 23 Zn
0.81670277 0.58767644 0.36363655 2 24 Zn
0.65104883 0.32898278 0.32104119 1 25 O
0.65102931 0.82894269 0.32108011 1 26 O
0.98452588 0.32925479 0.32111577 1 27 O
0.98436854 0.82910780 0.32111026 1 28 O
0.31763050 0.32908352 0.32106541 1 29 O
0.31777285 0.82840331 0.32122371 1 30 O
0.48441965 0.08117588 0.32068849 1 31 O
0.48380854 0.58156533 0.32083777 1 32 O
0.15122685 0.08109117 0.32074554 1 33 O
0.15165585 0.58143424 0.32102409 1 34 O
0.81752716 0.08100124 0.32074868 1 35 O
0.81766759 0.58122551 0.32072450 1 36 O
0.81770994 0.41271614 0.30915385 2 37 Zn
0.81780721 0.91280391 0.30915322 2 38 Zn
0.15103466 0.41272009 0.30913339 2 39 Zn
0.15102041 0.91286633 0.30915430 2 40 Zn
0.48444200 0.41266099 0.30916703 2 41 Zn
0.48431832 0.91288267 0.30916922 2 42 Zn
0.65100771 0.16290558 0.30768677 2 43 Zn
0.65115436 0.66268556 0.30767891 2 44 Zn
0.31773055 0.16292582 0.30769708 2 45 Zn
0.31766620 0.66282070 0.30752261 2 46 Zn
0.98439525 0.16295381 0.30789278 2 47 Zn
0.98429803 0.66286114 0.30783501 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.23798741 0.62910645 0.41011231 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 3
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.4354 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117976.9635 -117976.1803 -117976.2789 0.9872 -5.1122
Dipole moment in unit cell = 0.0000 -0.0000 21.5568 D
Electric field for dipole correction = -0.000000 0.000000 -0.005958 Ry/Bohr/e
siesta: 2 -118078.1592 -117967.0901 -117967.1388 1.8512 -1.7751
Dipole moment in unit cell = -0.0000 0.0000 -6.0064 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 3 -117976.5272 -117976.1187 -117976.2639 0.1182 -5.0288
Dipole moment in unit cell = -0.0000 0.0000 -6.6643 D
Electric field for dipole correction = 0.000000 -0.000000 0.001842 Ry/Bohr/e
siesta: 4 -117976.3916 -117976.1484 -117976.2427 0.0852 -5.0509
Dipole moment in unit cell = -0.0000 0.0000 -6.6791 D
Electric field for dipole correction = 0.000000 -0.000000 0.001846 Ry/Bohr/e
siesta: 5 -117976.3854 -117976.1452 -117976.2493 0.0541 -5.0382
Dipole moment in unit cell = -0.0000 0.0000 -6.7326 D
Electric field for dipole correction = 0.000000 -0.000000 0.001861 Ry/Bohr/e
siesta: 6 -117976.3783 -117976.1428 -117976.2456 0.0544 -5.0180
Dipole moment in unit cell = -0.0000 0.0000 -6.7557 D
Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e
siesta: 7 -117976.3766 -117976.1407 -117976.2420 0.0661 -4.9927
Dipole moment in unit cell = -0.0000 0.0000 -6.7379 D
Electric field for dipole correction = 0.000000 -0.000000 0.001862 Ry/Bohr/e
siesta: 8 -117976.3675 -117976.1498 -117976.2500 0.0473 -5.0095
Dipole moment in unit cell = -0.0000 0.0000 -6.7489 D
Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e
siesta: 9 -117976.3649 -117976.1547 -117976.2555 0.0444 -5.0003
Dipole moment in unit cell = -0.0000 0.0000 -6.7700 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 10 -117976.3651 -117976.1604 -117976.2604 0.0668 -4.9866
Dipole moment in unit cell = -0.0000 0.0000 -6.7834 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 11 -117976.3678 -117976.1729 -117976.2722 0.0869 -4.9820
Dipole moment in unit cell = -0.0000 0.0000 -6.7752 D
Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e
siesta: 12 -117976.3625 -117976.1895 -117976.2882 0.0698 -4.9974
Dipole moment in unit cell = -0.0000 0.0000 -6.7788 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 13 -117976.3593 -117976.1989 -117976.2980 0.0491 -5.0081
Dipole moment in unit cell = -0.0000 0.0000 -6.7911 D
Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e
siesta: 14 -117976.3559 -117976.2153 -117976.3148 0.0270 -5.0161
Dipole moment in unit cell = -0.0000 0.0000 -6.7988 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 15 -117976.3550 -117976.2225 -117976.3226 0.0258 -5.0163
Dipole moment in unit cell = -0.0000 0.0000 -6.8253 D
Electric field for dipole correction = 0.000000 -0.000000 0.001887 Ry/Bohr/e
siesta: 16 -117976.3534 -117976.2373 -117976.3376 0.0113 -5.0163
Dipole moment in unit cell = -0.0000 0.0000 -6.8395 D
Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e
siesta: 17 -117976.3537 -117976.2437 -117976.3442 0.0380 -5.0050
Dipole moment in unit cell = -0.0000 0.0000 -6.8436 D
Electric field for dipole correction = 0.000000 -0.000000 0.001892 Ry/Bohr/e
siesta: 18 -117976.3529 -117976.2517 -117976.3521 0.0253 -5.0074
Dipole moment in unit cell = -0.0000 0.0000 -6.8314 D
Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e
siesta: 19 -117976.3529 -117976.2719 -117976.3723 0.0361 -5.0038
Dipole moment in unit cell = -0.0000 0.0000 -6.8481 D
Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e
siesta: 20 -117976.3522 -117976.2812 -117976.3819 0.0234 -5.0043
Dipole moment in unit cell = -0.0000 0.0000 -6.8546 D
Electric field for dipole correction = 0.000000 -0.000000 0.001895 Ry/Bohr/e
siesta: 21 -117976.3519 -117976.2847 -117976.3854 0.0106 -5.0067
Dipole moment in unit cell = -0.0000 0.0000 -6.8338 D
Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e
siesta: 22 -117976.3519 -117976.2935 -117976.3942 0.0097 -5.0096
Dipole moment in unit cell = -0.0000 0.0000 -6.8112 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 23 -117976.3519 -117976.3111 -117976.4119 0.0031 -5.0153
Dipole moment in unit cell = -0.0000 0.0000 -6.8045 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 24 -117976.3520 -117976.3122 -117976.4130 0.0102 -5.0139
Dipole moment in unit cell = -0.0000 0.0000 -6.8055 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 25 -117976.3521 -117976.3174 -117976.4181 0.0043 -5.0151
Dipole moment in unit cell = -0.0000 0.0000 -6.8046 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 26 -117976.3520 -117976.3241 -117976.4248 0.0056 -5.0147
Dipole moment in unit cell = -0.0000 0.0000 -6.8067 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 27 -117976.3521 -117976.3241 -117976.4248 0.0062 -5.0142
Dipole moment in unit cell = -0.0000 0.0000 -6.8045 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 28 -117976.3520 -117976.3238 -117976.4245 0.0048 -5.0150
Dipole moment in unit cell = -0.0000 0.0000 -6.8056 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 29 -117976.3520 -117976.3256 -117976.4263 0.0036 -5.0153
Dipole moment in unit cell = -0.0000 0.0000 -6.8134 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 30 -117976.3519 -117976.3345 -117976.4351 0.0028 -5.0143
Dipole moment in unit cell = -0.0000 0.0000 -6.8163 D
Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e
siesta: 31 -117976.3519 -117976.3364 -117976.4371 0.0019 -5.0143
Dipole moment in unit cell = -0.0000 0.0000 -6.8172 D
Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e
siesta: 32 -117976.3519 -117976.3370 -117976.4376 0.0017 -5.0143
Dipole moment in unit cell = -0.0000 0.0000 -6.8176 D
Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e
siesta: 33 -117976.3518 -117976.3427 -117976.4433 0.0011 -5.0144
Dipole moment in unit cell = -0.0000 0.0000 -6.8173 D
Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e
siesta: 34 -117976.3518 -117976.3431 -117976.4437 0.0011 -5.0144
Dipole moment in unit cell = -0.0000 0.0000 -6.8160 D
Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e
siesta: 35 -117976.3518 -117976.3462 -117976.4468 0.0005 -5.0147
Dipole moment in unit cell = -0.0000 0.0000 -6.8155 D
Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e
siesta: E_KS(eV) = -117976.3462
siesta: Atomic forces (eV/Ang):
1 0.016181 -0.268308 0.395426
2 0.334100 0.167321 0.340346
3 0.021594 -0.053636 0.205828
4 -0.220816 0.202788 0.681906
5 -0.023007 0.001585 0.184603
6 0.278395 0.259796 0.345961
7 -0.030579 0.047940 0.265646
8 -0.048674 0.065481 0.254957
9 0.045711 -0.270637 0.653431
10 -0.251313 0.155858 0.398706
11 0.000271 -0.116288 0.226881
12 -0.491949 -0.279734 1.477849
13 -0.073550 -0.004658 0.086784
14 -0.031207 -0.032558 0.061025
15 0.220022 0.068281 0.121770
16 0.072512 -0.188231 0.047167
17 -0.106709 0.121045 0.041272
18 -0.074261 -0.338398 0.023790
19 0.044785 -0.003307 0.054735
20 -0.215402 0.294639 -0.023287
21 -0.040744 -0.045395 0.069298
22 -0.005456 0.094001 -0.163522
23 0.000799 -0.010488 0.041263
24 0.177251 0.127677 0.128237
25 -0.010735 0.015205 0.032273
26 -0.008299 -0.032354 0.026600
27 0.049704 0.054368 0.059207
28 0.037099 -0.077023 0.035599
29 -0.033736 0.044542 0.024007
30 -0.027326 -0.117998 0.047316
31 -0.019800 -0.020833 0.013459
32 -0.076395 0.013297 0.006436
33 0.005057 -0.030059 0.025300
34 0.055666 -0.011985 -0.981946
35 0.012846 -0.009310 0.012618
36 0.070331 -0.012167 0.055385
37 -0.014020 0.001688 -0.026132
38 -0.039846 0.010253 -0.026096
39 0.018200 -0.132072 -0.158734
40 0.002942 0.004868 -0.049617
41 0.003543 0.012712 -0.046569
42 0.034721 -0.000859 -0.042136
43 0.008585 0.001693 -0.019594
44 -0.013118 0.061416 -0.050124
45 0.004440 -0.003787 -0.022972
46 0.108080 0.075630 -0.151401
47 -0.009400 -0.014062 -0.024460
48 -0.115186 0.091322 -0.183974
49 0.003131 0.010596 -0.035477
50 -0.003829 -0.006151 -0.030537
51 0.002518 0.039786 0.004806
52 0.010634 -0.008289 -0.016720
53 -0.002053 0.019699 -0.019309
54 -0.004213 -0.012744 -0.019239
55 -0.000060 0.004106 -0.032816
56 -0.010288 0.005829 -0.003301
57 -0.006220 0.002303 -0.073207
58 0.024966 -0.015200 -0.034440
59 0.000214 0.010192 -0.037676
60 -0.016416 -0.000487 -0.055732
61 -0.006544 -0.004720 0.071210
62 -0.008170 -0.026075 0.068187
63 0.004649 -0.006877 0.065113
64 0.015293 -0.025869 0.046658
65 0.010634 -0.008797 0.072938
66 -0.000179 -0.021999 0.030596
67 0.002686 -0.009238 -0.030145
68 -0.001977 0.020542 -0.041027
69 -0.005224 -0.012165 -0.019449
70 0.001913 0.009271 -0.026674
71 0.005395 -0.001182 -0.024740
72 0.003339 0.013032 -0.033294
73 0.000474 0.008312 -0.047340
74 -0.000321 0.012916 -0.044562
75 0.002510 0.009217 -0.043882
76 0.001753 0.013359 -0.036764
77 0.001536 0.008642 -0.049971
78 0.003627 0.010767 -0.046118
79 0.000065 -0.000580 -0.008744
80 0.001074 -0.006244 -0.003749
81 0.001342 -0.001964 -0.013631
82 -0.000560 -0.003776 -0.006556
83 0.001584 -0.003256 -0.007574
84 0.001230 -0.005479 0.000067
85 0.001531 0.035702 0.096053
86 0.000102 0.033978 0.094069
87 -0.002774 0.040782 0.101982
88 -0.003736 0.033351 0.095822
89 -0.000843 0.033620 0.101554
90 0.000818 0.033218 0.099693
91 0.000319 -0.015837 -0.090344
92 -0.001041 -0.017172 -0.099394
93 0.000932 -0.016314 -0.094874
94 0.001076 -0.020262 -0.100326
95 -0.002041 -0.018422 -0.098309
96 -0.000665 -0.013271 -0.096910
97 0.000471 0.021560 0.153460
98 0.001074 0.021735 0.155317
99 -0.000527 0.022156 0.154435
100 0.000421 0.022328 0.154823
101 0.000565 0.021025 0.154599
102 0.000204 0.021661 0.154984
103 0.002048 -0.017196 0.014075
104 0.002096 -0.018013 0.014707
105 -0.001053 -0.016896 0.012586
106 -0.000883 -0.017649 0.012720
107 -0.000532 -0.015689 0.013407
108 -0.000035 -0.017025 0.016120
109 -0.000325 -0.169896 -0.168942
110 0.000466 -0.169727 -0.169834
111 0.000118 -0.169035 -0.168997
112 -0.000372 -0.169288 -0.169377
113 -0.000864 -0.168416 -0.170177
114 -0.001064 -0.169783 -0.169544
115 -0.000366 0.070193 -0.202384
116 -0.001204 0.070157 -0.202313
117 -0.000383 0.070011 -0.201326
118 -0.000658 0.068236 -0.203207
119 0.000406 0.067454 -0.202987
120 -0.000009 0.069871 -0.202068
121 -0.000051 0.066606 -0.341971
122 -0.000322 0.066729 -0.339472
123 0.000010 0.067510 -0.336445
124 0.000283 0.067679 -0.336203
125 -0.000056 0.065977 -0.349852
126 0.000247 0.065325 -0.350746
127 -0.000007 -0.030164 -0.205307
128 -0.000011 -0.030568 -0.207710
129 0.000038 -0.031006 -0.210255
130 -0.000026 -0.031010 -0.209914
131 -0.000011 -0.029050 -0.197007
132 -0.000018 -0.028985 -0.196105
133 0.381684 0.225760 -0.812621
----------------------------------------
Tot 0.050846 -0.081312 -1.313097
----------------------------------------
Max 1.477849
Res 0.153142 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.477849 constrained
Stress-tensor-Voigt (kbar): -24.82 -23.85 -15.72 0.12 -0.23 -0.14
(Free)E + p*V (eV/cell) -117905.4284
Target enthalpy (eV/cell) -117976.4469
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.769 1.845 -0.029 1.646 1.915 1.662 -0.077 -0.144 -0.081
0.007 0.006 0.004 0.006 0.007
2 6.767 1.844 -0.029 1.652 1.916 1.651 -0.080 -0.140 -0.076
0.007 0.006 0.004 0.006 0.007
3 6.748 1.845 -0.026 1.641 1.914 1.635 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
4 6.748 1.854 -0.031 1.659 1.855 1.667 -0.079 -0.128 -0.078
0.007 0.006 0.004 0.006 0.007
5 6.744 1.846 -0.026 1.633 1.914 1.637 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.766 1.844 -0.028 1.634 1.909 1.673 -0.078 -0.140 -0.078
0.007 0.006 0.004 0.006 0.007
7 6.754 1.843 -0.027 1.629 1.921 1.651 -0.076 -0.140 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.755 1.844 -0.027 1.632 1.915 1.653 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.750 1.854 -0.031 1.650 1.859 1.675 -0.076 -0.128 -0.082
0.006 0.006 0.004 0.006 0.007
10 6.770 1.845 -0.029 1.661 1.914 1.649 -0.082 -0.144 -0.076
0.007 0.006 0.004 0.006 0.007
11 6.750 1.845 -0.027 1.649 1.913 1.631 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
12 6.761 1.849 -0.035 1.734 1.740 1.727 -0.097 -0.089 -0.098
0.008 0.005 0.007 0.005 0.007
25 6.815 1.859 -0.044 1.758 1.768 1.755 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.757 1.764 1.755 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.817 1.859 -0.044 1.760 1.769 1.754 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.817 1.859 -0.043 1.757 1.772 1.754 -0.103 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.817 1.859 -0.043 1.761 1.769 1.753 -0.104 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.824 1.858 -0.044 1.763 1.774 1.759 -0.105 -0.112 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.758 1.766 1.752 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.822 1.858 -0.044 1.763 1.770 1.758 -0.105 -0.111 -0.103
0.007 0.008 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.759 1.767 1.751 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.846 1.858 -0.048 1.779 1.773 1.775 -0.111 -0.108 -0.110
0.007 0.009 0.006 0.008 0.007
35 6.811 1.859 -0.043 1.757 1.763 1.754 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.815 1.858 -0.043 1.756 1.771 1.754 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.822 1.854 -0.042 1.767 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.768 1.754 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.823 1.854 -0.042 1.767 1.758 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.823 1.856 -0.042 1.766 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.043 1.765 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.824 1.855 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.827 1.855 -0.043 1.767 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.115 0.298 0.261 1.951 1.975 1.960 1.976 1.947 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
14 11.114 0.297 0.260 1.954 1.976 1.957 1.976 1.946 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.232
15 11.121 0.303 0.258 1.952 1.975 1.960 1.977 1.950 0.011
0.009 0.011 0.009 0.011 0.233 0.234 0.229
16 11.121 0.298 0.261 1.954 1.977 1.960 1.975 1.949 0.011
0.008 0.010 0.009 0.011 0.229 0.236 0.233
17 11.122 0.298 0.261 1.950 1.974 1.960 1.977 1.952 0.011
0.009 0.011 0.009 0.011 0.233 0.236 0.229
18 11.129 0.290 0.270 1.958 1.978 1.963 1.973 1.960 0.009
0.007 0.009 0.009 0.009 0.220 0.237 0.238
19 11.115 0.297 0.262 1.949 1.975 1.960 1.974 1.950 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
20 11.131 0.291 0.269 1.963 1.975 1.963 1.975 1.956 0.009
0.008 0.009 0.008 0.009 0.231 0.238 0.226
21 11.116 0.299 0.261 1.949 1.975 1.960 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.231
22 11.132 0.183 0.362 1.966 1.972 1.950 1.974 1.963 0.009
0.008 0.006 0.007 0.009 0.243 0.249 0.231
23 11.110 0.294 0.264 1.949 1.974 1.959 1.974 1.946 0.011
0.010 0.012 0.010 0.012 0.230 0.235 0.231
24 11.129 0.308 0.255 1.959 1.975 1.962 1.976 1.948 0.010
0.009 0.010 0.008 0.010 0.230 0.234 0.232
37 11.155 0.316 0.249 1.972 1.979 1.970 1.979 1.970 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.233
38 11.152 0.313 0.251 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.006 0.007 0.232 0.225 0.232
39 11.152 0.308 0.253 1.971 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.228 0.226 0.234
40 11.155 0.315 0.249 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.231
41 11.155 0.316 0.249 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.230 0.225 0.233
42 11.154 0.314 0.250 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.231
43 11.154 0.315 0.249 1.972 1.978 1.969 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.233
44 11.155 0.316 0.249 1.973 1.978 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.233
45 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.233
46 11.145 0.299 0.256 1.973 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.223 0.232
47 11.153 0.315 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.231 0.223 0.233
48 11.153 0.309 0.253 1.973 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.006 0.232 0.225 0.232
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.165 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
65 11.166 0.322 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.166 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
70 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.493 1.641 0.007 0.125 0.303 0.147 0.015 0.050 0.025
0.020 0.042 0.045 0.048 0.026
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1217 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.48322565 0.42158083 0.37221867 1 1 O
0.48400395 0.92007129 0.37202134 1 2 O
0.98424878 0.17048065 0.37242591 1 3 O
0.98791621 0.67027168 0.37328752 1 4 O
0.65120618 0.17049837 0.37250880 1 5 O
0.65004031 0.67032668 0.37265935 1 6 O
0.81777323 0.42051232 0.37203090 1 7 O
0.81760265 0.92071468 0.37197879 1 8 O
0.15276382 0.42317285 0.37280985 1 9 O
0.15141451 0.91948466 0.37227865 1 10 O
0.31773927 0.17052231 0.37253021 1 11 O
0.31368166 0.66824166 0.37651984 1 12 O
0.65118592 0.33725843 0.36392657 2 13 Zn
0.65154938 0.83762835 0.36385509 2 14 Zn
0.98284314 0.33656321 0.36390446 2 15 Zn
0.98338707 0.83904400 0.36372163 2 16 Zn
0.31892919 0.33545668 0.36370265 2 17 Zn
0.31851070 0.84719956 0.36296749 2 18 Zn
0.48433302 0.08765459 0.36372636 2 19 Zn
0.49500464 0.58379984 0.36276000 2 20 Zn
0.15117924 0.08769166 0.36374903 2 21 Zn
0.13556541 0.58041869 0.35860122 2 22 Zn
0.81760844 0.08782980 0.36377616 2 23 Zn
0.81602596 0.58759557 0.36368413 2 24 Zn
0.65103757 0.32897883 0.32096868 1 25 O
0.65100605 0.82894548 0.32104002 1 26 O
0.98462327 0.32926188 0.32104942 1 27 O
0.98434457 0.82904372 0.32104256 1 28 O
0.31755380 0.32913348 0.32100573 1 29 O
0.31779047 0.82795420 0.32126990 1 30 O
0.48443496 0.08118910 0.32061981 1 31 O
0.48336122 0.58185268 0.32087769 1 32 O
0.15121072 0.08112195 0.32067471 1 33 O
0.15199681 0.58170133 0.32115307 1 34 O
0.81754704 0.08097879 0.32068186 1 35 O
0.81777024 0.58132549 0.32065585 1 36 O
0.81773291 0.41260446 0.30917158 2 37 Zn
0.81789368 0.91277435 0.30916873 2 38 Zn
0.15100024 0.41262209 0.30914548 2 39 Zn
0.15098041 0.91287729 0.30917848 2 40 Zn
0.48446932 0.41250654 0.30918215 2 41 Zn
0.48425371 0.91288758 0.30918562 2 42 Zn
0.65098595 0.16282052 0.30769862 2 43 Zn
0.65123987 0.66244197 0.30769588 2 44 Zn
0.31771194 0.16284270 0.30771482 2 45 Zn
0.31760430 0.66267063 0.30740304 2 46 Zn
0.98441408 0.16291317 0.30789328 2 47 Zn
0.98423972 0.66275827 0.30784520 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.24087761 0.63054200 0.41036824 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 4
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2616 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.0469 -117976.2197 -117976.3204 0.9846 -5.1614
Dipole moment in unit cell = 0.0000 -0.0000 14.0580 D
Electric field for dipole correction = -0.000000 0.000000 -0.003886 Ry/Bohr/e
siesta: 2 -118041.2399 -117968.5203 -117968.5785 1.6708 -2.1605
Dipole moment in unit cell = -0.0000 0.0000 -4.5234 D
Electric field for dipole correction = 0.000000 -0.000000 0.001250 Ry/Bohr/e
siesta: 3 -117977.2131 -117976.1277 -117976.2119 0.2884 -4.8702
Dipole moment in unit cell = -0.0000 0.0000 -6.0875 D
Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e
siesta: 4 -117976.4677 -117976.2109 -117976.3037 0.1833 -5.0252
Dipole moment in unit cell = -0.0000 0.0000 -6.5158 D
Electric field for dipole correction = 0.000000 -0.000000 0.001801 Ry/Bohr/e
siesta: 5 -117976.3682 -117976.2224 -117976.3203 0.0974 -5.0484
Dipole moment in unit cell = -0.0000 0.0000 -6.4767 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 6 -117976.3665 -117976.2199 -117976.3256 0.0790 -5.0355
Dipole moment in unit cell = -0.0000 0.0000 -6.5106 D
Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e
siesta: 7 -117976.3653 -117976.2188 -117976.3242 0.1048 -5.0076
Dipole moment in unit cell = -0.0000 0.0000 -6.5623 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: 8 -117976.3548 -117976.2217 -117976.3243 0.0923 -4.9978
Dipole moment in unit cell = -0.0000 0.0000 -6.6624 D
Electric field for dipole correction = 0.000000 -0.000000 0.001841 Ry/Bohr/e
siesta: 9 -117976.3411 -117976.2294 -117976.3321 0.0621 -5.0076
Dipole moment in unit cell = -0.0000 0.0000 -6.7076 D
Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e
siesta: 10 -117976.3386 -117976.2335 -117976.3338 0.0626 -4.9930
Dipole moment in unit cell = -0.0000 0.0000 -6.7106 D
Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e
siesta: 11 -117976.3352 -117976.2407 -117976.3397 0.0620 -4.9826
Dipole moment in unit cell = -0.0000 0.0000 -6.6933 D
Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e
siesta: 12 -117976.3372 -117976.2430 -117976.3439 0.0739 -4.9820
Dipole moment in unit cell = -0.0000 0.0000 -6.7070 D
Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e
siesta: 13 -117976.3439 -117976.2570 -117976.3578 0.1014 -5.0103
Dipole moment in unit cell = -0.0000 0.0000 -6.6835 D
Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e
siesta: 14 -117976.3349 -117976.2542 -117976.3491 0.0152 -5.0013
Dipole moment in unit cell = -0.0000 0.0000 -6.6873 D
Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e
siesta: 15 -117976.3337 -117976.2548 -117976.3545 0.0287 -5.0005
Dipole moment in unit cell = -0.0000 0.0000 -6.6706 D
Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e
siesta: 16 -117976.3300 -117976.2620 -117976.3623 0.0441 -5.0038
Dipole moment in unit cell = -0.0000 0.0000 -6.6637 D
Electric field for dipole correction = 0.000000 -0.000000 0.001842 Ry/Bohr/e
siesta: 17 -117976.3294 -117976.2642 -117976.3649 0.0416 -5.0061
Dipole moment in unit cell = -0.0000 0.0000 -6.6948 D
Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e
siesta: 18 -117976.3275 -117976.2714 -117976.3723 0.0391 -5.0036
Dipole moment in unit cell = -0.0000 0.0000 -6.7022 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 19 -117976.3273 -117976.2726 -117976.3735 0.0376 -5.0025
Dipole moment in unit cell = -0.0000 0.0000 -6.7296 D
Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e
siesta: 20 -117976.3262 -117976.2800 -117976.3808 0.0330 -4.9987
Dipole moment in unit cell = -0.0000 0.0000 -6.7405 D
Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e
siesta: 21 -117976.3257 -117976.2847 -117976.3854 0.0250 -4.9991
Dipole moment in unit cell = -0.0000 0.0000 -6.7456 D
Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e
siesta: 22 -117976.3256 -117976.2900 -117976.3907 0.0075 -5.0010
Dipole moment in unit cell = -0.0000 0.0000 -6.7280 D
Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e
siesta: 23 -117976.3256 -117976.2910 -117976.3916 0.0097 -5.0031
Dipole moment in unit cell = -0.0000 0.0000 -6.7277 D
Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e
siesta: 24 -117976.3256 -117976.2914 -117976.3922 0.0086 -5.0033
Dipole moment in unit cell = -0.0000 0.0000 -6.7190 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 25 -117976.3256 -117976.2943 -117976.3951 0.0073 -5.0045
Dipole moment in unit cell = -0.0000 0.0000 -6.7110 D
Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e
siesta: 26 -117976.3257 -117976.3016 -117976.4023 0.0068 -5.0057
Dipole moment in unit cell = -0.0000 0.0000 -6.7117 D
Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e
siesta: 27 -117976.3257 -117976.3025 -117976.4030 0.0070 -5.0055
Dipole moment in unit cell = -0.0000 0.0000 -6.7220 D
Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e
siesta: 28 -117976.3257 -117976.3075 -117976.4080 0.0029 -5.0055
Dipole moment in unit cell = -0.0000 0.0000 -6.7124 D
Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e
siesta: 29 -117976.3257 -117976.3094 -117976.4098 0.0038 -5.0069
Dipole moment in unit cell = -0.0000 0.0000 -6.7177 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 30 -117976.3258 -117976.3133 -117976.4137 0.0015 -5.0063
Dipole moment in unit cell = -0.0000 0.0000 -6.7166 D
Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e
siesta: 31 -117976.3258 -117976.3139 -117976.4143 0.0023 -5.0062
Dipole moment in unit cell = -0.0000 0.0000 -6.7168 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 32 -117976.3257 -117976.3158 -117976.4162 0.0020 -5.0062
Dipole moment in unit cell = -0.0000 0.0000 -6.7179 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 33 -117976.3258 -117976.3163 -117976.4167 0.0025 -5.0060
Dipole moment in unit cell = -0.0000 0.0000 -6.7203 D
Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e
siesta: 34 -117976.3257 -117976.3168 -117976.4172 0.0026 -5.0056
Dipole moment in unit cell = -0.0000 0.0000 -6.7213 D
Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e
siesta: 35 -117976.3258 -117976.3215 -117976.4218 0.0008 -5.0058
Dipole moment in unit cell = -0.0000 0.0000 -6.7205 D
Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e
siesta: 36 -117976.3257 -117976.3215 -117976.4219 0.0008 -5.0058
Dipole moment in unit cell = -0.0000 0.0000 -6.7187 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 37 -117976.3257 -117976.3224 -117976.4227 0.0005 -5.0061
Dipole moment in unit cell = -0.0000 0.0000 -6.7178 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: E_KS(eV) = -117976.3225
siesta: Atomic forces (eV/Ang):
1 0.084825 -0.477588 0.354540
2 0.606642 0.326228 0.347244
3 0.046017 -0.091057 0.168818
4 -0.368848 0.237736 0.693571
5 -0.056057 0.004056 0.148551
6 0.537983 0.474454 0.401274
7 -0.068204 0.106732 0.209899
8 -0.080614 0.116166 0.223066
9 -0.043102 -0.402186 0.622834
10 -0.439384 0.334847 0.366634
11 -0.000175 -0.199047 0.208807
12 -0.282506 -0.141198 0.647703
13 -0.132989 -0.029326 0.066235
14 -0.092638 -0.102951 0.040517
15 0.442187 0.136849 0.148421
16 0.208484 -0.463510 0.078990
17 -0.243110 0.313813 0.066374
18 -0.205845 -1.065081 0.178246
19 0.084831 0.020808 0.039936
20 -0.986632 0.351107 0.144358
21 -0.077988 -0.059953 0.060397
22 0.433517 0.157744 2.071055
23 0.002505 -0.017395 -0.000467
24 0.392009 0.204454 0.193027
25 -0.015591 0.028364 0.114092
26 -0.010731 -0.058579 0.080718
27 0.071642 0.101435 0.152024
28 0.071267 -0.127342 0.115127
29 -0.049270 0.072906 0.087291
30 -0.052978 -0.112285 0.032693
31 -0.038995 -0.040719 0.082947
32 -0.055168 -0.035264 -0.033941
33 0.012160 -0.058155 0.104597
34 0.198231 -0.022256 -2.579342
35 0.018136 -0.012404 0.078726
36 0.110383 -0.040902 0.150541
37 -0.030927 0.008869 -0.063831
38 -0.081787 0.027284 -0.058364
39 0.039877 -0.240998 -0.301680
40 0.015980 0.012725 -0.102514
41 0.009543 0.041501 -0.094052
42 0.065530 -0.004013 -0.086053
43 0.022859 0.029152 -0.040396
44 -0.036301 0.151459 -0.100257
45 0.006413 0.011288 -0.055005
46 0.206564 0.158337 -0.154459
47 -0.020033 -0.016991 -0.044787
48 -0.209303 0.202513 -0.342028
49 0.008238 0.016397 -0.032021
50 -0.000250 -0.011802 -0.031295
51 0.005208 0.069733 0.044789
52 0.017753 -0.021573 -0.002793
53 -0.009858 0.034158 -0.006595
54 -0.014859 -0.022853 -0.010550
55 -0.001167 0.004188 -0.037306
56 -0.017469 -0.001478 0.010563
57 -0.003252 0.006295 -0.077761
58 0.048005 -0.028812 0.002958
59 -0.001846 0.014596 -0.037795
60 -0.033073 -0.010451 -0.044760
61 -0.008599 -0.003779 0.074817
62 -0.016101 -0.035344 0.063993
63 0.006069 -0.002504 0.068486
64 0.034559 -0.037287 0.031491
65 0.011363 -0.004949 0.075449
66 -0.011561 -0.028845 -0.009886
67 0.011180 -0.020158 -0.032029
68 -0.001073 0.043760 -0.053787
69 -0.017589 -0.019434 -0.021143
70 -0.002191 0.021471 -0.028741
71 0.009126 -0.006051 -0.021357
72 0.006520 0.016986 -0.029610
73 0.000938 0.007384 -0.050273
74 0.001135 0.015087 -0.043260
75 0.001946 0.007699 -0.046269
76 -0.001431 0.016025 -0.032494
77 0.001522 0.007081 -0.051900
78 0.005301 0.012535 -0.039986
79 -0.001470 0.001428 -0.008115
80 0.000844 -0.010298 0.000520
81 0.003481 -0.000410 -0.013684
82 0.000374 -0.006276 -0.004906
83 0.000878 -0.001927 -0.010035
84 0.000516 -0.006687 0.000078
85 0.001114 0.035427 0.097309
86 -0.001220 0.034251 0.091965
87 -0.002527 0.040446 0.103395
88 -0.003261 0.033258 0.090721
89 -0.000674 0.033824 0.103275
90 0.001729 0.033532 0.099320
91 0.000166 -0.017898 -0.091505
92 -0.001869 -0.015298 -0.099458
93 0.000329 -0.017540 -0.093775
94 0.000609 -0.018697 -0.099694
95 -0.001246 -0.020451 -0.098101
96 0.000640 -0.011509 -0.096886
97 0.000435 0.021601 0.153080
98 0.000994 0.021771 0.155717
99 -0.000413 0.022165 0.153841
100 0.000704 0.022262 0.154998
101 0.000488 0.020894 0.153865
102 0.000051 0.021509 0.155176
103 0.002119 -0.016940 0.013714
104 0.002157 -0.018310 0.014559
105 -0.001192 -0.016562 0.012422
106 -0.001082 -0.017949 0.012787
107 -0.000468 -0.015299 0.013273
108 0.000141 -0.017281 0.016320
109 -0.000168 -0.169696 -0.168702
110 0.000478 -0.169846 -0.170020
111 0.000020 -0.168854 -0.168759
112 -0.000441 -0.169450 -0.169587
113 -0.000916 -0.168271 -0.169908
114 -0.001035 -0.169950 -0.169538
115 -0.000456 0.070163 -0.202246
116 -0.001338 0.070097 -0.202419
117 -0.000310 0.069967 -0.201090
118 -0.000584 0.068275 -0.203284
119 0.000415 0.067459 -0.202913
120 0.000038 0.069803 -0.202332
121 -0.000095 0.066609 -0.342031
122 -0.000308 0.066759 -0.339422
123 0.000015 0.067512 -0.336544
124 0.000276 0.067695 -0.336173
125 -0.000021 0.065942 -0.349888
126 0.000265 0.065378 -0.350730
127 -0.000009 -0.030153 -0.205328
128 -0.000004 -0.030563 -0.207707
129 0.000041 -0.030999 -0.210280
130 -0.000031 -0.031016 -0.209909
131 -0.000007 -0.029045 -0.197035
132 -0.000017 -0.028974 -0.196115
133 0.056758 0.035918 -1.039971
----------------------------------------
Tot 0.091874 -0.382503 -1.518744
----------------------------------------
Max 2.579342
Res 0.236710 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.579342 constrained
Stress-tensor-Voigt (kbar): -24.67 -23.42 -16.33 0.07 -0.11 0.17
(Free)E + p*V (eV/cell) -117905.3677
Target enthalpy (eV/cell) -117976.4229
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.769 1.846 -0.029 1.645 1.913 1.664 -0.076 -0.144 -0.081
0.007 0.006 0.004 0.006 0.007
2 6.771 1.844 -0.029 1.656 1.914 1.652 -0.081 -0.141 -0.075
0.007 0.006 0.004 0.007 0.007
3 6.748 1.845 -0.026 1.640 1.915 1.634 -0.076 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.737 1.859 -0.031 1.659 1.824 1.679 -0.079 -0.124 -0.079
0.007 0.006 0.004 0.005 0.006
5 6.743 1.846 -0.026 1.632 1.914 1.636 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.770 1.844 -0.029 1.636 1.908 1.677 -0.078 -0.141 -0.077
0.007 0.006 0.004 0.006 0.007
7 6.756 1.843 -0.027 1.628 1.924 1.651 -0.076 -0.141 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.758 1.844 -0.027 1.632 1.915 1.656 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.739 1.858 -0.031 1.657 1.830 1.679 -0.076 -0.125 -0.082
0.006 0.006 0.004 0.006 0.007
10 6.771 1.846 -0.029 1.664 1.911 1.649 -0.083 -0.144 -0.074
0.007 0.006 0.004 0.007 0.007
11 6.751 1.845 -0.027 1.650 1.916 1.629 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
12 6.749 1.847 -0.030 1.729 1.721 1.729 -0.092 -0.090 -0.093
0.006 0.004 0.007 0.005 0.006
25 6.816 1.859 -0.044 1.758 1.771 1.754 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.756 1.766 1.754 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.818 1.858 -0.044 1.759 1.772 1.753 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
28 6.818 1.858 -0.043 1.756 1.775 1.755 -0.103 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.818 1.859 -0.044 1.760 1.773 1.752 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.826 1.859 -0.045 1.764 1.772 1.762 -0.105 -0.112 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.813 1.859 -0.043 1.758 1.769 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.825 1.858 -0.044 1.767 1.768 1.760 -0.106 -0.111 -0.103
0.007 0.008 0.006 0.008 0.007
33 6.814 1.858 -0.043 1.758 1.770 1.750 -0.102 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.866 1.861 -0.052 1.796 1.761 1.792 -0.117 -0.100 -0.115
0.008 0.010 0.007 0.009 0.007
35 6.811 1.859 -0.043 1.757 1.765 1.753 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.818 1.858 -0.043 1.758 1.775 1.752 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.822 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.041 1.768 1.755 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.824 1.854 -0.042 1.767 1.759 1.767 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.823 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.823 1.856 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.825 1.855 -0.043 1.765 1.763 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.825 1.855 -0.042 1.766 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.042 1.765 1.762 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.768 1.762 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.122 0.303 0.260 1.952 1.975 1.961 1.976 1.947 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.232
14 11.115 0.298 0.259 1.955 1.976 1.959 1.976 1.946 0.011
0.009 0.011 0.009 0.011 0.229 0.234 0.232
15 11.131 0.311 0.255 1.953 1.975 1.962 1.977 1.950 0.011
0.009 0.011 0.009 0.011 0.235 0.234 0.230
16 11.125 0.302 0.259 1.955 1.977 1.961 1.975 1.949 0.011
0.008 0.010 0.009 0.011 0.229 0.235 0.234
17 11.125 0.302 0.260 1.951 1.974 1.961 1.977 1.953 0.011
0.009 0.011 0.008 0.011 0.234 0.235 0.230
18 11.134 0.295 0.269 1.959 1.978 1.963 1.971 1.959 0.009
0.007 0.009 0.009 0.009 0.220 0.237 0.239
19 11.120 0.301 0.261 1.950 1.975 1.961 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.232
20 11.136 0.296 0.269 1.962 1.974 1.963 1.975 1.958 0.009
0.008 0.009 0.008 0.009 0.231 0.239 0.226
21 11.123 0.304 0.259 1.949 1.975 1.961 1.974 1.952 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.232
22 11.125 0.187 0.359 1.969 1.970 1.950 1.972 1.968 0.008
0.008 0.006 0.007 0.008 0.242 0.242 0.230
23 11.113 0.297 0.263 1.949 1.974 1.959 1.974 1.946 0.011
0.010 0.011 0.010 0.012 0.230 0.235 0.231
24 11.142 0.317 0.252 1.960 1.976 1.964 1.977 1.950 0.010
0.008 0.010 0.008 0.010 0.232 0.234 0.234
37 11.158 0.318 0.248 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.234
38 11.152 0.312 0.251 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.005 0.007 0.232 0.225 0.232
39 11.154 0.305 0.256 1.972 1.980 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.225 0.228 0.236
40 11.157 0.316 0.249 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
41 11.157 0.317 0.249 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.230 0.226 0.234
42 11.155 0.315 0.250 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
43 11.153 0.314 0.249 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.233
44 11.155 0.316 0.248 1.974 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.232
45 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.233
46 11.140 0.294 0.258 1.974 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.230
47 11.153 0.314 0.249 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
48 11.154 0.304 0.256 1.974 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.230
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.165 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.166 0.320 0.245 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
70 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.411 1.529 0.009 0.134 0.305 0.153 0.020 0.049 0.027
0.021 0.043 0.048 0.047 0.027
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1222 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.48350277 0.42139473 0.37200529 1 1 O
0.48409773 0.92025744 0.37185742 1 2 O
0.98428319 0.17047717 0.37229077 1 3 O
0.98704153 0.67031917 0.37294278 1 4 O
0.65115435 0.17049236 0.37238230 1 5 O
0.65027959 0.67036155 0.37250055 1 6 O
0.81773655 0.42058857 0.37187266 1 7 O
0.81760945 0.92073565 0.37183534 1 8 O
0.15233767 0.42258377 0.37246282 1 9 O
0.15131721 0.91980631 0.37206437 1 10 O
0.31774324 0.17050986 0.37239449 1 11 O
0.31468890 0.66879090 0.37539312 1 12 O
0.65114268 0.33722073 0.36386766 2 13 Zn
0.65141641 0.83749619 0.36381127 2 14 Zn
0.98321269 0.33671790 0.36385332 2 15 Zn
0.98362249 0.83858327 0.36371698 2 16 Zn
0.31862275 0.33586498 0.36369831 2 17 Zn
0.31830832 0.84471082 0.36314587 2 18 Zn
0.48435303 0.08770154 0.36368774 2 19 Zn
0.49239271 0.58480099 0.36295962 2 20 Zn
0.15116161 0.08771277 0.36370604 2 21 Zn
0.13939554 0.58223707 0.35982902 2 22 Zn
0.81761855 0.08781600 0.36372748 2 23 Zn
0.81642725 0.58764352 0.36365592 2 24 Zn
0.65104424 0.32898117 0.32101167 1 25 O
0.65101984 0.82894382 0.32106379 1 26 O
0.98456553 0.32925767 0.32108876 1 27 O
0.98435878 0.82908171 0.32108270 1 28 O
0.31759928 0.32910386 0.32104112 1 29 O
0.31778002 0.82822049 0.32124251 1 30 O
0.48442588 0.08118126 0.32066053 1 31 O
0.48362645 0.58168230 0.32085402 1 32 O
0.15122029 0.08110370 0.32071671 1 33 O
0.15179465 0.58154296 0.32107660 1 34 O
0.81753525 0.08099210 0.32072148 1 35 O
0.81770938 0.58126621 0.32069655 1 36 O
0.81771929 0.41267067 0.30916107 2 37 Zn
0.81784241 0.91279188 0.30915953 2 38 Zn
0.15102065 0.41268020 0.30913831 2 39 Zn
0.15100413 0.91287080 0.30916414 2 40 Zn
0.48445312 0.41259812 0.30917318 2 41 Zn
0.48429202 0.91288467 0.30917589 2 42 Zn
0.65099885 0.16287095 0.30769159 2 43 Zn
0.65118917 0.66258640 0.30768582 2 44 Zn
0.31772297 0.16289198 0.30770430 2 45 Zn
0.31764100 0.66275961 0.30747393 2 46 Zn
0.98440292 0.16293727 0.30789298 2 47 Zn
0.98427430 0.66281926 0.30783916 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.23916396 0.62969084 0.41021649 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 5
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -5.9710 D
Electric field for dipole correction = 0.000000 -0.000000 0.001650 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117976.6179 -117976.3978 -117976.4981 0.2913 -4.9291
Dipole moment in unit cell = -0.0000 0.0000 -23.7356 D
Electric field for dipole correction = 0.000000 -0.000000 0.006561 Ry/Bohr/e
siesta: 2 -118008.6883 -117973.9376 -117974.0309 1.7995 -3.2677
Dipole moment in unit cell = -0.0000 0.0000 -6.5696 D
Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e
siesta: 3 -117976.4848 -117976.3791 -117976.4627 0.2557 -4.9432
Dipole moment in unit cell = -0.0000 0.0000 -6.8718 D
Electric field for dipole correction = 0.000000 -0.000000 0.001899 Ry/Bohr/e
siesta: 4 -117976.4460 -117976.3650 -117976.4613 0.1904 -4.9516
Dipole moment in unit cell = -0.0000 0.0000 -6.7092 D
Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e
siesta: 5 -117976.4372 -117976.3695 -117976.4697 0.1969 -4.9698
Dipole moment in unit cell = -0.0000 0.0000 -6.7331 D
Electric field for dipole correction = 0.000000 -0.000000 0.001861 Ry/Bohr/e
siesta: 6 -117976.4136 -117976.3598 -117976.4588 0.0452 -5.0068
Dipole moment in unit cell = -0.0000 0.0000 -6.6321 D
Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e
siesta: 7 -117976.4153 -117976.3673 -117976.4650 0.1376 -5.0032
Dipole moment in unit cell = -0.0000 0.0000 -6.7623 D
Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e
siesta: 8 -117976.4059 -117976.3583 -117976.4581 0.0374 -5.0232
Dipole moment in unit cell = -0.0000 0.0000 -6.7596 D
Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e
siesta: 9 -117976.4035 -117976.3593 -117976.4579 0.0354 -5.0241
Dipole moment in unit cell = -0.0000 0.0000 -6.8108 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 10 -117976.4001 -117976.3610 -117976.4607 0.0431 -5.0156
Dipole moment in unit cell = -0.0000 0.0000 -6.8532 D
Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e
siesta: 11 -117976.4015 -117976.3546 -117976.4573 0.0613 -5.0227
Dipole moment in unit cell = -0.0000 0.0000 -6.8213 D
Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e
siesta: 12 -117976.3992 -117976.3585 -117976.4597 0.0324 -5.0126
Dipole moment in unit cell = -0.0000 0.0000 -6.7809 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 13 -117976.3990 -117976.3573 -117976.4602 0.0405 -5.0095
Dipole moment in unit cell = -0.0000 0.0000 -6.7778 D
Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e
siesta: 14 -117976.3988 -117976.3560 -117976.4579 0.0165 -5.0128
Dipole moment in unit cell = -0.0000 0.0000 -6.7919 D
Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e
siesta: 15 -117976.3986 -117976.3595 -117976.4612 0.0321 -5.0054
Dipole moment in unit cell = -0.0000 0.0000 -6.7922 D
Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e
siesta: 16 -117976.3983 -117976.3594 -117976.4609 0.0196 -5.0074
Dipole moment in unit cell = -0.0000 0.0000 -6.7806 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 17 -117976.3977 -117976.3660 -117976.4674 0.0098 -5.0093
Dipole moment in unit cell = -0.0000 0.0000 -6.7752 D
Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e
siesta: 18 -117976.3976 -117976.3677 -117976.4689 0.0109 -5.0096
Dipole moment in unit cell = -0.0000 0.0000 -6.7729 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 19 -117976.3975 -117976.3742 -117976.4752 0.0041 -5.0120
Dipole moment in unit cell = -0.0000 0.0000 -6.7746 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 20 -117976.3974 -117976.3752 -117976.4761 0.0031 -5.0124
Dipole moment in unit cell = -0.0000 0.0000 -6.7731 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 21 -117976.3975 -117976.3796 -117976.4805 0.0023 -5.0132
Dipole moment in unit cell = -0.0000 0.0000 -6.7717 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 22 -117976.3975 -117976.3809 -117976.4818 0.0022 -5.0130
Dipole moment in unit cell = -0.0000 0.0000 -6.7731 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 23 -117976.3974 -117976.3828 -117976.4836 0.0021 -5.0126
Dipole moment in unit cell = -0.0000 0.0000 -6.7823 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 24 -117976.3973 -117976.3868 -117976.4877 0.0013 -5.0120
Dipole moment in unit cell = -0.0000 0.0000 -6.7828 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 25 -117976.3973 -117976.3872 -117976.4880 0.0012 -5.0117
Dipole moment in unit cell = -0.0000 0.0000 -6.7828 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 26 -117976.3973 -117976.3881 -117976.4889 0.0011 -5.0116
Dipole moment in unit cell = -0.0000 0.0000 -6.7793 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 27 -117976.3973 -117976.3909 -117976.4917 0.0006 -5.0120
Dipole moment in unit cell = -0.0000 0.0000 -6.7790 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 28 -117976.3974 -117976.3912 -117976.4921 0.0005 -5.0120
Dipole moment in unit cell = -0.0000 0.0000 -6.7803 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 29 -117976.3973 -117976.3931 -117976.4939 0.0004 -5.0118
Dipole moment in unit cell = -0.0000 0.0000 -6.7797 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: E_KS(eV) = -117976.3937
siesta: Atomic forces (eV/Ang):
1 0.045637 -0.357739 0.380060
2 0.443676 0.234040 0.342744
3 0.031513 -0.068608 0.189602
4 -0.306646 0.234238 0.698311
5 -0.035392 0.003319 0.168229
6 0.383982 0.345193 0.365940
7 -0.045575 0.071471 0.244225
8 -0.061971 0.086068 0.242746
9 0.013660 -0.346498 0.642834
10 -0.330015 0.232072 0.386346
11 0.000472 -0.149901 0.217974
12 -0.434418 -0.237553 1.243658
13 -0.098456 -0.012871 0.079878
14 -0.055854 -0.058360 0.050602
15 0.316319 0.095654 0.129559
16 0.131964 -0.316966 0.059723
17 -0.158991 0.203244 0.047051
18 -0.122065 -0.520746 0.094156
19 0.061192 0.008900 0.046513
20 -0.457202 0.359645 0.068217
21 -0.055325 -0.050599 0.065049
22 0.436058 0.097314 0.455950
23 0.002484 -0.012381 0.024934
24 0.273992 0.157740 0.153275
25 -0.012487 0.020840 0.065159
26 -0.009249 -0.043422 0.048864
27 0.057923 0.072375 0.097232
28 0.050334 -0.097735 0.067366
29 -0.039707 0.055795 0.049383
30 -0.037798 -0.116131 0.042049
31 -0.027703 -0.028513 0.041099
32 -0.068456 -0.006116 -0.009798
33 0.007890 -0.041299 0.057893
34 0.091161 -0.023917 -1.531143
35 0.015073 -0.010145 0.039181
36 0.085815 -0.023305 0.093310
37 -0.020551 0.006217 -0.041958
38 -0.058047 0.018079 -0.038816
39 0.029267 -0.173678 -0.216686
40 0.005684 0.008383 -0.071788
41 0.008478 0.026317 -0.066925
42 0.048488 -0.001489 -0.061244
43 0.013475 0.011146 -0.027469
44 -0.023749 0.099400 -0.068947
45 0.006577 0.000350 -0.035308
46 0.146558 0.108504 -0.155550
47 -0.013619 -0.015397 -0.032664
48 -0.151799 0.132700 -0.246316
49 0.005179 0.012903 -0.033397
50 -0.002460 -0.008551 -0.030096
51 0.003602 0.051728 0.021578
52 0.013522 -0.013588 -0.010436
53 -0.005166 0.025425 -0.013495
54 -0.008479 -0.016824 -0.014955
55 -0.000612 0.004147 -0.034075
56 -0.013121 0.002909 0.003046
57 -0.004964 0.003984 -0.074452
58 0.034158 -0.020663 -0.018845
59 -0.000588 0.012015 -0.037059
60 -0.023020 -0.004468 -0.050550
61 -0.007363 -0.004317 0.072131
62 -0.011251 -0.029864 0.066016
63 0.005199 -0.005039 0.065923
64 0.022978 -0.030410 0.039944
65 0.010944 -0.007150 0.073446
66 -0.004812 -0.024680 0.013750
67 0.006039 -0.013561 -0.031536
68 -0.001665 0.029776 -0.046852
69 -0.010241 -0.015012 -0.020700
70 0.000301 0.014025 -0.028104
71 0.007003 -0.003155 -0.023916
72 0.004636 0.014530 -0.032415
73 0.000653 0.007960 -0.048107
74 0.000252 0.013759 -0.043590
75 0.002300 0.008635 -0.044388
76 0.000471 0.014436 -0.034557
77 0.001527 0.008044 -0.050297
78 0.004312 0.011475 -0.043237
79 -0.000547 0.000180 -0.008031
80 0.000996 -0.007884 -0.001570
81 0.002214 -0.001364 -0.013219
82 -0.000191 -0.004802 -0.005473
83 0.001250 -0.002771 -0.008114
84 0.000905 -0.006003 0.000541
85 0.001369 0.035605 0.096131
86 -0.000405 0.034093 0.092824
87 -0.002687 0.040659 0.102116
88 -0.003575 0.033308 0.093356
89 -0.000766 0.033707 0.101808
90 0.001191 0.033358 0.099099
91 0.000248 -0.016608 -0.091286
92 -0.001381 -0.016414 -0.099896
93 0.000704 -0.016775 -0.094899
94 0.000908 -0.019621 -0.100541
95 -0.001720 -0.019192 -0.098722
96 -0.000148 -0.012553 -0.097388
97 0.000474 0.021621 0.153719
98 0.001061 0.021780 0.155875
99 -0.000482 0.022195 0.154588
100 0.000538 0.022358 0.155276
101 0.000534 0.021007 0.154722
102 0.000156 0.021645 0.155457
103 0.002077 -0.017125 0.014281
104 0.002105 -0.018153 0.015023
105 -0.001105 -0.016800 0.012888
106 -0.000953 -0.017801 0.013113
107 -0.000491 -0.015558 0.013699
108 0.000039 -0.017134 0.016559
109 -0.000260 -0.169807 -0.169045
110 0.000467 -0.169777 -0.170108
111 0.000073 -0.168956 -0.169097
112 -0.000402 -0.169357 -0.169645
113 -0.000888 -0.168345 -0.170270
114 -0.001051 -0.169854 -0.169737
115 -0.000399 0.070175 -0.202486
116 -0.001255 0.070120 -0.202497
117 -0.000352 0.069986 -0.201396
118 -0.000629 0.068246 -0.203386
119 0.000407 0.067450 -0.203120
120 0.000008 0.069836 -0.202316
121 -0.000066 0.066591 -0.341927
122 -0.000312 0.066724 -0.339386
123 0.000008 0.067508 -0.336416
124 0.000266 0.067659 -0.336134
125 -0.000041 0.065954 -0.349801
126 0.000250 0.065337 -0.350692
127 -0.000008 -0.030164 -0.205271
128 -0.000008 -0.030572 -0.207665
129 0.000040 -0.031008 -0.210221
130 -0.000028 -0.031019 -0.209868
131 -0.000009 -0.029053 -0.196975
132 -0.000017 -0.028987 -0.196065
133 0.273726 0.158774 -0.960293
----------------------------------------
Tot 0.383767 -0.093476 -1.506607
----------------------------------------
Max 1.531143
Res 0.172142 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.531143 constrained
Stress-tensor-Voigt (kbar): -24.76 -23.67 -15.92 0.12 -0.19 -0.03
(Free)E + p*V (eV/cell) -117905.5248
Target enthalpy (eV/cell) -117976.4946
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.769 1.845 -0.029 1.646 1.914 1.663 -0.076 -0.144 -0.081
0.007 0.006 0.004 0.006 0.007
2 6.769 1.844 -0.029 1.653 1.915 1.651 -0.081 -0.140 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.748 1.845 -0.026 1.641 1.915 1.634 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
4 6.744 1.856 -0.031 1.660 1.843 1.672 -0.079 -0.127 -0.079
0.007 0.006 0.004 0.006 0.007
5 6.744 1.846 -0.026 1.632 1.914 1.636 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.768 1.844 -0.029 1.635 1.909 1.675 -0.078 -0.140 -0.077
0.007 0.006 0.004 0.006 0.007
7 6.755 1.843 -0.027 1.628 1.923 1.651 -0.076 -0.140 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.756 1.844 -0.027 1.632 1.915 1.654 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.746 1.856 -0.031 1.653 1.847 1.677 -0.076 -0.127 -0.082
0.006 0.006 0.004 0.006 0.007
10 6.770 1.845 -0.029 1.662 1.913 1.650 -0.082 -0.144 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.751 1.845 -0.027 1.649 1.914 1.630 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
12 6.754 1.847 -0.033 1.732 1.730 1.728 -0.095 -0.089 -0.096
0.007 0.005 0.007 0.005 0.006
25 6.816 1.859 -0.044 1.758 1.769 1.754 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.757 1.765 1.754 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.817 1.859 -0.044 1.760 1.770 1.754 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
28 6.817 1.859 -0.043 1.757 1.773 1.755 -0.103 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.817 1.859 -0.043 1.760 1.771 1.753 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.825 1.858 -0.044 1.763 1.773 1.760 -0.105 -0.112 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.813 1.859 -0.043 1.758 1.767 1.752 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.823 1.858 -0.044 1.764 1.769 1.759 -0.105 -0.111 -0.103
0.007 0.008 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.758 1.768 1.751 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.854 1.859 -0.050 1.786 1.769 1.782 -0.114 -0.106 -0.112
0.007 0.009 0.006 0.009 0.007
35 6.811 1.859 -0.043 1.757 1.764 1.753 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.816 1.858 -0.043 1.757 1.773 1.753 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.822 1.854 -0.042 1.767 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.768 1.754 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.823 1.854 -0.042 1.767 1.758 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.822 1.854 -0.042 1.767 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.823 1.856 -0.042 1.765 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.043 1.765 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.824 1.855 -0.042 1.766 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.767 1.763 1.768 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.829 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.117 0.300 0.261 1.952 1.975 1.960 1.976 1.947 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
14 11.114 0.297 0.260 1.955 1.976 1.958 1.976 1.946 0.011
0.009 0.011 0.009 0.011 0.229 0.235 0.232
15 11.125 0.306 0.257 1.953 1.975 1.961 1.977 1.950 0.011
0.009 0.011 0.009 0.011 0.234 0.234 0.230
16 11.123 0.300 0.260 1.954 1.977 1.960 1.975 1.949 0.011
0.008 0.010 0.009 0.011 0.229 0.235 0.233
17 11.123 0.300 0.261 1.951 1.974 1.960 1.977 1.952 0.011
0.009 0.011 0.009 0.011 0.234 0.236 0.230
18 11.132 0.292 0.269 1.958 1.978 1.963 1.973 1.959 0.009
0.007 0.009 0.009 0.009 0.220 0.237 0.239
19 11.117 0.298 0.261 1.949 1.975 1.960 1.974 1.950 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
20 11.133 0.293 0.269 1.963 1.975 1.963 1.975 1.957 0.009
0.008 0.009 0.008 0.009 0.231 0.238 0.226
21 11.119 0.301 0.260 1.949 1.975 1.960 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.231
22 11.129 0.185 0.359 1.967 1.971 1.951 1.973 1.965 0.009
0.008 0.006 0.007 0.008 0.242 0.246 0.231
23 11.111 0.295 0.263 1.949 1.974 1.959 1.974 1.946 0.011
0.010 0.012 0.010 0.012 0.230 0.235 0.231
24 11.134 0.312 0.254 1.959 1.975 1.963 1.977 1.949 0.010
0.008 0.010 0.008 0.010 0.231 0.234 0.233
37 11.156 0.317 0.248 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.233
38 11.152 0.313 0.251 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.005 0.007 0.232 0.225 0.232
39 11.153 0.307 0.254 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.227 0.227 0.235
40 11.156 0.316 0.249 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
41 11.156 0.316 0.249 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.230 0.225 0.233
42 11.154 0.314 0.250 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.231
43 11.153 0.314 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.233
44 11.155 0.316 0.249 1.973 1.978 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.233
45 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.233
46 11.143 0.297 0.256 1.974 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.223 0.231
47 11.153 0.315 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
48 11.154 0.307 0.254 1.974 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.231
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.165 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
65 11.166 0.322 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.166 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
70 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.214 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.461 1.597 0.008 0.129 0.306 0.149 0.017 0.049 0.026
0.020 0.042 0.047 0.048 0.026
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0281
* Maximum dynamic memory allocated = 1227 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.48349065 0.42011045 0.37253256 1 1 O
0.48607615 0.92104572 0.37230994 1 2 O
0.98440135 0.17020490 0.37257694 1 3 O
0.98632700 0.67122002 0.37387342 1 4 O
0.65103228 0.17051051 0.37264153 1 5 O
0.65186437 0.67171744 0.37297062 1 6 O
0.81755513 0.42081366 0.37222851 1 7 O
0.81731707 0.92106382 0.37217788 1 8 O
0.15274444 0.42166941 0.37334345 1 9 O
0.14986783 0.92047748 0.37259824 1 10 O
0.31774222 0.16991889 0.37270765 1 11 O
0.31186577 0.66739572 0.37746390 1 12 O
0.65072173 0.33719952 0.36398982 2 13 Zn
0.65126503 0.83736874 0.36389390 2 14 Zn
0.98437921 0.33697671 0.36401565 2 15 Zn
0.98404365 0.83768385 0.36377655 2 16 Zn
0.31813372 0.33635071 0.36374579 2 17 Zn
0.31790635 0.84462921 0.36309009 2 18 Zn
0.48462019 0.08769938 0.36376235 2 19 Zn
0.49238162 0.58543587 0.36286247 2 20 Zn
0.15091969 0.08749288 0.36380150 2 21 Zn
0.13832672 0.58116140 0.35926545 2 22 Zn
0.81762190 0.08777749 0.36379003 2 23 Zn
0.81737222 0.58823729 0.36382193 2 24 Zn
0.65098105 0.32906283 0.32103792 1 25 O
0.65096591 0.82877107 0.32109031 1 26 O
0.98488023 0.32955124 0.32114793 1 27 O
0.98458034 0.82865923 0.32111331 1 28 O
0.31737880 0.32935144 0.32105875 1 29 O
0.31761346 0.82754022 0.32130389 1 30 O
0.48430495 0.08107326 0.32066612 1 31 O
0.48309572 0.58179513 0.32086394 1 32 O
0.15124910 0.08095283 0.32073697 1 33 O
0.15237965 0.58157473 0.31970702 1 34 O
0.81761453 0.08094070 0.32072617 1 35 O
0.81815573 0.58122056 0.32075096 1 36 O
0.81763513 0.41264222 0.30913032 2 37 Zn
0.81761500 0.91285023 0.30913066 2 38 Zn
0.15113969 0.41193702 0.30894154 2 39 Zn
0.15101132 0.91290964 0.30910859 2 40 Zn
0.48450543 0.41262981 0.30911785 2 41 Zn
0.48448562 0.91288105 0.30912649 2 42 Zn
0.65105084 0.16287499 0.30767158 2 43 Zn
0.65112010 0.66286850 0.30762949 2 44 Zn
0.31774453 0.16285366 0.30767978 2 45 Zn
0.31828991 0.66312291 0.30727139 2 46 Zn
0.98434886 0.16285611 0.30786269 2 47 Zn
0.98354367 0.66330214 0.30761379 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.24181261 0.63101356 0.40944120 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 6
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -8.2707 D
Electric field for dipole correction = 0.000000 -0.000000 0.002286 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.4233 -117976.2483 -117976.3491 1.0433 -5.0819
Dipole moment in unit cell = 0.0000 -0.0000 27.0009 D
Electric field for dipole correction = -0.000000 0.000000 -0.007463 Ry/Bohr/e
siesta: 2 -118098.2644 -117967.5653 -117967.6202 2.0466 -1.1343
Dipole moment in unit cell = -0.0000 0.0000 -7.2779 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 3 -117976.8632 -117976.2381 -117976.3797 0.6608 -5.0564
Dipole moment in unit cell = -0.0000 0.0000 -6.1236 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 4 -117976.9155 -117976.1965 -117976.2729 0.2204 -5.0230
Dipole moment in unit cell = -0.0000 0.0000 -6.6911 D
Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e
siesta: 5 -117976.7515 -117976.2210 -117976.3178 0.1386 -5.0419
Dipole moment in unit cell = -0.0000 0.0000 -6.8908 D
Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e
siesta: 6 -117976.7244 -117976.2317 -117976.3378 0.0979 -5.0453
Dipole moment in unit cell = -0.0000 0.0000 -7.2257 D
Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e
siesta: 7 -117976.7583 -117976.2567 -117976.3631 0.4558 -5.0274
Dipole moment in unit cell = -0.0000 0.0000 -7.0431 D
Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e
siesta: 8 -117976.6867 -117976.2620 -117976.3447 0.0739 -4.9962
Dipole moment in unit cell = -0.0000 0.0000 -7.0235 D
Electric field for dipole correction = 0.000000 -0.000000 0.001941 Ry/Bohr/e
siesta: 9 -117976.6857 -117976.2615 -117976.3626 0.0779 -4.9971
Dipole moment in unit cell = -0.0000 0.0000 -6.9234 D
Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e
siesta: 10 -117976.6794 -117976.2770 -117976.3786 0.0878 -4.9853
Dipole moment in unit cell = -0.0000 0.0000 -6.9590 D
Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e
siesta: 11 -117976.6702 -117976.3141 -117976.4165 0.0530 -4.9781
Dipole moment in unit cell = -0.0000 0.0000 -6.9377 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 12 -117976.6673 -117976.3329 -117976.4322 0.0466 -4.9822
Dipole moment in unit cell = -0.0000 0.0000 -6.8758 D
Electric field for dipole correction = 0.000000 -0.000000 0.001900 Ry/Bohr/e
siesta: 13 -117976.6734 -117976.3620 -117976.4615 0.0934 -4.9699
Dipole moment in unit cell = -0.0000 0.0000 -6.8492 D
Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e
siesta: 14 -117976.6694 -117976.3786 -117976.4795 0.0908 -4.9784
Dipole moment in unit cell = -0.0000 0.0000 -6.7605 D
Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e
siesta: 15 -117976.6643 -117976.4220 -117976.5230 0.0319 -5.0040
Dipole moment in unit cell = -0.0000 0.0000 -6.7204 D
Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e
siesta: 16 -117976.6631 -117976.4381 -117976.5380 0.0318 -5.0112
Dipole moment in unit cell = -0.0000 0.0000 -6.7757 D
Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e
siesta: 17 -117976.6607 -117976.4779 -117976.5784 0.0186 -5.0117
Dipole moment in unit cell = -0.0000 0.0000 -6.7629 D
Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e
siesta: 18 -117976.6606 -117976.4940 -117976.5944 0.0115 -5.0164
Dipole moment in unit cell = -0.0000 0.0000 -6.7968 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 19 -117976.6577 -117976.5452 -117976.6456 0.0283 -5.0151
Dipole moment in unit cell = -0.0000 0.0000 -6.8007 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 20 -117976.6578 -117976.5513 -117976.6519 0.0218 -5.0160
Dipole moment in unit cell = -0.0000 0.0000 -6.8483 D
Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e
siesta: 21 -117976.6569 -117976.5820 -117976.6825 0.0228 -5.0092
Dipole moment in unit cell = -0.0000 0.0000 -6.8443 D
Electric field for dipole correction = 0.000000 -0.000000 0.001892 Ry/Bohr/e
siesta: 22 -117976.6567 -117976.5845 -117976.6847 0.0221 -5.0102
Dipole moment in unit cell = -0.0000 0.0000 -6.8393 D
Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e
siesta: 23 -117976.6562 -117976.5890 -117976.6893 0.0106 -5.0143
Dipole moment in unit cell = -0.0000 0.0000 -6.8423 D
Electric field for dipole correction = 0.000000 -0.000000 0.001891 Ry/Bohr/e
siesta: 24 -117976.6563 -117976.5882 -117976.6887 0.0100 -5.0139
Dipole moment in unit cell = -0.0000 0.0000 -6.8364 D
Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e
siesta: 25 -117976.6564 -117976.6022 -117976.7026 0.0065 -5.0145
Dipole moment in unit cell = -0.0000 0.0000 -6.8307 D
Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e
siesta: 26 -117976.6562 -117976.6063 -117976.7065 0.0096 -5.0139
Dipole moment in unit cell = -0.0000 0.0000 -6.8267 D
Electric field for dipole correction = 0.000000 -0.000000 0.001887 Ry/Bohr/e
siesta: 27 -117976.6563 -117976.6087 -117976.7089 0.0066 -5.0144
Dipole moment in unit cell = -0.0000 0.0000 -6.8125 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 28 -117976.6562 -117976.6104 -117976.7105 0.0054 -5.0160
Dipole moment in unit cell = -0.0000 0.0000 -6.8032 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 29 -117976.6563 -117976.6215 -117976.7217 0.0023 -5.0178
Dipole moment in unit cell = -0.0000 0.0000 -6.8004 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 30 -117976.6562 -117976.6260 -117976.7261 0.0035 -5.0182
Dipole moment in unit cell = -0.0000 0.0000 -6.8033 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 31 -117976.6562 -117976.6324 -117976.7326 0.0034 -5.0182
Dipole moment in unit cell = -0.0000 0.0000 -6.8074 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: 32 -117976.6561 -117976.6372 -117976.7374 0.0033 -5.0179
Dipole moment in unit cell = -0.0000 0.0000 -6.8090 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: 33 -117976.6562 -117976.6384 -117976.7386 0.0039 -5.0173
Dipole moment in unit cell = -0.0000 0.0000 -6.8103 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: 34 -117976.6562 -117976.6391 -117976.7393 0.0045 -5.0168
Dipole moment in unit cell = -0.0000 0.0000 -6.8126 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 35 -117976.6561 -117976.6400 -117976.7401 0.0042 -5.0163
Dipole moment in unit cell = -0.0000 0.0000 -6.8129 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 36 -117976.6561 -117976.6407 -117976.7408 0.0026 -5.0165
Dipole moment in unit cell = -0.0000 0.0000 -6.8116 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 37 -117976.6561 -117976.6425 -117976.7426 0.0016 -5.0170
Dipole moment in unit cell = -0.0000 0.0000 -6.8128 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 38 -117976.6560 -117976.6452 -117976.7454 0.0016 -5.0167
Dipole moment in unit cell = -0.0000 0.0000 -6.8129 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 39 -117976.6560 -117976.6459 -117976.7461 0.0016 -5.0167
Dipole moment in unit cell = -0.0000 0.0000 -6.8076 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: 40 -117976.6561 -117976.6518 -117976.7520 0.0006 -5.0171
Dipole moment in unit cell = -0.0000 0.0000 -6.8070 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 41 -117976.6560 -117976.6526 -117976.7528 0.0006 -5.0172
Dipole moment in unit cell = -0.0000 0.0000 -6.8094 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: 42 -117976.6561 -117976.6543 -117976.7545 0.0005 -5.0170
Dipole moment in unit cell = -0.0000 0.0000 -6.8096 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: E_KS(eV) = -117976.6547
siesta: Atomic forces (eV/Ang):
1 0.006590 0.120558 0.264305
2 -0.110135 -0.019568 0.218828
3 -0.019043 0.028324 0.131522
4 0.203904 -0.157121 0.535388
5 0.031198 0.006852 0.128054
6 0.000190 -0.036796 0.310399
7 0.043768 0.016058 0.123175
8 0.064996 -0.008514 0.118596
9 -0.023976 0.127686 0.579672
10 0.005039 0.021800 0.303319
11 -0.004974 -0.004103 0.134487
12 0.329740 0.235724 -0.502234
13 0.059690 -0.001471 0.064329
14 0.097040 0.069193 0.010147
15 -0.002492 0.021453 0.131483
16 -0.094505 0.014297 0.050721
17 -0.036888 -0.040773 0.050174
18 0.038021 -0.212477 0.259193
19 -0.001922 0.060038 0.027413
20 -0.182192 0.190419 0.252976
21 0.006895 0.035152 0.038828
22 0.139552 -0.029205 0.250214
23 -0.001142 0.018081 0.029605
24 0.103807 -0.018400 0.114617
25 -0.013019 0.015910 0.102312
26 -0.011041 -0.017857 0.072048
27 0.015448 0.027405 0.156670
28 0.012216 -0.010088 0.111486
29 0.016821 0.011464 0.098233
30 0.002843 -0.017729 0.163573
31 -0.009919 -0.024449 0.065889
32 0.018925 -0.005227 0.114034
33 0.007774 -0.031453 0.088029
34 -0.046977 -0.037895 -0.522302
35 0.001844 -0.003382 0.072582
36 0.001587 -0.004135 0.148264
37 0.014150 0.000224 -0.002379
38 0.016255 -0.021712 -0.001697
39 0.001202 -0.104248 -0.221641
40 -0.009524 -0.011701 -0.042953
41 -0.016161 -0.008633 -0.035411
42 -0.002977 -0.010960 -0.019788
43 -0.002908 0.015515 -0.008768
44 0.027641 -0.003355 -0.016178
45 -0.000252 0.034923 -0.010494
46 0.156082 0.087451 -0.180107
47 0.005135 0.024560 0.000841
48 -0.116326 0.067953 -0.228088
49 0.003442 0.013987 -0.032885
50 -0.002749 -0.012256 -0.029938
51 0.002959 0.019262 -0.086200
52 0.018765 -0.016038 -0.012805
53 -0.002110 0.031418 -0.018141
54 -0.013441 -0.022695 -0.013030
55 -0.000669 0.004964 -0.034126
56 -0.015022 -0.001242 0.005028
57 -0.004744 0.005819 -0.073240
58 0.009143 -0.001584 -0.128644
59 -0.000732 0.012855 -0.037935
60 0.005712 0.019090 -0.165750
61 -0.008062 -0.003478 0.064496
62 -0.005191 -0.030777 0.052021
63 0.005089 -0.001488 0.059059
64 0.014063 -0.029566 0.022903
65 0.011754 -0.004970 0.065257
66 -0.001868 -0.028998 0.038427
67 -0.001748 -0.011835 -0.040797
68 -0.002228 0.022014 -0.064430
69 -0.002570 -0.011393 -0.030306
70 -0.001335 0.012024 -0.041583
71 0.006909 -0.005162 -0.032542
72 0.007210 0.019197 -0.046174
73 0.000639 0.007567 -0.045173
74 -0.001144 0.013637 -0.040621
75 0.002541 0.007803 -0.041266
76 0.002471 0.013834 -0.033715
77 0.001286 0.007423 -0.047457
78 0.003734 0.012081 -0.042841
79 0.001394 -0.000347 -0.008148
80 0.001033 -0.005986 -0.001313
81 0.000188 -0.001858 -0.013021
82 -0.000131 -0.003604 -0.003584
83 0.001443 -0.002773 -0.005271
84 0.000884 -0.006339 0.004900
85 0.001712 0.036620 0.094936
86 0.000676 0.033518 0.092365
87 -0.002957 0.042066 0.101388
88 -0.003857 0.033136 0.094501
89 -0.000738 0.034102 0.100479
90 0.000376 0.032156 0.097016
91 0.000430 -0.016325 -0.090260
92 -0.000798 -0.016690 -0.100694
93 0.001307 -0.017423 -0.095955
94 0.001595 -0.019713 -0.101619
95 -0.002443 -0.018922 -0.099204
96 -0.001469 -0.012786 -0.098517
97 0.000483 0.021417 0.153608
98 0.001156 0.021731 0.155517
99 -0.000564 0.022019 0.154593
100 0.000313 0.022331 0.155206
101 0.000531 0.020928 0.154899
102 0.000296 0.021757 0.155487
103 0.002015 -0.017083 0.014248
104 0.002003 -0.018133 0.015228
105 -0.000950 -0.016772 0.012509
106 -0.000698 -0.017715 0.013083
107 -0.000574 -0.015565 0.013369
108 -0.000130 -0.017035 0.016238
109 -0.000374 -0.169848 -0.169125
110 0.000388 -0.169765 -0.169876
111 0.000135 -0.169053 -0.169113
112 -0.000311 -0.169308 -0.169364
113 -0.000835 -0.168270 -0.170366
114 -0.001064 -0.169704 -0.169734
115 -0.000339 0.070201 -0.202380
116 -0.001142 0.070164 -0.202504
117 -0.000454 0.070062 -0.201412
118 -0.000677 0.068230 -0.203504
119 0.000418 0.067445 -0.202928
120 -0.000059 0.069815 -0.202148
121 -0.000032 0.066540 -0.342000
122 -0.000297 0.066722 -0.339500
123 -0.000015 0.067469 -0.336459
124 0.000286 0.067681 -0.336240
125 -0.000052 0.065929 -0.349886
126 0.000233 0.065300 -0.350784
127 -0.000004 -0.030162 -0.205218
128 -0.000009 -0.030554 -0.207619
129 0.000037 -0.030992 -0.210154
130 -0.000016 -0.030982 -0.209815
131 -0.000006 -0.029047 -0.196922
132 -0.000018 -0.028981 -0.196015
133 -0.507416 -0.300438 0.466151
----------------------------------------
Tot 0.244983 -0.113552 -1.367974
----------------------------------------
Max 0.579672
Res 0.113580 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.579672 constrained
Stress-tensor-Voigt (kbar): -24.10 -23.06 -16.00 -0.04 0.04 0.30
(Free)E + p*V (eV/cell) -117907.1007
Target enthalpy (eV/cell) -117976.7549
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.847 -0.029 1.645 1.910 1.663 -0.077 -0.143 -0.079
0.007 0.006 0.004 0.006 0.007
2 6.765 1.845 -0.029 1.651 1.915 1.650 -0.079 -0.141 -0.076
0.007 0.006 0.004 0.006 0.007
3 6.745 1.846 -0.026 1.640 1.914 1.632 -0.076 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.739 1.859 -0.032 1.660 1.831 1.673 -0.078 -0.124 -0.079
0.007 0.006 0.004 0.005 0.006
5 6.741 1.847 -0.026 1.629 1.916 1.634 -0.075 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.766 1.845 -0.029 1.631 1.907 1.676 -0.077 -0.141 -0.078
0.007 0.006 0.004 0.006 0.007
7 6.748 1.844 -0.026 1.624 1.916 1.652 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.749 1.845 -0.026 1.626 1.910 1.655 -0.076 -0.138 -0.077
0.007 0.006 0.004 0.006 0.007
9 6.744 1.858 -0.032 1.654 1.838 1.680 -0.077 -0.126 -0.081
0.006 0.006 0.004 0.006 0.007
10 6.768 1.847 -0.029 1.662 1.910 1.648 -0.081 -0.144 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.744 1.846 -0.026 1.650 1.909 1.625 -0.077 -0.138 -0.074
0.007 0.006 0.004 0.006 0.007
12 6.804 1.860 -0.043 1.745 1.771 1.746 -0.097 -0.108 -0.101
0.007 0.005 0.008 0.005 0.006
25 6.815 1.859 -0.043 1.757 1.769 1.754 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.756 1.766 1.754 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.816 1.858 -0.043 1.760 1.770 1.752 -0.104 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
28 6.817 1.858 -0.043 1.756 1.774 1.755 -0.103 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.818 1.859 -0.043 1.761 1.772 1.752 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.826 1.858 -0.045 1.765 1.770 1.764 -0.105 -0.111 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.757 1.767 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.824 1.858 -0.044 1.766 1.767 1.761 -0.106 -0.111 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.812 1.859 -0.043 1.757 1.768 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.852 1.859 -0.049 1.784 1.771 1.779 -0.112 -0.107 -0.110
0.008 0.009 0.006 0.009 0.007
35 6.811 1.859 -0.043 1.756 1.765 1.753 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.814 1.858 -0.043 1.756 1.771 1.753 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.822 1.854 -0.042 1.767 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.855 -0.042 1.768 1.755 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.825 1.854 -0.042 1.769 1.761 1.766 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
52 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.823 1.854 -0.042 1.768 1.758 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.825 1.855 -0.043 1.765 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.766 1.764 1.768 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.766 1.769 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.119 0.301 0.260 1.952 1.974 1.961 1.976 1.946 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.232
14 11.114 0.294 0.262 1.954 1.975 1.958 1.975 1.945 0.011
0.009 0.011 0.009 0.011 0.230 0.236 0.233
15 11.131 0.312 0.255 1.954 1.975 1.962 1.977 1.950 0.011
0.009 0.011 0.009 0.011 0.234 0.234 0.230
16 11.126 0.301 0.260 1.954 1.976 1.961 1.975 1.950 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.234
17 11.127 0.302 0.259 1.952 1.974 1.961 1.977 1.952 0.010
0.008 0.011 0.009 0.011 0.234 0.236 0.230
18 11.150 0.316 0.257 1.962 1.978 1.966 1.973 1.964 0.008
0.007 0.009 0.008 0.009 0.215 0.236 0.241
19 11.117 0.298 0.262 1.949 1.975 1.960 1.974 1.949 0.011
0.009 0.011 0.010 0.011 0.231 0.235 0.232
20 11.151 0.318 0.255 1.967 1.975 1.966 1.975 1.961 0.008
0.008 0.009 0.008 0.009 0.231 0.237 0.223
21 11.120 0.301 0.261 1.949 1.975 1.960 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.232
22 11.160 0.231 0.334 1.971 1.972 1.957 1.974 1.970 0.008
0.008 0.007 0.006 0.007 0.243 0.245 0.227
23 11.112 0.297 0.263 1.949 1.974 1.959 1.974 1.945 0.012
0.010 0.012 0.010 0.012 0.230 0.235 0.231
24 11.139 0.315 0.253 1.959 1.975 1.963 1.977 1.950 0.010
0.008 0.010 0.008 0.010 0.231 0.235 0.234
37 11.158 0.320 0.247 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.233
38 11.154 0.315 0.249 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.005 0.007 0.232 0.226 0.232
39 11.150 0.299 0.259 1.972 1.980 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.227 0.228 0.235
40 11.158 0.318 0.248 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
41 11.157 0.317 0.248 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.229 0.226 0.233
42 11.157 0.317 0.248 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
43 11.155 0.316 0.248 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.233
44 11.158 0.319 0.247 1.974 1.978 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.233
45 11.156 0.317 0.248 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.231 0.224 0.233
46 11.138 0.286 0.262 1.973 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.231
47 11.155 0.317 0.248 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
48 11.151 0.299 0.258 1.974 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.231
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.166 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.163 0.317 0.245 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
68 11.170 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
69 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
70 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.351 1.451 0.012 0.140 0.296 0.158 0.024 0.048 0.031
0.022 0.044 0.049 0.048 0.029
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1231 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.48347854 0.41882618 0.37305983 1 1 O
0.48805457 0.92183401 0.37276245 1 2 O
0.98451951 0.16993263 0.37286311 1 3 O
0.98561247 0.67212088 0.37480407 1 4 O
0.65091021 0.17052866 0.37290075 1 5 O
0.65344914 0.67307333 0.37344070 1 6 O
0.81737371 0.42103875 0.37258436 1 7 O
0.81702469 0.92139200 0.37252042 1 8 O
0.15315121 0.42075506 0.37422409 1 9 O
0.14841844 0.92114865 0.37313210 1 10 O
0.31774121 0.16932792 0.37302080 1 11 O
0.30904265 0.66600054 0.37953467 1 12 O
0.65030078 0.33717831 0.36411197 2 13 Zn
0.65111364 0.83724130 0.36397652 2 14 Zn
0.98554572 0.33723552 0.36417798 2 15 Zn
0.98446480 0.83678443 0.36383613 2 16 Zn
0.31764469 0.33683645 0.36379326 2 17 Zn
0.31750438 0.84454759 0.36303430 2 18 Zn
0.48488735 0.08769721 0.36383696 2 19 Zn
0.49237052 0.58607076 0.36276531 2 20 Zn
0.15067778 0.08727300 0.36389695 2 21 Zn
0.13725791 0.58008572 0.35870188 2 22 Zn
0.81762525 0.08773898 0.36385257 2 23 Zn
0.81831719 0.58883107 0.36398794 2 24 Zn
0.65091786 0.32914450 0.32106417 1 25 O
0.65091197 0.82859831 0.32111682 1 26 O
0.98519493 0.32984480 0.32120710 1 27 O
0.98480191 0.82823676 0.32114392 1 28 O
0.31715831 0.32959903 0.32107639 1 29 O
0.31744689 0.82685995 0.32136527 1 30 O
0.48418402 0.08096526 0.32067171 1 31 O
0.48256500 0.58190795 0.32087387 1 32 O
0.15127792 0.08080196 0.32075723 1 33 O
0.15296466 0.58160650 0.31833745 1 34 O
0.81769382 0.08088930 0.32073086 1 35 O
0.81860208 0.58117491 0.32080537 1 36 O
0.81755097 0.41261377 0.30909958 2 37 Zn
0.81738760 0.91290859 0.30910180 2 38 Zn
0.15125872 0.41119384 0.30874477 2 39 Zn
0.15101852 0.91294849 0.30905305 2 40 Zn
0.48455774 0.41266150 0.30906252 2 41 Zn
0.48467921 0.91287743 0.30907708 2 42 Zn
0.65110282 0.16287902 0.30765157 2 43 Zn
0.65105102 0.66315060 0.30757315 2 44 Zn
0.31776608 0.16281534 0.30765526 2 45 Zn
0.31893882 0.66348620 0.30706884 2 46 Zn
0.98429481 0.16277495 0.30783240 2 47 Zn
0.98281303 0.66378501 0.30738842 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.24446126 0.63233628 0.40866590 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 7
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -8.1037 D
Electric field for dipole correction = 0.000000 -0.000000 0.002240 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.0142 -117975.8779 -117975.9780 0.9721 -5.1144
Dipole moment in unit cell = 0.0000 -0.0000 23.0905 D
Electric field for dipole correction = -0.000000 0.000000 -0.006382 Ry/Bohr/e
siesta: 2 -118065.5187 -117968.8686 -117968.9279 1.6894 -1.5457
Dipole moment in unit cell = -0.0000 0.0000 -6.7720 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 3 -117976.4072 -117975.8825 -117976.0319 0.2389 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -6.7824 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 4 -117976.3855 -117975.8858 -117975.9922 0.1424 -5.0676
Dipole moment in unit cell = -0.0000 0.0000 -7.0151 D
Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e
siesta: 5 -117976.3752 -117975.8983 -117976.0060 0.2625 -5.0441
Dipole moment in unit cell = -0.0000 0.0000 -6.8518 D
Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e
siesta: 6 -117976.3440 -117975.9046 -117975.9999 0.1624 -5.0217
Dipole moment in unit cell = -0.0000 0.0000 -6.9008 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 7 -117976.3295 -117975.9169 -117976.0226 0.1472 -5.0131
Dipole moment in unit cell = -0.0000 0.0000 -7.1035 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 8 -117976.3474 -117975.9571 -117976.0611 0.3276 -5.0150
Dipole moment in unit cell = -0.0000 0.0000 -6.9711 D
Electric field for dipole correction = 0.000000 -0.000000 0.001927 Ry/Bohr/e
siesta: 9 -117976.3134 -117975.9797 -117976.0607 0.1255 -4.9964
Dipole moment in unit cell = -0.0000 0.0000 -6.8667 D
Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e
siesta: 10 -117976.3013 -117976.0081 -117976.0994 0.0639 -4.9963
Dipole moment in unit cell = -0.0000 0.0000 -6.8192 D
Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e
siesta: 11 -117976.3081 -117976.0456 -117976.1417 0.0440 -4.9874
Dipole moment in unit cell = -0.0000 0.0000 -6.8043 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 12 -117976.3057 -117976.0621 -117976.1588 0.0424 -4.9902
Dipole moment in unit cell = -0.0000 0.0000 -6.7078 D
Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e
siesta: 13 -117976.3040 -117976.1011 -117976.1984 0.0271 -5.0090
Dipole moment in unit cell = -0.0000 0.0000 -6.6561 D
Electric field for dipole correction = 0.000000 -0.000000 0.001840 Ry/Bohr/e
siesta: 14 -117976.3017 -117976.1226 -117976.2199 0.0216 -5.0196
Dipole moment in unit cell = -0.0000 0.0000 -6.7397 D
Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e
siesta: 15 -117976.2976 -117976.1487 -117976.2469 0.0168 -5.0124
Dipole moment in unit cell = -0.0000 0.0000 -6.7302 D
Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e
siesta: 16 -117976.2960 -117976.1634 -117976.2614 0.0140 -5.0160
Dipole moment in unit cell = -0.0000 0.0000 -6.7953 D
Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e
siesta: 17 -117976.2936 -117976.2111 -117976.3098 0.0114 -5.0143
Dipole moment in unit cell = -0.0000 0.0000 -6.7991 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 18 -117976.2934 -117976.2134 -117976.3112 0.0108 -5.0137
Dipole moment in unit cell = -0.0000 0.0000 -6.8394 D
Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e
siesta: 19 -117976.2928 -117976.2336 -117976.3313 0.0080 -5.0098
Dipole moment in unit cell = -0.0000 0.0000 -6.8237 D
Electric field for dipole correction = 0.000000 -0.000000 0.001886 Ry/Bohr/e
siesta: 20 -117976.2924 -117976.2372 -117976.3347 0.0078 -5.0116
Dipole moment in unit cell = -0.0000 0.0000 -6.7997 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 21 -117976.2920 -117976.2443 -117976.3422 0.0106 -5.0140
Dipole moment in unit cell = -0.0000 0.0000 -6.8347 D
Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e
siesta: 22 -117976.2920 -117976.2517 -117976.3499 0.0062 -5.0104
Dipole moment in unit cell = -0.0000 0.0000 -6.8086 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: 23 -117976.2915 -117976.2542 -117976.3518 0.0037 -5.0156
Dipole moment in unit cell = -0.0000 0.0000 -6.8080 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: 24 -117976.2916 -117976.2558 -117976.3540 0.0034 -5.0159
Dipole moment in unit cell = -0.0000 0.0000 -6.7997 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 25 -117976.2915 -117976.2612 -117976.3594 0.0031 -5.0173
Dipole moment in unit cell = -0.0000 0.0000 -6.8047 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 26 -117976.2915 -117976.2632 -117976.3614 0.0045 -5.0166
Dipole moment in unit cell = -0.0000 0.0000 -6.8034 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 27 -117976.2916 -117976.2668 -117976.3650 0.0031 -5.0170
Dipole moment in unit cell = -0.0000 0.0000 -6.8001 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 28 -117976.2915 -117976.2700 -117976.3681 0.0027 -5.0177
Dipole moment in unit cell = -0.0000 0.0000 -6.8003 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 29 -117976.2915 -117976.2721 -117976.3702 0.0028 -5.0176
Dipole moment in unit cell = -0.0000 0.0000 -6.7961 D
Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e
siesta: 30 -117976.2916 -117976.2722 -117976.3703 0.0025 -5.0178
Dipole moment in unit cell = -0.0000 0.0000 -6.7941 D
Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e
siesta: 31 -117976.2917 -117976.2775 -117976.3757 0.0029 -5.0173
Dipole moment in unit cell = -0.0000 0.0000 -6.7939 D
Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e
siesta: 32 -117976.2917 -117976.2794 -117976.3775 0.0026 -5.0174
Dipole moment in unit cell = -0.0000 0.0000 -6.7960 D
Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e
siesta: 33 -117976.2916 -117976.2811 -117976.3792 0.0016 -5.0175
Dipole moment in unit cell = -0.0000 0.0000 -6.7993 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 34 -117976.2916 -117976.2826 -117976.3807 0.0014 -5.0169
Dipole moment in unit cell = -0.0000 0.0000 -6.7996 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 35 -117976.2915 -117976.2848 -117976.3828 0.0010 -5.0169
Dipole moment in unit cell = -0.0000 0.0000 -6.7980 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 36 -117976.2916 -117976.2864 -117976.3844 0.0009 -5.0171
Dipole moment in unit cell = -0.0000 0.0000 -6.7979 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 37 -117976.2915 -117976.2867 -117976.3848 0.0009 -5.0171
Dipole moment in unit cell = -0.0000 0.0000 -6.7985 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 38 -117976.2915 -117976.2874 -117976.3855 0.0008 -5.0170
Dipole moment in unit cell = -0.0000 0.0000 -6.7974 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 39 -117976.2915 -117976.2889 -117976.3871 0.0003 -5.0171
Dipole moment in unit cell = -0.0000 0.0000 -6.7974 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: E_KS(eV) = -117976.2891
siesta: Atomic forces (eV/Ang):
1 -0.042358 0.555207 0.218506
2 -0.603699 -0.255772 0.149837
3 -0.063322 0.123021 0.099835
4 0.652299 -0.502554 0.336064
5 0.095924 0.009496 0.107852
6 -0.350472 -0.402703 0.271736
7 0.128984 -0.022667 0.030209
8 0.180143 -0.097534 0.022350
9 -0.047516 0.592518 0.406857
10 0.318138 -0.205022 0.281573
11 -0.010117 0.123005 0.079003
12 2.254438 1.354136 -4.757099
13 0.223044 0.011508 0.052286
14 0.247803 0.199166 -0.035367
15 -0.316920 -0.068246 0.155112
16 -0.286917 0.301466 0.041017
17 0.083664 -0.269552 0.052021
18 0.165134 0.113741 0.412735
19 -0.064294 0.114947 0.009894
20 0.111154 0.008090 0.400493
21 0.062620 0.120171 0.014968
22 -0.126238 -0.083480 0.126107
23 -0.005014 0.047307 0.037631
24 -0.077065 -0.211726 0.092882
25 -0.014297 0.011106 0.138646
26 -0.014662 0.007777 0.093507
27 -0.027689 -0.014790 0.213862
28 -0.020102 0.075837 0.156500
29 0.074322 -0.028305 0.148121
30 0.037500 0.080798 0.274834
31 0.008274 -0.022084 0.090620
32 0.105747 -0.011547 0.230650
33 0.007866 -0.022003 0.116304
34 -0.223753 -0.082633 0.312446
35 -0.012015 0.003659 0.104704
36 -0.078285 0.012731 0.200902
37 0.043276 -0.002872 0.034984
38 0.084254 -0.057409 0.037620
39 -0.023634 -0.038032 -0.200364
40 -0.027464 -0.022351 -0.016765
41 -0.041159 -0.045422 -0.007585
42 -0.048054 -0.011541 0.019405
43 -0.021927 0.015880 0.016688
44 0.080990 -0.099549 0.022383
45 -0.009439 0.055684 0.016899
46 0.175638 0.077731 -0.179803
47 0.024978 0.065904 0.023358
48 -0.081192 0.013252 -0.159798
49 0.001243 0.014773 -0.033010
50 -0.002846 -0.015675 -0.029750
51 0.002208 -0.015513 -0.197063
52 0.024057 -0.019086 -0.014758
53 0.000689 0.037740 -0.021902
54 -0.018914 -0.029006 -0.010841
55 -0.000910 0.005512 -0.033371
56 -0.017626 -0.005196 0.006775
57 -0.004558 0.007477 -0.071656
58 -0.016775 0.018545 -0.244452
59 -0.000663 0.013561 -0.038793
60 0.036112 0.044127 -0.285884
61 -0.008642 -0.002795 0.056435
62 0.000798 -0.032447 0.038031
63 0.004653 0.002414 0.051905
64 0.006506 -0.029266 0.004079
65 0.012782 -0.002312 0.057005
66 -0.000019 -0.033793 0.062131
67 -0.009314 -0.010447 -0.051145
68 -0.002816 0.014639 -0.082663
69 0.004128 -0.007669 -0.040691
70 -0.003240 0.009406 -0.054930
71 0.007868 -0.006782 -0.041406
72 0.009930 0.023492 -0.059668
73 0.000557 0.007100 -0.042093
74 -0.002712 0.013648 -0.037776
75 0.002817 0.006796 -0.037751
76 0.004444 0.013347 -0.032466
77 0.001105 0.006671 -0.044302
78 0.003352 0.012734 -0.042471
79 0.003399 -0.000971 -0.008069
80 0.001132 -0.004120 -0.000535
81 -0.001848 -0.002514 -0.012834
82 -0.000043 -0.002258 -0.001652
83 0.001375 -0.002820 -0.002305
84 0.000698 -0.006700 0.009549
85 0.001985 0.037820 0.093480
86 0.001697 0.032832 0.091982
87 -0.003280 0.043545 0.100439
88 -0.004320 0.032785 0.095398
89 -0.000591 0.034660 0.098829
90 -0.000215 0.030913 0.094812
91 0.000506 -0.016028 -0.089435
92 -0.000417 -0.016997 -0.101807
93 0.001973 -0.018006 -0.097064
94 0.002349 -0.019769 -0.102917
95 -0.003154 -0.018766 -0.099993
96 -0.002623 -0.013005 -0.099998
97 0.000525 0.021222 0.153727
98 0.001255 0.021714 0.155290
99 -0.000570 0.021875 0.154749
100 0.000059 0.022367 0.155211
101 0.000530 0.020864 0.155230
102 0.000414 0.021916 0.155669
103 0.001921 -0.017080 0.014296
104 0.001807 -0.018169 0.015589
105 -0.000807 -0.016777 0.012285
106 -0.000523 -0.017644 0.013270
107 -0.000635 -0.015582 0.013158
108 -0.000206 -0.016949 0.016121
109 -0.000458 -0.169898 -0.169302
110 0.000293 -0.169757 -0.169710
111 0.000158 -0.169167 -0.169221
112 -0.000231 -0.169279 -0.169122
113 -0.000787 -0.168220 -0.170537
114 -0.001043 -0.169581 -0.169741
115 -0.000298 0.070246 -0.202329
116 -0.001040 0.070150 -0.202596
117 -0.000512 0.070136 -0.201489
118 -0.000702 0.068185 -0.203737
119 0.000413 0.067470 -0.202826
120 -0.000138 0.069737 -0.202102
121 -0.000019 0.066508 -0.341955
122 -0.000260 0.066770 -0.339484
123 -0.000040 0.067473 -0.336395
124 0.000304 0.067749 -0.336240
125 -0.000056 0.065917 -0.349855
126 0.000195 0.065321 -0.350796
127 -0.000002 -0.030178 -0.205223
128 -0.000006 -0.030545 -0.207639
129 0.000035 -0.030997 -0.210147
130 -0.000007 -0.030958 -0.209827
131 -0.000001 -0.029064 -0.196926
132 -0.000019 -0.028982 -0.196031
133 -2.429950 -1.449467 4.399692
----------------------------------------
Tot 0.131021 -0.153730 -1.108921
----------------------------------------
Max 4.757099
Res 0.399385 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.757099 constrained
Stress-tensor-Voigt (kbar): -23.68 -22.59 -17.06 -0.31 0.50 1.05
(Free)E + p*V (eV/cell) -117906.5484
Target enthalpy (eV/cell) -117976.3872
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.849 -0.029 1.642 1.906 1.662 -0.078 -0.143 -0.078
0.007 0.006 0.004 0.006 0.007
2 6.762 1.846 -0.029 1.647 1.914 1.648 -0.078 -0.141 -0.076
0.007 0.006 0.004 0.006 0.007
3 6.742 1.847 -0.026 1.638 1.913 1.629 -0.076 -0.138 -0.074
0.007 0.006 0.004 0.006 0.007
4 6.732 1.863 -0.032 1.661 1.819 1.671 -0.077 -0.122 -0.079
0.006 0.006 0.004 0.005 0.006
5 6.739 1.848 -0.026 1.626 1.916 1.632 -0.075 -0.138 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.763 1.847 -0.029 1.629 1.908 1.674 -0.075 -0.141 -0.079
0.007 0.006 0.004 0.006 0.006
7 6.741 1.845 -0.025 1.621 1.909 1.652 -0.075 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.742 1.847 -0.026 1.621 1.906 1.653 -0.075 -0.137 -0.077
0.007 0.006 0.004 0.006 0.007
9 6.740 1.862 -0.033 1.652 1.828 1.681 -0.077 -0.124 -0.080
0.006 0.006 0.004 0.006 0.007
10 6.765 1.848 -0.029 1.662 1.908 1.646 -0.080 -0.143 -0.076
0.007 0.006 0.004 0.006 0.007
11 6.738 1.847 -0.026 1.650 1.905 1.621 -0.077 -0.137 -0.073
0.007 0.006 0.004 0.006 0.007
12 6.884 1.884 -0.058 1.759 1.839 1.767 -0.099 -0.135 -0.105
0.007 0.005 0.009 0.005 0.006
25 6.814 1.859 -0.043 1.757 1.769 1.753 -0.103 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.813 1.859 -0.043 1.756 1.768 1.754 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.814 1.858 -0.043 1.760 1.769 1.751 -0.104 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
28 6.817 1.858 -0.043 1.755 1.774 1.755 -0.102 -0.113 -0.103
0.007 0.008 0.006 0.008 0.007
29 6.818 1.858 -0.044 1.761 1.773 1.751 -0.104 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.827 1.858 -0.045 1.766 1.766 1.767 -0.105 -0.110 -0.106
0.007 0.008 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.757 1.767 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.825 1.858 -0.045 1.768 1.764 1.764 -0.106 -0.110 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.811 1.859 -0.043 1.756 1.768 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.847 1.861 -0.049 1.782 1.769 1.775 -0.111 -0.108 -0.109
0.008 0.009 0.006 0.008 0.007
35 6.811 1.859 -0.043 1.756 1.765 1.753 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.812 1.858 -0.043 1.755 1.770 1.752 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.767 1.757 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.854 -0.042 1.769 1.755 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.770 1.763 1.766 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.006
52 6.824 1.854 -0.042 1.769 1.758 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.824 1.854 -0.042 1.768 1.759 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.824 1.854 -0.042 1.769 1.757 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.826 1.855 -0.043 1.765 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.042 1.766 1.760 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.830 1.855 -0.043 1.767 1.766 1.769 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.834 1.855 -0.043 1.768 1.769 1.770 -0.107 -0.108 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.120 0.303 0.260 1.952 1.974 1.961 1.976 1.945 0.011
0.009 0.011 0.010 0.011 0.232 0.234 0.232
14 11.115 0.291 0.265 1.953 1.974 1.958 1.975 1.944 0.011
0.010 0.011 0.009 0.011 0.231 0.237 0.234
15 11.137 0.317 0.252 1.955 1.975 1.963 1.977 1.950 0.010
0.009 0.011 0.009 0.010 0.235 0.233 0.230
16 11.130 0.304 0.259 1.954 1.975 1.962 1.975 1.951 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.235
17 11.132 0.306 0.258 1.954 1.974 1.962 1.976 1.952 0.010
0.008 0.010 0.009 0.010 0.235 0.236 0.231
18 11.167 0.340 0.246 1.964 1.979 1.968 1.974 1.968 0.008
0.007 0.009 0.008 0.008 0.210 0.235 0.243
19 11.118 0.298 0.263 1.948 1.974 1.960 1.973 1.949 0.011
0.010 0.011 0.010 0.012 0.232 0.236 0.232
20 11.169 0.342 0.244 1.969 1.976 1.969 1.976 1.964 0.008
0.007 0.009 0.008 0.008 0.232 0.236 0.220
21 11.121 0.301 0.261 1.948 1.975 1.960 1.973 1.951 0.011
0.009 0.011 0.010 0.011 0.232 0.236 0.232
22 11.193 0.282 0.309 1.974 1.973 1.961 1.975 1.973 0.007
0.008 0.007 0.006 0.007 0.244 0.246 0.223
23 11.113 0.299 0.263 1.948 1.973 1.959 1.973 1.945 0.012
0.010 0.012 0.010 0.012 0.231 0.235 0.231
24 11.143 0.318 0.252 1.959 1.975 1.964 1.977 1.951 0.010
0.009 0.010 0.008 0.010 0.231 0.235 0.235
37 11.160 0.322 0.245 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.233
38 11.157 0.318 0.247 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.232 0.226 0.232
39 11.148 0.292 0.263 1.972 1.980 1.971 1.979 1.971 0.006
0.005 0.006 0.005 0.007 0.227 0.230 0.235
40 11.159 0.320 0.247 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.227 0.230
41 11.158 0.319 0.247 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.229 0.226 0.234
42 11.159 0.319 0.247 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.227 0.230
43 11.156 0.318 0.247 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.233
44 11.160 0.322 0.245 1.974 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.232
45 11.157 0.319 0.247 1.972 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.233
46 11.135 0.276 0.268 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.230 0.228 0.231
47 11.156 0.320 0.246 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
48 11.149 0.292 0.262 1.973 1.979 1.970 1.979 1.971 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.166 0.319 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.160 0.315 0.246 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.225 0.232
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
68 11.171 0.337 0.235 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
69 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
70 11.171 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.211 1.289 0.020 0.151 0.280 0.167 0.031 0.040 0.033
0.025 0.046 0.051 0.047 0.032
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1235 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.48349040 0.42008318 0.37254376 1 1 O
0.48611816 0.92106246 0.37231954 1 2 O
0.98440386 0.17019912 0.37258302 1 3 O
0.98631183 0.67123915 0.37389319 1 4 O
0.65102969 0.17051089 0.37264703 1 5 O
0.65189802 0.67174623 0.37298060 1 6 O
0.81755127 0.42081844 0.37223607 1 7 O
0.81731086 0.92107079 0.37218515 1 8 O
0.15275308 0.42165000 0.37336215 1 9 O
0.14983705 0.92049173 0.37260957 1 10 O
0.31774220 0.16990634 0.37271430 1 11 O
0.31180582 0.66736609 0.37750787 1 12 O
0.65071279 0.33719907 0.36399241 2 13 Zn
0.65126181 0.83736604 0.36389565 2 14 Zn
0.98440398 0.33698221 0.36401910 2 15 Zn
0.98405259 0.83766475 0.36377782 2 16 Zn
0.31812333 0.33636103 0.36374679 2 17 Zn
0.31789782 0.84462747 0.36308890 2 18 Zn
0.48462587 0.08769933 0.36376394 2 19 Zn
0.49238138 0.58544935 0.36286040 2 20 Zn
0.15091456 0.08748821 0.36380352 2 21 Zn
0.13830403 0.58113855 0.35925349 2 22 Zn
0.81762197 0.08777667 0.36379135 2 23 Zn
0.81739229 0.58824990 0.36382546 2 24 Zn
0.65097971 0.32906457 0.32103848 1 25 O
0.65096476 0.82876740 0.32109087 1 26 O
0.98488691 0.32955747 0.32114919 1 27 O
0.98458505 0.82865026 0.32111396 1 28 O
0.31737411 0.32935670 0.32105913 1 29 O
0.31760992 0.82752577 0.32130519 1 30 O
0.48430238 0.08107097 0.32066624 1 31 O
0.48308445 0.58179752 0.32086416 1 32 O
0.15124971 0.08094963 0.32073740 1 33 O
0.15239208 0.58157541 0.31967794 1 34 O
0.81761622 0.08093961 0.32072627 1 35 O
0.81816521 0.58121959 0.32075212 1 36 O
0.81763334 0.41264162 0.30912967 2 37 Zn
0.81761017 0.91285147 0.30913005 2 38 Zn
0.15114221 0.41192124 0.30893736 2 39 Zn
0.15101148 0.91291047 0.30910741 2 40 Zn
0.48450654 0.41263048 0.30911668 2 41 Zn
0.48448973 0.91288097 0.30912544 2 42 Zn
0.65105194 0.16287507 0.30767116 2 43 Zn
0.65111863 0.66287449 0.30762829 2 44 Zn
0.31774499 0.16285285 0.30767926 2 45 Zn
0.31830369 0.66313062 0.30726709 2 46 Zn
0.98434771 0.16285439 0.30786205 2 47 Zn
0.98352815 0.66331239 0.30760900 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.24186885 0.63104165 0.40942473 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 8
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -4.6560 D
Electric field for dipole correction = 0.000000 -0.000000 0.001287 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.4500 -117976.8758 -117976.9739 0.4626 -4.8963
Dipole moment in unit cell = -0.0000 0.0000 -73.4128 D
Electric field for dipole correction = 0.000000 -0.000000 0.020291 Ry/Bohr/e
siesta: 2 -119217.1209 -117955.2156 -117955.3077 7.0744 -2.2261
Dipole moment in unit cell = -0.0000 0.0000 -5.3242 D
Electric field for dipole correction = 0.000000 -0.000000 0.001472 Ry/Bohr/e
siesta: 3 -117977.1590 -117976.8291 -117976.9820 0.4545 -4.8934
Dipole moment in unit cell = -0.0000 0.0000 -5.7885 D
Electric field for dipole correction = 0.000000 -0.000000 0.001600 Ry/Bohr/e
siesta: 4 -117977.0109 -117976.7863 -117976.8800 0.4422 -4.8965
Dipole moment in unit cell = -0.0000 0.0000 -6.3028 D
Electric field for dipole correction = 0.000000 -0.000000 0.001742 Ry/Bohr/e
siesta: 5 -117976.8670 -117976.7286 -117976.8236 0.4054 -4.9161
Dipole moment in unit cell = -0.0000 0.0000 -6.6914 D
Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e
siesta: 6 -117976.7442 -117976.6643 -117976.7622 0.1792 -4.9738
Dipole moment in unit cell = -0.0000 0.0000 -6.4396 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 7 -117976.7500 -117976.6945 -117976.7904 0.2918 -4.9810
Dipole moment in unit cell = -0.0000 0.0000 -6.5335 D
Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e
siesta: 8 -117976.7100 -117976.6595 -117976.7589 0.1384 -5.0280
Dipole moment in unit cell = -0.0000 0.0000 -6.6604 D
Electric field for dipole correction = 0.000000 -0.000000 0.001841 Ry/Bohr/e
siesta: 9 -117976.7331 -117976.6126 -117976.7071 0.2670 -5.0622
Dipole moment in unit cell = -0.0000 0.0000 -6.7185 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 10 -117976.7391 -117976.5978 -117976.6833 0.3103 -5.0634
Dipole moment in unit cell = -0.0000 0.0000 -6.5751 D
Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e
siesta: 11 -117976.6701 -117976.5738 -117976.6564 0.1037 -5.0476
Dipole moment in unit cell = -0.0000 0.0000 -6.6962 D
Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e
siesta: 12 -117976.6693 -117976.5332 -117976.6362 0.1655 -5.0339
Dipole moment in unit cell = -0.0000 0.0000 -6.7395 D
Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e
siesta: 13 -117976.6640 -117976.5335 -117976.6368 0.1171 -5.0353
Dipole moment in unit cell = -0.0000 0.0000 -6.8959 D
Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e
siesta: 14 -117976.6631 -117976.5051 -117976.6081 0.0798 -5.0249
Dipole moment in unit cell = -0.0000 0.0000 -6.9579 D
Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e
siesta: 15 -117976.6690 -117976.4851 -117976.5878 0.0534 -5.0310
Dipole moment in unit cell = -0.0000 0.0000 -6.8929 D
Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e
siesta: 16 -117976.6640 -117976.4999 -117976.5984 0.0991 -5.0167
Dipole moment in unit cell = -0.0000 0.0000 -6.9172 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: 17 -117976.6634 -117976.4989 -117976.6016 0.0365 -5.0217
Dipole moment in unit cell = -0.0000 0.0000 -7.0016 D
Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e
siesta: 18 -117976.6613 -117976.5435 -117976.6449 0.0219 -5.0060
Dipole moment in unit cell = -0.0000 0.0000 -6.9936 D
Electric field for dipole correction = 0.000000 -0.000000 0.001933 Ry/Bohr/e
siesta: 19 -117976.6598 -117976.5611 -117976.6600 0.0159 -4.9999
Dipole moment in unit cell = -0.0000 0.0000 -6.9823 D
Electric field for dipole correction = 0.000000 -0.000000 0.001930 Ry/Bohr/e
siesta: 20 -117976.6587 -117976.5755 -117976.6748 0.0151 -4.9991
Dipole moment in unit cell = -0.0000 0.0000 -6.8966 D
Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e
siesta: 21 -117976.6574 -117976.6037 -117976.7029 0.0283 -5.0030
Dipole moment in unit cell = -0.0000 0.0000 -6.8367 D
Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e
siesta: 22 -117976.6573 -117976.6192 -117976.7195 0.0135 -5.0113
Dipole moment in unit cell = -0.0000 0.0000 -6.8121 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 23 -117976.6573 -117976.6232 -117976.7235 0.0074 -5.0146
Dipole moment in unit cell = -0.0000 0.0000 -6.7933 D
Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e
siesta: 24 -117976.6571 -117976.6209 -117976.7211 0.0062 -5.0181
Dipole moment in unit cell = -0.0000 0.0000 -6.8140 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 25 -117976.6569 -117976.6212 -117976.7215 0.0045 -5.0165
Dipole moment in unit cell = -0.0000 0.0000 -6.8061 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 26 -117976.6568 -117976.6208 -117976.7208 0.0048 -5.0174
Dipole moment in unit cell = -0.0000 0.0000 -6.7790 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 27 -117976.6567 -117976.6312 -117976.7314 0.0040 -5.0194
Dipole moment in unit cell = -0.0000 0.0000 -6.7893 D
Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e
siesta: 28 -117976.6567 -117976.6310 -117976.7312 0.0019 -5.0188
Dipole moment in unit cell = -0.0000 0.0000 -6.7897 D
Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e
siesta: 29 -117976.6566 -117976.6322 -117976.7323 0.0017 -5.0188
Dipole moment in unit cell = -0.0000 0.0000 -6.8070 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 30 -117976.6565 -117976.6370 -117976.7372 0.0014 -5.0163
Dipole moment in unit cell = -0.0000 0.0000 -6.8050 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 31 -117976.6564 -117976.6370 -117976.7371 0.0014 -5.0167
Dipole moment in unit cell = -0.0000 0.0000 -6.8045 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 32 -117976.6565 -117976.6371 -117976.7372 0.0012 -5.0169
Dipole moment in unit cell = -0.0000 0.0000 -6.8069 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 33 -117976.6564 -117976.6402 -117976.7404 0.0006 -5.0166
Dipole moment in unit cell = -0.0000 0.0000 -6.8058 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 34 -117976.6564 -117976.6411 -117976.7412 0.0006 -5.0167
Dipole moment in unit cell = -0.0000 0.0000 -6.8045 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 35 -117976.6564 -117976.6431 -117976.7433 0.0008 -5.0170
Dipole moment in unit cell = -0.0000 0.0000 -6.8046 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 36 -117976.6564 -117976.6446 -117976.7447 0.0008 -5.0170
Dipole moment in unit cell = -0.0000 0.0000 -6.8050 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 37 -117976.6564 -117976.6450 -117976.7452 0.0007 -5.0170
Dipole moment in unit cell = -0.0000 0.0000 -6.8068 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: 38 -117976.6564 -117976.6479 -117976.7481 0.0003 -5.0171
Dipole moment in unit cell = -0.0000 0.0000 -6.8078 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: E_KS(eV) = -117976.6489
siesta: Atomic forces (eV/Ang):
1 0.005040 0.129956 0.263716
2 -0.120419 -0.024509 0.217657
3 -0.019561 0.030438 0.131150
4 0.214680 -0.164552 0.533427
5 0.032459 0.007078 0.128074
6 -0.006719 -0.044410 0.310712
7 0.046004 0.015557 0.121098
8 0.067748 -0.010696 0.117412
9 -0.024269 0.138208 0.579740
10 0.011301 0.016835 0.303454
11 -0.005305 -0.001210 0.133941
12 0.352998 0.248414 -0.553804
13 0.063164 -0.001470 0.062672
14 0.099361 0.071520 0.007165
15 -0.009409 0.019809 0.129981
16 -0.098809 0.020034 0.049473
17 -0.033912 -0.045181 0.049318
18 0.040868 -0.205962 0.260949
19 -0.003128 0.061212 0.026457
20 -0.176251 0.186930 0.254417
21 0.008170 0.036845 0.037837
22 0.135054 -0.031663 0.245579
23 -0.001307 0.018644 0.029566
24 0.099556 -0.024061 0.112895
25 -0.012825 0.016217 0.103019
26 -0.011403 -0.017572 0.072171
27 0.014453 0.026893 0.157743
28 0.012176 -0.008475 0.111838
29 0.017962 0.011175 0.098788
30 0.003160 -0.016000 0.165711
31 -0.009735 -0.024764 0.066057
32 0.020213 -0.005308 0.116272
33 0.007887 -0.031525 0.088382
34 -0.049821 -0.038270 -0.504390
35 0.001710 -0.003184 0.072655
36 -0.000068 -0.004091 0.149257
37 0.014626 0.000072 -0.001779
38 0.017314 -0.022183 -0.000884
39 0.000850 -0.104295 -0.221754
40 -0.010443 -0.011744 -0.042527
41 -0.016442 -0.009666 -0.034979
42 -0.003215 -0.011007 -0.018286
43 -0.003396 0.015742 -0.008145
44 0.029419 -0.004799 -0.015115
45 -0.000302 0.035257 -0.010043
46 0.157218 0.086247 -0.180045
47 0.005409 0.025156 0.001276
48 -0.116082 0.067566 -0.227071
49 0.003391 0.014008 -0.032451
50 -0.002886 -0.012321 -0.029674
51 0.002861 0.019044 -0.086986
52 0.018893 -0.015955 -0.012397
53 -0.001913 0.031491 -0.017801
54 -0.013454 -0.022733 -0.012542
55 -0.000644 0.004884 -0.033876
56 -0.015050 -0.001104 0.005394
57 -0.004738 0.005673 -0.073021
58 0.008963 -0.001395 -0.129566
59 -0.000724 0.012606 -0.037671
60 0.005916 0.019442 -0.166652
61 -0.008071 -0.003420 0.064233
62 -0.005005 -0.030801 0.051497
63 0.005052 -0.001333 0.058749
64 0.013825 -0.029555 0.022325
65 0.011795 -0.004901 0.064945
66 -0.001811 -0.029140 0.037928
67 -0.002006 -0.011775 -0.041256
68 -0.002230 0.021728 -0.065058
69 -0.002329 -0.011313 -0.030762
70 -0.001375 0.011845 -0.042126
71 0.006915 -0.005143 -0.032851
72 0.007257 0.019249 -0.046644
73 0.000654 0.007527 -0.045012
74 -0.001336 0.013707 -0.040607
75 0.002541 0.007745 -0.041084
76 0.002727 0.013889 -0.033797
77 0.001259 0.007427 -0.047305
78 0.003669 0.012072 -0.043245
79 0.001472 -0.000518 -0.008271
80 0.001147 -0.005813 -0.001374
81 0.000090 -0.001997 -0.013087
82 -0.000289 -0.003443 -0.003597
83 0.001464 -0.002783 -0.005175
84 0.000911 -0.006351 0.005109
85 0.001723 0.036668 0.094723
86 0.000725 0.033504 0.092307
87 -0.002965 0.042120 0.101196
88 -0.003882 0.033125 0.094511
89 -0.000738 0.034133 0.100266
90 0.000353 0.032111 0.096786
91 0.000441 -0.016319 -0.090267
92 -0.000789 -0.016717 -0.100828
93 0.001337 -0.017443 -0.096097
94 0.001623 -0.019705 -0.101804
95 -0.002490 -0.018928 -0.099315
96 -0.001505 -0.012781 -0.098684
97 0.000484 0.021389 0.153688
98 0.001158 0.021670 0.155594
99 -0.000554 0.022001 0.154679
100 0.000316 0.022285 0.155317
101 0.000556 0.020872 0.154975
102 0.000332 0.021718 0.155603
103 0.002014 -0.017028 0.014285
104 0.001986 -0.018105 0.015269
105 -0.000911 -0.016715 0.012524
106 -0.000716 -0.017665 0.013116
107 -0.000573 -0.015484 0.013416
108 -0.000128 -0.016976 0.016255
109 -0.000378 -0.169777 -0.169124
110 0.000387 -0.169695 -0.169882
111 0.000139 -0.168990 -0.169111
112 -0.000307 -0.169244 -0.169391
113 -0.000837 -0.168201 -0.170366
114 -0.001064 -0.169634 -0.169747
115 -0.000340 0.070112 -0.202455
116 -0.001140 0.070070 -0.202583
117 -0.000455 0.069968 -0.201482
118 -0.000680 0.068134 -0.203592
119 0.000421 0.067351 -0.203003
120 -0.000061 0.069719 -0.202220
121 -0.000043 0.066517 -0.341917
122 -0.000288 0.066715 -0.339413
123 -0.000019 0.067461 -0.336374
124 0.000288 0.067669 -0.336161
125 -0.000059 0.065936 -0.349796
126 0.000210 0.065299 -0.350700
127 -0.000004 -0.030157 -0.205180
128 -0.000009 -0.030544 -0.207580
129 0.000037 -0.030987 -0.210116
130 -0.000015 -0.030971 -0.209776
131 -0.000006 -0.029043 -0.196883
132 -0.000018 -0.028971 -0.195975
133 -0.531208 -0.315523 0.516990
----------------------------------------
Tot 0.245268 -0.119307 -1.360994
----------------------------------------
Max 0.579740
Res 0.115223 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.579740 constrained
Stress-tensor-Voigt (kbar): -24.08 -23.05 -16.01 -0.04 0.04 0.31
(Free)E + p*V (eV/cell) -117907.1100
Target enthalpy (eV/cell) -117976.7491
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.847 -0.029 1.645 1.909 1.663 -0.077 -0.143 -0.079
0.007 0.006 0.004 0.006 0.007
2 6.765 1.845 -0.029 1.651 1.914 1.650 -0.079 -0.141 -0.076
0.007 0.006 0.004 0.006 0.007
3 6.745 1.846 -0.026 1.640 1.914 1.632 -0.076 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.739 1.859 -0.032 1.660 1.830 1.673 -0.078 -0.124 -0.079
0.007 0.006 0.004 0.005 0.006
5 6.741 1.847 -0.026 1.629 1.916 1.634 -0.075 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.766 1.845 -0.029 1.631 1.907 1.676 -0.077 -0.141 -0.078
0.007 0.006 0.004 0.006 0.007
7 6.748 1.844 -0.026 1.624 1.916 1.652 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.749 1.845 -0.026 1.626 1.910 1.655 -0.076 -0.138 -0.077
0.007 0.006 0.004 0.006 0.007
9 6.744 1.858 -0.032 1.654 1.838 1.680 -0.077 -0.125 -0.081
0.006 0.006 0.004 0.006 0.007
10 6.768 1.847 -0.029 1.662 1.910 1.648 -0.081 -0.144 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.744 1.846 -0.026 1.650 1.909 1.625 -0.077 -0.138 -0.074
0.007 0.006 0.004 0.006 0.007
12 6.806 1.860 -0.043 1.746 1.773 1.747 -0.097 -0.109 -0.101
0.007 0.005 0.008 0.005 0.006
25 6.815 1.859 -0.043 1.757 1.769 1.753 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.756 1.766 1.754 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.816 1.858 -0.043 1.760 1.770 1.752 -0.104 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
28 6.817 1.858 -0.043 1.756 1.774 1.755 -0.103 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.818 1.859 -0.043 1.761 1.772 1.752 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.826 1.858 -0.045 1.765 1.770 1.764 -0.105 -0.111 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.757 1.767 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.825 1.858 -0.044 1.766 1.767 1.762 -0.106 -0.111 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.812 1.859 -0.043 1.757 1.768 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.852 1.859 -0.049 1.784 1.771 1.779 -0.112 -0.107 -0.110
0.008 0.009 0.006 0.009 0.007
35 6.811 1.859 -0.043 1.756 1.765 1.753 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.814 1.858 -0.043 1.756 1.771 1.753 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.822 1.854 -0.042 1.767 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.855 -0.042 1.768 1.755 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.825 1.854 -0.042 1.769 1.761 1.766 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
52 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.823 1.854 -0.042 1.768 1.758 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.825 1.855 -0.043 1.765 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.766 1.764 1.768 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.766 1.769 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.119 0.301 0.260 1.952 1.974 1.961 1.976 1.946 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.232
14 11.114 0.294 0.262 1.954 1.975 1.958 1.975 1.945 0.011
0.009 0.011 0.009 0.011 0.230 0.236 0.233
15 11.131 0.312 0.255 1.954 1.975 1.962 1.977 1.950 0.011
0.009 0.011 0.009 0.011 0.234 0.234 0.230
16 11.126 0.301 0.260 1.954 1.976 1.961 1.975 1.950 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.234
17 11.127 0.302 0.259 1.952 1.974 1.961 1.977 1.952 0.010
0.008 0.011 0.009 0.011 0.234 0.236 0.230
18 11.150 0.316 0.256 1.962 1.978 1.966 1.973 1.964 0.008
0.007 0.009 0.008 0.009 0.215 0.236 0.241
19 11.117 0.298 0.262 1.949 1.975 1.960 1.974 1.949 0.011
0.009 0.011 0.010 0.011 0.231 0.235 0.232
20 11.151 0.318 0.255 1.967 1.975 1.966 1.975 1.961 0.008
0.008 0.009 0.008 0.009 0.231 0.237 0.223
21 11.120 0.301 0.261 1.949 1.975 1.960 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.232
22 11.161 0.232 0.334 1.971 1.972 1.957 1.974 1.970 0.007
0.008 0.007 0.006 0.007 0.243 0.245 0.227
23 11.112 0.297 0.263 1.949 1.974 1.959 1.974 1.945 0.012
0.010 0.012 0.010 0.012 0.230 0.235 0.231
24 11.138 0.315 0.253 1.959 1.975 1.963 1.977 1.950 0.010
0.008 0.010 0.008 0.010 0.231 0.234 0.234
37 11.158 0.320 0.247 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.233
38 11.154 0.316 0.249 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.005 0.007 0.232 0.226 0.232
39 11.150 0.299 0.259 1.972 1.980 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.227 0.228 0.235
40 11.158 0.318 0.248 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
41 11.157 0.317 0.248 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.229 0.226 0.233
42 11.157 0.317 0.248 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
43 11.155 0.316 0.248 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.233
44 11.158 0.319 0.247 1.974 1.978 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.233
45 11.156 0.317 0.248 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
46 11.138 0.286 0.262 1.973 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.231
47 11.155 0.317 0.248 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
48 11.151 0.299 0.258 1.974 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.231
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.166 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.163 0.317 0.245 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
68 11.170 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
69 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
70 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.348 1.448 0.012 0.140 0.296 0.158 0.024 0.048 0.031
0.022 0.044 0.048 0.048 0.029
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0287
* Maximum dynamic memory allocated = 1241 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.48352907 0.42049016 0.37324752 1 1 O
0.48595493 0.92123170 0.37290820 1 2 O
0.98428580 0.17030729 0.37294380 1 3 O
0.98786978 0.67039710 0.37525549 1 4 O
0.65125892 0.17057275 0.37299024 1 5 O
0.65255307 0.67202024 0.37374169 1 6 O
0.81787238 0.42103780 0.37261046 1 7 O
0.81777238 0.92113751 0.37254704 1 8 O
0.15272381 0.42228619 0.37478382 1 9 O
0.14928311 0.92092173 0.37338656 1 10 O
0.31769529 0.16963096 0.37309217 1 11 O
0.31362510 0.66862141 0.37746156 1 12 O
0.65107626 0.33717837 0.36415824 2 13 Zn
0.65206367 0.83785099 0.36394554 2 14 Zn
0.98484706 0.33724901 0.36432202 2 15 Zn
0.98337709 0.83741152 0.36389212 2 16 Zn
0.31760610 0.33623721 0.36385537 2 17 Zn
0.31807460 0.84302883 0.36352513 2 18 Zn
0.48471882 0.08816254 0.36384432 2 19 Zn
0.49083306 0.58715290 0.36326644 2 20 Zn
0.15087712 0.08766857 0.36391342 2 21 Zn
0.13900515 0.58041389 0.35943380 2 22 Zn
0.81761203 0.08790070 0.36387180 2 23 Zn
0.81868971 0.58833491 0.36409983 2 24 Zn
0.65083894 0.32922434 0.32123244 1 25 O
0.65084062 0.82855633 0.32123041 1 26 O
0.98515523 0.32989365 0.32145473 1 27 O
0.98479147 0.82839568 0.32132548 1 28 O
0.31743208 0.32955297 0.32124173 1 29 O
0.31756256 0.82709801 0.32162582 1 30 O
0.48416266 0.08083453 0.32078555 1 31 O
0.48302237 0.58180810 0.32107419 1 32 O
0.15133176 0.08064260 0.32090278 1 33 O
0.15221935 0.58129951 0.31816925 1 34 O
0.81766690 0.08089231 0.32085683 1 35 O
0.81836568 0.58116800 0.32104051 1 36 O
0.81772351 0.41262934 0.30911267 2 37 Zn
0.81765935 0.91270954 0.30911549 2 38 Zn
0.15120328 0.41079556 0.30845667 2 39 Zn
0.15092327 0.91283891 0.30900721 2 40 Zn
0.48438613 0.41257146 0.30902991 2 41 Zn
0.48454879 0.91279587 0.30907085 2 42 Zn
0.65104562 0.16299626 0.30764774 2 43 Zn
0.65134512 0.66296517 0.30757619 2 44 Zn
0.31775205 0.16310295 0.30765046 2 45 Zn
0.31997267 0.66394831 0.30685753 2 46 Zn
0.98437073 0.16300859 0.30785066 2 47 Zn
0.98218257 0.66404228 0.30710603 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.23841050 0.62924478 0.40998951 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 9
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.0738 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117976.9410 -117975.9399 -117976.0401 0.2332 -5.1126
Dipole moment in unit cell = 0.0000 -0.0000 4.0397 D
Electric field for dipole correction = -0.000000 0.000000 -0.001117 Ry/Bohr/e
siesta: 2 -117992.1437 -117975.4324 -117975.5187 1.1658 -3.7085
Dipole moment in unit cell = -0.0000 0.0000 -6.3705 D
Electric field for dipole correction = 0.000000 -0.000000 0.001761 Ry/Bohr/e
siesta: 3 -117976.9385 -117976.0050 -117976.1035 0.3194 -5.0893
Dipole moment in unit cell = -0.0000 0.0000 -6.8210 D
Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e
siesta: 4 -117976.8614 -117975.9810 -117976.0847 0.1200 -5.0990
Dipole moment in unit cell = -0.0000 0.0000 -6.7052 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 5 -117976.8640 -117976.0003 -117976.1081 0.2098 -5.0923
Dipole moment in unit cell = -0.0000 0.0000 -6.8121 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 6 -117976.8424 -117976.0395 -117976.1480 0.1326 -5.0811
Dipole moment in unit cell = -0.0000 0.0000 -6.9168 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: 7 -117976.8356 -117976.0642 -117976.1707 0.0572 -5.0718
Dipole moment in unit cell = -0.0000 0.0000 -6.9797 D
Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e
siesta: 8 -117976.8295 -117976.1283 -117976.2314 0.1262 -5.0431
Dipole moment in unit cell = -0.0000 0.0000 -7.0871 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: 9 -117976.8242 -117976.1828 -117976.2864 0.1149 -5.0259
Dipole moment in unit cell = -0.0000 0.0000 -7.2310 D
Electric field for dipole correction = 0.000000 -0.000000 0.001999 Ry/Bohr/e
siesta: 10 -117976.8248 -117976.3636 -117976.4666 0.0447 -5.0076
Dipole moment in unit cell = -0.0000 0.0000 -7.1201 D
Electric field for dipole correction = 0.000000 -0.000000 0.001968 Ry/Bohr/e
siesta: 11 -117976.8226 -117976.4370 -117976.5331 0.0328 -5.0199
Dipole moment in unit cell = -0.0000 0.0000 -6.9305 D
Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e
siesta: 12 -117976.8205 -117976.4941 -117976.5910 0.0178 -5.0385
Dipole moment in unit cell = -0.0000 0.0000 -6.8576 D
Electric field for dipole correction = 0.000000 -0.000000 0.001895 Ry/Bohr/e
siesta: 13 -117976.8211 -117976.5867 -117976.6865 0.0355 -5.0433
Dipole moment in unit cell = -0.0000 0.0000 -6.9100 D
Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e
siesta: 14 -117976.8209 -117976.6076 -117976.7086 0.0267 -5.0346
Dipole moment in unit cell = -0.0000 0.0000 -6.8500 D
Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e
siesta: 15 -117976.8194 -117976.6866 -117976.7868 0.0335 -5.0418
Dipole moment in unit cell = -0.0000 0.0000 -6.8861 D
Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e
siesta: 16 -117976.8194 -117976.6944 -117976.7955 0.0077 -5.0397
Dipole moment in unit cell = -0.0000 0.0000 -6.9140 D
Electric field for dipole correction = 0.000000 -0.000000 0.001911 Ry/Bohr/e
siesta: 17 -117976.8179 -117976.7641 -117976.8640 0.0059 -5.0354
Dipole moment in unit cell = -0.0000 0.0000 -6.9313 D
Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e
siesta: 18 -117976.8177 -117976.7701 -117976.8700 0.0035 -5.0329
Dipole moment in unit cell = -0.0000 0.0000 -6.9423 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 19 -117976.8175 -117976.7913 -117976.8911 0.0020 -5.0324
Dipole moment in unit cell = -0.0000 0.0000 -6.9508 D
Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e
siesta: 20 -117976.8173 -117976.7962 -117976.8960 0.0017 -5.0311
Dipole moment in unit cell = -0.0000 0.0000 -6.9556 D
Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e
siesta: 21 -117976.8173 -117976.8043 -117976.9041 0.0019 -5.0312
Dipole moment in unit cell = -0.0000 0.0000 -6.9588 D
Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e
siesta: 22 -117976.8171 -117976.8029 -117976.9026 0.0012 -5.0323
Dipole moment in unit cell = -0.0000 0.0000 -6.9587 D
Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e
siesta: 23 -117976.8172 -117976.8028 -117976.9025 0.0010 -5.0326
Dipole moment in unit cell = -0.0000 0.0000 -6.9622 D
Electric field for dipole correction = 0.000000 -0.000000 0.001924 Ry/Bohr/e
siesta: 24 -117976.8171 -117976.8027 -117976.9025 0.0009 -5.0336
Dipole moment in unit cell = -0.0000 0.0000 -6.9632 D
Electric field for dipole correction = 0.000000 -0.000000 0.001925 Ry/Bohr/e
siesta: 25 -117976.8171 -117976.8017 -117976.9014 0.0009 -5.0340
Dipole moment in unit cell = -0.0000 0.0000 -6.9669 D
Electric field for dipole correction = 0.000000 -0.000000 0.001926 Ry/Bohr/e
siesta: 26 -117976.8170 -117976.8032 -117976.9029 0.0007 -5.0335
Dipole moment in unit cell = -0.0000 0.0000 -6.9658 D
Electric field for dipole correction = 0.000000 -0.000000 0.001925 Ry/Bohr/e
siesta: 27 -117976.8170 -117976.8121 -117976.9119 0.0003 -5.0338
Dipole moment in unit cell = -0.0000 0.0000 -6.9648 D
Electric field for dipole correction = 0.000000 -0.000000 0.001925 Ry/Bohr/e
siesta: E_KS(eV) = -117976.8120
siesta: Atomic forces (eV/Ang):
1 -0.018648 0.146998 0.168562
2 -0.059516 -0.026504 0.125744
3 -0.000738 0.041453 0.114808
4 0.335447 -0.041676 0.342627
5 0.010375 0.007577 0.124401
6 -0.012691 -0.072712 0.173903
7 0.022886 -0.023239 0.087730
8 0.015704 0.052850 0.089507
9 0.071242 0.177235 0.375998
10 0.118220 -0.118600 0.210673
11 -0.005304 0.067425 0.123920
12 -0.144600 -0.064914 0.230733
13 -0.058769 0.105472 0.107150
14 -0.133635 -0.059848 0.080174
15 -0.005810 0.011348 0.213288
16 0.166796 -0.095740 0.125907
17 0.051492 0.093454 0.125644
18 -0.109414 -0.046270 0.164307
19 -0.017314 -0.112636 0.048857
20 0.043000 -0.064612 0.191510
21 -0.010508 -0.069206 0.058665
22 0.097256 0.012956 -0.657743
23 0.024818 -0.011642 0.042631
24 -0.101077 0.048604 0.146339
25 0.001001 0.002024 0.080667
26 0.014842 0.015162 0.068231
27 0.011274 -0.020442 0.136311
28 -0.025022 0.013154 0.113057
29 -0.009614 -0.013691 0.120985
30 0.004107 0.099556 0.126127
31 0.013712 0.010683 0.055045
32 0.092776 -0.018485 0.154605
33 -0.001757 0.014033 0.065941
34 -0.111749 -0.015607 0.538409
35 -0.007134 -0.002872 0.048207
36 -0.016115 0.033854 0.148939
37 0.008051 0.006137 0.065852
38 0.019716 0.016381 0.042865
39 -0.026052 0.076605 -0.027525
40 0.063908 -0.049443 0.067497
41 0.015993 0.052055 0.060444
42 -0.081653 -0.023842 0.067814
43 -0.009661 -0.017233 0.047005
44 -0.005853 -0.095180 0.076096
45 -0.004975 -0.041388 0.050883
46 -0.033136 -0.046124 0.162085
47 0.010993 0.016682 0.062366
48 0.042277 -0.063052 0.162923
49 0.006947 0.018259 -0.009241
50 0.001333 -0.021819 -0.011985
51 0.002760 -0.035873 -0.303982
52 0.018563 -0.022396 -0.018312
53 -0.005508 0.033049 -0.024456
54 -0.017489 -0.031025 -0.008045
55 -0.002124 0.009545 -0.023145
56 -0.010477 -0.001785 0.013783
57 0.000069 0.014054 -0.049752
58 -0.032888 0.034687 -0.357925
59 -0.004435 0.019531 -0.024206
60 0.042379 0.054449 -0.379480
61 -0.010520 -0.003858 0.053603
62 -0.012733 -0.039329 0.016336
63 0.007420 0.000599 0.046123
64 0.017788 -0.033809 -0.007818
65 0.011849 -0.000898 0.048086
66 0.003679 -0.032138 0.067220
67 0.001203 -0.014982 -0.075415
68 0.001320 0.024653 -0.095362
69 -0.006892 -0.015012 -0.062824
70 -0.007106 0.021644 -0.075374
71 0.008542 -0.009791 -0.050393
72 0.008986 0.025357 -0.065956
73 0.001256 0.007127 -0.038178
74 -0.000717 0.013280 -0.030383
75 0.001752 0.006931 -0.033298
76 0.002876 0.013034 -0.024175
77 0.001486 0.006248 -0.038197
78 0.003065 0.012594 -0.027138
79 0.002107 0.000982 -0.000613
80 -0.000200 -0.005773 0.007215
81 -0.000328 -0.000351 -0.005719
82 0.001469 -0.004482 0.005195
83 0.001228 -0.001219 0.002909
84 0.000426 -0.007456 0.013239
85 0.000990 0.036331 0.090508
86 -0.000892 0.035219 0.085025
87 -0.002659 0.041734 0.096780
88 -0.002093 0.034696 0.088231
89 -0.000349 0.033697 0.096550
90 0.000102 0.033244 0.091302
91 0.000353 -0.018959 -0.095532
92 -0.000802 -0.016182 -0.105962
93 0.001034 -0.018410 -0.100739
94 0.001260 -0.018649 -0.105416
95 -0.002140 -0.019728 -0.104146
96 -0.001134 -0.012208 -0.102941
97 0.000317 0.021504 0.155202
98 0.000750 0.021448 0.158083
99 -0.000334 0.022159 0.156004
100 0.000678 0.022019 0.157832
101 0.000494 0.021045 0.156156
102 0.000327 0.021622 0.157393
103 0.002162 -0.016945 0.015745
104 0.002075 -0.018658 0.016615
105 -0.001128 -0.016676 0.014012
106 -0.000841 -0.018170 0.014474
107 -0.000538 -0.015204 0.015703
108 -0.000128 -0.017527 0.017639
109 -0.000226 -0.169461 -0.169494
110 0.000698 -0.169643 -0.170686
111 0.000088 -0.168669 -0.169540
112 -0.000277 -0.168956 -0.170664
113 -0.000931 -0.167861 -0.170621
114 -0.001386 -0.169622 -0.170581
115 -0.000609 0.069616 -0.202791
116 -0.001187 0.070479 -0.202994
117 -0.000445 0.069567 -0.201751
118 -0.000696 0.068294 -0.203797
119 0.000698 0.066943 -0.203389
120 0.000012 0.070104 -0.202633
121 -0.000106 0.066586 -0.341927
122 -0.000390 0.066573 -0.339265
123 0.000019 0.067526 -0.336397
124 0.000375 0.067527 -0.336006
125 -0.000039 0.066080 -0.349754
126 0.000218 0.065086 -0.350501
127 -0.000008 -0.030135 -0.205250
128 -0.000030 -0.030561 -0.207634
129 0.000034 -0.030966 -0.210187
130 0.000007 -0.030993 -0.209831
131 -0.000003 -0.028994 -0.196941
132 -0.000022 -0.028990 -0.196021
133 -0.275670 -0.140564 -0.310345
----------------------------------------
Tot -0.000144 -0.442867 -1.117980
----------------------------------------
Max 0.657743
Res 0.107430 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.657743 constrained
Stress-tensor-Voigt (kbar): -22.76 -21.97 -14.92 0.01 -0.06 0.16
(Free)E + p*V (eV/cell) -117911.1097
Target enthalpy (eV/cell) -117976.9117
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.849 -0.028 1.642 1.899 1.659 -0.077 -0.142 -0.078
0.006 0.006 0.004 0.006 0.007
2 6.756 1.846 -0.028 1.647 1.907 1.647 -0.079 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.741 1.847 -0.026 1.639 1.909 1.631 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.726 1.864 -0.032 1.661 1.812 1.668 -0.078 -0.119 -0.078
0.006 0.006 0.004 0.005 0.006
5 6.739 1.848 -0.026 1.628 1.913 1.633 -0.075 -0.138 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.755 1.848 -0.028 1.626 1.899 1.673 -0.076 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
7 6.745 1.845 -0.026 1.624 1.912 1.651 -0.075 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.748 1.846 -0.027 1.627 1.909 1.653 -0.076 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.733 1.863 -0.032 1.650 1.821 1.681 -0.075 -0.121 -0.081
0.006 0.006 0.004 0.006 0.007
10 6.756 1.849 -0.028 1.657 1.900 1.646 -0.080 -0.142 -0.076
0.007 0.006 0.004 0.006 0.007
11 6.741 1.847 -0.026 1.648 1.906 1.624 -0.077 -0.138 -0.074
0.007 0.006 0.004 0.006 0.007
12 6.785 1.852 -0.038 1.744 1.748 1.745 -0.096 -0.100 -0.099
0.007 0.005 0.007 0.005 0.006
25 6.813 1.859 -0.043 1.758 1.766 1.753 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.757 1.764 1.755 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.813 1.858 -0.043 1.761 1.765 1.751 -0.104 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
28 6.816 1.858 -0.043 1.757 1.770 1.755 -0.103 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
29 6.817 1.859 -0.043 1.762 1.769 1.752 -0.104 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.821 1.858 -0.044 1.764 1.764 1.762 -0.104 -0.110 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.810 1.859 -0.043 1.757 1.765 1.752 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.819 1.858 -0.043 1.763 1.762 1.762 -0.105 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
33 6.810 1.859 -0.042 1.756 1.764 1.752 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.835 1.859 -0.046 1.773 1.768 1.769 -0.108 -0.109 -0.107
0.007 0.009 0.005 0.008 0.007
35 6.810 1.859 -0.043 1.756 1.763 1.753 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.811 1.858 -0.042 1.754 1.766 1.754 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.767 1.757 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.854 -0.042 1.769 1.755 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.830 1.854 -0.043 1.772 1.762 1.767 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.769 1.757 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.824 1.854 -0.042 1.768 1.759 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.823 1.854 -0.042 1.769 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.826 1.855 -0.043 1.766 1.762 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.042 1.766 1.760 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.832 1.855 -0.044 1.769 1.765 1.771 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.770 1.767 1.772 -0.107 -0.108 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.121 0.305 0.258 1.952 1.974 1.960 1.975 1.946 0.011
0.009 0.011 0.010 0.011 0.231 0.234 0.232
14 11.119 0.298 0.261 1.954 1.974 1.958 1.974 1.946 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.234
15 11.134 0.315 0.253 1.955 1.975 1.962 1.976 1.951 0.010
0.009 0.011 0.009 0.011 0.235 0.234 0.230
16 11.132 0.308 0.256 1.954 1.975 1.962 1.974 1.952 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.235
17 11.136 0.311 0.255 1.954 1.974 1.962 1.976 1.953 0.010
0.009 0.011 0.009 0.011 0.235 0.236 0.231
18 11.151 0.320 0.253 1.962 1.978 1.965 1.973 1.964 0.009
0.007 0.009 0.008 0.009 0.216 0.235 0.241
19 11.119 0.300 0.261 1.949 1.974 1.960 1.973 1.949 0.011
0.010 0.011 0.010 0.012 0.232 0.235 0.232
20 11.154 0.325 0.250 1.967 1.976 1.966 1.975 1.961 0.009
0.008 0.009 0.008 0.009 0.231 0.236 0.225
21 11.121 0.302 0.260 1.949 1.974 1.960 1.973 1.951 0.011
0.009 0.011 0.010 0.011 0.232 0.235 0.232
22 11.186 0.268 0.316 1.973 1.972 1.960 1.975 1.971 0.007
0.008 0.007 0.006 0.007 0.244 0.245 0.227
23 11.113 0.297 0.263 1.949 1.974 1.959 1.973 1.946 0.012
0.010 0.012 0.010 0.012 0.230 0.235 0.231
24 11.143 0.321 0.250 1.960 1.975 1.964 1.976 1.950 0.010
0.009 0.010 0.008 0.010 0.231 0.235 0.234
37 11.161 0.325 0.244 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.233
38 11.159 0.320 0.246 1.972 1.979 1.970 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.232
39 11.150 0.296 0.261 1.972 1.979 1.970 1.979 1.971 0.006
0.005 0.006 0.005 0.007 0.229 0.229 0.234
40 11.160 0.323 0.245 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
41 11.159 0.321 0.246 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.230 0.226 0.233
42 11.160 0.322 0.246 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
43 11.159 0.322 0.245 1.973 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.234
44 11.163 0.325 0.244 1.974 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
45 11.159 0.322 0.245 1.972 1.978 1.971 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.234
46 11.139 0.285 0.263 1.973 1.978 1.970 1.978 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.232
47 11.160 0.324 0.244 1.972 1.978 1.971 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.234
48 11.151 0.297 0.259 1.973 1.979 1.970 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.232
61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.167 0.321 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.232
63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.166 0.319 0.245 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.232
65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.158 0.314 0.246 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.225 0.232
67 11.171 0.337 0.235 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
68 11.171 0.337 0.235 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
69 11.171 0.338 0.234 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
70 11.171 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
71 11.170 0.337 0.234 1.975 1.980 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.171 0.338 0.234 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.375 1.479 0.010 0.140 0.290 0.158 0.022 0.052 0.030
0.023 0.043 0.049 0.047 0.031
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1246 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.48358215 0.42104876 0.37421347 1 1 O
0.48573088 0.92146398 0.37371617 1 2 O
0.98412376 0.17045577 0.37343899 1 3 O
0.99000816 0.66924134 0.37712534 1 4 O
0.65157355 0.17065764 0.37346130 1 5 O
0.65345217 0.67239632 0.37478633 1 6 O
0.81831311 0.42133890 0.37312434 1 7 O
0.81840585 0.92122908 0.37304374 1 8 O
0.15268363 0.42315940 0.37673513 1 9 O
0.14852280 0.92151194 0.37445302 1 10 O
0.31763090 0.16925297 0.37361082 1 11 O
0.31612216 0.67034442 0.37739801 1 12 O
0.65157514 0.33714995 0.36438585 2 13 Zn
0.65316426 0.83851662 0.36401401 2 14 Zn
0.98545521 0.33761521 0.36473781 2 15 Zn
0.98244993 0.83706395 0.36404901 2 16 Zn
0.31689617 0.33606727 0.36400441 2 17 Zn
0.31831724 0.84083460 0.36412387 2 18 Zn
0.48484640 0.08879833 0.36395466 2 19 Zn
0.48870789 0.58949111 0.36382376 2 20 Zn
0.15082574 0.08791612 0.36406425 2 21 Zn
0.13996748 0.57941925 0.35968128 2 22 Zn
0.81759839 0.08807095 0.36398222 2 23 Zn
0.82047051 0.58845159 0.36447643 2 24 Zn
0.65064573 0.32944363 0.32149867 1 25 O
0.65067022 0.82826662 0.32142194 1 26 O
0.98552351 0.33035508 0.32187410 1 27 O
0.98507480 0.82804625 0.32161580 1 28 O
0.31751164 0.32982236 0.32149235 1 29 O
0.31749756 0.82651087 0.32206589 1 30 O
0.48397088 0.08051000 0.32094930 1 31 O
0.48293716 0.58182261 0.32136248 1 32 O
0.15144437 0.08022119 0.32112978 1 33 O
0.15198227 0.58092082 0.31609847 1 34 O
0.81773647 0.08082739 0.32103604 1 35 O
0.81864084 0.58109719 0.32143634 1 36 O
0.81784726 0.41261250 0.30908935 2 37 Zn
0.81772684 0.91251473 0.30909549 2 38 Zn
0.15128710 0.40925049 0.30779689 2 39 Zn
0.15080221 0.91274068 0.30886966 2 40 Zn
0.48422087 0.41249044 0.30891082 2 41 Zn
0.48462985 0.91267906 0.30899593 2 42 Zn
0.65103695 0.16316261 0.30761560 2 43 Zn
0.65165598 0.66308964 0.30750468 2 44 Zn
0.31776174 0.16344622 0.30761092 2 45 Zn
0.32226345 0.66507064 0.30629539 2 46 Zn
0.98440232 0.16322024 0.30783503 2 47 Zn
0.98033567 0.66504410 0.30641566 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.23366370 0.62677846 0.41076471 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 10
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.9409 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117976.9102 -117975.5892 -117975.6890 0.1471 -5.1920
Dipole moment in unit cell = -0.0000 0.0000 -18.7687 D
Electric field for dipole correction = 0.000000 -0.000000 0.005188 Ry/Bohr/e
siesta: 2 -118001.9075 -117974.4452 -117974.5441 1.3261 -2.2280
Dipole moment in unit cell = -0.0000 0.0000 -7.1784 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 3 -117976.8193 -117975.6136 -117975.7026 0.0695 -5.1454
Dipole moment in unit cell = -0.0000 0.0000 -7.2155 D
Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e
siesta: 4 -117976.7796 -117975.6382 -117975.7401 0.0802 -5.1181
Dipole moment in unit cell = -0.0000 0.0000 -7.2238 D
Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e
siesta: 5 -117976.7671 -117975.6541 -117975.7605 0.0897 -5.1106
Dipole moment in unit cell = -0.0000 0.0000 -7.2706 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 6 -117976.7334 -117975.7400 -117975.8459 0.0694 -5.0820
Dipole moment in unit cell = -0.0000 0.0000 -7.3269 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 7 -117976.7276 -117975.7836 -117975.8859 0.0540 -5.0739
Dipole moment in unit cell = -0.0000 0.0000 -7.5073 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 8 -117976.7114 -117975.9526 -117976.0524 0.0428 -5.0248
Dipole moment in unit cell = -0.0000 0.0000 -7.5233 D
Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e
siesta: 9 -117976.7065 -117976.0672 -117976.1673 0.0340 -5.0147
Dipole moment in unit cell = -0.0000 0.0000 -7.3197 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 10 -117976.7075 -117976.2402 -117976.3415 0.0235 -5.0317
Dipole moment in unit cell = -0.0000 0.0000 -7.2445 D
Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e
siesta: 11 -117976.7076 -117976.3100 -117976.4093 0.0205 -5.0401
Dipole moment in unit cell = -0.0000 0.0000 -7.0787 D
Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e
siesta: 12 -117976.7099 -117976.4332 -117976.5329 0.0116 -5.0618
Dipole moment in unit cell = -0.0000 0.0000 -7.0980 D
Electric field for dipole correction = 0.000000 -0.000000 0.001962 Ry/Bohr/e
siesta: 13 -117976.7089 -117976.4443 -117976.5437 0.0111 -5.0587
Dipole moment in unit cell = -0.0000 0.0000 -7.1613 D
Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e
siesta: 14 -117976.7049 -117976.5543 -117976.6537 0.0120 -5.0483
Dipole moment in unit cell = -0.0000 0.0000 -7.1288 D
Electric field for dipole correction = 0.000000 -0.000000 0.001970 Ry/Bohr/e
siesta: 15 -117976.7044 -117976.5861 -117976.6855 0.0064 -5.0546
Dipole moment in unit cell = -0.0000 0.0000 -7.1313 D
Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e
siesta: 16 -117976.7035 -117976.6473 -117976.7465 0.0049 -5.0540
Dipole moment in unit cell = -0.0000 0.0000 -7.1326 D
Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e
siesta: 17 -117976.7034 -117976.6502 -117976.7498 0.0046 -5.0542
Dipole moment in unit cell = -0.0000 0.0000 -7.1466 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 18 -117976.7029 -117976.6676 -117976.7671 0.0039 -5.0532
Dipole moment in unit cell = -0.0000 0.0000 -7.1574 D
Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e
siesta: 19 -117976.7026 -117976.6778 -117976.7774 0.0026 -5.0512
Dipole moment in unit cell = -0.0000 0.0000 -7.1746 D
Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e
siesta: 20 -117976.7025 -117976.6859 -117976.7855 0.0050 -5.0510
Dipole moment in unit cell = -0.0000 0.0000 -7.1792 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 21 -117976.7022 -117976.6826 -117976.7821 0.0016 -5.0514
Dipole moment in unit cell = -0.0000 0.0000 -7.1746 D
Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e
siesta: 22 -117976.7021 -117976.6868 -117976.7865 0.0012 -5.0525
Dipole moment in unit cell = -0.0000 0.0000 -7.1701 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: 23 -117976.7022 -117976.6888 -117976.7885 0.0014 -5.0542
Dipole moment in unit cell = -0.0000 0.0000 -7.1716 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: 24 -117976.7021 -117976.6904 -117976.7900 0.0012 -5.0541
Dipole moment in unit cell = -0.0000 0.0000 -7.1758 D
Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e
siesta: 25 -117976.7021 -117976.6928 -117976.7925 0.0012 -5.0537
Dipole moment in unit cell = -0.0000 0.0000 -7.1750 D
Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e
siesta: 26 -117976.7020 -117976.6995 -117976.7991 0.0008 -5.0544
Dipole moment in unit cell = -0.0000 0.0000 -7.1750 D
Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e
siesta: 27 -117976.7021 -117976.6998 -117976.7995 0.0008 -5.0544
Dipole moment in unit cell = -0.0000 0.0000 -7.1769 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 28 -117976.7021 -117976.6986 -117976.7982 0.0004 -5.0544
Dipole moment in unit cell = -0.0000 0.0000 -7.1764 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: E_KS(eV) = -117976.6976
siesta: Atomic forces (eV/Ang):
1 -0.053386 0.156001 -0.066747
2 0.024415 -0.032335 -0.004612
3 0.027709 0.051892 0.085425
4 0.528645 0.096243 0.024197
5 -0.019314 0.003428 0.105977
6 -0.030711 -0.109822 -0.086633
7 -0.006009 -0.074824 0.089708
8 -0.057515 0.139369 0.101264
9 0.194002 0.249497 0.123115
10 0.225966 -0.276963 -0.046201
11 -0.005297 0.147903 0.080276
12 -0.819687 -0.533513 0.960975
13 -0.216412 0.235649 0.227849
14 -0.399049 -0.251305 0.181662
15 -0.012802 -0.015545 0.390175
16 0.509886 -0.233617 0.256930
17 0.168166 0.256170 0.263864
18 -0.277957 0.176830 0.025396
19 -0.042367 -0.335503 0.089451
20 0.277770 -0.574487 -0.027377
21 -0.029478 -0.200479 0.113056
22 -0.013827 0.129468 -1.304935
23 0.058860 -0.056605 0.072386
24 -0.271902 0.154024 0.321226
25 0.017347 -0.014698 0.034926
26 0.048888 0.060170 0.048753
27 0.015517 -0.072860 0.075147
28 -0.071277 0.030465 0.091392
29 -0.052824 -0.040911 0.127451
30 0.002526 0.234554 0.042652
31 0.042488 0.059808 0.038068
32 0.169543 -0.028198 0.182131
33 -0.013014 0.077364 0.027730
34 -0.123252 0.037968 1.435138
35 -0.018164 -0.001102 0.008712
36 -0.022147 0.091765 0.118459
37 0.007866 0.014471 0.166364
38 0.022153 0.057402 0.103561
39 -0.050600 0.162311 0.147639
40 0.145158 -0.080458 0.226672
41 0.067703 0.139579 0.183303
42 -0.166712 -0.033229 0.174528
43 -0.018000 -0.042282 0.127188
44 -0.055832 -0.213483 0.218180
45 -0.009770 -0.117805 0.137684
46 -0.109789 -0.149989 0.524707
47 0.019792 0.003535 0.151740
48 0.095794 -0.174965 0.619706
49 0.011969 0.024381 0.019698
50 0.007402 -0.034740 0.010227
51 0.002792 -0.109419 -0.658369
52 0.017844 -0.031382 -0.030040
53 -0.011027 0.035338 -0.036501
54 -0.022922 -0.042111 -0.004965
55 -0.004211 0.015373 -0.011529
56 -0.004720 -0.002775 0.022106
57 0.006615 0.024932 -0.020790
58 -0.090056 0.087001 -0.734065
59 -0.009317 0.028873 -0.007960
60 0.092054 0.104753 -0.705313
61 -0.014070 -0.003932 0.040812
62 -0.024218 -0.052119 -0.031932
63 0.011074 0.003344 0.030645
64 0.022802 -0.039661 -0.047011
65 0.011718 0.005065 0.026824
66 0.011123 -0.036480 0.114067
67 0.005107 -0.019139 -0.120640
68 0.006228 0.030721 -0.138053
69 -0.013118 -0.019820 -0.104669
70 -0.014930 0.035335 -0.120963
71 0.011199 -0.016283 -0.072492
72 0.011136 0.033346 -0.090529
73 0.002106 0.006450 -0.029798
74 -0.000205 0.012596 -0.018063
75 0.000650 0.005738 -0.023678
76 0.003376 0.011768 -0.012355
77 0.001772 0.004540 -0.026681
78 0.002268 0.013381 -0.006821
79 0.003295 0.002798 0.008188
80 -0.002032 -0.005241 0.017470
81 -0.001157 0.001707 0.002617
82 0.003751 -0.005316 0.015728
83 0.000960 0.000856 0.012618
84 -0.000079 -0.008721 0.023360
85 -0.000003 0.036087 0.085465
86 -0.002880 0.037394 0.076426
87 -0.002241 0.041348 0.091417
88 0.000028 0.036710 0.080823
89 0.000182 0.033230 0.092176
90 -0.000119 0.034700 0.084636
91 0.000188 -0.022497 -0.101690
92 -0.000855 -0.015703 -0.112214
93 0.000787 -0.019765 -0.106156
94 0.000892 -0.017301 -0.109722
95 -0.001773 -0.020948 -0.109916
96 -0.000685 -0.011504 -0.108038
97 0.000137 0.021644 0.157034
98 0.000299 0.021099 0.161045
99 -0.000022 0.022292 0.157533
100 0.001082 0.021700 0.160819
101 0.000410 0.021188 0.157467
102 0.000318 0.021472 0.159532
103 0.002300 -0.016700 0.017440
104 0.002172 -0.019281 0.018191
105 -0.001322 -0.016517 0.015729
106 -0.000936 -0.018708 0.016042
107 -0.000495 -0.014730 0.018390
108 -0.000110 -0.018023 0.019206
109 -0.000033 -0.169112 -0.170107
110 0.001088 -0.169658 -0.171830
111 -0.000006 -0.168313 -0.170225
112 -0.000254 -0.168690 -0.172312
113 -0.001023 -0.167502 -0.171083
114 -0.001775 -0.169717 -0.171749
115 -0.000964 0.068870 -0.203470
116 -0.001246 0.070888 -0.203744
117 -0.000406 0.068938 -0.202370
118 -0.000702 0.068397 -0.204332
119 0.001042 0.066303 -0.204142
120 0.000098 0.070487 -0.203405
121 -0.000180 0.066714 -0.341896
122 -0.000469 0.066464 -0.339044
123 0.000056 0.067672 -0.336356
124 0.000511 0.067400 -0.335763
125 -0.000004 0.066328 -0.349649
126 0.000191 0.064893 -0.350223
127 -0.000016 -0.030094 -0.205257
128 -0.000059 -0.030581 -0.207617
129 0.000029 -0.030926 -0.210197
130 0.000035 -0.031023 -0.209818
131 0.000002 -0.028915 -0.196936
132 -0.000029 -0.029012 -0.196000
133 -0.075853 -0.004490 -1.064224
----------------------------------------
Tot -0.344334 -1.085452 -1.390712
----------------------------------------
Max 1.435138
Res 0.190300 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.435138 constrained
Stress-tensor-Voigt (kbar): -21.06 -20.58 -13.99 0.13 -0.14 0.04
(Free)E + p*V (eV/cell) -117915.4403
Target enthalpy (eV/cell) -117976.7973
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.736 1.853 -0.027 1.637 1.885 1.653 -0.077 -0.139 -0.077
0.006 0.006 0.004 0.006 0.006
2 6.742 1.849 -0.027 1.641 1.896 1.643 -0.078 -0.137 -0.075
0.006 0.006 0.004 0.006 0.006
3 6.737 1.848 -0.026 1.638 1.904 1.630 -0.075 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.707 1.870 -0.032 1.664 1.783 1.660 -0.078 -0.112 -0.076
0.006 0.006 0.004 0.005 0.006
5 6.736 1.849 -0.026 1.627 1.910 1.632 -0.075 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.739 1.851 -0.027 1.618 1.888 1.669 -0.075 -0.137 -0.077
0.006 0.006 0.004 0.006 0.006
7 6.741 1.846 -0.026 1.623 1.907 1.649 -0.075 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.747 1.847 -0.027 1.628 1.907 1.650 -0.076 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.718 1.869 -0.033 1.644 1.794 1.683 -0.074 -0.114 -0.080
0.006 0.005 0.005 0.006 0.007
10 6.739 1.853 -0.027 1.651 1.886 1.641 -0.078 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.737 1.849 -0.026 1.645 1.903 1.624 -0.076 -0.137 -0.073
0.007 0.006 0.004 0.006 0.007
12 6.763 1.845 -0.034 1.741 1.723 1.742 -0.095 -0.091 -0.097
0.007 0.005 0.007 0.005 0.006
25 6.810 1.859 -0.043 1.758 1.762 1.752 -0.103 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.758 1.762 1.755 -0.103 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.808 1.858 -0.042 1.762 1.760 1.748 -0.104 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
28 6.814 1.859 -0.043 1.759 1.764 1.755 -0.103 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.816 1.859 -0.043 1.765 1.764 1.752 -0.104 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.814 1.858 -0.043 1.763 1.756 1.760 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.808 1.859 -0.042 1.756 1.762 1.753 -0.101 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.812 1.858 -0.042 1.760 1.755 1.761 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
33 6.807 1.859 -0.042 1.755 1.760 1.753 -0.101 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.813 1.860 -0.043 1.758 1.761 1.757 -0.102 -0.109 -0.102
0.007 0.008 0.005 0.008 0.007
35 6.808 1.859 -0.042 1.755 1.761 1.753 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.806 1.858 -0.042 1.752 1.758 1.755 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.006
49 6.823 1.854 -0.042 1.767 1.758 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.823 1.854 -0.042 1.769 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.835 1.855 -0.044 1.776 1.763 1.770 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.825 1.854 -0.042 1.771 1.757 1.767 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.825 1.854 -0.042 1.769 1.759 1.767 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
54 6.824 1.854 -0.042 1.770 1.756 1.766 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.825 1.856 -0.043 1.766 1.761 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.043 1.766 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.839 1.856 -0.045 1.773 1.766 1.775 -0.108 -0.107 -0.108
0.007 0.009 0.006 0.009 0.007
59 6.826 1.855 -0.043 1.766 1.762 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.840 1.856 -0.045 1.772 1.768 1.775 -0.108 -0.107 -0.108
0.007 0.009 0.006 0.009 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.124 0.311 0.255 1.952 1.973 1.961 1.975 1.947 0.011
0.010 0.011 0.010 0.011 0.231 0.233 0.233
14 11.127 0.305 0.259 1.955 1.973 1.959 1.974 1.947 0.011
0.010 0.011 0.010 0.011 0.232 0.236 0.235
15 11.140 0.321 0.250 1.955 1.975 1.963 1.976 1.952 0.010
0.009 0.011 0.009 0.010 0.235 0.234 0.229
16 11.142 0.319 0.252 1.955 1.975 1.963 1.974 1.955 0.010
0.009 0.011 0.009 0.010 0.230 0.235 0.236
17 11.148 0.325 0.249 1.957 1.973 1.963 1.976 1.955 0.010
0.009 0.011 0.008 0.010 0.236 0.235 0.231
18 11.150 0.323 0.250 1.961 1.978 1.965 1.974 1.964 0.009
0.007 0.009 0.008 0.009 0.218 0.235 0.240
19 11.122 0.304 0.259 1.950 1.974 1.960 1.973 1.949 0.011
0.010 0.012 0.010 0.012 0.233 0.235 0.232
20 11.157 0.332 0.245 1.967 1.976 1.966 1.975 1.961 0.009
0.008 0.009 0.008 0.009 0.231 0.235 0.226
21 11.124 0.305 0.259 1.949 1.974 1.960 1.973 1.951 0.011
0.010 0.012 0.010 0.011 0.233 0.236 0.232
22 11.220 0.318 0.292 1.974 1.972 1.963 1.975 1.973 0.007
0.008 0.008 0.006 0.007 0.245 0.244 0.226
23 11.114 0.298 0.262 1.949 1.973 1.960 1.973 1.947 0.011
0.010 0.012 0.010 0.012 0.231 0.234 0.231
24 11.151 0.330 0.246 1.961 1.975 1.964 1.976 1.951 0.010
0.009 0.011 0.009 0.010 0.232 0.235 0.234
37 11.165 0.332 0.240 1.973 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.233
38 11.165 0.327 0.243 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.232
39 11.150 0.293 0.263 1.973 1.979 1.969 1.978 1.970 0.006
0.005 0.006 0.005 0.007 0.232 0.231 0.233
40 11.164 0.330 0.241 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
41 11.162 0.326 0.243 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.230 0.225 0.233
42 11.166 0.329 0.242 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
43 11.164 0.329 0.241 1.973 1.978 1.970 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.224 0.234
44 11.170 0.332 0.240 1.975 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.225 0.235
45 11.164 0.328 0.242 1.973 1.978 1.971 1.978 1.973 0.006
0.006 0.007 0.006 0.006 0.231 0.224 0.234
46 11.141 0.285 0.264 1.973 1.978 1.969 1.978 1.973 0.006
0.005 0.006 0.005 0.006 0.232 0.226 0.234
47 11.167 0.333 0.239 1.973 1.978 1.971 1.978 1.973 0.006
0.006 0.007 0.006 0.006 0.232 0.224 0.234
48 11.152 0.296 0.260 1.973 1.978 1.969 1.978 1.972 0.006
0.005 0.006 0.005 0.006 0.232 0.229 0.234
61 11.166 0.322 0.242 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.167 0.320 0.245 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.232
63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.167 0.318 0.245 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.232
65 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.152 0.310 0.248 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.223 0.231
67 11.171 0.336 0.235 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
68 11.172 0.336 0.235 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.230
69 11.172 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
70 11.171 0.336 0.235 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
71 11.170 0.338 0.233 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.404 1.517 0.008 0.140 0.283 0.158 0.019 0.054 0.029
0.025 0.041 0.050 0.046 0.032
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1248 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.48353990 0.42060416 0.37344466 1 1 O
0.48590921 0.92127910 0.37307310 1 2 O
0.98425273 0.17033759 0.37304486 1 3 O
0.98830619 0.67016123 0.37563711 1 4 O
0.65132313 0.17059007 0.37308637 1 5 O
0.65273657 0.67209699 0.37395489 1 6 O
0.81796232 0.42109925 0.37271534 1 7 O
0.81790166 0.92115620 0.37264841 1 8 O
0.15271561 0.42246440 0.37518205 1 9 O
0.14912794 0.92104219 0.37360421 1 10 O
0.31768215 0.16955381 0.37319802 1 11 O
0.31413472 0.66897306 0.37744859 1 12 O
0.65117807 0.33717257 0.36420469 2 13 Zn
0.65228828 0.83798684 0.36395951 2 14 Zn
0.98497117 0.33732374 0.36440688 2 15 Zn
0.98318787 0.83734059 0.36392414 2 16 Zn
0.31746121 0.33620253 0.36388579 2 17 Zn
0.31812412 0.84258102 0.36364732 2 18 Zn
0.48474486 0.08829230 0.36386684 2 19 Zn
0.49039934 0.58763010 0.36338018 2 20 Zn
0.15086664 0.08771909 0.36394420 2 21 Zn
0.13920155 0.58021090 0.35948431 2 22 Zn
0.81760925 0.08793545 0.36389434 2 23 Zn
0.81905315 0.58835873 0.36417669 2 24 Zn
0.65079951 0.32926909 0.32128677 1 25 O
0.65080584 0.82849720 0.32126950 1 26 O
0.98523039 0.32998782 0.32154032 1 27 O
0.98484929 0.82832437 0.32138473 1 28 O
0.31744832 0.32960795 0.32129288 1 29 O
0.31754929 0.82697818 0.32171563 1 30 O
0.48412352 0.08076830 0.32081897 1 31 O
0.48300498 0.58181106 0.32113303 1 32 O
0.15135474 0.08055659 0.32094911 1 33 O
0.15217097 0.58122222 0.31774663 1 34 O
0.81768110 0.08087906 0.32089341 1 35 O
0.81842184 0.58115355 0.32112129 1 36 O
0.81774876 0.41262591 0.30910791 2 37 Zn
0.81767312 0.91266978 0.30911141 2 38 Zn
0.15122039 0.41048023 0.30832202 2 39 Zn
0.15089857 0.91281886 0.30897913 2 40 Zn
0.48435240 0.41255492 0.30900561 2 41 Zn
0.48456533 0.91277203 0.30905556 2 42 Zn
0.65104385 0.16303021 0.30764118 2 43 Zn
0.65140856 0.66299057 0.30756160 2 44 Zn
0.31775403 0.16317300 0.30764239 2 45 Zn
0.32044019 0.66417736 0.30674281 2 46 Zn
0.98437718 0.16305179 0.30784747 2 47 Zn
0.98180564 0.66424674 0.30696513 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.23744174 0.62874143 0.41014772 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 11
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.6598 D
Electric field for dipole correction = 0.000000 -0.000000 0.001841 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117976.9896 -117977.6504 -117977.7501 0.1894 -4.9515
Dipole moment in unit cell = -0.0000 0.0000 -25.4104 D
Electric field for dipole correction = 0.000000 -0.000000 0.007023 Ry/Bohr/e
siesta: 2 -118014.0438 -117973.7108 -117973.8117 1.7457 -3.2710
Dipole moment in unit cell = -0.0000 0.0000 -7.1668 D
Electric field for dipole correction = 0.000000 -0.000000 0.001981 Ry/Bohr/e
siesta: 3 -117976.8782 -117977.5967 -117977.6922 0.0569 -4.9533
Dipole moment in unit cell = -0.0000 0.0000 -7.2216 D
Electric field for dipole correction = 0.000000 -0.000000 0.001996 Ry/Bohr/e
siesta: 4 -117976.8741 -117977.5789 -117977.6778 0.0806 -4.9578
Dipole moment in unit cell = -0.0000 0.0000 -7.1493 D
Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e
siesta: 5 -117976.8665 -117977.5648 -117977.6610 0.0579 -4.9688
Dipole moment in unit cell = -0.0000 0.0000 -6.8932 D
Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e
siesta: 6 -117976.8449 -117977.4642 -117977.5615 0.0443 -5.0257
Dipole moment in unit cell = -0.0000 0.0000 -6.8472 D
Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e
siesta: 7 -117976.8413 -117977.3964 -117977.4949 0.0781 -5.0447
Dipole moment in unit cell = -0.0000 0.0000 -6.6496 D
Electric field for dipole correction = 0.000000 -0.000000 0.001838 Ry/Bohr/e
siesta: 8 -117976.8394 -117977.2635 -117977.3606 0.0448 -5.0821
Dipole moment in unit cell = -0.0000 0.0000 -6.6158 D
Electric field for dipole correction = 0.000000 -0.000000 0.001829 Ry/Bohr/e
siesta: 9 -117976.8413 -117977.2628 -117977.3654 0.0378 -5.0860
Dipole moment in unit cell = -0.0000 0.0000 -7.0761 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 10 -117976.8287 -117977.0012 -117977.1048 0.0231 -5.0307
Dipole moment in unit cell = -0.0000 0.0000 -7.0666 D
Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e
siesta: 11 -117976.8295 -117976.9745 -117977.0761 0.0199 -5.0353
Dipole moment in unit cell = -0.0000 0.0000 -7.1230 D
Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e
siesta: 12 -117976.8294 -117976.9061 -117977.0073 0.0164 -5.0300
Dipole moment in unit cell = -0.0000 0.0000 -7.1235 D
Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e
siesta: 13 -117976.8277 -117976.8805 -117976.9801 0.0128 -5.0278
Dipole moment in unit cell = -0.0000 0.0000 -7.1592 D
Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e
siesta: 14 -117976.8259 -117976.8509 -117976.9504 0.0093 -5.0230
Dipole moment in unit cell = -0.0000 0.0000 -7.1853 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 15 -117976.8250 -117976.8231 -117976.9228 0.0093 -5.0193
Dipole moment in unit cell = -0.0000 0.0000 -7.1404 D
Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e
siesta: 16 -117976.8237 -117976.8028 -117976.9025 0.0078 -5.0244
Dipole moment in unit cell = -0.0000 0.0000 -7.1061 D
Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e
siesta: 17 -117976.8236 -117976.7998 -117976.8994 0.0068 -5.0292
Dipole moment in unit cell = -0.0000 0.0000 -7.0672 D
Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e
siesta: 18 -117976.8238 -117976.7909 -117976.8905 0.0023 -5.0340
Dipole moment in unit cell = -0.0000 0.0000 -7.0687 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 19 -117976.8237 -117976.7954 -117976.8948 0.0026 -5.0331
Dipole moment in unit cell = -0.0000 0.0000 -7.0175 D
Electric field for dipole correction = 0.000000 -0.000000 0.001940 Ry/Bohr/e
siesta: 20 -117976.8238 -117976.7925 -117976.8919 0.0022 -5.0391
Dipole moment in unit cell = -0.0000 0.0000 -7.0427 D
Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e
siesta: 21 -117976.8237 -117976.7854 -117976.8850 0.0022 -5.0361
Dipole moment in unit cell = -0.0000 0.0000 -7.0082 D
Electric field for dipole correction = 0.000000 -0.000000 0.001937 Ry/Bohr/e
siesta: 22 -117976.8238 -117976.7872 -117976.8867 0.0015 -5.0400
Dipole moment in unit cell = -0.0000 0.0000 -7.0248 D
Electric field for dipole correction = 0.000000 -0.000000 0.001942 Ry/Bohr/e
siesta: 23 -117976.8236 -117976.7864 -117976.8861 0.0020 -5.0373
Dipole moment in unit cell = -0.0000 0.0000 -7.0320 D
Electric field for dipole correction = 0.000000 -0.000000 0.001944 Ry/Bohr/e
siesta: 24 -117976.8237 -117976.7840 -117976.8837 0.0018 -5.0367
Dipole moment in unit cell = -0.0000 0.0000 -7.0053 D
Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e
siesta: 25 -117976.8237 -117976.7930 -117976.8927 0.0014 -5.0399
Dipole moment in unit cell = -0.0000 0.0000 -7.0014 D
Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e
siesta: 26 -117976.8237 -117976.7954 -117976.8952 0.0014 -5.0402
Dipole moment in unit cell = -0.0000 0.0000 -6.9996 D
Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e
siesta: 27 -117976.8237 -117976.8052 -117976.9049 0.0008 -5.0399
Dipole moment in unit cell = -0.0000 0.0000 -6.9979 D
Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e
siesta: 28 -117976.8236 -117976.8097 -117976.9095 0.0010 -5.0396
Dipole moment in unit cell = -0.0000 0.0000 -7.0023 D
Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e
siesta: 29 -117976.8235 -117976.8092 -117976.9090 0.0013 -5.0390
Dipole moment in unit cell = -0.0000 0.0000 -6.9979 D
Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e
siesta: 30 -117976.8236 -117976.8098 -117976.9096 0.0011 -5.0394
Dipole moment in unit cell = -0.0000 0.0000 -7.0019 D
Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e
siesta: 31 -117976.8237 -117976.8126 -117976.9124 0.0006 -5.0388
Dipole moment in unit cell = -0.0000 0.0000 -7.0020 D
Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e
siesta: 32 -117976.8236 -117976.8148 -117976.9146 0.0005 -5.0386
Dipole moment in unit cell = -0.0000 0.0000 -7.0025 D
Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e
siesta: E_KS(eV) = -117976.8169
siesta: Atomic forces (eV/Ang):
1 -0.026408 0.148206 0.134570
2 -0.042841 -0.028639 0.109960
3 0.005342 0.044105 0.113818
4 0.372355 -0.020743 0.302012
5 0.004187 0.007174 0.126230
6 -0.013589 -0.079340 0.115067
7 0.017795 -0.033186 0.086883
8 0.001370 0.070257 0.089586
9 0.094470 0.186886 0.364863
10 0.141463 -0.153543 0.170116
11 -0.005090 0.085191 0.121763
12 -0.281498 -0.158132 0.409978
13 -0.091200 0.134338 0.129006
14 -0.192262 -0.100030 0.094020
15 -0.004147 0.009804 0.240903
16 0.240149 -0.128482 0.149616
17 0.075288 0.126248 0.149737
18 -0.154588 -0.016977 0.123214
19 -0.020748 -0.156887 0.054348
20 0.078218 -0.170357 0.159882
21 -0.015207 -0.095221 0.067300
22 0.086177 0.030277 -0.833403
23 0.031666 -0.019213 0.045078
24 -0.147367 0.074559 0.172423
25 0.004726 -0.000598 0.072105
26 0.021148 0.024869 0.064819
27 0.010994 -0.031333 0.125892
28 -0.034214 0.018983 0.107874
29 -0.017002 -0.019748 0.121578
30 0.003857 0.129428 0.110819
31 0.019703 0.020118 0.051159
32 0.109791 -0.021025 0.161839
33 -0.004496 0.025909 0.058966
34 -0.114569 -0.001689 0.769775
35 -0.009599 -0.003171 0.040020
36 -0.018596 0.043552 0.144476
37 0.006366 0.006103 0.088646
38 0.022885 0.023721 0.055800
39 -0.031496 0.119192 0.009340
40 0.079551 -0.053376 0.099093
41 0.025234 0.067238 0.084872
42 -0.100671 -0.022193 0.091672
43 -0.011551 -0.024005 0.068661
44 -0.014134 -0.121908 0.106198
45 -0.005939 -0.057085 0.069833
46 -0.069910 -0.071943 0.252277
47 0.012683 0.013994 0.079343
48 0.067906 -0.093089 0.273242
49 0.008571 0.019757 -0.003748
50 0.002341 -0.023924 -0.008358
51 0.002804 -0.048517 -0.368997
52 0.018275 -0.024557 -0.021039
53 -0.007260 0.033585 -0.026898
54 -0.018268 -0.032660 -0.008213
55 -0.002636 0.010412 -0.021479
56 -0.009296 -0.002062 0.014467
57 0.001137 0.015986 -0.044784
58 -0.042360 0.043576 -0.428248
59 -0.005078 0.021180 -0.021632
60 0.050507 0.062984 -0.442162
61 -0.011160 -0.003754 0.052283
62 -0.015655 -0.041808 0.007231
63 0.008034 0.001328 0.044168
64 0.019482 -0.034836 -0.015214
65 0.011853 0.000555 0.045019
66 0.005161 -0.032903 0.076216
67 0.002210 -0.016374 -0.084264
68 0.002691 0.025651 -0.102807
69 -0.008383 -0.016560 -0.070914
70 -0.009091 0.024213 -0.083340
71 0.009119 -0.011069 -0.053728
72 0.009470 0.026698 -0.069623
73 0.001372 0.006930 -0.037267
74 -0.000819 0.012993 -0.029015
75 0.001564 0.006614 -0.032126
76 0.003214 0.012645 -0.022936
77 0.001539 0.005834 -0.036704
78 0.002890 0.012593 -0.024071
79 0.002515 0.001259 0.000072
80 -0.000504 -0.005257 0.008182
81 -0.000672 -0.000001 -0.005092
82 0.001857 -0.004278 0.006223
83 0.001212 -0.000807 0.003959
84 0.000330 -0.007452 0.014407
85 0.000808 0.036234 0.090108
86 -0.001264 0.035709 0.084183
87 -0.002613 0.041601 0.096336
88 -0.001687 0.035140 0.087612
89 -0.000217 0.033590 0.096264
90 0.000049 0.033644 0.090658
91 0.000313 -0.019696 -0.095974
92 -0.000820 -0.016222 -0.106488
93 0.001028 -0.018684 -0.101131
94 0.001173 -0.018449 -0.105574
95 -0.002099 -0.019980 -0.104587
96 -0.001024 -0.012162 -0.103283
97 0.000305 0.021608 0.155139
98 0.000716 0.021434 0.158195
99 -0.000278 0.022261 0.155872
100 0.000695 0.022003 0.157927
101 0.000466 0.021142 0.155965
102 0.000297 0.021615 0.157399
103 0.002155 -0.016886 0.015671
104 0.002088 -0.018755 0.016537
105 -0.001146 -0.016643 0.013948
106 -0.000872 -0.018232 0.014393
107 -0.000535 -0.015118 0.015828
108 -0.000100 -0.017564 0.017521
109 -0.000182 -0.169617 -0.169695
110 0.000791 -0.169870 -0.170977
111 0.000063 -0.168820 -0.169726
112 -0.000270 -0.169125 -0.171002
113 -0.000945 -0.168018 -0.170781
114 -0.001469 -0.169873 -0.170879
115 -0.000688 0.069507 -0.203049
116 -0.001197 0.070657 -0.203220
117 -0.000432 0.069484 -0.201994
118 -0.000696 0.068403 -0.203993
119 0.000770 0.066861 -0.203663
120 0.000028 0.070279 -0.202866
121 -0.000113 0.066694 -0.342069
122 -0.000392 0.066615 -0.339381
123 0.000027 0.067639 -0.336542
124 0.000413 0.067552 -0.336110
125 -0.000038 0.066203 -0.349900
126 0.000212 0.065105 -0.350630
127 -0.000012 -0.030113 -0.205145
128 -0.000039 -0.030564 -0.207519
129 0.000033 -0.030944 -0.210082
130 0.000016 -0.030999 -0.209717
131 -0.000001 -0.028960 -0.196833
132 -0.000024 -0.028993 -0.195906
133 -0.219055 -0.103689 -0.497167
----------------------------------------
Tot -0.082595 -0.580779 -1.041490
----------------------------------------
Max 0.833403
Res 0.122083 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.833403 constrained
Stress-tensor-Voigt (kbar): -22.40 -21.66 -14.70 0.03 -0.08 0.12
(Free)E + p*V (eV/cell) -117912.0999
Target enthalpy (eV/cell) -117976.9166
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.749 1.850 -0.028 1.641 1.896 1.658 -0.077 -0.141 -0.078
0.006 0.006 0.004 0.006 0.007
2 6.753 1.847 -0.028 1.646 1.905 1.646 -0.078 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.741 1.847 -0.026 1.639 1.908 1.631 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.722 1.865 -0.032 1.662 1.806 1.666 -0.078 -0.118 -0.077
0.006 0.006 0.004 0.005 0.006
5 6.738 1.848 -0.026 1.628 1.913 1.633 -0.075 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.751 1.848 -0.028 1.624 1.897 1.672 -0.076 -0.138 -0.078
0.007 0.006 0.004 0.006 0.006
7 6.744 1.845 -0.026 1.624 1.911 1.651 -0.075 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.748 1.846 -0.027 1.627 1.908 1.652 -0.076 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.730 1.864 -0.033 1.648 1.816 1.681 -0.075 -0.120 -0.081
0.006 0.005 0.004 0.006 0.007
10 6.753 1.850 -0.028 1.656 1.898 1.645 -0.080 -0.141 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.741 1.848 -0.026 1.648 1.905 1.624 -0.077 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
12 6.779 1.850 -0.037 1.743 1.742 1.744 -0.096 -0.097 -0.099
0.007 0.005 0.007 0.005 0.006
25 6.812 1.859 -0.043 1.758 1.765 1.753 -0.103 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.758 1.764 1.755 -0.103 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.812 1.858 -0.043 1.761 1.764 1.750 -0.104 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
28 6.816 1.858 -0.043 1.758 1.769 1.755 -0.103 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
29 6.817 1.859 -0.043 1.763 1.768 1.752 -0.104 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.820 1.858 -0.044 1.764 1.762 1.762 -0.104 -0.109 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.810 1.859 -0.043 1.756 1.764 1.752 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.818 1.858 -0.043 1.763 1.760 1.761 -0.104 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
33 6.809 1.859 -0.042 1.756 1.763 1.752 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.830 1.859 -0.046 1.769 1.767 1.766 -0.107 -0.109 -0.106
0.007 0.008 0.005 0.008 0.007
35 6.809 1.859 -0.043 1.756 1.763 1.753 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.810 1.858 -0.042 1.754 1.764 1.754 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.767 1.757 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.823 1.854 -0.042 1.769 1.755 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.831 1.855 -0.043 1.773 1.762 1.768 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.757 1.766 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.824 1.854 -0.042 1.768 1.759 1.767 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.824 1.854 -0.042 1.769 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.826 1.856 -0.043 1.766 1.762 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.042 1.766 1.760 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.770 1.765 1.772 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.825 1.855 -0.043 1.766 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.770 1.767 1.772 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.122 0.306 0.258 1.952 1.974 1.960 1.975 1.946 0.011
0.010 0.011 0.010 0.011 0.231 0.234 0.232
14 11.121 0.300 0.261 1.955 1.974 1.958 1.974 1.946 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.234
15 11.135 0.316 0.252 1.955 1.975 1.963 1.976 1.951 0.010
0.009 0.011 0.009 0.010 0.235 0.234 0.230
16 11.134 0.310 0.255 1.954 1.975 1.962 1.974 1.953 0.010
0.009 0.011 0.009 0.011 0.230 0.235 0.235
17 11.138 0.314 0.254 1.955 1.974 1.962 1.976 1.954 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.231
18 11.150 0.321 0.252 1.962 1.978 1.965 1.973 1.964 0.009
0.007 0.009 0.008 0.009 0.217 0.235 0.241
19 11.120 0.301 0.261 1.949 1.974 1.960 1.973 1.949 0.011
0.010 0.011 0.010 0.012 0.232 0.235 0.232
20 11.155 0.326 0.249 1.967 1.976 1.966 1.975 1.961 0.009
0.008 0.009 0.008 0.009 0.231 0.236 0.225
21 11.122 0.303 0.260 1.949 1.974 1.960 1.973 1.951 0.011
0.009 0.011 0.010 0.011 0.232 0.235 0.232
22 11.194 0.278 0.311 1.973 1.972 1.961 1.975 1.971 0.007
0.008 0.007 0.006 0.007 0.244 0.245 0.227
23 11.113 0.297 0.263 1.949 1.974 1.959 1.973 1.946 0.012
0.010 0.012 0.010 0.012 0.230 0.235 0.231
24 11.145 0.323 0.249 1.960 1.975 1.964 1.976 1.950 0.010
0.009 0.010 0.008 0.010 0.232 0.235 0.234
37 11.162 0.326 0.243 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.233
38 11.160 0.322 0.246 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.232
39 11.149 0.295 0.261 1.972 1.979 1.970 1.979 1.971 0.006
0.005 0.006 0.005 0.007 0.230 0.230 0.234
40 11.161 0.324 0.244 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
41 11.159 0.322 0.245 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.230 0.226 0.233
42 11.161 0.323 0.245 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
43 11.160 0.323 0.244 1.973 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.234
44 11.164 0.326 0.243 1.974 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.225 0.234
45 11.160 0.323 0.245 1.972 1.978 1.971 1.978 1.973 0.006
0.006 0.007 0.006 0.006 0.231 0.224 0.234
46 11.139 0.285 0.263 1.973 1.978 1.970 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.233
47 11.161 0.326 0.243 1.973 1.978 1.971 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.234
48 11.151 0.297 0.259 1.973 1.978 1.970 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.233
61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.167 0.320 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.232
63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.166 0.319 0.245 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.232
65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.157 0.313 0.247 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.225 0.232
67 11.171 0.336 0.235 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
68 11.171 0.337 0.235 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
69 11.172 0.338 0.234 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
70 11.171 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
71 11.170 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.381 1.488 0.010 0.140 0.289 0.157 0.022 0.052 0.030
0.024 0.043 0.050 0.047 0.031
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0367
* Maximum dynamic memory allocated = 1252 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
0.48337709 0.42199575 0.37436240 1 1 O
0.48541708 0.92126030 0.37383672 1 2 O
0.98417444 0.17073866 0.37358452 1 3 O
0.99272397 0.66917432 0.37747770 1 4 O
0.65158642 0.17069996 0.37362745 1 5 O
0.65329365 0.67184831 0.37490037 1 6 O
0.81842232 0.42110094 0.37322717 1 7 O
0.81837780 0.92168854 0.37315179 1 8 O
0.15340808 0.42434328 0.37717952 1 9 O
0.14965019 0.92045977 0.37465069 1 10 O
0.31759592 0.16983982 0.37376718 1 11 O
0.31381892 0.66919301 0.37803452 1 12 O
0.65084779 0.33804085 0.36457108 2 13 Zn
0.65162793 0.83781406 0.36415493 2 14 Zn
0.98538654 0.33765783 0.36508427 2 15 Zn
0.98434170 0.83623467 0.36427035 2 16 Zn
0.31751474 0.33691322 0.36422641 2 17 Zn
0.31712101 0.84085565 0.36427760 2 18 Zn
0.48468007 0.08772126 0.36403181 2 19 Zn
0.48943490 0.58822138 0.36403659 2 20 Zn
0.15071264 0.08727081 0.36415893 2 21 Zn
0.14056760 0.57968012 0.35838019 2 22 Zn
0.81784124 0.08793343 0.36404507 2 23 Zn
0.81923594 0.58893799 0.36471961 2 24 Zn
0.65069360 0.32942634 0.32159375 1 25 O
0.65084222 0.82844884 0.32151032 1 26 O
0.98558514 0.33011964 0.32204287 1 27 O
0.98479608 0.82819315 0.32176461 1 28 O
0.31737686 0.32967527 0.32166473 1 29 O
0.31753099 0.82740324 0.32221014 1 30 O
0.48413312 0.08066289 0.32101829 1 31 O
0.48378145 0.58168257 0.32159469 1 32 O
0.15140316 0.08041830 0.32120697 1 33 O
0.15112106 0.58093267 0.31741223 1 34 O
0.81765887 0.08081035 0.32108690 1 35 O
0.81848199 0.58138976 0.32163522 1 36 O
0.81788839 0.41265392 0.30922756 2 37 Zn
0.81789764 0.91268358 0.30918282 2 38 Zn
0.15104128 0.41013334 0.30785142 2 39 Zn
0.15141756 0.91239337 0.30903094 2 40 Zn
0.48442377 0.41294041 0.30904903 2 41 Zn
0.48385552 0.91253927 0.30914195 2 42 Zn
0.65094919 0.16299361 0.30772351 2 43 Zn
0.65152906 0.66227518 0.30767290 2 44 Zn
0.31771576 0.16304751 0.30772109 2 45 Zn
0.32158986 0.66452622 0.30671886 2 46 Zn
0.98449733 0.16330000 0.30795842 2 47 Zn
0.98096695 0.66436705 0.30687928 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.23227812 0.62624211 0.40995039 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 12
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -8.3511 D
Electric field for dipole correction = 0.000000 -0.000000 0.002308 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.7590 -117975.8836 -117975.9833 0.7859 -5.1421
Dipole moment in unit cell = 0.0000 -0.0000 22.2019 D
Electric field for dipole correction = -0.000000 0.000000 -0.006137 Ry/Bohr/e
siesta: 2 -118074.4471 -117969.3939 -117969.4475 1.7840 -1.6315
Dipole moment in unit cell = -0.0000 0.0000 -7.2091 D
Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e
siesta: 3 -117977.1625 -117975.9145 -117976.0717 0.3743 -5.1090
Dipole moment in unit cell = -0.0000 0.0000 -6.3521 D
Electric field for dipole correction = 0.000000 -0.000000 0.001756 Ry/Bohr/e
siesta: 4 -117977.2059 -117975.9233 -117976.0017 0.3460 -5.0857
Dipole moment in unit cell = -0.0000 0.0000 -6.8672 D
Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e
siesta: 5 -117977.0724 -117975.9314 -117976.0373 0.0936 -5.0949
Dipole moment in unit cell = -0.0000 0.0000 -7.0163 D
Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e
siesta: 6 -117977.0723 -117975.9416 -117976.0514 0.0702 -5.0925
Dipole moment in unit cell = -0.0000 0.0000 -7.2447 D
Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e
siesta: 7 -117977.0652 -117976.0039 -117976.1048 0.1484 -5.0605
Dipole moment in unit cell = -0.0000 0.0000 -7.2092 D
Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e
siesta: 8 -117977.0413 -117976.0412 -117976.1328 0.0522 -5.0406
Dipole moment in unit cell = -0.0000 0.0000 -7.1808 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 9 -117977.0382 -117976.0550 -117976.1566 0.0466 -5.0426
Dipole moment in unit cell = -0.0000 0.0000 -7.3195 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 10 -117977.0307 -117976.1859 -117976.2883 0.0508 -5.0059
Dipole moment in unit cell = -0.0000 0.0000 -7.4494 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 11 -117977.0370 -117976.2638 -117976.3657 0.0597 -4.9969
Dipole moment in unit cell = -0.0000 0.0000 -7.4352 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 12 -117977.0340 -117976.4263 -117976.5208 0.0620 -4.9755
Dipole moment in unit cell = -0.0000 0.0000 -7.3747 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 13 -117977.0332 -117976.4921 -117976.5940 0.1051 -4.9771
Dipole moment in unit cell = -0.0000 0.0000 -7.2986 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 14 -117977.0287 -117976.5713 -117976.6751 0.0328 -5.0010
Dipole moment in unit cell = -0.0000 0.0000 -7.0679 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 15 -117977.0303 -117976.7281 -117976.8279 0.0147 -5.0378
Dipole moment in unit cell = -0.0000 0.0000 -7.0508 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 16 -117977.0289 -117976.7435 -117976.8413 0.0109 -5.0390
Dipole moment in unit cell = -0.0000 0.0000 -7.0662 D
Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e
siesta: 17 -117977.0278 -117976.8280 -117976.9263 0.0131 -5.0383
Dipole moment in unit cell = -0.0000 0.0000 -7.0720 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 18 -117977.0276 -117976.8374 -117976.9357 0.0110 -5.0379
Dipole moment in unit cell = -0.0000 0.0000 -7.0739 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 19 -117977.0260 -117976.8930 -117976.9912 0.0146 -5.0373
Dipole moment in unit cell = -0.0000 0.0000 -7.0713 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 20 -117977.0261 -117976.9327 -117977.0311 0.0070 -5.0374
Dipole moment in unit cell = -0.0000 0.0000 -7.1060 D
Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e
siesta: 21 -117977.0253 -117976.9790 -117977.0769 0.0085 -5.0312
Dipole moment in unit cell = -0.0000 0.0000 -7.1002 D
Electric field for dipole correction = 0.000000 -0.000000 0.001962 Ry/Bohr/e
siesta: 22 -117977.0251 -117976.9820 -117977.0802 0.0076 -5.0326
Dipole moment in unit cell = -0.0000 0.0000 -7.0669 D
Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e
siesta: 23 -117977.0245 -117976.9852 -117977.0835 0.0036 -5.0417
Dipole moment in unit cell = -0.0000 0.0000 -7.0830 D
Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e
siesta: 24 -117977.0244 -117976.9871 -117977.0857 0.0034 -5.0397
Dipole moment in unit cell = -0.0000 0.0000 -7.0708 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 25 -117977.0244 -117977.0012 -117977.0998 0.0026 -5.0423
Dipole moment in unit cell = -0.0000 0.0000 -7.0711 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 26 -117977.0244 -117977.0014 -117977.1001 0.0014 -5.0423
Dipole moment in unit cell = -0.0000 0.0000 -7.0665 D
Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e
siesta: 27 -117977.0245 -117977.0035 -117977.1021 0.0014 -5.0430
Dipole moment in unit cell = -0.0000 0.0000 -7.0662 D
Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e
siesta: 28 -117977.0245 -117977.0023 -117977.1009 0.0016 -5.0431
Dipole moment in unit cell = -0.0000 0.0000 -7.0714 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 29 -117977.0245 -117977.0052 -117977.1039 0.0010 -5.0425
Dipole moment in unit cell = -0.0000 0.0000 -7.0700 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 30 -117977.0244 -117977.0086 -117977.1071 0.0011 -5.0427
Dipole moment in unit cell = -0.0000 0.0000 -7.0607 D
Electric field for dipole correction = 0.000000 -0.000000 0.001952 Ry/Bohr/e
siesta: 31 -117977.0244 -117977.0119 -117977.1104 0.0009 -5.0440
Dipole moment in unit cell = -0.0000 0.0000 -7.0592 D
Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e
siesta: 32 -117977.0244 -117977.0162 -117977.1148 0.0008 -5.0441
Dipole moment in unit cell = -0.0000 0.0000 -7.0566 D
Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e
siesta: 33 -117977.0245 -117977.0255 -117977.1241 0.0006 -5.0443
Dipole moment in unit cell = -0.0000 0.0000 -7.0563 D
Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e
siesta: 34 -117977.0245 -117977.0253 -117977.1239 0.0004 -5.0444
Dipole moment in unit cell = -0.0000 0.0000 -7.0550 D
Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e
siesta: E_KS(eV) = -117977.0270
siesta: Atomic forces (eV/Ang):
1 -0.034165 -0.036363 0.021142
2 -0.084784 -0.120975 0.013613
3 0.069334 -0.036510 0.082713
4 0.491197 -0.140195 0.037220
5 -0.061491 0.046711 0.043286
6 -0.108253 0.002740 0.003323
7 -0.038530 0.044747 0.099498
8 -0.009247 -0.165320 0.023340
9 0.110374 0.424512 0.103144
10 0.062661 -0.027492 0.027701
11 0.003447 0.069586 0.020733
12 -0.329717 -0.294664 0.353810
13 -0.085348 -0.052277 0.267409
14 -0.037180 -0.041252 0.176745
15 0.099584 0.045224 0.389719
16 0.049030 -0.011151 0.308976
17 0.008702 0.100485 0.273794
18 0.110661 0.049687 0.071145
19 -0.007854 0.002359 0.108860
20 0.202487 -0.171068 -0.033987
21 0.017138 -0.069834 0.149642
22 -0.210830 -0.064388 -0.209779
23 -0.004715 0.026296 0.070384
24 0.058697 0.010498 0.458302
25 0.003106 -0.005488 0.047751
26 -0.008042 -0.000432 0.029463
27 0.056670 0.027381 0.069403
28 0.020904 -0.022713 0.087086
29 -0.074031 0.056850 0.073608
30 -0.016375 -0.031298 0.056813
31 0.014052 0.009314 0.058014
32 -0.051794 0.032039 0.152645
33 -0.018892 -0.011392 0.052234
34 0.105651 0.057786 0.679739
35 0.006969 0.024079 0.026134
36 0.037188 0.030569 0.129882
37 0.015393 -0.001593 0.112233
38 -0.025152 0.008232 0.052804
39 0.007233 -0.044189 0.118019
40 -0.048361 0.051700 0.110840
41 -0.002794 -0.050442 0.118211
42 0.068068 0.013311 0.073973
43 0.002944 0.016701 0.062302
44 -0.005822 0.052676 0.089720
45 -0.001307 -0.012924 0.078327
46 -0.059404 -0.078604 0.341041
47 -0.005119 0.001276 0.117871
48 -0.049154 -0.014912 0.282456
49 0.021521 0.027882 0.081105
50 0.011158 -0.032656 0.038449
51 0.004490 -0.044623 -0.536658
52 0.021793 -0.038113 0.037269
53 -0.020715 0.042555 0.024005
54 -0.031545 -0.043826 0.050237
55 -0.004334 0.015094 0.027680
56 -0.008673 -0.015623 0.088744
57 0.009240 0.031488 0.021845
58 -0.045081 0.042348 -0.437369
59 -0.011821 0.033210 0.033777
60 0.050056 0.059587 -0.395002
61 -0.014816 -0.005357 0.049845
62 -0.026640 -0.043136 -0.017933
63 0.013342 0.001594 0.038875
64 0.034745 -0.036343 -0.041195
65 0.010133 0.001171 0.038089
66 0.001940 -0.009914 0.051192
67 0.029099 -0.037717 -0.113645
68 0.006847 0.041408 -0.129510
69 -0.037321 -0.037372 -0.104102
70 -0.015898 0.036915 -0.099876
71 0.011261 -0.021869 -0.062071
72 0.011958 0.031140 -0.068465
73 0.002447 0.006940 -0.034390
74 0.001426 0.012592 -0.021981
75 0.000225 0.006040 -0.028308
76 0.000086 0.012564 -0.014359
77 0.001757 0.005035 -0.031010
78 0.003763 0.010087 -0.006120
79 -0.000847 0.004627 0.012064
80 -0.001918 -0.008621 0.015658
81 0.003146 0.003505 0.006142
82 0.003854 -0.006914 0.012411
83 0.000723 0.001424 0.009715
84 -0.000367 -0.008806 0.019026
85 -0.000483 0.034024 0.087360
86 -0.004355 0.038102 0.078470
87 -0.001775 0.039217 0.093397
88 0.000899 0.037334 0.080719
89 0.000250 0.032680 0.094531
90 0.000484 0.034942 0.087573
91 0.000025 -0.021758 -0.104468
92 -0.001331 -0.015327 -0.109854
93 -0.000832 -0.018701 -0.104882
94 0.000560 -0.017205 -0.107485
95 0.000020 -0.020345 -0.108859
96 0.000131 -0.011144 -0.105802
97 0.000097 0.022222 0.156630
98 0.000127 0.020821 0.160293
99 0.000104 0.022861 0.157025
100 0.001359 0.021362 0.159941
101 0.000345 0.021437 0.156540
102 0.000180 0.021106 0.158598
103 0.002518 -0.016975 0.017127
104 0.002269 -0.019142 0.017190
105 -0.001617 -0.016710 0.015548
106 -0.001133 -0.018587 0.015179
107 -0.000455 -0.014881 0.018160
108 0.000025 -0.017804 0.018511
109 0.000153 -0.169465 -0.169730
110 0.001114 -0.169273 -0.171364
111 -0.000075 -0.168701 -0.169879
112 -0.000291 -0.168366 -0.171920
113 -0.001167 -0.167866 -0.170713
114 -0.001764 -0.169332 -0.171187
115 -0.001053 0.068830 -0.203358
116 -0.001416 0.070828 -0.203415
117 -0.000354 0.068854 -0.201981
118 -0.000646 0.068446 -0.203986
119 0.001057 0.066259 -0.204077
120 0.000189 0.070414 -0.203151
121 -0.000230 0.066766 -0.342031
122 -0.000479 0.066458 -0.339240
123 0.000084 0.067714 -0.336528
124 0.000490 0.067388 -0.335982
125 -0.000001 0.066322 -0.349761
126 0.000212 0.064916 -0.350430
127 -0.000024 -0.030118 -0.205335
128 -0.000050 -0.030558 -0.207720
129 0.000035 -0.030950 -0.210273
130 0.000032 -0.031004 -0.209915
131 0.000005 -0.028950 -0.197020
132 -0.000027 -0.028979 -0.196122
133 -0.535588 -0.265829 -0.785907
----------------------------------------
Tot -0.264226 -0.773068 -0.984144
----------------------------------------
Max 0.785907
Res 0.125942 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.785907 constrained
Stress-tensor-Voigt (kbar): -20.74 -20.25 -13.76 0.19 0.06 0.34
(Free)E + p*V (eV/cell) -117916.7393
Target enthalpy (eV/cell) -117977.1256
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.746 1.852 -0.028 1.638 1.894 1.658 -0.076 -0.141 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.746 1.849 -0.027 1.642 1.900 1.644 -0.077 -0.138 -0.075
0.006 0.006 0.004 0.006 0.006
3 6.737 1.848 -0.026 1.637 1.907 1.628 -0.075 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.697 1.871 -0.031 1.665 1.764 1.662 -0.077 -0.107 -0.077
0.006 0.006 0.005 0.005 0.006
5 6.730 1.850 -0.025 1.626 1.907 1.629 -0.075 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.747 1.850 -0.028 1.622 1.895 1.669 -0.076 -0.138 -0.077
0.007 0.006 0.004 0.006 0.006
7 6.742 1.846 -0.026 1.624 1.910 1.649 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
8 6.738 1.848 -0.026 1.623 1.900 1.650 -0.075 -0.136 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.706 1.871 -0.032 1.644 1.775 1.684 -0.074 -0.110 -0.079
0.005 0.005 0.005 0.006 0.007
10 6.748 1.852 -0.028 1.654 1.893 1.642 -0.079 -0.141 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.733 1.849 -0.026 1.646 1.899 1.621 -0.076 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
12 6.783 1.849 -0.037 1.747 1.733 1.754 -0.096 -0.097 -0.100
0.007 0.005 0.007 0.005 0.006
25 6.809 1.859 -0.043 1.757 1.763 1.752 -0.102 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.809 1.859 -0.043 1.758 1.759 1.754 -0.103 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.806 1.858 -0.042 1.759 1.759 1.748 -0.103 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
28 6.814 1.858 -0.043 1.758 1.765 1.756 -0.103 -0.110 -0.103
0.007 0.008 0.006 0.008 0.007
29 6.812 1.858 -0.043 1.762 1.762 1.751 -0.104 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.818 1.858 -0.043 1.764 1.760 1.761 -0.104 -0.109 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.809 1.859 -0.043 1.757 1.762 1.752 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.815 1.858 -0.043 1.762 1.758 1.760 -0.104 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
33 6.808 1.859 -0.042 1.756 1.761 1.752 -0.101 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.833 1.861 -0.047 1.776 1.756 1.772 -0.109 -0.106 -0.107
0.007 0.009 0.006 0.008 0.007
35 6.808 1.859 -0.043 1.756 1.760 1.753 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.807 1.858 -0.042 1.754 1.761 1.754 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.006
49 6.822 1.854 -0.042 1.767 1.757 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.854 -0.042 1.769 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.836 1.855 -0.044 1.776 1.762 1.771 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.824 1.854 -0.042 1.768 1.758 1.767 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.823 1.854 -0.042 1.769 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.766 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.760 1.767 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.771 1.766 1.773 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.825 1.855 -0.043 1.766 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.771 1.766 1.774 -0.108 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.126 0.313 0.254 1.952 1.974 1.961 1.975 1.947 0.011
0.010 0.011 0.010 0.011 0.231 0.233 0.232
14 11.130 0.309 0.256 1.956 1.973 1.959 1.974 1.948 0.011
0.010 0.011 0.010 0.011 0.232 0.236 0.235
15 11.142 0.326 0.248 1.955 1.975 1.964 1.977 1.951 0.010
0.009 0.011 0.009 0.010 0.235 0.234 0.229
16 11.147 0.324 0.249 1.955 1.975 1.964 1.974 1.955 0.010
0.009 0.011 0.009 0.010 0.231 0.235 0.237
17 11.150 0.327 0.248 1.957 1.973 1.964 1.976 1.955 0.010
0.009 0.011 0.008 0.010 0.237 0.236 0.231
18 11.151 0.322 0.251 1.961 1.978 1.966 1.973 1.965 0.009
0.007 0.009 0.008 0.009 0.217 0.235 0.241
19 11.125 0.307 0.258 1.949 1.973 1.960 1.973 1.950 0.011
0.010 0.012 0.010 0.012 0.233 0.235 0.232
20 11.157 0.329 0.247 1.968 1.976 1.967 1.975 1.961 0.009
0.008 0.009 0.008 0.009 0.231 0.236 0.225
21 11.127 0.310 0.256 1.949 1.974 1.961 1.973 1.952 0.011
0.010 0.011 0.010 0.011 0.232 0.235 0.232
22 11.205 0.305 0.298 1.976 1.972 1.960 1.975 1.975 0.007
0.008 0.007 0.007 0.006 0.245 0.238 0.226
23 11.115 0.299 0.262 1.948 1.973 1.959 1.973 1.947 0.012
0.010 0.012 0.010 0.012 0.231 0.235 0.232
24 11.155 0.337 0.242 1.962 1.975 1.966 1.976 1.951 0.010
0.009 0.010 0.008 0.010 0.231 0.234 0.234
37 11.169 0.338 0.237 1.973 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.234
38 11.163 0.328 0.242 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
39 11.153 0.296 0.260 1.973 1.979 1.969 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.229 0.231 0.235
40 11.166 0.332 0.240 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
41 11.165 0.330 0.241 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.230 0.226 0.234
42 11.165 0.329 0.241 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
43 11.163 0.330 0.241 1.973 1.978 1.970 1.978 1.973 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.233
44 11.169 0.334 0.239 1.975 1.978 1.972 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.225 0.234
45 11.164 0.330 0.240 1.973 1.978 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
46 11.148 0.297 0.257 1.974 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.231 0.227 0.232
47 11.166 0.334 0.238 1.973 1.978 1.971 1.978 1.973 0.006
0.006 0.007 0.006 0.006 0.232 0.224 0.234
48 11.154 0.298 0.259 1.974 1.979 1.970 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.232
61 11.166 0.322 0.242 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.168 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.232
63 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.167 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.232
65 11.167 0.323 0.242 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.155 0.311 0.247 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.224 0.231
67 11.171 0.336 0.235 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
68 11.172 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
69 11.172 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
70 11.171 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
71 11.170 0.338 0.233 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.352 1.431 0.010 0.151 0.280 0.167 0.023 0.055 0.031
0.027 0.042 0.052 0.045 0.036
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1256 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.48320830 0.42343841 0.37531382 1 1 O
0.48490689 0.92124082 0.37462838 1 2 O
0.98409328 0.17115445 0.37414398 1 3 O
0.99730387 0.66815118 0.37938584 1 4 O
0.65185938 0.17081389 0.37418838 1 5 O
0.65387118 0.67159051 0.37588056 1 6 O
0.81889919 0.42110269 0.37375778 1 7 O
0.81887141 0.92224041 0.37367364 1 8 O
0.15412596 0.42629112 0.37925030 1 9 O
0.15019160 0.91985599 0.37573558 1 10 O
0.31750653 0.17013633 0.37435723 1 11 O
0.31349154 0.66942103 0.37864195 1 12 O
0.65050539 0.33894099 0.36495092 2 13 Zn
0.65094335 0.83763495 0.36435753 2 14 Zn
0.98581716 0.33800418 0.36578652 2 15 Zn
0.98553788 0.83508818 0.36462926 2 16 Zn
0.31757023 0.33764998 0.36457953 2 17 Zn
0.31608109 0.83906695 0.36493101 2 18 Zn
0.48461291 0.08712927 0.36420284 2 19 Zn
0.48843507 0.58883437 0.36471709 2 20 Zn
0.15055300 0.08680608 0.36438155 2 21 Zn
0.14198378 0.57912987 0.35723556 2 22 Zn
0.81808174 0.08793134 0.36420133 2 23 Zn
0.81942545 0.58953852 0.36528244 2 24 Zn
0.65058380 0.32958935 0.32191198 1 25 O
0.65087992 0.82839870 0.32175998 1 26 O
0.98595291 0.33025629 0.32256387 1 27 O
0.98474091 0.82805711 0.32215843 1 28 O
0.31730278 0.32974507 0.32205022 1 29 O
0.31751201 0.82784389 0.32272280 1 30 O
0.48414308 0.08055361 0.32122493 1 31 O
0.48458641 0.58154936 0.32207330 1 32 O
0.15145335 0.08027492 0.32147430 1 33 O
0.15003262 0.58063248 0.31706556 1 34 O
0.81763583 0.08073912 0.32128750 1 35 O
0.81854435 0.58163465 0.32216801 1 36 O
0.81803314 0.41268296 0.30935159 2 37 Zn
0.81813040 0.91269789 0.30925685 2 38 Zn
0.15085561 0.40977373 0.30736354 2 39 Zn
0.15195560 0.91195226 0.30908464 2 40 Zn
0.48449776 0.41334004 0.30909404 2 41 Zn
0.48311967 0.91229797 0.30923151 2 42 Zn
0.65085106 0.16295566 0.30780885 2 43 Zn
0.65165398 0.66153353 0.30778830 2 44 Zn
0.31767609 0.16291742 0.30780267 2 45 Zn
0.32278173 0.66488788 0.30669404 2 46 Zn
0.98462189 0.16355733 0.30807343 2 47 Zn
0.98009749 0.66449178 0.30679028 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.22692500 0.62365106 0.40974582 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 13
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -8.4112 D
Electric field for dipole correction = 0.000000 -0.000000 0.002325 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.8774 -117975.9810 -117976.0796 0.7243 -5.1642
Dipole moment in unit cell = 0.0000 -0.0000 19.3645 D
Electric field for dipole correction = -0.000000 0.000000 -0.005352 Ry/Bohr/e
siesta: 2 -118057.0854 -117970.5682 -117970.6264 1.7250 -1.9049
Dipole moment in unit cell = -0.0000 0.0000 -6.7275 D
Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e
siesta: 3 -117977.2108 -117976.0560 -117976.1973 0.0691 -5.1225
Dipole moment in unit cell = -0.0000 0.0000 -7.1435 D
Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e
siesta: 4 -117977.2442 -117976.0588 -117976.1722 0.2827 -5.1114
Dipole moment in unit cell = -0.0000 0.0000 -6.9225 D
Electric field for dipole correction = 0.000000 -0.000000 0.001913 Ry/Bohr/e
siesta: 5 -117977.1940 -117976.0708 -117976.1542 0.0564 -5.1054
Dipole moment in unit cell = -0.0000 0.0000 -6.9536 D
Electric field for dipole correction = 0.000000 -0.000000 0.001922 Ry/Bohr/e
siesta: 6 -117977.1764 -117976.1000 -117976.2043 0.0447 -5.0890
Dipole moment in unit cell = -0.0000 0.0000 -7.0902 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 7 -117977.1620 -117976.1534 -117976.2599 0.0458 -5.0649
Dipole moment in unit cell = -0.0000 0.0000 -7.2177 D
Electric field for dipole correction = 0.000000 -0.000000 0.001995 Ry/Bohr/e
siesta: 8 -117977.1667 -117976.1880 -117976.2908 0.0816 -5.0580
Dipole moment in unit cell = -0.0000 0.0000 -7.3751 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 9 -117977.1641 -117976.3063 -117976.3996 0.1052 -5.0285
Dipole moment in unit cell = -0.0000 0.0000 -7.3660 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 10 -117977.1506 -117976.4462 -117976.5346 0.0490 -5.0102
Dipole moment in unit cell = -0.0000 0.0000 -7.3685 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 11 -117977.1527 -117976.5352 -117976.6285 0.0473 -5.0106
Dipole moment in unit cell = -0.0000 0.0000 -7.3413 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 12 -117977.1497 -117976.6720 -117976.7640 0.0263 -5.0021
Dipole moment in unit cell = -0.0000 0.0000 -7.2452 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: 13 -117977.1471 -117976.7552 -117976.8509 0.0178 -5.0185
Dipole moment in unit cell = -0.0000 0.0000 -7.0478 D
Electric field for dipole correction = 0.000000 -0.000000 0.001948 Ry/Bohr/e
siesta: 14 -117977.1489 -117976.9038 -117976.9999 0.0206 -5.0503
Dipole moment in unit cell = -0.0000 0.0000 -7.0349 D
Electric field for dipole correction = 0.000000 -0.000000 0.001944 Ry/Bohr/e
siesta: 15 -117977.1480 -117976.9125 -117977.0070 0.0146 -5.0515
Dipole moment in unit cell = -0.0000 0.0000 -7.0512 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 16 -117977.1456 -117976.9864 -117977.0814 0.0133 -5.0495
Dipole moment in unit cell = -0.0000 0.0000 -7.0652 D
Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e
siesta: 17 -117977.1451 -117976.9922 -117977.0876 0.0109 -5.0483
Dipole moment in unit cell = -0.0000 0.0000 -7.0570 D
Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e
siesta: 18 -117977.1437 -117977.0473 -117977.1424 0.0058 -5.0481
Dipole moment in unit cell = -0.0000 0.0000 -7.0646 D
Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e
siesta: 19 -117977.1436 -117977.0499 -117977.1456 0.0060 -5.0481
Dipole moment in unit cell = -0.0000 0.0000 -7.0898 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 20 -117977.1426 -117977.1021 -117977.1975 0.0043 -5.0443
Dipole moment in unit cell = -0.0000 0.0000 -7.0868 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: 21 -117977.1423 -117977.1023 -117977.1979 0.0041 -5.0448
Dipole moment in unit cell = -0.0000 0.0000 -7.1005 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 22 -117977.1418 -117977.1058 -117977.2018 0.0032 -5.0443
Dipole moment in unit cell = -0.0000 0.0000 -7.1037 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 23 -117977.1418 -117977.1189 -117977.2151 0.0032 -5.0438
Dipole moment in unit cell = -0.0000 0.0000 -7.1017 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 24 -117977.1418 -117977.1239 -117977.2201 0.0032 -5.0440
Dipole moment in unit cell = -0.0000 0.0000 -7.0873 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: 25 -117977.1419 -117977.1255 -117977.2217 0.0022 -5.0476
Dipole moment in unit cell = -0.0000 0.0000 -7.0853 D
Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e
siesta: 26 -117977.1418 -117977.1276 -117977.2237 0.0021 -5.0481
Dipole moment in unit cell = -0.0000 0.0000 -7.0833 D
Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e
siesta: 27 -117977.1419 -117977.1287 -117977.2249 0.0020 -5.0485
Dipole moment in unit cell = -0.0000 0.0000 -7.0860 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: 28 -117977.1419 -117977.1272 -117977.2234 0.0009 -5.0483
Dipole moment in unit cell = -0.0000 0.0000 -7.0868 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: 29 -117977.1418 -117977.1274 -117977.2235 0.0009 -5.0482
Dipole moment in unit cell = -0.0000 0.0000 -7.0897 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 30 -117977.1418 -117977.1301 -117977.2263 0.0007 -5.0478
Dipole moment in unit cell = -0.0000 0.0000 -7.0897 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 31 -117977.1418 -117977.1304 -117977.2265 0.0007 -5.0478
Dipole moment in unit cell = -0.0000 0.0000 -7.0894 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 32 -117977.1417 -117977.1329 -117977.2290 0.0006 -5.0479
Dipole moment in unit cell = -0.0000 0.0000 -7.0894 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 33 -117977.1417 -117977.1335 -117977.2297 0.0005 -5.0479
Dipole moment in unit cell = -0.0000 0.0000 -7.0886 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: 34 -117977.1418 -117977.1363 -117977.2325 0.0004 -5.0479
Dipole moment in unit cell = -0.0000 0.0000 -7.0874 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: E_KS(eV) = -117977.1386
siesta: Atomic forces (eV/Ang):
1 -0.030249 -0.218952 0.006252
2 -0.118595 -0.207975 -0.127961
3 0.133974 -0.108712 -0.006407
4 0.558164 -0.255031 -0.238114
5 -0.121221 0.086712 -0.097488
6 -0.180230 0.099950 -0.055867
7 -0.084928 0.135214 0.068717
8 -0.012139 -0.387852 -0.068666
9 0.167856 0.770501 -0.204681
10 -0.023266 0.086444 -0.015212
11 0.007873 0.063663 -0.126093
12 -0.363812 -0.415531 0.323103
13 -0.088560 -0.228466 0.382717
14 0.112937 0.016724 0.300129
15 0.188898 0.074626 0.259947
16 -0.124265 0.036642 0.557705
17 -0.017944 0.033624 0.505159
18 0.330206 0.346047 0.231760
19 -0.002892 0.161526 0.197249
20 0.327723 -0.194599 0.120083
21 0.061445 -0.057311 0.296682
22 -0.480551 -0.144005 0.534230
23 -0.049523 0.075164 0.121835
24 0.214796 -0.061383 0.558440
25 0.004135 -0.008338 0.007510
26 -0.037348 -0.022005 -0.017095
27 0.100001 0.079443 0.015150
28 0.076033 -0.065770 0.051023
29 -0.128447 0.133300 0.001896
30 -0.037760 -0.189822 0.027673
31 0.005698 -0.000565 0.060460
32 -0.208563 0.081778 0.109715
33 -0.033622 -0.045512 0.026123
34 0.324013 0.109969 0.489419
35 0.023199 0.051934 0.005651
36 0.091628 0.012888 0.073660
37 0.019274 -0.031974 0.127432
38 -0.072895 -0.022691 0.047625
39 0.028146 -0.224096 0.493851
40 -0.157240 0.147735 0.116805
41 -0.023693 -0.153155 0.147419
42 0.207272 0.052553 0.057114
43 0.023342 0.054728 0.064170
44 -0.003020 0.243246 0.085317
45 0.000710 0.034624 0.096307
46 0.061830 -0.052984 0.410246
47 -0.019922 -0.019745 0.175916
48 -0.204363 0.055963 0.310628
49 0.035672 0.036876 0.165946
50 0.020679 -0.041910 0.086271
51 0.007006 -0.034021 -0.739625
52 0.025190 -0.052924 0.096284
53 -0.035748 0.052316 0.075651
54 -0.045531 -0.055314 0.108687
55 -0.006342 0.019769 0.076908
56 -0.008070 -0.030808 0.163059
57 0.017967 0.047751 0.087676
58 -0.044152 0.038408 -0.443490
59 -0.018881 0.046413 0.089989
60 0.046627 0.053097 -0.341730
61 -0.018716 -0.006485 0.047637
62 -0.039416 -0.044596 -0.043859
63 0.019311 0.001935 0.033334
64 0.052314 -0.038325 -0.068031
65 0.008056 0.002178 0.031242
66 -0.002127 0.013471 0.021729
67 0.057971 -0.061138 -0.144744
68 0.011841 0.060048 -0.156932
69 -0.068401 -0.060730 -0.138371
70 -0.023415 0.051741 -0.117679
71 0.013571 -0.033987 -0.070561
72 0.014246 0.036114 -0.067162
73 0.003682 0.007076 -0.030994
74 0.003821 0.012016 -0.013828
75 -0.001323 0.005608 -0.023964
76 -0.003374 0.012447 -0.004214
77 0.001997 0.004400 -0.024435
78 0.004852 0.007258 0.014542
79 -0.004472 0.008529 0.025643
80 -0.003478 -0.012636 0.024290
81 0.007302 0.007515 0.018817
82 0.006009 -0.009962 0.019452
83 0.000250 0.004153 0.016396
84 -0.001072 -0.010436 0.024266
85 -0.001930 0.031103 0.083949
86 -0.008056 0.041214 0.071772
87 -0.000802 0.036087 0.089705
88 0.003883 0.040207 0.072501
89 0.000720 0.031318 0.092300
90 0.001109 0.036949 0.083823
91 -0.000346 -0.024328 -0.114250
92 -0.001947 -0.014395 -0.113787
93 -0.002916 -0.018700 -0.109464
94 -0.000253 -0.015823 -0.109839
95 0.002426 -0.020862 -0.114003
96 0.001593 -0.009931 -0.108764
97 -0.000154 0.023165 0.158259
98 -0.000502 0.020095 0.162804
99 0.000466 0.023768 0.158366
100 0.002154 0.020586 0.162275
101 0.000232 0.021940 0.157118
102 0.000059 0.020487 0.160043
103 0.002933 -0.017127 0.018804
104 0.002486 -0.019728 0.017838
105 -0.002116 -0.016827 0.017489
106 -0.001506 -0.019131 0.015988
107 -0.000381 -0.014665 0.020973
108 0.000127 -0.018235 0.019648
109 0.000543 -0.169541 -0.169898
110 0.001516 -0.168813 -0.172071
111 -0.000215 -0.168784 -0.170172
112 -0.000354 -0.167673 -0.173209
113 -0.001450 -0.167964 -0.170774
114 -0.002097 -0.168956 -0.171770
115 -0.001509 0.068076 -0.203940
116 -0.001687 0.071363 -0.203750
117 -0.000251 0.068125 -0.202167
118 -0.000584 0.068832 -0.204077
119 0.001416 0.065564 -0.204769
120 0.000382 0.070939 -0.203603
121 -0.000374 0.066947 -0.342021
122 -0.000599 0.066265 -0.339124
123 0.000154 0.067890 -0.336534
124 0.000571 0.067187 -0.335854
125 0.000029 0.066569 -0.349640
126 0.000218 0.064686 -0.350260
127 -0.000037 -0.030072 -0.205278
128 -0.000069 -0.030545 -0.207647
129 0.000040 -0.030909 -0.210220
130 0.000051 -0.031002 -0.209840
131 0.000011 -0.028879 -0.196956
132 -0.000027 -0.028950 -0.196062
133 -0.905500 -0.445731 -1.189450
----------------------------------------
Tot -0.434594 -0.723835 -0.519805
----------------------------------------
Max 1.189450
Res 0.169077 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.189450 constrained
Stress-tensor-Voigt (kbar): -19.17 -18.91 -12.69 0.32 0.17 0.57
(Free)E + p*V (eV/cell) -117921.2501
Target enthalpy (eV/cell) -117977.2348
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.743 1.854 -0.028 1.635 1.891 1.657 -0.075 -0.141 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.739 1.850 -0.027 1.639 1.894 1.642 -0.076 -0.137 -0.075
0.006 0.006 0.004 0.006 0.006
3 6.733 1.849 -0.026 1.636 1.905 1.626 -0.074 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
4 6.670 1.875 -0.030 1.670 1.722 1.654 -0.075 -0.097 -0.075
0.006 0.005 0.005 0.005 0.005
5 6.722 1.852 -0.025 1.624 1.901 1.624 -0.074 -0.135 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.742 1.852 -0.028 1.619 1.893 1.665 -0.076 -0.137 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.741 1.846 -0.026 1.623 1.910 1.647 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.729 1.850 -0.025 1.620 1.892 1.648 -0.073 -0.135 -0.076
0.006 0.006 0.004 0.006 0.006
9 6.678 1.876 -0.031 1.636 1.733 1.686 -0.073 -0.099 -0.077
0.005 0.005 0.005 0.006 0.006
10 6.743 1.855 -0.028 1.652 1.889 1.639 -0.079 -0.140 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.725 1.851 -0.025 1.645 1.892 1.617 -0.075 -0.135 -0.073
0.006 0.006 0.004 0.006 0.006
12 6.784 1.846 -0.037 1.751 1.724 1.763 -0.096 -0.097 -0.101
0.007 0.005 0.007 0.005 0.006
25 6.806 1.859 -0.042 1.756 1.760 1.751 -0.102 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.806 1.859 -0.042 1.758 1.756 1.753 -0.103 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.800 1.858 -0.041 1.758 1.753 1.747 -0.102 -0.108 -0.099
0.007 0.008 0.006 0.008 0.006
28 6.812 1.858 -0.043 1.758 1.761 1.756 -0.102 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
29 6.807 1.858 -0.042 1.762 1.756 1.751 -0.103 -0.108 -0.100
0.007 0.008 0.006 0.008 0.006
30 6.816 1.858 -0.043 1.764 1.758 1.760 -0.103 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
31 6.808 1.859 -0.043 1.757 1.760 1.752 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.812 1.858 -0.043 1.760 1.757 1.758 -0.103 -0.108 -0.101
0.007 0.008 0.006 0.007 0.006
33 6.806 1.859 -0.042 1.756 1.759 1.752 -0.101 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.835 1.863 -0.048 1.783 1.744 1.778 -0.110 -0.102 -0.109
0.007 0.009 0.006 0.008 0.007
35 6.807 1.860 -0.043 1.756 1.758 1.754 -0.101 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.805 1.858 -0.042 1.755 1.757 1.753 -0.102 -0.108 -0.100
0.007 0.008 0.006 0.008 0.006
49 6.821 1.854 -0.042 1.766 1.757 1.765 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.841 1.855 -0.045 1.780 1.762 1.775 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.824 1.854 -0.042 1.768 1.758 1.767 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.762 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.764 1.759 1.767 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.836 1.855 -0.044 1.772 1.766 1.774 -0.108 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.824 1.855 -0.043 1.765 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.837 1.856 -0.045 1.772 1.765 1.775 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.131 0.321 0.250 1.953 1.974 1.962 1.975 1.948 0.011
0.009 0.011 0.010 0.011 0.231 0.233 0.232
14 11.139 0.318 0.252 1.957 1.972 1.960 1.974 1.949 0.011
0.010 0.011 0.010 0.011 0.232 0.236 0.236
15 11.148 0.336 0.243 1.956 1.975 1.965 1.977 1.951 0.010
0.009 0.011 0.009 0.010 0.235 0.234 0.227
16 11.162 0.340 0.242 1.956 1.974 1.965 1.974 1.958 0.010
0.009 0.011 0.009 0.010 0.231 0.235 0.238
17 11.163 0.342 0.241 1.959 1.973 1.965 1.976 1.956 0.010
0.009 0.011 0.008 0.010 0.238 0.236 0.230
18 11.152 0.323 0.249 1.961 1.977 1.967 1.973 1.965 0.008
0.007 0.009 0.008 0.009 0.218 0.235 0.242
19 11.130 0.313 0.255 1.949 1.973 1.961 1.972 1.951 0.011
0.010 0.012 0.010 0.012 0.234 0.235 0.232
20 11.159 0.333 0.245 1.969 1.976 1.968 1.975 1.960 0.008
0.007 0.009 0.008 0.008 0.231 0.236 0.226
21 11.133 0.318 0.252 1.949 1.974 1.962 1.973 1.954 0.011
0.010 0.011 0.010 0.011 0.233 0.235 0.232
22 11.220 0.342 0.281 1.979 1.973 1.957 1.975 1.978 0.006
0.008 0.007 0.007 0.005 0.245 0.232 0.224
23 11.117 0.301 0.262 1.948 1.972 1.959 1.972 1.947 0.012
0.010 0.012 0.010 0.012 0.232 0.235 0.232
24 11.165 0.352 0.235 1.963 1.976 1.967 1.976 1.952 0.010
0.008 0.011 0.008 0.010 0.231 0.233 0.233
37 11.177 0.350 0.230 1.973 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.235
38 11.166 0.335 0.238 1.973 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.231
39 11.156 0.297 0.261 1.974 1.979 1.969 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.228 0.233 0.236
40 11.172 0.341 0.235 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.230
41 11.172 0.339 0.236 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.230 0.226 0.235
42 11.169 0.336 0.237 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
43 11.166 0.336 0.237 1.973 1.978 1.971 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.224 0.233
44 11.174 0.342 0.235 1.975 1.978 1.972 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.225 0.235
45 11.169 0.338 0.236 1.973 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
46 11.158 0.310 0.251 1.975 1.979 1.971 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.231 0.228 0.231
47 11.171 0.343 0.233 1.973 1.978 1.971 1.978 1.974 0.006
0.006 0.007 0.006 0.006 0.232 0.224 0.234
48 11.156 0.299 0.259 1.974 1.979 1.970 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.232
61 11.166 0.323 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.169 0.322 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.232
63 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.169 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.232
65 11.167 0.324 0.241 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.154 0.310 0.248 1.976 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.224 0.231
67 11.171 0.336 0.235 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.229
68 11.173 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
69 11.173 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.229
70 11.172 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.170 0.339 0.232 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 0.339 0.232 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.323 1.368 0.010 0.163 0.271 0.178 0.026 0.057 0.034
0.032 0.042 0.056 0.045 0.042
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1258 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
0.48303952 0.42488107 0.37626524 1 1 O
0.48439671 0.92122133 0.37542003 1 2 O
0.98401212 0.17157024 0.37470344 1 3 O
1.00188377 0.66712805 0.38129398 1 4 O
0.65213233 0.17092782 0.37474932 1 5 O
0.65444871 0.67133271 0.37686075 1 6 O
0.81937606 0.42110444 0.37428839 1 7 O
0.81936503 0.92279229 0.37419549 1 8 O
0.15484384 0.42823895 0.38132107 1 9 O
0.15073301 0.91925220 0.37682047 1 10 O
0.31741713 0.17043283 0.37494728 1 11 O
0.31316415 0.66964905 0.37924938 1 12 O
0.65016298 0.33984113 0.36533076 2 13 Zn
0.65025876 0.83745584 0.36456012 2 14 Zn
0.98624777 0.33835053 0.36648877 2 15 Zn
0.98673405 0.83394168 0.36498817 2 16 Zn
0.31762573 0.33838675 0.36493265 2 17 Zn
0.31504117 0.83727826 0.36558442 2 18 Zn
0.48454574 0.08653728 0.36437387 2 19 Zn
0.48743524 0.58944735 0.36539758 2 20 Zn
0.15039336 0.08634134 0.36460416 2 21 Zn
0.14339996 0.57857962 0.35609093 2 22 Zn
0.81832224 0.08792924 0.36435759 2 23 Zn
0.81961495 0.59013905 0.36584528 2 24 Zn
0.65047400 0.32975237 0.32223022 1 25 O
0.65091763 0.82834857 0.32200963 1 26 O
0.98632068 0.33039294 0.32308486 1 27 O
0.98468575 0.82792107 0.32255225 1 28 O
0.31722870 0.32981486 0.32243572 1 29 O
0.31749303 0.82828455 0.32323546 1 30 O
0.48415304 0.08044434 0.32143156 1 31 O
0.48539137 0.58141615 0.32255190 1 32 O
0.15150354 0.08013155 0.32174162 1 33 O
0.14894419 0.58033230 0.31671889 1 34 O
0.81761279 0.08066789 0.32148809 1 35 O
0.81860670 0.58187953 0.32270079 1 36 O
0.81817789 0.41271200 0.30947562 2 37 Zn
0.81836316 0.91271220 0.30933088 2 38 Zn
0.15066993 0.40941411 0.30687567 2 39 Zn
0.15249364 0.91151115 0.30913835 2 40 Zn
0.48457175 0.41373967 0.30913906 2 41 Zn
0.48238381 0.91205667 0.30932106 2 42 Zn
0.65075293 0.16291771 0.30789420 2 43 Zn
0.65177891 0.66079187 0.30790369 2 44 Zn
0.31763643 0.16278732 0.30788426 2 45 Zn
0.32397359 0.66524954 0.30666922 2 46 Zn
0.98474646 0.16381466 0.30818845 2 47 Zn
0.97922802 0.66461650 0.30670128 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.22157188 0.62106001 0.40954124 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 14
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -8.4315 D
Electric field for dipole correction = 0.000000 -0.000000 0.002330 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.8285 -117976.0215 -117976.1177 0.6529 -5.1753
Dipole moment in unit cell = 0.0000 -0.0000 16.3592 D
Electric field for dipole correction = -0.000000 0.000000 -0.004522 Ry/Bohr/e
siesta: 2 -118043.0078 -117971.6812 -117971.7438 1.6641 -2.2506
Dipole moment in unit cell = -0.0000 0.0000 -6.6113 D
Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e
siesta: 3 -117977.2168 -117976.1191 -117976.2404 0.1127 -5.1235
Dipole moment in unit cell = -0.0000 0.0000 -7.3470 D
Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e
siesta: 4 -117977.2904 -117976.1072 -117976.2242 0.3802 -5.1192
Dipole moment in unit cell = -0.0000 0.0000 -7.0049 D
Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e
siesta: 5 -117977.1950 -117976.1292 -117976.2013 0.1148 -5.1019
Dipole moment in unit cell = -0.0000 0.0000 -6.9977 D
Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e
siesta: 6 -117977.1806 -117976.1483 -117976.2431 0.0613 -5.0939
Dipole moment in unit cell = -0.0000 0.0000 -7.0880 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: 7 -117977.1585 -117976.2152 -117976.3129 0.0464 -5.0691
Dipole moment in unit cell = -0.0000 0.0000 -7.1652 D
Electric field for dipole correction = 0.000000 -0.000000 0.001980 Ry/Bohr/e
siesta: 8 -117977.1613 -117976.2388 -117976.3365 0.0712 -5.0655
Dipole moment in unit cell = -0.0000 0.0000 -7.2682 D
Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e
siesta: 9 -117977.1573 -117976.3262 -117976.4179 0.0902 -5.0486
Dipole moment in unit cell = -0.0000 0.0000 -7.2379 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: 10 -117977.1420 -117976.5062 -117976.5934 0.0349 -5.0241
Dipole moment in unit cell = -0.0000 0.0000 -7.2099 D
Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e
siesta: 11 -117977.1428 -117976.5669 -117976.6606 0.0329 -5.0284
Dipole moment in unit cell = -0.0000 0.0000 -7.1463 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 12 -117977.1453 -117976.7032 -117976.7956 0.0263 -5.0357
Dipole moment in unit cell = -0.0000 0.0000 -7.0703 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 13 -117977.1441 -117976.7827 -117976.8734 0.0184 -5.0469
Dipole moment in unit cell = -0.0000 0.0000 -7.0496 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 14 -117977.1414 -117976.9327 -117977.0245 0.0251 -5.0475
Dipole moment in unit cell = -0.0000 0.0000 -7.0724 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 15 -117977.1416 -117976.9173 -117977.0122 0.0131 -5.0476
Dipole moment in unit cell = -0.0000 0.0000 -7.0511 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 16 -117977.1408 -117977.0093 -117977.1024 0.0059 -5.0523
Dipole moment in unit cell = -0.0000 0.0000 -7.0436 D
Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e
siesta: 17 -117977.1402 -117977.0315 -117977.1240 0.0074 -5.0530
Dipole moment in unit cell = -0.0000 0.0000 -7.0669 D
Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e
siesta: 18 -117977.1394 -117977.0717 -117977.1646 0.0041 -5.0500
Dipole moment in unit cell = -0.0000 0.0000 -7.0952 D
Electric field for dipole correction = 0.000000 -0.000000 0.001961 Ry/Bohr/e
siesta: 19 -117977.1394 -117977.0865 -117977.1791 0.0049 -5.0471
Dipole moment in unit cell = -0.0000 0.0000 -7.1150 D
Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e
siesta: 20 -117977.1385 -117977.1071 -117977.1989 0.0037 -5.0440
Dipole moment in unit cell = -0.0000 0.0000 -7.1104 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 21 -117977.1382 -117977.1091 -117977.2014 0.0036 -5.0447
Dipole moment in unit cell = -0.0000 0.0000 -7.1181 D
Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e
siesta: 22 -117977.1381 -117977.1166 -117977.2092 0.0031 -5.0445
Dipole moment in unit cell = -0.0000 0.0000 -7.1195 D
Electric field for dipole correction = 0.000000 -0.000000 0.001968 Ry/Bohr/e
siesta: 23 -117977.1381 -117977.1174 -117977.2099 0.0026 -5.0444
Dipole moment in unit cell = -0.0000 0.0000 -7.1170 D
Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e
siesta: 24 -117977.1381 -117977.1177 -117977.2103 0.0024 -5.0449
Dipole moment in unit cell = -0.0000 0.0000 -7.1110 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 25 -117977.1381 -117977.1233 -117977.2159 0.0023 -5.0458
Dipole moment in unit cell = -0.0000 0.0000 -7.1005 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 26 -117977.1382 -117977.1278 -117977.2203 0.0015 -5.0486
Dipole moment in unit cell = -0.0000 0.0000 -7.1031 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 27 -117977.1382 -117977.1267 -117977.2193 0.0013 -5.0485
Dipole moment in unit cell = -0.0000 0.0000 -7.1058 D
Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e
siesta: 28 -117977.1381 -117977.1278 -117977.2204 0.0011 -5.0483
Dipole moment in unit cell = -0.0000 0.0000 -7.1096 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 29 -117977.1381 -117977.1330 -117977.2256 0.0010 -5.0477
Dipole moment in unit cell = -0.0000 0.0000 -7.1088 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 30 -117977.1381 -117977.1344 -117977.2269 0.0010 -5.0478
Dipole moment in unit cell = -0.0000 0.0000 -7.1088 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 31 -117977.1381 -117977.1345 -117977.2271 0.0008 -5.0478
Dipole moment in unit cell = -0.0000 0.0000 -7.1098 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 32 -117977.1380 -117977.1353 -117977.2279 0.0007 -5.0477
Dipole moment in unit cell = -0.0000 0.0000 -7.1098 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 33 -117977.1380 -117977.1353 -117977.2279 0.0006 -5.0477
Dipole moment in unit cell = -0.0000 0.0000 -7.1087 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 34 -117977.1380 -117977.1331 -117977.2257 0.0004 -5.0478
Dipole moment in unit cell = -0.0000 0.0000 -7.1089 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: E_KS(eV) = -117977.1329
siesta: Atomic forces (eV/Ang):
1 -0.043992 -0.367344 -0.105025
2 -0.139810 -0.285835 -0.174822
3 0.198588 -0.177815 -0.066908
4 0.856169 -0.359662 -0.526284
5 -0.179380 0.123293 -0.202273
6 -0.251228 0.196719 -0.197919
7 -0.127812 0.234281 -0.002989
8 -0.012453 -0.594026 -0.202980
9 0.269486 1.086571 -0.523894
10 -0.108357 0.192682 -0.174727
11 0.008954 0.064851 -0.205315
12 -0.397736 -0.550546 0.412031
13 -0.089340 -0.331259 0.372161
14 0.247296 0.048630 0.447051
15 0.243221 0.082753 0.302007
16 -0.247544 -0.008231 0.778209
17 -0.029197 -0.051875 0.711226
18 0.475368 0.819530 0.105218
19 -0.001303 0.285455 0.321537
20 0.465951 -0.169664 0.095521
21 0.090129 -0.047664 0.465707
22 -0.653890 -0.169164 1.443886
23 -0.093319 0.120345 0.195019
24 0.280379 -0.157749 0.484627
25 0.004629 -0.011387 -0.033843
26 -0.063916 -0.041025 -0.069591
27 0.146147 0.133593 -0.012237
28 0.129633 -0.111183 0.029471
29 -0.179512 0.204815 -0.065469
30 -0.059576 -0.352661 0.014140
31 -0.002062 -0.008922 0.050199
32 -0.367855 0.121682 0.075963
33 -0.045695 -0.079350 -0.013336
34 0.519621 0.152191 0.186726
35 0.040072 0.078759 -0.023657
36 0.137997 -0.007012 0.044702
37 0.023127 -0.048800 0.152228
38 -0.117198 -0.040634 0.047997
39 0.049839 -0.398944 0.965570
40 -0.264485 0.247158 0.119226
41 -0.041280 -0.233598 0.181493
42 0.343607 0.105131 0.032399
43 0.039616 0.086716 0.081309
44 0.010245 0.414943 0.097548
45 0.002966 0.075735 0.129925
46 0.173421 -0.000451 0.473570
47 -0.036446 -0.033685 0.227014
48 -0.392091 0.144047 0.336546
49 0.050174 0.046262 0.247661
50 0.031136 -0.051885 0.133025
51 0.010385 -0.019282 -0.985246
52 0.028509 -0.068651 0.154139
53 -0.051255 0.062472 0.125512
54 -0.060190 -0.067346 0.165150
55 -0.008251 0.024807 0.123686
56 -0.007657 -0.047012 0.235456
57 0.026999 0.064711 0.150397
58 -0.041855 0.033717 -0.448654
59 -0.026420 0.060478 0.144234
60 0.042657 0.045684 -0.286276
61 -0.022776 -0.007128 0.046124
62 -0.053207 -0.046568 -0.069446
63 0.025786 0.002191 0.028459
64 0.071108 -0.040939 -0.094705
65 0.005728 0.003616 0.024991
66 -0.006397 0.036276 -0.009206
67 0.089556 -0.086329 -0.178299
68 0.017273 0.080749 -0.184146
69 -0.102391 -0.086250 -0.174920
70 -0.031038 0.068387 -0.135954
71 0.015911 -0.047039 -0.078501
72 0.016171 0.042123 -0.065676
73 0.005018 0.007201 -0.027884
74 0.006642 0.011401 -0.005264
75 -0.003033 0.005342 -0.019965
76 -0.007161 0.012238 0.006494
77 0.002292 0.003823 -0.017952
78 0.005998 0.004377 0.036758
79 -0.008352 0.012970 0.039666
80 -0.005239 -0.017130 0.033186
81 0.011748 0.012114 0.031894
82 0.008302 -0.013448 0.026826
83 -0.000249 0.007336 0.023098
84 -0.001708 -0.012321 0.029303
85 -0.003469 0.027641 0.080538
86 -0.012213 0.044861 0.064287
87 0.000291 0.032405 0.085900
88 0.007275 0.043662 0.063490
89 0.001130 0.029585 0.090203
90 0.001820 0.039496 0.079846
91 -0.000727 -0.027433 -0.124752
92 -0.002553 -0.013301 -0.117891
93 -0.005197 -0.018818 -0.114369
94 -0.001271 -0.014277 -0.112259
95 0.005026 -0.021568 -0.119483
96 0.003247 -0.008502 -0.111695
97 -0.000460 0.024193 0.159918
98 -0.001229 0.019230 0.165647
99 0.000910 0.024789 0.159780
100 0.002983 0.019692 0.164902
101 0.000110 0.022593 0.157664
102 -0.000099 0.019741 0.161698
103 0.003407 -0.017190 0.020716
104 0.002810 -0.020392 0.018498
105 -0.002711 -0.016819 0.019664
106 -0.001898 -0.019746 0.016826
107 -0.000282 -0.014347 0.024263
108 0.000247 -0.018725 0.020837
109 0.000987 -0.169598 -0.169980
110 0.001973 -0.168300 -0.172922
111 -0.000329 -0.168830 -0.170421
112 -0.000418 -0.166859 -0.174757
113 -0.001783 -0.168057 -0.170767
114 -0.002469 -0.168536 -0.172467
115 -0.002030 0.067118 -0.204597
116 -0.001979 0.072000 -0.204096
117 -0.000140 0.067173 -0.202367
118 -0.000508 0.069305 -0.204125
119 0.001836 0.064648 -0.205532
120 0.000599 0.071576 -0.204080
121 -0.000511 0.067140 -0.342193
122 -0.000719 0.065982 -0.339139
123 0.000271 0.068091 -0.336764
124 0.000723 0.066886 -0.335884
125 0.000074 0.066841 -0.349693
126 0.000231 0.064370 -0.350230
127 -0.000049 -0.029999 -0.205075
128 -0.000089 -0.030515 -0.207426
129 0.000046 -0.030842 -0.210018
130 0.000070 -0.030984 -0.209617
131 0.000016 -0.028777 -0.196743
132 -0.000026 -0.028899 -0.195854
133 -1.313128 -0.640933 -1.706866
----------------------------------------
Tot -0.475003 -0.464886 -0.584464
----------------------------------------
Max 1.706866
Res 0.238559 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.706866 constrained
Stress-tensor-Voigt (kbar): -17.72 -17.61 -11.57 0.41 0.31 0.76
(Free)E + p*V (eV/cell) -117925.4959
Target enthalpy (eV/cell) -117977.2255
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.740 1.856 -0.028 1.633 1.890 1.655 -0.074 -0.140 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.731 1.853 -0.027 1.637 1.887 1.639 -0.075 -0.135 -0.075
0.006 0.006 0.004 0.006 0.006
3 6.730 1.850 -0.026 1.634 1.903 1.623 -0.073 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
4 6.644 1.876 -0.026 1.675 1.682 1.644 -0.074 -0.086 -0.072
0.005 0.005 0.004 0.005 0.005
5 6.714 1.853 -0.024 1.623 1.893 1.620 -0.074 -0.134 -0.072
0.006 0.006 0.004 0.006 0.006
6 6.737 1.855 -0.028 1.616 1.892 1.660 -0.076 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.739 1.846 -0.026 1.623 1.911 1.644 -0.076 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
8 6.720 1.851 -0.025 1.618 1.883 1.645 -0.072 -0.133 -0.077
0.006 0.006 0.004 0.006 0.006
9 6.650 1.878 -0.028 1.626 1.694 1.688 -0.070 -0.090 -0.074
0.005 0.005 0.005 0.005 0.006
10 6.737 1.858 -0.028 1.650 1.886 1.635 -0.079 -0.140 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.717 1.853 -0.025 1.643 1.884 1.614 -0.074 -0.133 -0.073
0.006 0.006 0.004 0.006 0.006
12 6.784 1.844 -0.036 1.754 1.715 1.771 -0.096 -0.096 -0.102
0.008 0.005 0.006 0.006 0.006
25 6.803 1.859 -0.042 1.755 1.757 1.750 -0.102 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
26 6.802 1.859 -0.042 1.757 1.752 1.752 -0.103 -0.108 -0.101
0.007 0.008 0.005 0.008 0.007
27 6.794 1.858 -0.040 1.756 1.747 1.745 -0.101 -0.106 -0.098
0.006 0.008 0.006 0.008 0.006
28 6.809 1.858 -0.043 1.759 1.756 1.757 -0.102 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.802 1.858 -0.041 1.761 1.749 1.751 -0.103 -0.106 -0.100
0.006 0.008 0.006 0.008 0.006
30 6.813 1.858 -0.043 1.763 1.755 1.759 -0.103 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
31 6.808 1.860 -0.043 1.758 1.758 1.753 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.808 1.858 -0.042 1.759 1.754 1.755 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.007 0.006
33 6.805 1.859 -0.042 1.755 1.757 1.751 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.837 1.866 -0.050 1.791 1.731 1.783 -0.112 -0.098 -0.111
0.007 0.009 0.006 0.009 0.007
35 6.806 1.860 -0.043 1.757 1.756 1.754 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.802 1.859 -0.042 1.755 1.752 1.752 -0.102 -0.107 -0.100
0.007 0.008 0.006 0.007 0.006
49 6.821 1.854 -0.042 1.766 1.757 1.765 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.846 1.856 -0.046 1.784 1.761 1.778 -0.111 -0.102 -0.111
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.824 1.854 -0.042 1.768 1.758 1.767 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.822 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.823 1.856 -0.043 1.765 1.759 1.766 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.823 1.856 -0.043 1.765 1.761 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.822 1.855 -0.042 1.764 1.759 1.767 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.838 1.856 -0.045 1.773 1.766 1.774 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.824 1.855 -0.043 1.765 1.762 1.766 -0.104 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.837 1.856 -0.045 1.773 1.764 1.775 -0.108 -0.106 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.136 0.328 0.246 1.953 1.975 1.962 1.975 1.949 0.011
0.009 0.011 0.010 0.011 0.231 0.232 0.232
14 11.148 0.329 0.247 1.958 1.972 1.961 1.973 1.951 0.011
0.009 0.011 0.010 0.011 0.232 0.236 0.237
15 11.155 0.346 0.238 1.956 1.975 1.966 1.977 1.951 0.010
0.009 0.011 0.009 0.010 0.236 0.234 0.226
16 11.177 0.358 0.234 1.957 1.974 1.967 1.974 1.961 0.009
0.008 0.011 0.009 0.009 0.232 0.235 0.239
17 11.177 0.358 0.234 1.961 1.973 1.966 1.975 1.958 0.009
0.009 0.011 0.008 0.009 0.240 0.236 0.229
18 11.153 0.325 0.248 1.961 1.977 1.967 1.973 1.966 0.008
0.007 0.009 0.008 0.009 0.218 0.235 0.242
19 11.135 0.320 0.252 1.950 1.972 1.961 1.972 1.953 0.011
0.010 0.012 0.010 0.011 0.235 0.234 0.232
20 11.162 0.336 0.243 1.969 1.976 1.969 1.975 1.960 0.008
0.007 0.009 0.008 0.008 0.232 0.236 0.226
21 11.139 0.326 0.247 1.950 1.973 1.963 1.973 1.956 0.011
0.010 0.011 0.010 0.011 0.233 0.234 0.231
22 11.237 0.385 0.263 1.981 1.974 1.953 1.976 1.981 0.005
0.009 0.007 0.008 0.005 0.243 0.227 0.221
23 11.119 0.304 0.261 1.947 1.971 1.959 1.972 1.948 0.012
0.011 0.012 0.011 0.012 0.233 0.235 0.232
24 11.176 0.366 0.228 1.965 1.976 1.969 1.976 1.953 0.009
0.008 0.011 0.008 0.009 0.231 0.233 0.232
37 11.184 0.362 0.224 1.974 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.236
38 11.169 0.341 0.234 1.973 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.231
39 11.159 0.298 0.261 1.975 1.979 1.968 1.979 1.973 0.005
0.005 0.006 0.005 0.006 0.228 0.234 0.237
40 11.177 0.349 0.230 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.230
41 11.178 0.348 0.231 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.236
42 11.174 0.343 0.234 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
43 11.169 0.342 0.233 1.974 1.978 1.971 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.231 0.223 0.233
44 11.179 0.350 0.230 1.976 1.978 1.973 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.225 0.235
45 11.173 0.345 0.232 1.973 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.232 0.224 0.234
46 11.168 0.322 0.246 1.976 1.979 1.971 1.979 1.976 0.006
0.005 0.006 0.005 0.005 0.231 0.230 0.231
47 11.177 0.351 0.229 1.973 1.978 1.972 1.978 1.974 0.006
0.006 0.007 0.006 0.006 0.232 0.224 0.234
48 11.158 0.299 0.259 1.975 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.005 0.232 0.232 0.232
61 11.166 0.324 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.171 0.323 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.232
63 11.166 0.323 0.242 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
64 11.170 0.322 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
65 11.167 0.324 0.241 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.152 0.308 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.224 0.231
67 11.171 0.336 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.228
68 11.174 0.339 0.233 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
69 11.173 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.171 0.340 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 0.340 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.294 1.300 0.009 0.176 0.261 0.188 0.030 0.058 0.038
0.038 0.042 0.059 0.045 0.049
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1259 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
0.48312756 0.42412856 0.37576897 1 1 O
0.48466283 0.92123149 0.37500709 1 2 O
0.98405445 0.17135336 0.37441162 1 3 O
0.99949484 0.66766173 0.38029868 1 4 O
0.65198995 0.17086839 0.37445673 1 5 O
0.65414746 0.67146718 0.37634947 1 6 O
0.81912732 0.42110353 0.37401162 1 7 O
0.81910755 0.92250442 0.37392329 1 8 O
0.15446939 0.42722294 0.38024093 1 9 O
0.15045060 0.91956714 0.37625458 1 10 O
0.31746376 0.17027817 0.37463951 1 11 O
0.31333492 0.66953011 0.37893254 1 12 O
0.65034159 0.33937161 0.36513263 2 13 Zn
0.65061585 0.83754927 0.36445445 2 14 Zn
0.98602316 0.33816987 0.36612247 2 15 Zn
0.98611011 0.83453970 0.36480096 2 16 Zn
0.31759678 0.33800245 0.36474846 2 17 Zn
0.31558361 0.83821126 0.36524359 2 18 Zn
0.48458078 0.08684607 0.36428466 2 19 Zn
0.48795676 0.58912761 0.36504263 2 20 Zn
0.15047663 0.08658375 0.36448805 2 21 Zn
0.14266126 0.57886663 0.35668798 2 22 Zn
0.81819679 0.08793034 0.36427608 2 23 Zn
0.81951610 0.58982581 0.36555170 2 24 Zn
0.65053128 0.32966733 0.32206422 1 25 O
0.65089796 0.82837472 0.32187941 1 26 O
0.98612885 0.33032166 0.32281311 1 27 O
0.98471452 0.82799203 0.32234683 1 28 O
0.31726734 0.32977846 0.32223464 1 29 O
0.31750293 0.82805470 0.32296805 1 30 O
0.48414785 0.08050134 0.32132378 1 31 O
0.48497149 0.58148563 0.32230225 1 32 O
0.15147736 0.08020633 0.32160218 1 33 O
0.14951193 0.58048888 0.31689972 1 34 O
0.81762481 0.08070505 0.32138346 1 35 O
0.81857418 0.58175180 0.32242289 1 36 O
0.81810238 0.41269685 0.30941093 2 37 Zn
0.81824175 0.91270474 0.30929226 2 38 Zn
0.15076678 0.40960169 0.30713015 2 39 Zn
0.15221299 0.91174123 0.30911034 2 40 Zn
0.48453315 0.41353121 0.30911558 2 41 Zn
0.48276764 0.91218253 0.30927435 2 42 Zn
0.65080412 0.16293750 0.30784968 2 43 Zn
0.65171375 0.66117873 0.30784350 2 44 Zn
0.31765712 0.16285518 0.30784170 2 45 Zn
0.32335190 0.66506089 0.30668217 2 46 Zn
0.98468148 0.16368043 0.30812846 2 47 Zn
0.97968155 0.66455144 0.30674770 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.22436413 0.62241153 0.40964795 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 15
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.0120 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.5635 -117977.6556 -117977.7482 0.5110 -5.0026
Dipole moment in unit cell = -0.0000 0.0000 -51.8927 D
Electric field for dipole correction = 0.000000 -0.000000 0.014343 Ry/Bohr/e
siesta: 2 -118366.1703 -117965.7049 -117965.8074 4.4936 -4.0929
Dipole moment in unit cell = -0.0000 0.0000 -6.5357 D
Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e
siesta: 3 -117977.3425 -117977.6160 -117977.6824 0.4643 -5.0017
Dipole moment in unit cell = -0.0000 0.0000 -7.0382 D
Electric field for dipole correction = 0.000000 -0.000000 0.001945 Ry/Bohr/e
siesta: 4 -117977.1913 -117977.5614 -117977.6700 0.2562 -5.0027
Dipole moment in unit cell = -0.0000 0.0000 -7.1934 D
Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e
siesta: 5 -117977.1777 -117977.5337 -117977.6419 0.0839 -5.0083
Dipole moment in unit cell = -0.0000 0.0000 -7.0595 D
Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e
siesta: 6 -117977.1727 -117977.5313 -117977.6279 0.1279 -5.0221
Dipole moment in unit cell = -0.0000 0.0000 -6.9998 D
Electric field for dipole correction = 0.000000 -0.000000 0.001935 Ry/Bohr/e
siesta: 7 -117977.1696 -117977.4977 -117977.5978 0.0749 -5.0461
Dipole moment in unit cell = -0.0000 0.0000 -6.9612 D
Electric field for dipole correction = 0.000000 -0.000000 0.001924 Ry/Bohr/e
siesta: 8 -117977.1760 -117977.4332 -117977.5271 0.0805 -5.0713
Dipole moment in unit cell = -0.0000 0.0000 -6.9725 D
Electric field for dipole correction = 0.000000 -0.000000 0.001927 Ry/Bohr/e
siesta: 9 -117977.1671 -117977.3063 -117977.3943 0.0495 -5.0759
Dipole moment in unit cell = -0.0000 0.0000 -6.9395 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 10 -117977.1604 -117977.2795 -117977.3737 0.0453 -5.0712
Dipole moment in unit cell = -0.0000 0.0000 -6.9839 D
Electric field for dipole correction = 0.000000 -0.000000 0.001930 Ry/Bohr/e
siesta: 11 -117977.1672 -117977.1781 -117977.2797 0.0453 -5.0780
Dipole moment in unit cell = -0.0000 0.0000 -6.9740 D
Electric field for dipole correction = 0.000000 -0.000000 0.001928 Ry/Bohr/e
siesta: 12 -117977.1633 -117977.1421 -117977.2362 0.0257 -5.0739
Dipole moment in unit cell = -0.0000 0.0000 -7.0168 D
Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e
siesta: 13 -117977.1608 -117977.0482 -117977.1468 0.0233 -5.0630
Dipole moment in unit cell = -0.0000 0.0000 -7.0308 D
Electric field for dipole correction = 0.000000 -0.000000 0.001943 Ry/Bohr/e
siesta: 14 -117977.1615 -117977.0442 -117977.1424 0.0143 -5.0621
Dipole moment in unit cell = -0.0000 0.0000 -7.1216 D
Electric field for dipole correction = 0.000000 -0.000000 0.001968 Ry/Bohr/e
siesta: 15 -117977.1595 -117977.0337 -117977.1305 0.0064 -5.0482
Dipole moment in unit cell = -0.0000 0.0000 -7.1309 D
Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e
siesta: 16 -117977.1592 -117977.0289 -117977.1237 0.0052 -5.0457
Dipole moment in unit cell = -0.0000 0.0000 -7.1302 D
Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e
siesta: 17 -117977.1589 -117977.0356 -117977.1305 0.0077 -5.0459
Dipole moment in unit cell = -0.0000 0.0000 -7.1243 D
Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e
siesta: 18 -117977.1582 -117977.0366 -117977.1310 0.0064 -5.0460
Dipole moment in unit cell = -0.0000 0.0000 -7.0769 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 19 -117977.1582 -117977.0626 -117977.1575 0.0022 -5.0526
Dipole moment in unit cell = -0.0000 0.0000 -7.0715 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 20 -117977.1585 -117977.0650 -117977.1599 0.0022 -5.0537
Dipole moment in unit cell = -0.0000 0.0000 -7.0767 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 21 -117977.1584 -117977.0661 -117977.1609 0.0022 -5.0531
Dipole moment in unit cell = -0.0000 0.0000 -7.0885 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: 22 -117977.1582 -117977.0813 -117977.1760 0.0018 -5.0510
Dipole moment in unit cell = -0.0000 0.0000 -7.0896 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 23 -117977.1583 -117977.0961 -117977.1907 0.0014 -5.0501
Dipole moment in unit cell = -0.0000 0.0000 -7.0911 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 24 -117977.1581 -117977.1037 -117977.1982 0.0011 -5.0497
Dipole moment in unit cell = -0.0000 0.0000 -7.0901 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 25 -117977.1582 -117977.1088 -117977.2034 0.0011 -5.0499
Dipole moment in unit cell = -0.0000 0.0000 -7.0897 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 26 -117977.1582 -117977.1100 -117977.2045 0.0011 -5.0499
Dipole moment in unit cell = -0.0000 0.0000 -7.0897 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 27 -117977.1581 -117977.1361 -117977.2307 0.0006 -5.0495
Dipole moment in unit cell = -0.0000 0.0000 -7.0908 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 28 -117977.1581 -117977.1381 -117977.2328 0.0006 -5.0493
Dipole moment in unit cell = -0.0000 0.0000 -7.0922 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 29 -117977.1581 -117977.1435 -117977.2382 0.0005 -5.0490
Dipole moment in unit cell = -0.0000 0.0000 -7.0923 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: E_KS(eV) = -117977.1445
siesta: Atomic forces (eV/Ang):
1 -0.038511 -0.288156 -0.020410
2 -0.130001 -0.245721 -0.151237
3 0.165033 -0.141974 -0.043600
4 0.701134 -0.324565 -0.384833
5 -0.147686 0.103324 -0.156331
6 -0.212660 0.145463 -0.140779
7 -0.105061 0.182187 0.034528
8 -0.011261 -0.485998 -0.129600
9 0.239679 0.911639 -0.348451
10 -0.064214 0.133988 -0.102650
11 0.009389 0.064184 -0.174018
12 -0.376477 -0.468788 0.353037
13 -0.093586 -0.284577 0.377234
14 0.177743 0.034827 0.361573
15 0.217611 0.075433 0.214348
16 -0.193113 0.023681 0.671573
17 -0.025089 -0.005842 0.618208
18 0.406690 0.560932 0.194800
19 -0.000403 0.220680 0.255029
20 0.386497 -0.186767 0.155863
21 0.075761 -0.051957 0.368671
22 -0.593480 -0.153475 1.058763
23 -0.066603 0.100956 0.159813
24 0.255656 -0.110996 0.533248
25 0.004387 -0.009150 -0.012926
26 -0.049800 -0.029875 -0.041837
27 0.120472 0.103798 0.001690
28 0.101982 -0.086249 0.039498
29 -0.152546 0.167905 -0.032189
30 -0.048163 -0.267421 0.024439
31 0.001298 -0.004699 0.056706
32 -0.282326 0.101830 0.089925
33 -0.040002 -0.062553 0.009252
34 0.419293 0.130335 0.358377
35 0.031280 0.064047 -0.006916
36 0.114753 0.002933 0.053117
37 0.023271 -0.040665 0.140922
38 -0.091783 -0.030211 0.046969
39 0.040740 -0.301081 0.730247
40 -0.202708 0.190644 0.119943
41 -0.032503 -0.194823 0.165246
42 0.278717 0.078941 0.040257
43 0.030409 0.070541 0.073235
44 0.006226 0.327463 0.085932
45 0.001623 0.054536 0.112325
46 0.109013 -0.026017 0.442746
47 -0.027161 -0.028594 0.200669
48 -0.290795 0.099308 0.323135
49 0.042640 0.041391 0.205342
50 0.025443 -0.046504 0.109196
51 0.008473 -0.026933 -0.850339
52 0.026643 -0.060277 0.124380
53 -0.043198 0.057038 0.099853
54 -0.052206 -0.060727 0.136219
55 -0.007381 0.021902 0.099915
56 -0.007754 -0.038221 0.197921
57 0.022269 0.055477 0.118209
58 -0.042637 0.035850 -0.445211
59 -0.022331 0.052931 0.116533
60 0.044140 0.049289 -0.315237
61 -0.020606 -0.006796 0.046440
62 -0.045988 -0.045415 -0.056400
63 0.022275 0.002078 0.030489
64 0.061326 -0.039448 -0.080966
65 0.007005 0.002834 0.027864
66 -0.004209 0.024410 0.006516
67 0.072787 -0.073066 -0.160963
68 0.014459 0.069714 -0.170258
69 -0.084384 -0.072798 -0.156013
70 -0.027109 0.059435 -0.126800
71 0.014695 -0.040031 -0.074681
72 0.015195 0.038715 -0.066804
73 0.004329 0.007185 -0.028780
74 0.005117 0.011716 -0.009088
75 -0.002094 0.005475 -0.021269
76 -0.005163 0.012404 0.001582
77 0.002130 0.004120 -0.020603
78 0.005443 0.005899 0.025741
79 -0.006299 0.010557 0.032986
80 -0.004294 -0.014730 0.029206
81 0.009348 0.009622 0.025699
82 0.007116 -0.011562 0.023583
83 0.000011 0.005604 0.020289
84 -0.001434 -0.011336 0.027428
85 -0.002651 0.029529 0.081536
86 -0.009978 0.042871 0.067581
87 -0.000306 0.034420 0.087122
88 0.005443 0.041768 0.067518
89 0.000926 0.030558 0.090502
90 0.001445 0.038088 0.081178
91 -0.000523 -0.025714 -0.120038
92 -0.002241 -0.013877 -0.116607
93 -0.003980 -0.018717 -0.112666
94 -0.000711 -0.015090 -0.111870
95 0.003632 -0.021157 -0.117471
96 0.002363 -0.009255 -0.111064
97 -0.000307 0.023679 0.159641
98 -0.000837 0.019756 0.164683
99 0.000666 0.024301 0.159638
100 0.002520 0.020213 0.164080
101 0.000162 0.022290 0.157966
102 -0.000046 0.020169 0.161392
103 0.003156 -0.017168 0.020205
104 0.002625 -0.020034 0.018646
105 -0.002405 -0.016825 0.018987
106 -0.001692 -0.019422 0.016901
107 -0.000332 -0.014522 0.022976
108 0.000213 -0.018455 0.020683
109 0.000752 -0.169490 -0.170379
110 0.001727 -0.168480 -0.172875
111 -0.000273 -0.168731 -0.170723
112 -0.000381 -0.167218 -0.174322
113 -0.001604 -0.167929 -0.171214
114 -0.002274 -0.168670 -0.172498
115 -0.001746 0.067523 -0.204683
116 -0.001822 0.071520 -0.204348
117 -0.000196 0.067575 -0.202698
118 -0.000547 0.068917 -0.204544
119 0.001605 0.065032 -0.205562
120 0.000484 0.071091 -0.204265
121 -0.000427 0.067057 -0.341512
122 -0.000645 0.066194 -0.338533
123 0.000210 0.068017 -0.336021
124 0.000651 0.067095 -0.335270
125 0.000056 0.066728 -0.349060
126 0.000229 0.064588 -0.349654
127 -0.000043 -0.030102 -0.205513
128 -0.000079 -0.030593 -0.207875
129 0.000043 -0.030940 -0.210454
130 0.000061 -0.031056 -0.210067
131 0.000014 -0.028896 -0.197187
132 -0.000027 -0.028989 -0.196298
133 -1.102613 -0.541617 -1.422228
----------------------------------------
Tot -0.433215 -0.628748 -0.438743
----------------------------------------
Max 1.422228
Res 0.201477 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.422228 constrained
Stress-tensor-Voigt (kbar): -18.47 -18.28 -12.12 0.36 0.24 0.66
(Free)E + p*V (eV/cell) -117923.3493
Target enthalpy (eV/cell) -117977.2390
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.742 1.854 -0.028 1.634 1.891 1.656 -0.075 -0.140 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.735 1.851 -0.027 1.638 1.890 1.640 -0.076 -0.136 -0.075
0.006 0.006 0.004 0.006 0.006
3 6.732 1.850 -0.026 1.635 1.904 1.624 -0.074 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
4 6.658 1.876 -0.028 1.673 1.702 1.649 -0.074 -0.091 -0.073
0.005 0.005 0.005 0.005 0.005
5 6.718 1.852 -0.025 1.624 1.897 1.622 -0.074 -0.134 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.740 1.853 -0.028 1.618 1.893 1.663 -0.076 -0.137 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.740 1.846 -0.026 1.623 1.910 1.646 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.725 1.850 -0.025 1.619 1.888 1.647 -0.073 -0.134 -0.076
0.006 0.006 0.004 0.006 0.006
9 6.665 1.877 -0.030 1.632 1.714 1.687 -0.071 -0.094 -0.076
0.005 0.005 0.005 0.006 0.006
10 6.740 1.856 -0.028 1.651 1.888 1.637 -0.079 -0.140 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.721 1.852 -0.025 1.644 1.888 1.616 -0.075 -0.134 -0.073
0.006 0.006 0.004 0.006 0.006
12 6.784 1.845 -0.037 1.752 1.720 1.767 -0.096 -0.096 -0.101
0.008 0.005 0.007 0.006 0.006
25 6.805 1.859 -0.042 1.755 1.759 1.750 -0.102 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
26 6.804 1.859 -0.042 1.757 1.754 1.752 -0.103 -0.108 -0.101
0.007 0.008 0.005 0.008 0.007
27 6.797 1.858 -0.041 1.757 1.750 1.746 -0.102 -0.107 -0.098
0.006 0.008 0.006 0.008 0.006
28 6.810 1.858 -0.043 1.759 1.758 1.756 -0.102 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
29 6.805 1.858 -0.042 1.761 1.752 1.751 -0.103 -0.107 -0.100
0.007 0.008 0.006 0.008 0.006
30 6.815 1.858 -0.043 1.763 1.757 1.760 -0.103 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
31 6.808 1.859 -0.043 1.758 1.759 1.753 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.810 1.858 -0.042 1.760 1.756 1.757 -0.103 -0.108 -0.101
0.007 0.008 0.006 0.007 0.006
33 6.805 1.859 -0.042 1.755 1.758 1.752 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.836 1.864 -0.049 1.787 1.738 1.780 -0.111 -0.100 -0.110
0.007 0.009 0.006 0.009 0.007
35 6.807 1.860 -0.043 1.756 1.757 1.754 -0.101 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.803 1.858 -0.042 1.755 1.754 1.753 -0.102 -0.108 -0.100
0.007 0.008 0.006 0.007 0.006
49 6.821 1.854 -0.042 1.766 1.757 1.765 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.843 1.855 -0.045 1.782 1.761 1.776 -0.110 -0.103 -0.110
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.824 1.854 -0.042 1.768 1.758 1.767 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.822 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.823 1.856 -0.043 1.766 1.760 1.766 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.765 1.761 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.822 1.855 -0.042 1.764 1.759 1.767 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.837 1.856 -0.045 1.772 1.766 1.774 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.824 1.855 -0.043 1.765 1.762 1.766 -0.104 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.837 1.856 -0.045 1.773 1.764 1.775 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.133 0.324 0.248 1.953 1.974 1.962 1.975 1.948 0.011
0.009 0.011 0.010 0.011 0.231 0.232 0.232
14 11.143 0.323 0.249 1.958 1.972 1.960 1.974 1.950 0.011
0.010 0.011 0.010 0.011 0.232 0.236 0.236
15 11.151 0.341 0.241 1.956 1.975 1.965 1.977 1.951 0.010
0.009 0.011 0.009 0.010 0.236 0.234 0.227
16 11.169 0.349 0.238 1.957 1.974 1.966 1.974 1.960 0.010
0.008 0.011 0.009 0.010 0.232 0.235 0.238
17 11.169 0.350 0.238 1.960 1.973 1.965 1.975 1.957 0.010
0.009 0.011 0.008 0.010 0.239 0.236 0.230
18 11.152 0.324 0.249 1.961 1.977 1.967 1.973 1.965 0.008
0.007 0.009 0.008 0.009 0.218 0.235 0.242
19 11.132 0.316 0.254 1.949 1.973 1.961 1.972 1.952 0.011
0.010 0.012 0.010 0.012 0.234 0.234 0.232
20 11.160 0.334 0.244 1.969 1.976 1.968 1.975 1.960 0.008
0.007 0.009 0.008 0.008 0.232 0.236 0.226
21 11.136 0.322 0.250 1.949 1.974 1.962 1.973 1.955 0.011
0.010 0.011 0.010 0.011 0.233 0.234 0.232
22 11.228 0.362 0.272 1.980 1.974 1.955 1.976 1.980 0.005
0.008 0.007 0.008 0.005 0.244 0.230 0.222
23 11.118 0.302 0.261 1.947 1.972 1.959 1.972 1.948 0.012
0.011 0.012 0.010 0.012 0.233 0.235 0.232
24 11.170 0.359 0.232 1.964 1.976 1.968 1.976 1.953 0.009
0.008 0.011 0.008 0.010 0.231 0.233 0.233
37 11.180 0.355 0.227 1.974 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.235
38 11.167 0.338 0.236 1.973 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.231
39 11.158 0.298 0.261 1.975 1.979 1.969 1.979 1.973 0.005
0.005 0.006 0.005 0.006 0.228 0.233 0.236
40 11.175 0.345 0.233 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.230
41 11.175 0.343 0.234 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.230 0.226 0.235
42 11.171 0.339 0.236 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
43 11.167 0.339 0.235 1.973 1.978 1.971 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.224 0.233
44 11.177 0.345 0.233 1.975 1.978 1.973 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.225 0.235
45 11.171 0.341 0.234 1.973 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.232 0.224 0.234
46 11.163 0.316 0.249 1.975 1.979 1.971 1.979 1.975 0.006
0.005 0.006 0.005 0.005 0.231 0.229 0.231
47 11.174 0.347 0.231 1.973 1.978 1.972 1.978 1.974 0.006
0.006 0.007 0.006 0.006 0.232 0.224 0.234
48 11.157 0.299 0.259 1.974 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.232 0.232 0.232
61 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.170 0.323 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.232
63 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
64 11.169 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
65 11.167 0.324 0.241 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.153 0.309 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.224 0.231
67 11.171 0.336 0.235 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.229
68 11.174 0.339 0.234 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
69 11.173 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
70 11.172 0.338 0.233 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.170 0.339 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 0.340 0.232 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.309 1.336 0.010 0.169 0.266 0.183 0.028 0.057 0.036
0.035 0.042 0.057 0.045 0.045
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0436
* Maximum dynamic memory allocated = 1263 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
0.48284843 0.42507112 0.37679073 1 1 O
0.48378521 0.92067966 0.37578967 1 2 O
0.98437797 0.17149775 0.37499653 1 3 O
1.00621127 0.66585094 0.38217472 1 4 O
0.65191773 0.17121512 0.37498647 1 5 O
0.65424359 0.67150170 0.37734182 1 6 O
0.81938259 0.42149890 0.37460458 1 7 O
0.81961491 0.92205344 0.37442410 1 8 O
0.15584581 0.43130469 0.38231171 1 9 O
0.15087775 0.91920158 0.37737970 1 10 O
0.31739020 0.17073842 0.37519193 1 11 O
0.31204093 0.66876500 0.37976919 1 12 O
0.64973679 0.33973341 0.36573460 2 13 Zn
0.65031652 0.83743019 0.36485626 2 14 Zn
0.98703294 0.33870847 0.36699215 2 15 Zn
0.98692605 0.83334721 0.36552843 2 16 Zn
0.31759441 0.33878902 0.36544277 2 17 Zn
0.31546978 0.83748247 0.36605045 2 18 Zn
0.48450692 0.08668052 0.36459859 2 19 Zn
0.48783607 0.58938917 0.36585926 2 20 Zn
0.15049239 0.08596743 0.36491515 2 21 Zn
0.14271741 0.57793830 0.35597947 2 22 Zn
0.81829158 0.08814610 0.36452606 2 23 Zn
0.82035922 0.59023750 0.36643072 2 24 Zn
0.65042312 0.32982440 0.32240292 1 25 O
0.65081468 0.82825581 0.32212915 1 26 O
0.98682821 0.33069407 0.32337910 1 27 O
0.98490901 0.82765819 0.32279390 1 28 O
0.31680656 0.33021679 0.32263659 1 29 O
0.31736224 0.82795514 0.32353645 1 30 O
0.48416188 0.08037265 0.32157648 1 31 O
0.48514059 0.58156106 0.32286669 1 32 O
0.15143205 0.07991572 0.32189682 1 33 O
0.14937691 0.58044475 0.31670413 1 34 O
0.81767782 0.08076610 0.32159757 1 35 O
0.81892799 0.58202376 0.32302756 1 36 O
0.81831743 0.41264053 0.30961643 2 37 Zn
0.81826534 0.91265501 0.30939621 2 38 Zn
0.15066698 0.40856136 0.30696863 2 39 Zn
0.15229110 0.91167449 0.30922898 2 40 Zn
0.48453235 0.41354394 0.30924761 2 41 Zn
0.48266450 0.91209128 0.30939176 2 42 Zn
0.65077351 0.16304869 0.30797914 2 43 Zn
0.65186478 0.66108147 0.30801194 2 44 Zn
0.31761814 0.16283184 0.30798676 2 45 Zn
0.32491661 0.66539701 0.30687817 2 46 Zn
0.98474887 0.16389781 0.30835426 2 47 Zn
0.97801323 0.66490121 0.30681386 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.21580775 0.61843122 0.40870993 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 16
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -9.0365 D
Electric field for dipole correction = 0.000000 -0.000000 0.002498 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117978.4989 -117976.3140 -117976.4086 0.7120 -5.1448
Dipole moment in unit cell = 0.0000 -0.0000 19.9722 D
Electric field for dipole correction = -0.000000 0.000000 -0.005520 Ry/Bohr/e
siesta: 2 -118065.7432 -117970.4793 -117970.5351 2.1341 -1.9427
Dipole moment in unit cell = -0.0000 0.0000 -7.9714 D
Electric field for dipole correction = 0.000000 -0.000000 0.002203 Ry/Bohr/e
siesta: 3 -117977.9270 -117976.3744 -117976.5351 0.5853 -5.1281
Dipole moment in unit cell = -0.0000 0.0000 -6.8624 D
Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e
siesta: 4 -117977.6042 -117976.4104 -117976.4764 0.3074 -5.0687
Dipole moment in unit cell = -0.0000 0.0000 -7.2013 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 5 -117977.6344 -117976.4171 -117976.5043 0.4082 -5.0747
Dipole moment in unit cell = -0.0000 0.0000 -6.9492 D
Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e
siesta: 6 -117977.5260 -117976.4615 -117976.5377 0.1167 -5.0287
Dipole moment in unit cell = -0.0000 0.0000 -7.2804 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117977.5695 -117976.4763 -117976.5702 0.3078 -5.0313
Dipole moment in unit cell = -0.0000 0.0000 -7.2672 D
Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e
siesta: 8 -117977.5551 -117976.4938 -117976.5692 0.2704 -5.0225
Dipole moment in unit cell = -0.0000 0.0000 -7.1826 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 9 -117977.5306 -117976.5635 -117976.6408 0.2033 -5.0197
Dipole moment in unit cell = -0.0000 0.0000 -7.0970 D
Electric field for dipole correction = 0.000000 -0.000000 0.001962 Ry/Bohr/e
siesta: 10 -117977.5177 -117976.6626 -117976.7422 0.1528 -5.0220
Dipole moment in unit cell = -0.0000 0.0000 -6.9401 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 11 -117977.4976 -117976.8228 -117976.9030 0.0383 -5.0183
Dipole moment in unit cell = -0.0000 0.0000 -6.8498 D
Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e
siesta: 12 -117977.4960 -117976.9104 -117976.9988 0.0300 -5.0247
Dipole moment in unit cell = -0.0000 0.0000 -6.8539 D
Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e
siesta: 13 -117977.4999 -117977.0784 -117977.1694 0.0256 -5.0313
Dipole moment in unit cell = -0.0000 0.0000 -6.8587 D
Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e
siesta: 14 -117977.4991 -117977.1563 -117977.2437 0.0193 -5.0341
Dipole moment in unit cell = -0.0000 0.0000 -6.8936 D
Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e
siesta: 15 -117977.4957 -117977.1889 -117977.2766 0.0168 -5.0290
Dipole moment in unit cell = -0.0000 0.0000 -6.9015 D
Electric field for dipole correction = 0.000000 -0.000000 0.001908 Ry/Bohr/e
siesta: 16 -117977.4940 -117977.2446 -117977.3338 0.0125 -5.0278
Dipole moment in unit cell = -0.0000 0.0000 -6.9220 D
Electric field for dipole correction = 0.000000 -0.000000 0.001913 Ry/Bohr/e
siesta: 17 -117977.4915 -117977.3749 -117977.4646 0.0305 -5.0263
Dipole moment in unit cell = -0.0000 0.0000 -6.9192 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: 18 -117977.4922 -117977.4199 -117977.5117 0.0071 -5.0330
Dipole moment in unit cell = -0.0000 0.0000 -6.9209 D
Electric field for dipole correction = 0.000000 -0.000000 0.001913 Ry/Bohr/e
siesta: 19 -117977.4922 -117977.4184 -117977.5081 0.0097 -5.0332
Dipole moment in unit cell = -0.0000 0.0000 -6.9409 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 20 -117977.4922 -117977.4215 -117977.5109 0.0150 -5.0311
Dipole moment in unit cell = -0.0000 0.0000 -6.9437 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 21 -117977.4913 -117977.4371 -117977.5261 0.0059 -5.0279
Dipole moment in unit cell = -0.0000 0.0000 -6.9390 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 22 -117977.4912 -117977.4424 -117977.5319 0.0042 -5.0276
Dipole moment in unit cell = -0.0000 0.0000 -6.9398 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 23 -117977.4911 -117977.4532 -117977.5425 0.0041 -5.0267
Dipole moment in unit cell = -0.0000 0.0000 -6.9356 D
Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e
siesta: 24 -117977.4909 -117977.4561 -117977.5454 0.0031 -5.0269
Dipole moment in unit cell = -0.0000 0.0000 -6.9199 D
Electric field for dipole correction = 0.000000 -0.000000 0.001913 Ry/Bohr/e
siesta: 25 -117977.4907 -117977.4569 -117977.5464 0.0025 -5.0289
Dipole moment in unit cell = -0.0000 0.0000 -6.9195 D
Electric field for dipole correction = 0.000000 -0.000000 0.001913 Ry/Bohr/e
siesta: 26 -117977.4907 -117977.4563 -117977.5460 0.0022 -5.0291
Dipole moment in unit cell = -0.0000 0.0000 -6.9099 D
Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e
siesta: 27 -117977.4906 -117977.4628 -117977.5525 0.0013 -5.0305
Dipole moment in unit cell = -0.0000 0.0000 -6.9081 D
Electric field for dipole correction = 0.000000 -0.000000 0.001909 Ry/Bohr/e
siesta: 28 -117977.4906 -117977.4658 -117977.5557 0.0012 -5.0308
Dipole moment in unit cell = -0.0000 0.0000 -6.9088 D
Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e
siesta: 29 -117977.4905 -117977.4723 -117977.5622 0.0013 -5.0309
Dipole moment in unit cell = -0.0000 0.0000 -6.9118 D
Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e
siesta: 30 -117977.4905 -117977.4773 -117977.5672 0.0012 -5.0306
Dipole moment in unit cell = -0.0000 0.0000 -6.9138 D
Electric field for dipole correction = 0.000000 -0.000000 0.001911 Ry/Bohr/e
siesta: 31 -117977.4906 -117977.4787 -117977.5685 0.0012 -5.0304
Dipole moment in unit cell = -0.0000 0.0000 -6.9167 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: 32 -117977.4906 -117977.4808 -117977.5707 0.0010 -5.0303
Dipole moment in unit cell = -0.0000 0.0000 -6.9170 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: 33 -117977.4906 -117977.4834 -117977.5732 0.0008 -5.0301
Dipole moment in unit cell = -0.0000 0.0000 -6.9175 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: 34 -117977.4906 -117977.4861 -117977.5759 0.0007 -5.0298
Dipole moment in unit cell = -0.0000 0.0000 -6.9158 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: 35 -117977.4906 -117977.4863 -117977.5761 0.0007 -5.0301
Dipole moment in unit cell = -0.0000 0.0000 -6.9163 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: 36 -117977.4906 -117977.4865 -117977.5763 0.0007 -5.0300
Dipole moment in unit cell = -0.0000 0.0000 -6.9174 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: 37 -117977.4906 -117977.4858 -117977.5756 0.0003 -5.0299
Dipole moment in unit cell = -0.0000 0.0000 -6.9174 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: E_KS(eV) = -117977.4864
siesta: Atomic forces (eV/Ang):
1 -0.003222 -0.378875 -0.135098
2 0.005822 -0.150823 -0.187509
3 0.180144 -0.112490 -0.051227
4 0.793404 -0.345420 -0.361983
5 -0.147566 0.042746 -0.170373
6 -0.123051 0.169944 -0.159207
7 -0.081045 0.148828 -0.015129
8 -0.017464 -0.462732 -0.225711
9 0.321069 1.022437 -0.435362
10 -0.112438 0.156832 -0.157309
11 -0.013903 0.056846 -0.181664
12 -0.178059 -0.390079 0.244786
13 -0.016836 -0.247522 0.205822
14 0.194293 0.062466 0.471114
15 0.143997 0.019980 0.436729
16 -0.165441 -0.022677 0.600268
17 -0.011093 -0.090792 0.584817
18 0.345906 0.683998 -0.066816
19 -0.011942 0.189035 0.384953
20 0.428646 -0.162749 -0.087083
21 0.098061 -0.044063 0.497017
22 -0.580667 -0.086779 1.208017
23 -0.080242 0.000715 0.248987
24 0.151643 -0.140962 0.446232
25 0.017484 -0.006920 -0.007369
26 -0.042504 -0.014224 -0.027048
27 0.092865 0.109310 0.048625
28 0.089908 -0.075678 0.119726
29 -0.119762 0.144692 0.027453
30 -0.041727 -0.260463 0.018069
31 -0.002461 0.005469 0.053106
32 -0.259574 0.068325 0.100913
33 -0.029407 -0.039545 0.003617
34 0.407289 0.131088 0.177856
35 0.024601 0.056904 -0.011659
36 0.061272 -0.029586 0.119904
37 0.014597 -0.020695 0.120840
38 -0.076993 -0.032061 0.050664
39 0.043630 -0.343963 0.843357
40 -0.202943 0.168669 0.092378
41 -0.049879 -0.169704 0.143409
42 0.250695 0.069129 0.018672
43 0.024120 0.076284 0.091253
44 -0.018125 0.313053 0.138328
45 -0.003127 0.078297 0.163224
46 0.144093 0.021760 0.340227
47 -0.023223 -0.021907 0.250929
48 -0.329137 0.119572 0.246601
49 0.051590 0.046577 0.314396
50 0.032344 -0.056608 0.170255
51 0.006920 -0.028378 -0.910385
52 0.026869 -0.068495 0.196520
53 -0.050092 0.060429 0.179447
54 -0.059882 -0.068494 0.200231
55 -0.009596 0.023535 0.157656
56 -0.003551 -0.052828 0.289357
57 0.027489 0.067395 0.213553
58 -0.052227 0.033659 -0.380554
59 -0.025749 0.061211 0.192194
60 0.054117 0.046112 -0.188294
61 -0.020135 -0.002335 0.053991
62 -0.048760 -0.046780 -0.069324
63 0.026392 0.003694 0.033743
64 0.059261 -0.037147 -0.087545
65 0.002575 0.005147 0.032376
66 0.000573 0.040009 0.019586
67 0.085488 -0.082046 -0.174585
68 0.014808 0.068824 -0.174319
69 -0.097837 -0.086215 -0.171845
70 -0.026765 0.064258 -0.133670
71 0.015767 -0.047664 -0.072850
72 0.014425 0.043226 -0.065164
73 0.004710 0.006464 -0.029933
74 0.005508 0.011255 -0.007139
75 -0.003064 0.005156 -0.021563
76 -0.005013 0.011572 0.002947
77 0.002631 0.003654 -0.020052
78 0.004944 0.004308 0.032298
79 -0.007435 0.012381 0.036722
80 -0.005122 -0.015390 0.029303
81 0.010573 0.012135 0.028163
82 0.007833 -0.012864 0.024663
83 -0.000071 0.007509 0.021644
84 -0.001474 -0.012580 0.029041
85 -0.003349 0.028360 0.082805
86 -0.011142 0.044360 0.066518
87 0.000025 0.032931 0.087379
88 0.006735 0.043432 0.067464
89 0.001275 0.029690 0.091809
90 0.001327 0.038639 0.080878
91 -0.000908 -0.026951 -0.122322
92 -0.002045 -0.013641 -0.116412
93 -0.004530 -0.019163 -0.113043
94 -0.000662 -0.014056 -0.111216
95 0.004542 -0.021301 -0.117996
96 0.002151 -0.008737 -0.110478
97 -0.000399 0.024117 0.159201
98 -0.001090 0.019247 0.164485
99 0.000868 0.024699 0.158948
100 0.002747 0.019767 0.163962
101 0.000056 0.022604 0.157039
102 -0.000009 0.019907 0.161048
103 0.003273 -0.017098 0.019947
104 0.002653 -0.020298 0.017907
105 -0.002627 -0.016828 0.018847
106 -0.001715 -0.019608 0.016183
107 -0.000277 -0.014394 0.023211
108 0.000149 -0.018551 0.019982
109 0.000945 -0.169759 -0.169775
110 0.001790 -0.168397 -0.172539
111 -0.000352 -0.169053 -0.170184
112 -0.000360 -0.167007 -0.174255
113 -0.001696 -0.168199 -0.170516
114 -0.002347 -0.168658 -0.172182
115 -0.001924 0.067248 -0.204291
116 -0.001857 0.071951 -0.203900
117 -0.000154 0.067299 -0.202199
118 -0.000540 0.069315 -0.204076
119 0.001748 0.064834 -0.205275
120 0.000509 0.071495 -0.203785
121 -0.000492 0.067144 -0.342186
122 -0.000669 0.066059 -0.339162
123 0.000235 0.068103 -0.336749
124 0.000686 0.066954 -0.335899
125 0.000080 0.066843 -0.349710
126 0.000231 0.064452 -0.350276
127 -0.000048 -0.030021 -0.205105
128 -0.000078 -0.030520 -0.207464
129 0.000045 -0.030862 -0.210049
130 0.000064 -0.030989 -0.209657
131 0.000018 -0.028805 -0.196776
132 -0.000029 -0.028906 -0.195894
133 -1.716387 -0.864319 -1.802310
----------------------------------------
Tot -0.593780 -0.820316 -0.499859
----------------------------------------
Max 1.802310
Res 0.226967 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.802310 constrained
Stress-tensor-Voigt (kbar): -17.32 -17.12 -10.56 0.30 0.37 0.90
(Free)E + p*V (eV/cell) -117927.9489
Target enthalpy (eV/cell) -117977.5762
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.743 1.856 -0.029 1.632 1.893 1.657 -0.074 -0.141 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.732 1.853 -0.027 1.637 1.888 1.638 -0.076 -0.135 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.731 1.850 -0.026 1.636 1.904 1.622 -0.073 -0.136 -0.075
0.006 0.006 0.004 0.006 0.006
4 6.640 1.870 -0.025 1.689 1.663 1.644 -0.075 -0.081 -0.071
0.005 0.005 0.004 0.005 0.005
5 6.716 1.853 -0.025 1.626 1.894 1.620 -0.074 -0.134 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.738 1.855 -0.028 1.615 1.896 1.659 -0.076 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.742 1.846 -0.026 1.625 1.912 1.645 -0.076 -0.139 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.721 1.851 -0.025 1.621 1.883 1.644 -0.073 -0.133 -0.076
0.006 0.006 0.004 0.006 0.006
9 6.644 1.874 -0.026 1.624 1.674 1.700 -0.069 -0.084 -0.075
0.004 0.005 0.005 0.005 0.006
10 6.738 1.858 -0.029 1.651 1.887 1.633 -0.079 -0.140 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.719 1.853 -0.025 1.644 1.886 1.614 -0.074 -0.134 -0.073
0.006 0.006 0.004 0.006 0.006
12 6.787 1.844 -0.036 1.757 1.710 1.777 -0.096 -0.096 -0.103
0.008 0.005 0.006 0.006 0.006
25 6.801 1.859 -0.041 1.753 1.756 1.748 -0.101 -0.109 -0.098
0.007 0.008 0.005 0.008 0.006
26 6.802 1.859 -0.042 1.755 1.754 1.751 -0.102 -0.108 -0.100
0.007 0.008 0.005 0.008 0.007
27 6.792 1.858 -0.040 1.756 1.744 1.744 -0.101 -0.106 -0.097
0.006 0.008 0.006 0.007 0.006
28 6.805 1.858 -0.042 1.757 1.753 1.756 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.799 1.858 -0.041 1.761 1.747 1.749 -0.103 -0.106 -0.099
0.006 0.008 0.006 0.008 0.006
30 6.809 1.858 -0.042 1.761 1.751 1.758 -0.102 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.807 1.860 -0.043 1.757 1.758 1.752 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.806 1.858 -0.042 1.758 1.752 1.755 -0.102 -0.107 -0.100
0.007 0.008 0.006 0.007 0.006
33 6.803 1.859 -0.042 1.754 1.757 1.750 -0.101 -0.109 -0.101
0.007 0.008 0.005 0.008 0.006
34 6.832 1.866 -0.050 1.791 1.721 1.783 -0.112 -0.095 -0.111
0.007 0.009 0.006 0.009 0.007
35 6.806 1.860 -0.043 1.756 1.756 1.753 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.798 1.859 -0.041 1.754 1.749 1.751 -0.101 -0.107 -0.099
0.007 0.008 0.006 0.007 0.006
49 6.819 1.854 -0.041 1.765 1.756 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.821 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.844 1.856 -0.046 1.783 1.761 1.777 -0.110 -0.102 -0.110
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.770 1.755 1.765 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.823 1.854 -0.042 1.767 1.757 1.767 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.821 1.855 -0.042 1.769 1.755 1.764 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.823 1.856 -0.042 1.765 1.759 1.766 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.822 1.856 -0.043 1.765 1.760 1.764 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.820 1.855 -0.042 1.763 1.759 1.766 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.836 1.856 -0.044 1.772 1.765 1.774 -0.108 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.823 1.856 -0.043 1.764 1.761 1.766 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.835 1.856 -0.044 1.771 1.763 1.774 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.137 0.331 0.244 1.954 1.975 1.963 1.976 1.949 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.231
14 11.151 0.332 0.246 1.959 1.972 1.962 1.973 1.951 0.010
0.009 0.011 0.009 0.011 0.232 0.237 0.237
15 11.163 0.357 0.232 1.958 1.976 1.967 1.977 1.953 0.010
0.009 0.011 0.008 0.010 0.236 0.233 0.224
16 11.182 0.366 0.230 1.958 1.975 1.967 1.974 1.963 0.009
0.008 0.011 0.009 0.009 0.229 0.235 0.239
17 11.182 0.365 0.230 1.962 1.973 1.967 1.976 1.959 0.009
0.009 0.011 0.008 0.009 0.240 0.236 0.228
18 11.154 0.328 0.246 1.961 1.977 1.967 1.973 1.966 0.008
0.007 0.009 0.008 0.009 0.217 0.235 0.242
19 11.138 0.324 0.250 1.950 1.972 1.962 1.972 1.954 0.011
0.010 0.012 0.010 0.011 0.234 0.234 0.232
20 11.162 0.339 0.241 1.970 1.976 1.969 1.975 1.960 0.008
0.007 0.009 0.008 0.008 0.231 0.236 0.225
21 11.142 0.329 0.246 1.949 1.973 1.963 1.973 1.957 0.011
0.010 0.011 0.010 0.011 0.233 0.234 0.231
22 11.230 0.380 0.269 1.981 1.974 1.951 1.976 1.981 0.005
0.009 0.007 0.008 0.005 0.241 0.223 0.219
23 11.123 0.309 0.257 1.948 1.972 1.960 1.972 1.950 0.012
0.010 0.012 0.010 0.012 0.233 0.235 0.231
24 11.182 0.376 0.223 1.966 1.977 1.970 1.977 1.954 0.009
0.008 0.010 0.008 0.009 0.231 0.233 0.230
37 11.188 0.369 0.220 1.974 1.979 1.973 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.236
38 11.172 0.346 0.231 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.231
39 11.161 0.299 0.261 1.976 1.979 1.969 1.978 1.973 0.005
0.005 0.006 0.005 0.006 0.228 0.234 0.237
40 11.179 0.354 0.228 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.181 0.354 0.228 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.230 0.226 0.236
42 11.176 0.347 0.231 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
43 11.171 0.346 0.231 1.974 1.978 1.971 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.232 0.223 0.233
44 11.183 0.356 0.227 1.976 1.978 1.973 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.225 0.235
45 11.176 0.351 0.229 1.973 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
46 11.169 0.324 0.245 1.976 1.979 1.972 1.979 1.975 0.006
0.005 0.006 0.005 0.005 0.231 0.230 0.231
47 11.179 0.356 0.226 1.973 1.978 1.972 1.978 1.974 0.006
0.006 0.007 0.006 0.006 0.232 0.224 0.234
48 11.161 0.303 0.257 1.975 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.005 0.233 0.233 0.232
61 11.167 0.324 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.172 0.324 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.232
63 11.166 0.323 0.241 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
64 11.170 0.323 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
65 11.168 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.151 0.309 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.223 0.231
67 11.172 0.336 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
68 11.175 0.340 0.233 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
69 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.171 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.263 1.215 0.011 0.190 0.254 0.199 0.037 0.060 0.045
0.044 0.043 0.063 0.046 0.056
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1266 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
0.48256930 0.42601367 0.37781248 1 1 O
0.48290760 0.92012784 0.37657225 1 2 O
0.98470150 0.17164215 0.37558144 1 3 O
1.01292771 0.66404016 0.38405076 1 4 O
0.65184551 0.17156185 0.37551622 1 5 O
0.65433972 0.67153621 0.37833418 1 6 O
0.81963787 0.42189427 0.37519753 1 7 O
0.82012226 0.92160246 0.37492491 1 8 O
0.15722223 0.43538644 0.38438248 1 9 O
0.15130490 0.91883601 0.37850482 1 10 O
0.31731665 0.17119866 0.37574435 1 11 O
0.31074695 0.66799990 0.38060584 1 12 O
0.64913199 0.34009522 0.36633656 2 13 Zn
0.65001719 0.83731112 0.36525808 2 14 Zn
0.98804271 0.33924708 0.36786183 2 15 Zn
0.98774199 0.83215471 0.36625590 2 16 Zn
0.31759203 0.33957560 0.36613709 2 17 Zn
0.31535596 0.83675368 0.36685730 2 18 Zn
0.48443306 0.08651498 0.36491252 2 19 Zn
0.48771537 0.58965073 0.36667589 2 20 Zn
0.15050815 0.08535111 0.36534226 2 21 Zn
0.14277356 0.57700996 0.35527096 2 22 Zn
0.81838636 0.08836187 0.36477603 2 23 Zn
0.82120234 0.59064918 0.36730975 2 24 Zn
0.65031496 0.32998146 0.32274161 1 25 O
0.65073139 0.82813691 0.32237890 1 26 O
0.98752758 0.33106647 0.32394509 1 27 O
0.98510349 0.82732436 0.32324098 1 28 O
0.31634578 0.33065513 0.32303854 1 29 O
0.31722154 0.82785557 0.32410485 1 30 O
0.48417592 0.08024397 0.32182918 1 31 O
0.48530969 0.58163649 0.32343112 1 32 O
0.15138674 0.07962510 0.32219145 1 33 O
0.14924189 0.58040062 0.31650854 1 34 O
0.81773083 0.08082716 0.32181168 1 35 O
0.81928181 0.58229573 0.32363223 1 36 O
0.81853248 0.41258421 0.30982193 2 37 Zn
0.81828892 0.91260528 0.30950017 2 38 Zn
0.15056717 0.40752102 0.30680712 2 39 Zn
0.15236921 0.91160774 0.30934763 2 40 Zn
0.48453155 0.41355667 0.30937965 2 41 Zn
0.48256136 0.91200002 0.30950917 2 42 Zn
0.65074290 0.16315987 0.30810859 2 43 Zn
0.65201581 0.66098420 0.30818038 2 44 Zn
0.31757916 0.16280851 0.30813182 2 45 Zn
0.32648131 0.66573312 0.30707418 2 46 Zn
0.98481625 0.16411518 0.30858006 2 47 Zn
0.97634491 0.66525098 0.30688002 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.20725137 0.61445090 0.40777191 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 17
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -9.1189 D
Electric field for dipole correction = 0.000000 -0.000000 0.002520 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117978.8304 -117976.8054 -117976.8952 0.6020 -5.1141
Dipole moment in unit cell = 0.0000 -0.0000 18.5421 D
Electric field for dipole correction = -0.000000 0.000000 -0.005125 Ry/Bohr/e
siesta: 2 -118054.8532 -117971.9775 -117972.0392 2.1330 -2.1170
Dipole moment in unit cell = -0.0000 0.0000 -8.0334 D
Electric field for dipole correction = 0.000000 -0.000000 0.002220 Ry/Bohr/e
siesta: 3 -117978.3278 -117976.8700 -117977.0237 0.5095 -5.1159
Dipole moment in unit cell = -0.0000 0.0000 -6.9966 D
Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e
siesta: 4 -117978.0651 -117976.9102 -117976.9802 0.3797 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.0791 D
Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e
siesta: 5 -117978.0590 -117976.9144 -117976.9986 0.3821 -5.0728
Dipole moment in unit cell = -0.0000 0.0000 -6.7368 D
Electric field for dipole correction = 0.000000 -0.000000 0.001862 Ry/Bohr/e
siesta: 6 -117977.9206 -117976.9734 -117977.0559 0.1713 -5.0024
Dipole moment in unit cell = -0.0000 0.0000 -7.0415 D
Electric field for dipole correction = 0.000000 -0.000000 0.001946 Ry/Bohr/e
siesta: 7 -117977.9317 -117976.9949 -117977.0830 0.2295 -4.9941
Dipole moment in unit cell = -0.0000 0.0000 -7.0720 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 8 -117977.9404 -117976.9882 -117977.0668 0.2490 -4.9998
Dipole moment in unit cell = -0.0000 0.0000 -7.0494 D
Electric field for dipole correction = 0.000000 -0.000000 0.001948 Ry/Bohr/e
siesta: 9 -117977.9304 -117977.0333 -117977.1112 0.2264 -4.9984
Dipole moment in unit cell = -0.0000 0.0000 -6.8944 D
Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e
siesta: 10 -117977.9018 -117977.1254 -117977.2014 0.1227 -4.9859
Dipole moment in unit cell = -0.0000 0.0000 -6.7258 D
Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e
siesta: 11 -117977.8860 -117977.2246 -117977.3032 0.0498 -4.9833
Dipole moment in unit cell = -0.0000 0.0000 -6.6322 D
Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e
siesta: 12 -117977.8841 -117977.2918 -117977.3773 0.0440 -4.9949
Dipole moment in unit cell = -0.0000 0.0000 -6.4876 D
Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e
siesta: 13 -117977.8945 -117977.4881 -117977.5738 0.0376 -5.0274
Dipole moment in unit cell = -0.0000 0.0000 -6.6137 D
Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e
siesta: 14 -117977.9028 -117977.5062 -117977.5887 0.1077 -5.0320
Dipole moment in unit cell = -0.0000 0.0000 -6.5862 D
Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e
siesta: 15 -117977.8843 -117977.6364 -117977.7137 0.0388 -5.0022
Dipole moment in unit cell = -0.0000 0.0000 -6.6446 D
Electric field for dipole correction = 0.000000 -0.000000 0.001837 Ry/Bohr/e
siesta: 16 -117977.8825 -117977.6596 -117977.7464 0.0468 -4.9940
Dipole moment in unit cell = -0.0000 0.0000 -6.6274 D
Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e
siesta: 17 -117977.8833 -117977.6558 -117977.7429 0.0217 -5.0011
Dipole moment in unit cell = -0.0000 0.0000 -6.6530 D
Electric field for dipole correction = 0.000000 -0.000000 0.001839 Ry/Bohr/e
siesta: 18 -117977.8817 -117977.6879 -117977.7732 0.0252 -4.9978
Dipole moment in unit cell = -0.0000 0.0000 -6.7058 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 19 -117977.8795 -117977.7905 -117977.8762 0.0081 -4.9978
Dipole moment in unit cell = -0.0000 0.0000 -6.7386 D
Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e
siesta: 20 -117977.8789 -117977.8231 -117977.9079 0.0098 -4.9939
Dipole moment in unit cell = -0.0000 0.0000 -6.7254 D
Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e
siesta: 21 -117977.8784 -117977.8319 -117977.9171 0.0074 -4.9965
Dipole moment in unit cell = -0.0000 0.0000 -6.7111 D
Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e
siesta: 22 -117977.8788 -117977.8331 -117977.9183 0.0062 -4.9997
Dipole moment in unit cell = -0.0000 0.0000 -6.6985 D
Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e
siesta: 23 -117977.8790 -117977.8340 -117977.9187 0.0123 -5.0025
Dipole moment in unit cell = -0.0000 0.0000 -6.6913 D
Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e
siesta: 24 -117977.8776 -117977.8578 -117977.9420 0.0043 -5.0002
Dipole moment in unit cell = -0.0000 0.0000 -6.6856 D
Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e
siesta: 25 -117977.8780 -117977.8631 -117977.9486 0.0036 -5.0018
Dipole moment in unit cell = -0.0000 0.0000 -6.6842 D
Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e
siesta: 26 -117977.8782 -117977.8657 -117977.9507 0.0053 -5.0023
Dipole moment in unit cell = -0.0000 0.0000 -6.6833 D
Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e
siesta: 27 -117977.8783 -117977.8689 -117977.9537 0.0029 -5.0017
Dipole moment in unit cell = -0.0000 0.0000 -6.6842 D
Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e
siesta: 28 -117977.8781 -117977.8701 -117977.9549 0.0026 -5.0012
Dipole moment in unit cell = -0.0000 0.0000 -6.6893 D
Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e
siesta: 29 -117977.8781 -117977.8743 -117977.9592 0.0025 -5.0004
Dipole moment in unit cell = -0.0000 0.0000 -6.6850 D
Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e
siesta: 30 -117977.8779 -117977.8657 -117977.9506 0.0015 -4.9999
Dipole moment in unit cell = -0.0000 0.0000 -6.6864 D
Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e
siesta: 31 -117977.8779 -117977.8635 -117977.9485 0.0012 -4.9996
Dipole moment in unit cell = -0.0000 0.0000 -6.6934 D
Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e
siesta: 32 -117977.8778 -117977.8618 -117977.9467 0.0010 -4.9986
Dipole moment in unit cell = -0.0000 0.0000 -6.6929 D
Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e
siesta: 33 -117977.8779 -117977.8653 -117977.9502 0.0015 -4.9988
Dipole moment in unit cell = -0.0000 0.0000 -6.6915 D
Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e
siesta: 34 -117977.8778 -117977.8661 -117977.9510 0.0010 -4.9989
Dipole moment in unit cell = -0.0000 0.0000 -6.6890 D
Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e
siesta: 35 -117977.8779 -117977.8716 -117977.9566 0.0005 -4.9993
Dipole moment in unit cell = -0.0000 0.0000 -6.6884 D
Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e
siesta: E_KS(eV) = -117977.8730
siesta: Atomic forces (eV/Ang):
1 -0.005663 -0.459259 -0.107818
2 0.141689 -0.060210 -0.302283
3 0.196595 -0.081665 -0.045027
4 0.952839 -0.377099 -0.310568
5 -0.145000 -0.023465 -0.173222
6 -0.018681 0.203811 -0.250184
7 -0.041360 0.127479 0.017213
8 -0.018937 -0.454393 -0.259083
9 0.401172 1.210960 -0.484996
10 -0.169863 0.150017 -0.302050
11 -0.042430 0.053179 -0.215014
12 0.024130 -0.309543 0.081930
13 0.041700 -0.208897 0.129074
14 0.196223 0.094326 0.451002
15 0.076005 -0.057748 0.247457
16 -0.083353 -0.026852 0.468921
17 0.057027 -0.165922 0.423836
18 0.283572 0.783815 0.074392
19 -0.007530 0.168088 0.483813
20 0.448218 -0.134112 -0.006839
21 0.115432 -0.078196 0.468422
22 -0.556965 -0.036863 1.687206
23 -0.086607 -0.079569 0.358410
24 0.020435 -0.180935 0.552608
25 0.032424 -0.004923 0.007992
26 -0.033048 -0.000406 -0.009313
27 0.084834 0.130163 0.021539
28 0.081897 -0.075613 0.204607
29 -0.088557 0.128797 0.103909
30 -0.037883 -0.255421 -0.037137
31 -0.009437 0.015099 0.038930
32 -0.229284 0.043545 0.112732
33 -0.020074 -0.015031 -0.006553
34 0.395881 0.138805 -0.020327
35 0.019817 0.048112 -0.024634
36 0.043490 -0.050571 0.153546
37 -0.002755 -0.004812 0.122332
38 -0.061759 -0.030792 0.049487
39 0.047499 -0.443450 0.947106
40 -0.192069 0.139553 0.073552
41 -0.056624 -0.158631 0.114185
42 0.226708 0.071141 -0.006456
43 0.027573 0.073988 0.128184
44 -0.037813 0.304203 0.206248
45 0.000328 0.106382 0.225300
46 0.085264 0.090697 0.231004
47 -0.016261 -0.020314 0.275408
48 -0.290938 0.156863 0.176370
49 0.061206 0.051982 0.419748
50 0.039694 -0.067131 0.231579
51 0.005188 -0.027617 -0.967944
52 0.026609 -0.076598 0.267397
53 -0.057095 0.063723 0.257392
54 -0.067211 -0.076336 0.262756
55 -0.011564 0.025303 0.214130
56 0.001344 -0.067415 0.379107
57 0.033095 0.080290 0.305270
58 -0.061949 0.030731 -0.310823
59 -0.029767 0.070067 0.266964
60 0.064425 0.042210 -0.063754
61 -0.020516 0.002411 0.060892
62 -0.052248 -0.048685 -0.082691
63 0.030919 0.005123 0.036946
64 0.057596 -0.035335 -0.094470
65 -0.001528 0.007364 0.036454
66 0.006187 0.056280 0.030744
67 0.099569 -0.091406 -0.189532
68 0.015521 0.069203 -0.178800
69 -0.112228 -0.099819 -0.188792
70 -0.025991 0.070294 -0.141380
71 0.016466 -0.055737 -0.071163
72 0.012988 0.048365 -0.064123
73 0.005187 0.005852 -0.030332
74 0.006003 0.010756 -0.004017
75 -0.004033 0.004948 -0.021348
76 -0.004917 0.010822 0.005253
77 0.003026 0.003365 -0.018734
78 0.004294 0.002544 0.040295
79 -0.008880 0.014334 0.041537
80 -0.005951 -0.016223 0.030109
81 0.011917 0.014778 0.031867
82 0.008429 -0.014357 0.026671
83 -0.000026 0.009661 0.023778
84 -0.001391 -0.013922 0.031385
85 -0.004022 0.026948 0.083065
86 -0.012386 0.046089 0.064318
87 0.000473 0.031233 0.086729
88 0.008224 0.045360 0.066385
89 0.001499 0.028690 0.092363
90 0.001123 0.039440 0.079637
91 -0.001199 -0.028247 -0.125897
92 -0.001739 -0.013476 -0.117176
93 -0.005188 -0.019562 -0.114619
94 -0.000692 -0.013031 -0.111578
95 0.005492 -0.021328 -0.119553
96 0.001920 -0.008139 -0.110738
97 -0.000574 0.024696 0.159469
98 -0.001374 0.018742 0.165027
99 0.001032 0.025208 0.159042
100 0.002999 0.019323 0.164594
101 -0.000014 0.022991 0.156823
102 0.000014 0.019611 0.161428
103 0.003423 -0.017072 0.020350
104 0.002703 -0.020542 0.017738
105 -0.002828 -0.016893 0.019331
106 -0.001751 -0.019802 0.015995
107 -0.000234 -0.014274 0.024149
108 0.000094 -0.018617 0.019826
109 0.001134 -0.169921 -0.169588
110 0.001842 -0.168141 -0.172614
111 -0.000401 -0.169244 -0.170086
112 -0.000324 -0.166600 -0.174655
113 -0.001822 -0.168341 -0.170265
114 -0.002440 -0.168459 -0.172299
115 -0.002105 0.066769 -0.204360
116 -0.001894 0.072210 -0.203864
117 -0.000128 0.066808 -0.202121
118 -0.000546 0.069534 -0.204004
119 0.001903 0.064405 -0.205418
120 0.000558 0.071719 -0.203686
121 -0.000539 0.067297 -0.342209
122 -0.000685 0.065947 -0.339132
123 0.000274 0.068244 -0.336779
124 0.000702 0.066836 -0.335863
125 0.000108 0.067016 -0.349698
126 0.000200 0.064335 -0.350271
127 -0.000052 -0.030019 -0.205122
128 -0.000078 -0.030525 -0.207485
129 0.000048 -0.030858 -0.210068
130 0.000067 -0.030997 -0.209680
131 0.000021 -0.028789 -0.196791
132 -0.000032 -0.028898 -0.195926
133 -2.274772 -1.174884 -2.319850
----------------------------------------
Tot -0.489735 -0.963055 -0.347540
----------------------------------------
Max 2.319850
Res 0.266041 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.319850 constrained
Stress-tensor-Voigt (kbar): -16.29 -16.00 -8.88 0.20 0.47 1.08
(Free)E + p*V (eV/cell) -117932.5389
Target enthalpy (eV/cell) -117977.9580
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.744 1.857 -0.029 1.628 1.896 1.657 -0.073 -0.141 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.729 1.854 -0.027 1.637 1.885 1.636 -0.076 -0.135 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.730 1.851 -0.026 1.639 1.903 1.620 -0.073 -0.136 -0.075
0.006 0.006 0.004 0.006 0.006
4 6.629 1.858 -0.019 1.706 1.633 1.646 -0.075 -0.073 -0.070
0.005 0.004 0.004 0.005 0.005
5 6.714 1.854 -0.025 1.629 1.889 1.619 -0.074 -0.133 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.736 1.857 -0.029 1.613 1.899 1.654 -0.076 -0.137 -0.073
0.006 0.006 0.004 0.006 0.006
7 6.744 1.846 -0.026 1.628 1.914 1.645 -0.076 -0.139 -0.075
0.006 0.006 0.003 0.006 0.006
8 6.718 1.852 -0.025 1.624 1.879 1.642 -0.073 -0.133 -0.075
0.006 0.006 0.004 0.006 0.006
9 6.627 1.865 -0.021 1.619 1.643 1.714 -0.066 -0.077 -0.075
0.004 0.005 0.005 0.005 0.006
10 6.736 1.861 -0.029 1.651 1.888 1.627 -0.078 -0.140 -0.072
0.006 0.006 0.004 0.006 0.006
11 6.716 1.854 -0.025 1.644 1.884 1.612 -0.074 -0.133 -0.074
0.006 0.006 0.004 0.006 0.006
12 6.786 1.840 -0.035 1.761 1.697 1.785 -0.096 -0.094 -0.104
0.008 0.005 0.006 0.006 0.006
25 6.798 1.859 -0.041 1.751 1.755 1.746 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.008 0.006
26 6.800 1.859 -0.041 1.753 1.754 1.750 -0.101 -0.107 -0.100
0.006 0.008 0.005 0.008 0.006
27 6.786 1.859 -0.039 1.755 1.737 1.742 -0.101 -0.104 -0.096
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.755 1.746 1.756 -0.100 -0.106 -0.101
0.006 0.007 0.006 0.008 0.007
29 6.794 1.858 -0.040 1.760 1.741 1.747 -0.102 -0.105 -0.098
0.006 0.008 0.006 0.007 0.006
30 6.803 1.859 -0.042 1.758 1.747 1.757 -0.101 -0.106 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.805 1.860 -0.042 1.756 1.756 1.752 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.801 1.859 -0.042 1.756 1.748 1.752 -0.101 -0.106 -0.099
0.007 0.008 0.006 0.007 0.006
33 6.801 1.859 -0.042 1.752 1.756 1.749 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.006
34 6.827 1.868 -0.050 1.796 1.703 1.786 -0.113 -0.090 -0.112
0.007 0.009 0.006 0.009 0.007
35 6.805 1.860 -0.043 1.756 1.755 1.752 -0.101 -0.109 -0.101
0.007 0.008 0.005 0.008 0.006
36 6.793 1.859 -0.041 1.753 1.742 1.749 -0.101 -0.105 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.818 1.854 -0.041 1.764 1.755 1.764 -0.103 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.846 1.856 -0.046 1.784 1.760 1.778 -0.111 -0.102 -0.111
0.007 0.008 0.006 0.009 0.007
52 6.821 1.854 -0.042 1.769 1.754 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.822 1.854 -0.042 1.766 1.756 1.766 -0.104 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.822 1.856 -0.042 1.764 1.759 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.821 1.856 -0.043 1.764 1.759 1.763 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.762 1.758 1.765 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.836 1.856 -0.044 1.772 1.765 1.774 -0.108 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.822 1.856 -0.042 1.763 1.761 1.766 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.833 1.856 -0.044 1.771 1.762 1.773 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.142 0.338 0.239 1.955 1.975 1.964 1.976 1.950 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.231
14 11.158 0.340 0.242 1.961 1.971 1.963 1.973 1.952 0.010
0.009 0.011 0.009 0.010 0.231 0.237 0.237
15 11.173 0.373 0.225 1.960 1.977 1.968 1.978 1.956 0.010
0.008 0.010 0.008 0.009 0.237 0.233 0.221
16 11.194 0.382 0.222 1.959 1.976 1.969 1.974 1.966 0.009
0.008 0.010 0.009 0.009 0.226 0.235 0.241
17 11.193 0.380 0.223 1.964 1.973 1.968 1.977 1.960 0.009
0.009 0.010 0.008 0.009 0.240 0.236 0.225
18 11.157 0.332 0.244 1.960 1.977 1.968 1.973 1.966 0.008
0.008 0.009 0.008 0.009 0.217 0.236 0.242
19 11.143 0.331 0.246 1.950 1.972 1.963 1.973 1.956 0.011
0.010 0.012 0.010 0.011 0.234 0.234 0.232
20 11.164 0.343 0.238 1.970 1.976 1.970 1.975 1.959 0.008
0.007 0.009 0.008 0.008 0.231 0.237 0.225
21 11.148 0.337 0.242 1.949 1.973 1.964 1.973 1.960 0.010
0.009 0.012 0.009 0.011 0.233 0.234 0.230
22 11.231 0.400 0.265 1.982 1.975 1.945 1.976 1.983 0.005
0.010 0.007 0.009 0.004 0.237 0.216 0.216
23 11.128 0.316 0.252 1.949 1.972 1.960 1.972 1.953 0.011
0.010 0.012 0.010 0.012 0.233 0.234 0.231
24 11.192 0.391 0.216 1.968 1.978 1.971 1.978 1.956 0.009
0.008 0.010 0.008 0.009 0.231 0.233 0.226
37 11.195 0.382 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.236
38 11.176 0.355 0.226 1.974 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.230
39 11.164 0.301 0.261 1.976 1.979 1.968 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.235 0.238
40 11.184 0.364 0.222 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.187 0.364 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.226 0.236
42 11.181 0.355 0.227 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
43 11.175 0.353 0.227 1.974 1.978 1.972 1.978 1.974 0.006
0.006 0.007 0.006 0.006 0.232 0.223 0.233
44 11.189 0.366 0.222 1.976 1.978 1.974 1.977 1.973 0.006
0.006 0.007 0.006 0.006 0.232 0.226 0.235
45 11.181 0.360 0.223 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
46 11.175 0.333 0.242 1.976 1.979 1.972 1.979 1.976 0.006
0.005 0.007 0.005 0.005 0.232 0.230 0.230
47 11.185 0.365 0.221 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.232 0.224 0.234
48 11.166 0.307 0.256 1.975 1.979 1.971 1.978 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.234 0.231
61 11.167 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.173 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.232
63 11.167 0.324 0.241 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 11.172 0.324 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.232
65 11.168 0.326 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.150 0.309 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.223 0.231
67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.228
68 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.231
69 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.229
70 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.171 0.341 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.213 1.085 0.012 0.208 0.238 0.212 0.051 0.060 0.058
0.055 0.046 0.069 0.049 0.068
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1267 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
0.48229018 0.42695623 0.37883424 1 1 O
0.48202999 0.91957601 0.37735483 1 2 O
0.98502502 0.17178654 0.37616635 1 3 O
1.01964415 0.66222937 0.38592681 1 4 O
0.65177329 0.17190858 0.37604596 1 5 O
0.65443585 0.67157073 0.37932653 1 6 O
0.81989314 0.42228964 0.37579049 1 7 O
0.82062961 0.92115147 0.37542572 1 8 O
0.15859865 0.43946819 0.38645325 1 9 O
0.15173205 0.91847044 0.37962994 1 10 O
0.31724309 0.17165891 0.37629678 1 11 O
0.30945296 0.66723479 0.38144250 1 12 O
0.64852719 0.34045702 0.36693852 2 13 Zn
0.64971786 0.83719205 0.36565989 2 14 Zn
0.98905249 0.33978568 0.36873151 2 15 Zn
0.98855793 0.83096222 0.36698338 2 16 Zn
0.31758966 0.34036217 0.36683140 2 17 Zn
0.31524214 0.83602489 0.36766416 2 18 Zn
0.48435920 0.08634943 0.36522645 2 19 Zn
0.48759468 0.58991229 0.36749253 2 20 Zn
0.15052391 0.08473479 0.36576937 2 21 Zn
0.14282970 0.57608162 0.35456246 2 22 Zn
0.81848114 0.08857763 0.36502600 2 23 Zn
0.82204546 0.59106087 0.36818877 2 24 Zn
0.65020680 0.33013853 0.32308030 1 25 O
0.65064810 0.82801800 0.32262864 1 26 O
0.98822694 0.33143888 0.32451108 1 27 O
0.98529797 0.82699052 0.32368805 1 28 O
0.31588501 0.33109347 0.32344049 1 29 O
0.31708085 0.82775601 0.32467326 1 30 O
0.48418996 0.08011529 0.32208187 1 31 O
0.48547879 0.58171192 0.32399556 1 32 O
0.15134143 0.07933448 0.32248608 1 33 O
0.14910687 0.58035649 0.31631294 1 34 O
0.81778385 0.08088822 0.32202579 1 35 O
0.81963562 0.58256769 0.32423691 1 36 O
0.81874753 0.41252788 0.31002743 2 37 Zn
0.81831251 0.91255555 0.30960412 2 38 Zn
0.15046736 0.40648069 0.30664560 2 39 Zn
0.15244732 0.91154099 0.30946628 2 40 Zn
0.48453075 0.41356940 0.30951168 2 41 Zn
0.48245822 0.91190877 0.30962659 2 42 Zn
0.65071229 0.16327106 0.30823804 2 43 Zn
0.65216684 0.66088694 0.30834882 2 44 Zn
0.31754018 0.16278517 0.30827688 2 45 Zn
0.32804602 0.66606923 0.30727019 2 46 Zn
0.98488363 0.16433256 0.30880586 2 47 Zn
0.97467659 0.66560076 0.30694618 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.19869499 0.61047058 0.40683389 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 18
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -9.1131 D
Electric field for dipole correction = 0.000000 -0.000000 0.002519 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.1148 -117977.3533 -117977.4383 0.4898 -5.0853
Dipole moment in unit cell = 0.0000 -0.0000 16.5690 D
Electric field for dipole correction = -0.000000 0.000000 -0.004580 Ry/Bohr/e
siesta: 2 -118040.7201 -117973.5676 -117973.6369 1.5021 -2.3379
Dipole moment in unit cell = -0.0000 0.0000 -7.9278 D
Electric field for dipole correction = 0.000000 -0.000000 0.002191 Ry/Bohr/e
siesta: 3 -117978.6761 -117977.4219 -117977.5584 0.4156 -5.1059
Dipole moment in unit cell = -0.0000 0.0000 -7.0946 D
Electric field for dipole correction = 0.000000 -0.000000 0.001961 Ry/Bohr/e
siesta: 4 -117978.5202 -117977.4564 -117977.5322 0.3492 -5.0877
Dipole moment in unit cell = -0.0000 0.0000 -7.1593 D
Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e
siesta: 5 -117978.5161 -117977.4581 -117977.5463 0.3506 -5.0864
Dipole moment in unit cell = -0.0000 0.0000 -6.7593 D
Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e
siesta: 6 -117978.3948 -117977.5107 -117977.5976 0.2606 -5.0354
Dipole moment in unit cell = -0.0000 0.0000 -6.7261 D
Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e
siesta: 7 -117978.3454 -117977.5466 -117977.6352 0.2022 -4.9946
Dipole moment in unit cell = -0.0000 0.0000 -6.6083 D
Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e
siesta: 8 -117978.3131 -117977.5991 -117977.6839 0.0895 -4.9411
Dipole moment in unit cell = -0.0000 0.0000 -6.7699 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 9 -117978.3194 -117977.6153 -117977.6976 0.1360 -4.9567
Dipole moment in unit cell = -0.0000 0.0000 -6.6980 D
Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e
siesta: 10 -117978.3126 -117977.6367 -117977.7151 0.1006 -4.9461
Dipole moment in unit cell = -0.0000 0.0000 -6.6962 D
Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e
siesta: 11 -117978.3134 -117977.6757 -117977.7541 0.1101 -4.9606
Dipole moment in unit cell = -0.0000 0.0000 -6.3970 D
Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e
siesta: 12 -117978.3072 -117977.8056 -117977.8826 0.0668 -4.9884
Dipole moment in unit cell = -0.0000 0.0000 -6.2067 D
Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e
siesta: 13 -117978.3123 -117977.9555 -117978.0346 0.0357 -5.0097
Dipole moment in unit cell = -0.0000 0.0000 -6.3878 D
Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e
siesta: 14 -117978.3101 -117977.9630 -117978.0444 0.0617 -5.0035
Dipole moment in unit cell = -0.0000 0.0000 -6.3333 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 15 -117978.3076 -117978.0648 -117978.1427 0.0240 -4.9914
Dipole moment in unit cell = -0.0000 0.0000 -6.4608 D
Electric field for dipole correction = 0.000000 -0.000000 0.001786 Ry/Bohr/e
siesta: 16 -117978.3039 -117978.1390 -117978.2174 0.0141 -4.9688
Dipole moment in unit cell = -0.0000 0.0000 -6.4940 D
Electric field for dipole correction = 0.000000 -0.000000 0.001795 Ry/Bohr/e
siesta: 17 -117978.3022 -117978.1601 -117978.2385 0.0109 -4.9632
Dipole moment in unit cell = -0.0000 0.0000 -6.5128 D
Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e
siesta: 18 -117978.2998 -117978.2243 -117978.3033 0.0107 -4.9583
Dipole moment in unit cell = -0.0000 0.0000 -6.5268 D
Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e
siesta: 19 -117978.2994 -117978.2236 -117978.3034 0.0109 -4.9600
Dipole moment in unit cell = -0.0000 0.0000 -6.5100 D
Electric field for dipole correction = 0.000000 -0.000000 0.001799 Ry/Bohr/e
siesta: 20 -117978.2989 -117978.2500 -117978.3294 0.0073 -4.9602
Dipole moment in unit cell = -0.0000 0.0000 -6.5063 D
Electric field for dipole correction = 0.000000 -0.000000 0.001798 Ry/Bohr/e
siesta: 21 -117978.2989 -117978.2555 -117978.3353 0.0054 -4.9654
Dipole moment in unit cell = -0.0000 0.0000 -6.4736 D
Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e
siesta: 22 -117978.2985 -117978.2672 -117978.3465 0.0054 -4.9680
Dipole moment in unit cell = -0.0000 0.0000 -6.4557 D
Electric field for dipole correction = 0.000000 -0.000000 0.001784 Ry/Bohr/e
siesta: 23 -117978.2982 -117978.2689 -117978.3486 0.0052 -4.9719
Dipole moment in unit cell = -0.0000 0.0000 -6.4399 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 24 -117978.2978 -117978.2789 -117978.3588 0.0030 -4.9728
Dipole moment in unit cell = -0.0000 0.0000 -6.4370 D
Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e
siesta: 25 -117978.2979 -117978.2830 -117978.3633 0.0038 -4.9734
Dipole moment in unit cell = -0.0000 0.0000 -6.4235 D
Electric field for dipole correction = 0.000000 -0.000000 0.001775 Ry/Bohr/e
siesta: 26 -117978.2980 -117978.2806 -117978.3608 0.0034 -4.9743
Dipole moment in unit cell = -0.0000 0.0000 -6.4317 D
Electric field for dipole correction = 0.000000 -0.000000 0.001778 Ry/Bohr/e
siesta: 27 -117978.2979 -117978.2765 -117978.3567 0.0021 -4.9715
Dipole moment in unit cell = -0.0000 0.0000 -6.4285 D
Electric field for dipole correction = 0.000000 -0.000000 0.001777 Ry/Bohr/e
siesta: 28 -117978.2980 -117978.2797 -117978.3599 0.0020 -4.9712
Dipole moment in unit cell = -0.0000 0.0000 -6.4550 D
Electric field for dipole correction = 0.000000 -0.000000 0.001784 Ry/Bohr/e
siesta: 29 -117978.2979 -117978.2854 -117978.3656 0.0018 -4.9674
Dipole moment in unit cell = -0.0000 0.0000 -6.4424 D
Electric field for dipole correction = 0.000000 -0.000000 0.001781 Ry/Bohr/e
siesta: 30 -117978.2981 -117978.2931 -117978.3731 0.0008 -4.9687
Dipole moment in unit cell = -0.0000 0.0000 -6.4416 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 31 -117978.2980 -117978.2934 -117978.3734 0.0007 -4.9688
Dipole moment in unit cell = -0.0000 0.0000 -6.4417 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 32 -117978.2979 -117978.2948 -117978.3748 0.0007 -4.9686
Dipole moment in unit cell = -0.0000 0.0000 -6.4401 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 33 -117978.2979 -117978.2953 -117978.3753 0.0006 -4.9688
Dipole moment in unit cell = -0.0000 0.0000 -6.4406 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 34 -117978.2980 -117978.2971 -117978.3772 0.0006 -4.9688
Dipole moment in unit cell = -0.0000 0.0000 -6.4396 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 35 -117978.2980 -117978.2972 -117978.3772 0.0005 -4.9690
Dipole moment in unit cell = -0.0000 0.0000 -6.4338 D
Electric field for dipole correction = 0.000000 -0.000000 0.001778 Ry/Bohr/e
siesta: E_KS(eV) = -117978.2988
siesta: Atomic forces (eV/Ang):
1 0.006760 -0.542081 -0.251303
2 0.285889 0.040303 -0.306153
3 0.213278 -0.049120 -0.108785
4 0.869541 -0.306312 -0.283761
5 -0.139255 -0.091880 -0.238426
6 0.064990 0.230970 -0.284102
7 0.023765 0.126060 0.019440
8 -0.008123 -0.447459 -0.262535
9 0.434402 1.314399 -0.520629
10 -0.236699 0.152358 -0.345668
11 -0.075634 0.056914 -0.299916
12 0.225193 -0.263848 0.152607
13 0.070405 -0.153919 0.288108
14 0.200605 0.123832 0.355110
15 0.011486 -0.142166 0.290617
16 -0.007207 0.086718 0.664798
17 0.162662 -0.220932 0.598243
18 0.208940 0.837615 -0.035860
19 -0.007243 0.143072 0.479650
20 0.453883 -0.098982 0.002022
21 0.130475 -0.134191 0.359854
22 -0.479050 -0.008685 2.248345
23 -0.087271 -0.150681 0.402316
24 -0.107338 -0.219971 0.293491
25 0.049450 -0.000861 0.023973
26 -0.024212 0.014085 0.012033
27 0.064349 0.133282 -0.037415
28 0.081795 -0.083707 0.251832
29 -0.067368 0.130775 0.156746
30 -0.032916 -0.252015 -0.085889
31 -0.015267 0.021370 0.022588
32 -0.201931 0.021747 0.061723
33 -0.011042 0.007858 -0.006669
34 0.387305 0.154818 -0.261537
35 0.016408 0.037358 -0.038599
36 0.016524 -0.080302 0.119329
37 -0.018494 0.005924 0.182336
38 -0.053343 -0.025224 0.050331
39 0.058267 -0.561378 1.052675
40 -0.179119 0.111473 0.055114
41 -0.065620 -0.145264 0.104334
42 0.208272 0.072751 -0.023950
43 0.032958 0.088695 0.152258
44 -0.055358 0.289095 0.296183
45 -0.011438 0.127228 0.284750
46 -0.071201 0.135312 0.092518
47 -0.007332 0.003454 0.261574
48 -0.146319 0.202806 0.116845
49 0.071159 0.057835 0.516993
50 0.047093 -0.077712 0.291375
51 0.004035 -0.023476 -1.026594
52 0.025718 -0.085103 0.335102
53 -0.064545 0.067210 0.330884
54 -0.073782 -0.083780 0.322423
55 -0.013428 0.026226 0.267304
56 0.006491 -0.080965 0.464301
57 0.038532 0.092897 0.389819
58 -0.070733 0.027639 -0.239388
59 -0.033517 0.078710 0.338105
60 0.073917 0.037822 0.054062
61 -0.021569 0.007846 0.067803
62 -0.056552 -0.051977 -0.095069
63 0.035584 0.007065 0.040869
64 0.056578 -0.034396 -0.100592
65 -0.005269 0.009923 0.040990
66 0.011360 0.072035 0.040794
67 0.114449 -0.100879 -0.203829
68 0.016394 0.070589 -0.182839
69 -0.127301 -0.113547 -0.204410
70 -0.025161 0.077284 -0.148890
71 0.016974 -0.063725 -0.068124
72 0.011277 0.053590 -0.062758
73 0.005850 0.004942 -0.030128
74 0.006818 0.010450 -0.000044
75 -0.005016 0.004605 -0.020764
76 -0.005009 0.010253 0.008348
77 0.003356 0.002946 -0.016913
78 0.003626 0.001041 0.049942
79 -0.010476 0.016615 0.046880
80 -0.006962 -0.017352 0.031702
81 0.013412 0.017787 0.036152
82 0.009182 -0.016142 0.029624
83 0.000067 0.011896 0.026240
84 -0.001189 -0.015357 0.034482
85 -0.004686 0.025397 0.083138
86 -0.013802 0.047856 0.061388
87 0.000950 0.029374 0.085848
88 0.009900 0.047374 0.064657
89 0.001653 0.027631 0.092787
90 0.000881 0.040331 0.077927
91 -0.001479 -0.029879 -0.129964
92 -0.001382 -0.012998 -0.118294
93 -0.005981 -0.020142 -0.116430
94 -0.000833 -0.011765 -0.112350
95 0.006543 -0.021552 -0.121359
96 0.001707 -0.007252 -0.111337
97 -0.000727 0.025303 0.159894
98 -0.001724 0.018259 0.165957
99 0.001221 0.025776 0.159379
100 0.003290 0.018939 0.165647
101 -0.000031 0.023443 0.156755
102 0.000042 0.019356 0.162103
103 0.003609 -0.016980 0.021083
104 0.002801 -0.020943 0.017838
105 -0.003047 -0.016880 0.020110
106 -0.001780 -0.020147 0.016054
107 -0.000219 -0.014088 0.025386
108 0.000058 -0.018861 0.020009
109 0.001322 -0.169984 -0.169461
110 0.001944 -0.167926 -0.172893
111 -0.000422 -0.169314 -0.170073
112 -0.000301 -0.166244 -0.175288
113 -0.001975 -0.168389 -0.170095
114 -0.002575 -0.168297 -0.172618
115 -0.002295 0.066172 -0.204612
116 -0.001949 0.072448 -0.204040
117 -0.000109 0.066181 -0.202197
118 -0.000565 0.069721 -0.204107
119 0.002081 0.063837 -0.205733
120 0.000636 0.071947 -0.203794
121 -0.000567 0.067510 -0.341852
122 -0.000704 0.065920 -0.338667
123 0.000328 0.068464 -0.336431
124 0.000745 0.066796 -0.335389
125 0.000116 0.067273 -0.349278
126 0.000210 0.064313 -0.349798
127 -0.000058 -0.030052 -0.205630
128 -0.000087 -0.030589 -0.207985
129 0.000051 -0.030894 -0.210577
130 0.000070 -0.031062 -0.210183
131 0.000021 -0.028811 -0.197297
132 -0.000036 -0.028944 -0.196431
133 -2.569619 -1.420561 -2.877666
----------------------------------------
Tot -0.356594 -0.968847 -0.141467
----------------------------------------
Max 2.877666
Res 0.304830 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.877666 constrained
Stress-tensor-Voigt (kbar): -15.50 -15.09 -7.28 0.12 0.54 1.16
(Free)E + p*V (eV/cell) -117936.6172
Target enthalpy (eV/cell) -117978.3788
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.745 1.858 -0.030 1.625 1.900 1.657 -0.073 -0.142 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.726 1.856 -0.027 1.637 1.883 1.633 -0.076 -0.134 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.729 1.851 -0.026 1.642 1.901 1.618 -0.073 -0.136 -0.075
0.006 0.006 0.004 0.006 0.006
4 6.628 1.840 -0.013 1.721 1.613 1.660 -0.075 -0.070 -0.072
0.005 0.004 0.004 0.005 0.005
5 6.712 1.855 -0.025 1.632 1.882 1.619 -0.073 -0.133 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.734 1.858 -0.029 1.611 1.901 1.649 -0.076 -0.137 -0.072
0.006 0.006 0.004 0.006 0.005
7 6.746 1.845 -0.026 1.630 1.917 1.644 -0.076 -0.140 -0.076
0.006 0.006 0.003 0.006 0.006
8 6.715 1.853 -0.025 1.627 1.876 1.638 -0.074 -0.132 -0.075
0.006 0.006 0.004 0.006 0.006
9 6.617 1.850 -0.014 1.621 1.620 1.727 -0.065 -0.073 -0.074
0.004 0.005 0.004 0.004 0.006
10 6.734 1.863 -0.030 1.651 1.890 1.621 -0.078 -0.140 -0.072
0.006 0.006 0.004 0.006 0.006
11 6.714 1.854 -0.025 1.645 1.882 1.611 -0.073 -0.133 -0.074
0.006 0.006 0.004 0.006 0.006
12 6.779 1.836 -0.032 1.763 1.683 1.790 -0.095 -0.092 -0.104
0.008 0.005 0.005 0.006 0.006
25 6.794 1.860 -0.041 1.749 1.753 1.744 -0.100 -0.108 -0.097
0.006 0.007 0.005 0.008 0.006
26 6.797 1.859 -0.041 1.752 1.753 1.748 -0.101 -0.107 -0.099
0.006 0.007 0.005 0.008 0.006
27 6.780 1.859 -0.038 1.754 1.730 1.740 -0.100 -0.103 -0.095
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.041 1.753 1.739 1.755 -0.099 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.789 1.858 -0.040 1.759 1.735 1.745 -0.102 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
30 6.797 1.859 -0.041 1.755 1.741 1.755 -0.100 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.804 1.860 -0.042 1.755 1.754 1.752 -0.101 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
32 6.796 1.860 -0.041 1.754 1.745 1.750 -0.100 -0.105 -0.098
0.006 0.008 0.006 0.007 0.006
33 6.799 1.860 -0.041 1.751 1.755 1.748 -0.099 -0.108 -0.100
0.006 0.008 0.005 0.007 0.006
34 6.822 1.871 -0.050 1.800 1.684 1.789 -0.114 -0.084 -0.112
0.007 0.009 0.007 0.009 0.007
35 6.804 1.861 -0.043 1.756 1.754 1.752 -0.101 -0.109 -0.101
0.007 0.008 0.005 0.008 0.006
36 6.787 1.860 -0.040 1.753 1.735 1.747 -0.100 -0.103 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.816 1.855 -0.041 1.763 1.753 1.763 -0.103 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.820 1.855 -0.042 1.768 1.755 1.764 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.847 1.856 -0.047 1.786 1.759 1.780 -0.111 -0.101 -0.111
0.007 0.008 0.006 0.009 0.007
52 6.820 1.854 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.821 1.854 -0.042 1.766 1.755 1.766 -0.104 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.821 1.856 -0.042 1.764 1.759 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.819 1.856 -0.042 1.764 1.758 1.763 -0.104 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.817 1.856 -0.042 1.760 1.757 1.764 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.835 1.856 -0.044 1.772 1.764 1.773 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.821 1.856 -0.042 1.763 1.760 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.856 -0.044 1.770 1.761 1.772 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.146 0.345 0.235 1.957 1.976 1.965 1.976 1.951 0.011
0.009 0.011 0.009 0.011 0.229 0.231 0.230
14 11.166 0.349 0.237 1.962 1.971 1.964 1.973 1.953 0.010
0.009 0.011 0.009 0.010 0.231 0.237 0.237
15 11.184 0.387 0.218 1.962 1.978 1.969 1.979 1.958 0.009
0.008 0.010 0.007 0.009 0.238 0.233 0.217
16 11.206 0.399 0.215 1.960 1.977 1.970 1.974 1.969 0.008
0.008 0.010 0.009 0.009 0.222 0.235 0.242
17 11.204 0.395 0.217 1.966 1.973 1.970 1.977 1.962 0.009
0.009 0.010 0.007 0.008 0.241 0.237 0.222
18 11.160 0.336 0.242 1.959 1.977 1.968 1.973 1.966 0.008
0.008 0.010 0.008 0.009 0.217 0.237 0.242
19 11.149 0.338 0.241 1.951 1.972 1.963 1.973 1.958 0.011
0.010 0.012 0.009 0.011 0.234 0.233 0.232
20 11.167 0.348 0.235 1.971 1.976 1.971 1.975 1.958 0.008
0.007 0.009 0.008 0.008 0.230 0.237 0.224
21 11.154 0.345 0.237 1.948 1.973 1.965 1.974 1.963 0.010
0.009 0.011 0.009 0.011 0.234 0.234 0.230
22 11.230 0.417 0.263 1.983 1.976 1.941 1.977 1.984 0.004
0.011 0.007 0.010 0.004 0.232 0.210 0.213
23 11.133 0.323 0.248 1.949 1.973 1.961 1.972 1.956 0.011
0.010 0.012 0.010 0.012 0.233 0.234 0.231
24 11.202 0.404 0.211 1.970 1.979 1.972 1.978 1.958 0.008
0.007 0.010 0.007 0.009 0.232 0.234 0.223
37 11.203 0.396 0.206 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.237
38 11.181 0.363 0.221 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.230
39 11.169 0.303 0.262 1.977 1.978 1.968 1.978 1.974 0.005
0.004 0.006 0.005 0.006 0.226 0.237 0.239
40 11.190 0.373 0.217 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.194 0.375 0.217 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.226 0.237
42 11.186 0.363 0.223 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
43 11.178 0.359 0.224 1.974 1.978 1.972 1.978 1.975 0.006
0.006 0.007 0.006 0.006 0.232 0.223 0.233
44 11.196 0.376 0.217 1.977 1.978 1.974 1.977 1.973 0.006
0.006 0.007 0.006 0.006 0.232 0.226 0.236
45 11.187 0.370 0.218 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
46 11.182 0.341 0.238 1.976 1.979 1.972 1.978 1.976 0.006
0.005 0.007 0.005 0.005 0.232 0.231 0.230
47 11.190 0.374 0.217 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.235
48 11.172 0.312 0.255 1.975 1.979 1.972 1.978 1.975 0.005
0.005 0.006 0.005 0.005 0.234 0.235 0.231
61 11.167 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.174 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.232
63 11.167 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 11.173 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.232
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.149 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.231
67 11.173 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.228
68 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.176 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.229
70 11.174 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.153 0.944 0.016 0.221 0.219 0.221 0.069 0.058 0.074
0.070 0.052 0.074 0.054 0.080
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1269 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (fractional):
0.48201105 0.42789879 0.37985600 1 1 O
0.48115238 0.91902418 0.37813741 1 2 O
0.98534854 0.17193093 0.37675126 1 3 O
1.02636058 0.66041859 0.38780285 1 4 O
0.65170107 0.17225531 0.37657571 1 5 O
0.65453198 0.67160524 0.38031888 1 6 O
0.82014842 0.42268501 0.37638344 1 7 O
0.82113697 0.92070049 0.37592653 1 8 O
0.15997507 0.44354994 0.38852403 1 9 O
0.15215919 0.91810487 0.38075506 1 10 O
0.31716954 0.17211916 0.37684920 1 11 O
0.30815898 0.66646968 0.38227915 1 12 O
0.64792239 0.34081883 0.36754049 2 13 Zn
0.64941853 0.83707298 0.36606171 2 14 Zn
0.99006227 0.34032429 0.36960118 2 15 Zn
0.98937387 0.82976973 0.36771085 2 16 Zn
0.31758729 0.34114875 0.36752572 2 17 Zn
0.31512831 0.83529610 0.36847101 2 18 Zn
0.48428534 0.08618389 0.36554037 2 19 Zn
0.48747398 0.59017385 0.36830916 2 20 Zn
0.15053967 0.08411847 0.36619648 2 21 Zn
0.14288585 0.57515329 0.35385395 2 22 Zn
0.81857593 0.08879340 0.36527597 2 23 Zn
0.82288857 0.59147256 0.36906780 2 24 Zn
0.65009864 0.33029559 0.32341899 1 25 O
0.65056481 0.82789909 0.32287839 1 26 O
0.98892631 0.33181128 0.32507707 1 27 O
0.98549246 0.82665668 0.32413513 1 28 O
0.31542423 0.33153180 0.32384244 1 29 O
0.31694016 0.82765645 0.32524166 1 30 O
0.48420400 0.07998661 0.32233457 1 31 O
0.48564789 0.58178735 0.32455999 1 32 O
0.15129611 0.07904386 0.32278072 1 33 O
0.14897184 0.58031236 0.31611735 1 34 O
0.81783686 0.08094928 0.32223990 1 35 O
0.81998943 0.58283966 0.32484158 1 36 O
0.81896258 0.41247156 0.31023293 2 37 Zn
0.81833610 0.91250582 0.30970807 2 38 Zn
0.15036755 0.40544035 0.30648408 2 39 Zn
0.15252543 0.91147425 0.30958493 2 40 Zn
0.48452995 0.41358212 0.30964371 2 41 Zn
0.48235508 0.91181751 0.30974400 2 42 Zn
0.65068167 0.16338224 0.30836750 2 43 Zn
0.65231788 0.66078968 0.30851725 2 44 Zn
0.31750120 0.16276183 0.30842193 2 45 Zn
0.32961072 0.66640534 0.30746619 2 46 Zn
0.98495101 0.16454993 0.30903166 2 47 Zn
0.97300827 0.66595053 0.30701234 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.19013861 0.60649027 0.40589587 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 19
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -8.9980 D
Electric field for dipole correction = 0.000000 -0.000000 0.002487 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.2773 -117977.8694 -117977.9494 0.3810 -5.0577
Dipole moment in unit cell = 0.0000 -0.0000 13.9953 D
Electric field for dipole correction = -0.000000 0.000000 -0.003868 Ry/Bohr/e
siesta: 2 -118026.0007 -117974.9074 -117974.9807 1.1815 -2.6461
Dipole moment in unit cell = -0.0000 0.0000 -7.9116 D
Electric field for dipole correction = 0.000000 -0.000000 0.002187 Ry/Bohr/e
siesta: 3 -117978.9502 -117977.9259 -117978.0530 0.3314 -5.0997
Dipole moment in unit cell = -0.0000 0.0000 -7.2888 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 4 -117978.8625 -117977.9512 -117978.0323 0.2981 -5.1009
Dipole moment in unit cell = -0.0000 0.0000 -7.3385 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 5 -117978.8555 -117977.9539 -117978.0454 0.2977 -5.0992
Dipole moment in unit cell = -0.0000 0.0000 -6.9413 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 6 -117978.7768 -117977.9960 -117978.0860 0.2520 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -6.9422 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 7 -117978.7391 -117978.0229 -117978.1152 0.2276 -5.0471
Dipole moment in unit cell = -0.0000 0.0000 -6.6046 D
Electric field for dipole correction = 0.000000 -0.000000 0.001826 Ry/Bohr/e
siesta: 8 -117978.6825 -117978.0861 -117978.1737 0.1432 -4.9777
Dipole moment in unit cell = -0.0000 0.0000 -6.6441 D
Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e
siesta: 9 -117978.6685 -117978.1226 -117978.2068 0.1086 -4.9423
Dipole moment in unit cell = -0.0000 0.0000 -6.5462 D
Electric field for dipole correction = 0.000000 -0.000000 0.001809 Ry/Bohr/e
siesta: 10 -117978.6664 -117978.1657 -117978.2463 0.0553 -4.9067
Dipole moment in unit cell = -0.0000 0.0000 -6.5526 D
Electric field for dipole correction = 0.000000 -0.000000 0.001811 Ry/Bohr/e
siesta: 11 -117978.6621 -117978.1869 -117978.2660 0.0734 -4.9368
Dipole moment in unit cell = -0.0000 0.0000 -6.2658 D
Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e
siesta: 12 -117978.6629 -117978.2552 -117978.3344 0.0384 -4.9348
Dipole moment in unit cell = -0.0000 0.0000 -6.1954 D
Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e
siesta: 13 -117978.6622 -117978.3106 -117978.3911 0.0354 -4.9606
Dipole moment in unit cell = -0.0000 0.0000 -6.1387 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 14 -117978.6629 -117978.3589 -117978.4393 0.0260 -4.9802
Dipole moment in unit cell = -0.0000 0.0000 -6.0804 D
Electric field for dipole correction = 0.000000 -0.000000 0.001681 Ry/Bohr/e
siesta: 15 -117978.6640 -117978.4221 -117978.5029 0.0291 -4.9909
Dipole moment in unit cell = -0.0000 0.0000 -6.2663 D
Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e
siesta: 16 -117978.6606 -117978.5004 -117978.5831 0.0114 -4.9593
Dipole moment in unit cell = -0.0000 0.0000 -6.2973 D
Electric field for dipole correction = 0.000000 -0.000000 0.001741 Ry/Bohr/e
siesta: 17 -117978.6603 -117978.5231 -117978.6031 0.0109 -4.9678
Dipole moment in unit cell = -0.0000 0.0000 -6.3449 D
Electric field for dipole correction = 0.000000 -0.000000 0.001754 Ry/Bohr/e
siesta: 18 -117978.6581 -117978.5817 -117978.6617 0.0131 -4.9600
Dipole moment in unit cell = -0.0000 0.0000 -6.3993 D
Electric field for dipole correction = 0.000000 -0.000000 0.001769 Ry/Bohr/e
siesta: 19 -117978.6575 -117978.5991 -117978.6788 0.0057 -4.9554
Dipole moment in unit cell = -0.0000 0.0000 -6.3996 D
Electric field for dipole correction = 0.000000 -0.000000 0.001769 Ry/Bohr/e
siesta: 20 -117978.6571 -117978.6116 -117978.6911 0.0077 -4.9561
Dipole moment in unit cell = -0.0000 0.0000 -6.3858 D
Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e
siesta: 21 -117978.6571 -117978.6136 -117978.6934 0.0057 -4.9589
Dipole moment in unit cell = -0.0000 0.0000 -6.3873 D
Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e
siesta: 22 -117978.6571 -117978.6122 -117978.6920 0.0036 -4.9591
Dipole moment in unit cell = -0.0000 0.0000 -6.3797 D
Electric field for dipole correction = 0.000000 -0.000000 0.001763 Ry/Bohr/e
siesta: 23 -117978.6570 -117978.6127 -117978.6924 0.0035 -4.9604
Dipole moment in unit cell = -0.0000 0.0000 -6.3347 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 24 -117978.6566 -117978.6235 -117978.7032 0.0030 -4.9649
Dipole moment in unit cell = -0.0000 0.0000 -6.3551 D
Electric field for dipole correction = 0.000000 -0.000000 0.001757 Ry/Bohr/e
siesta: 25 -117978.6562 -117978.6348 -117978.7151 0.0028 -4.9595
Dipole moment in unit cell = -0.0000 0.0000 -6.3317 D
Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e
siesta: 26 -117978.6562 -117978.6407 -117978.7211 0.0023 -4.9617
Dipole moment in unit cell = -0.0000 0.0000 -6.3347 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 27 -117978.6564 -117978.6461 -117978.7269 0.0027 -4.9586
Dipole moment in unit cell = -0.0000 0.0000 -6.3303 D
Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e
siesta: 28 -117978.6564 -117978.6496 -117978.7301 0.0016 -4.9592
Dipole moment in unit cell = -0.0000 0.0000 -6.3308 D
Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e
siesta: 29 -117978.6565 -117978.6543 -117978.7347 0.0014 -4.9586
Dipole moment in unit cell = -0.0000 0.0000 -6.3300 D
Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e
siesta: 30 -117978.6565 -117978.6539 -117978.7342 0.0012 -4.9583
Dipole moment in unit cell = -0.0000 0.0000 -6.3263 D
Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e
siesta: 31 -117978.6566 -117978.6488 -117978.7291 0.0010 -4.9581
Dipole moment in unit cell = -0.0000 0.0000 -6.3257 D
Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e
siesta: 32 -117978.6566 -117978.6484 -117978.7288 0.0010 -4.9585
Dipole moment in unit cell = -0.0000 0.0000 -6.3284 D
Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e
siesta: 33 -117978.6566 -117978.6492 -117978.7295 0.0008 -4.9588
Dipole moment in unit cell = -0.0000 0.0000 -6.3248 D
Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e
siesta: 34 -117978.6566 -117978.6511 -117978.7315 0.0006 -4.9596
Dipole moment in unit cell = -0.0000 0.0000 -6.3241 D
Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e
siesta: 35 -117978.6566 -117978.6512 -117978.7315 0.0006 -4.9597
Dipole moment in unit cell = -0.0000 0.0000 -6.3263 D
Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e
siesta: 36 -117978.6566 -117978.6506 -117978.7310 0.0006 -4.9598
Dipole moment in unit cell = -0.0000 0.0000 -6.3248 D
Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e
siesta: 37 -117978.6566 -117978.6556 -117978.7359 0.0005 -4.9594
Dipole moment in unit cell = -0.0000 0.0000 -6.3251 D
Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e
siesta: 38 -117978.6566 -117978.6556 -117978.7359 0.0006 -4.9594
Dipole moment in unit cell = -0.0000 0.0000 -6.3241 D
Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e
siesta: 39 -117978.6565 -117978.6562 -117978.7365 0.0005 -4.9596
Dipole moment in unit cell = -0.0000 0.0000 -6.3245 D
Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e
siesta: E_KS(eV) = -117978.6561
siesta: Atomic forces (eV/Ang):
1 -0.001018 -0.653275 -0.233053
2 0.400112 0.109797 -0.384262
3 0.225040 -0.015277 -0.160030
4 0.252507 -0.030944 -0.477192
5 -0.134578 -0.165041 -0.315815
6 0.160349 0.267804 -0.359806
7 0.087736 0.129215 -0.041991
8 0.008289 -0.449965 -0.323237
9 0.402962 1.114971 -0.624939
10 -0.313901 0.155163 -0.537875
11 -0.107893 0.063174 -0.352139
12 0.437024 -0.259756 0.136238
13 0.074041 -0.090888 0.193894
14 0.216284 0.137164 0.272996
15 -0.024804 -0.199733 0.295734
16 0.094561 0.328142 0.518248
17 0.269935 -0.219368 0.570828
18 0.154316 0.805762 -0.125524
19 -0.002766 0.114964 0.453762
20 0.425790 -0.042339 -0.153521
21 0.146965 -0.221425 0.325377
22 -0.370342 -0.023808 2.585688
23 -0.081128 -0.210822 0.407397
24 -0.238733 -0.241107 0.450190
25 0.065819 0.000160 0.020121
26 -0.013059 0.028838 0.043472
27 0.055910 0.142670 -0.027326
28 0.082082 -0.092009 0.261909
29 -0.052088 0.135051 0.162146
30 -0.028679 -0.245123 -0.114842
31 -0.021380 0.028674 0.014197
32 -0.182617 -0.011187 0.002834
33 -0.004396 0.037117 0.003691
34 0.377283 0.180729 -0.587116
35 0.012360 0.023852 -0.048821
36 -0.038964 -0.112857 0.113811
37 -0.038502 0.014799 0.286381
38 -0.043856 -0.023726 0.062002
39 0.058900 -0.656312 1.134277
40 -0.165197 0.081611 0.043731
41 -0.072946 -0.130308 0.102831
42 0.184868 0.062394 -0.033954
43 0.030412 0.084130 0.207625
44 -0.079168 0.270244 0.338905
45 -0.008068 0.144461 0.361498
46 -0.245839 0.218732 -0.016774
47 -0.000481 0.017320 0.229978
48 0.068149 0.245912 0.051542
49 0.080682 0.063346 0.607652
50 0.053817 -0.087406 0.350994
51 0.002979 -0.019413 -1.085730
52 0.024346 -0.091781 0.400515
53 -0.071215 0.069531 0.401037
54 -0.078990 -0.090023 0.380130
55 -0.014882 0.026463 0.319609
56 0.012272 -0.092263 0.544862
57 0.043778 0.104846 0.469627
58 -0.081212 0.025840 -0.167708
59 -0.037108 0.086393 0.407421
60 0.084442 0.034484 0.162551
61 -0.023062 0.013309 0.073300
62 -0.061011 -0.055608 -0.106528
63 0.040041 0.008602 0.044361
64 0.054777 -0.033531 -0.105329
65 -0.008428 0.011631 0.044443
66 0.016369 0.087412 0.050966
67 0.129472 -0.109109 -0.217474
68 0.017269 0.070654 -0.185493
69 -0.142088 -0.126169 -0.218882
70 -0.023598 0.083593 -0.155971
71 0.016810 -0.070503 -0.065282
72 0.008938 0.057805 -0.061741
73 0.006423 0.003898 -0.029423
74 0.007655 0.010265 0.003751
75 -0.005888 0.004191 -0.019895
76 -0.004973 0.009788 0.011035
77 0.003710 0.002604 -0.014985
78 0.002756 -0.000476 0.059448
79 -0.012127 0.018636 0.052023
80 -0.007814 -0.018054 0.033019
81 0.014846 0.020521 0.040310
82 0.009704 -0.017601 0.032676
83 0.000279 0.013790 0.028452
84 -0.000832 -0.016404 0.037598
85 -0.005214 0.024061 0.082837
86 -0.015354 0.049425 0.058275
87 0.001405 0.027739 0.084634
88 0.011787 0.049278 0.063010
89 0.001683 0.026923 0.092846
90 0.000569 0.040995 0.076025
91 -0.001707 -0.031655 -0.134128
92 -0.000894 -0.012509 -0.119705
93 -0.006864 -0.020726 -0.118448
94 -0.001048 -0.010645 -0.113610
95 0.007654 -0.021724 -0.123200
96 0.001421 -0.006444 -0.112282
97 -0.000867 0.025734 0.160269
98 -0.002117 0.017808 0.167007
99 0.001362 0.026185 0.159760
100 0.003607 0.018572 0.166818
101 -0.000005 0.023666 0.156718
102 0.000111 0.019167 0.162722
103 0.003831 -0.016793 0.021746
104 0.002929 -0.021316 0.018107
105 -0.003302 -0.016781 0.020816
106 -0.001792 -0.020520 0.016261
107 -0.000168 -0.013780 0.026678
108 0.000013 -0.019136 0.020288
109 0.001474 -0.169997 -0.169378
110 0.002148 -0.167884 -0.173227
111 -0.000409 -0.169310 -0.170076
112 -0.000279 -0.166030 -0.176029
113 -0.002142 -0.168371 -0.170002
114 -0.002814 -0.168299 -0.173012
115 -0.002522 0.065693 -0.204976
116 -0.002025 0.072844 -0.204331
117 -0.000108 0.065699 -0.202363
118 -0.000600 0.069991 -0.204269
119 0.002303 0.063356 -0.206133
120 0.000744 0.072345 -0.204004
121 -0.000620 0.067597 -0.342371
122 -0.000781 0.065735 -0.339023
123 0.000411 0.068535 -0.336931
124 0.000822 0.066610 -0.335738
125 0.000116 0.067401 -0.349713
126 0.000187 0.064105 -0.350126
127 -0.000058 -0.029921 -0.205110
128 -0.000108 -0.030520 -0.207444
129 0.000057 -0.030769 -0.210057
130 0.000084 -0.030989 -0.209644
131 0.000020 -0.028668 -0.196766
132 -0.000038 -0.028861 -0.195888
133 -2.191409 -1.548218 -3.069435
----------------------------------------
Tot -0.119080 -0.943564 -0.918178
----------------------------------------
Max 3.069435
Res 0.315040 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.069435 constrained
Stress-tensor-Voigt (kbar): -15.01 -14.42 -6.04 0.14 0.57 1.04
(Free)E + p*V (eV/cell) -117939.6230
Target enthalpy (eV/cell) -117978.7365
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.745 1.860 -0.030 1.620 1.902 1.659 -0.072 -0.142 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.722 1.857 -0.027 1.637 1.879 1.629 -0.076 -0.133 -0.072
0.006 0.006 0.004 0.006 0.006
3 6.728 1.852 -0.026 1.646 1.896 1.616 -0.073 -0.135 -0.075
0.006 0.006 0.004 0.006 0.006
4 6.647 1.822 -0.009 1.733 1.610 1.697 -0.076 -0.071 -0.081
0.005 0.004 0.003 0.006 0.005
5 6.710 1.856 -0.025 1.635 1.873 1.621 -0.073 -0.132 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.730 1.860 -0.029 1.608 1.902 1.645 -0.076 -0.136 -0.072
0.006 0.006 0.004 0.006 0.005
7 6.748 1.845 -0.026 1.632 1.916 1.645 -0.075 -0.140 -0.076
0.006 0.006 0.003 0.006 0.006
8 6.711 1.854 -0.025 1.631 1.871 1.634 -0.074 -0.132 -0.074
0.006 0.006 0.003 0.006 0.006
9 6.619 1.832 -0.008 1.636 1.610 1.736 -0.067 -0.071 -0.073
0.004 0.006 0.004 0.004 0.006
10 6.730 1.866 -0.030 1.655 1.889 1.611 -0.078 -0.139 -0.071
0.006 0.006 0.004 0.006 0.006
11 6.711 1.855 -0.025 1.646 1.876 1.612 -0.073 -0.132 -0.074
0.006 0.006 0.004 0.006 0.006
12 6.770 1.830 -0.029 1.761 1.675 1.789 -0.093 -0.089 -0.103
0.008 0.005 0.004 0.006 0.005
25 6.791 1.860 -0.040 1.748 1.750 1.742 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.795 1.859 -0.041 1.750 1.752 1.747 -0.100 -0.107 -0.099
0.006 0.007 0.005 0.008 0.006
27 6.774 1.860 -0.038 1.753 1.723 1.738 -0.099 -0.101 -0.095
0.006 0.007 0.006 0.007 0.006
28 6.788 1.859 -0.040 1.751 1.732 1.755 -0.099 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
29 6.783 1.859 -0.039 1.759 1.728 1.743 -0.101 -0.102 -0.096
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.040 1.752 1.737 1.753 -0.099 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.802 1.860 -0.042 1.755 1.752 1.752 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.006
32 6.791 1.860 -0.041 1.752 1.741 1.747 -0.100 -0.104 -0.097
0.006 0.008 0.006 0.007 0.006
33 6.796 1.860 -0.041 1.751 1.752 1.747 -0.099 -0.107 -0.100
0.006 0.008 0.005 0.007 0.006
34 6.818 1.874 -0.051 1.803 1.666 1.791 -0.114 -0.078 -0.113
0.007 0.009 0.007 0.009 0.007
35 6.803 1.861 -0.043 1.757 1.752 1.752 -0.101 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.781 1.861 -0.040 1.753 1.727 1.745 -0.099 -0.102 -0.096
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.762 1.752 1.763 -0.103 -0.104 -0.103
0.007 0.007 0.006 0.008 0.006
50 6.819 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.848 1.856 -0.047 1.787 1.758 1.781 -0.112 -0.100 -0.111
0.007 0.008 0.006 0.009 0.007
52 6.819 1.855 -0.042 1.769 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.765 1.754 1.765 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.767 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.820 1.856 -0.042 1.763 1.758 1.764 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.817 1.856 -0.042 1.763 1.757 1.762 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.041 1.759 1.757 1.763 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.834 1.856 -0.044 1.771 1.763 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.820 1.856 -0.042 1.762 1.759 1.765 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.829 1.856 -0.044 1.769 1.760 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.762 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.767 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.767 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.351 0.231 1.959 1.977 1.965 1.977 1.952 0.011
0.009 0.011 0.009 0.010 0.229 0.230 0.230
14 11.173 0.358 0.233 1.964 1.971 1.966 1.973 1.955 0.010
0.009 0.011 0.009 0.010 0.230 0.237 0.238
15 11.193 0.398 0.213 1.964 1.978 1.970 1.981 1.961 0.009
0.008 0.010 0.007 0.008 0.239 0.233 0.214
16 11.216 0.413 0.209 1.960 1.978 1.971 1.974 1.971 0.008
0.008 0.010 0.009 0.008 0.218 0.236 0.243
17 11.214 0.408 0.212 1.968 1.973 1.971 1.978 1.963 0.008
0.009 0.010 0.007 0.008 0.242 0.237 0.219
18 11.162 0.339 0.241 1.958 1.977 1.969 1.972 1.966 0.008
0.008 0.010 0.009 0.009 0.217 0.238 0.242
19 11.155 0.345 0.237 1.952 1.973 1.964 1.973 1.960 0.011
0.010 0.012 0.009 0.011 0.234 0.233 0.232
20 11.169 0.352 0.233 1.971 1.976 1.972 1.975 1.957 0.008
0.007 0.009 0.008 0.008 0.230 0.237 0.225
21 11.160 0.353 0.233 1.948 1.974 1.966 1.974 1.966 0.010
0.009 0.011 0.009 0.010 0.235 0.234 0.229
22 11.229 0.431 0.261 1.983 1.976 1.937 1.977 1.984 0.004
0.011 0.008 0.010 0.004 0.226 0.206 0.210
23 11.138 0.330 0.243 1.950 1.973 1.961 1.972 1.959 0.011
0.010 0.012 0.010 0.011 0.233 0.233 0.230
24 11.210 0.415 0.208 1.971 1.980 1.973 1.979 1.959 0.008
0.007 0.009 0.007 0.008 0.232 0.234 0.219
37 11.211 0.409 0.199 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.237
38 11.185 0.371 0.217 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.229
39 11.172 0.305 0.262 1.977 1.978 1.968 1.978 1.975 0.004
0.004 0.006 0.005 0.005 0.225 0.238 0.240
40 11.195 0.383 0.212 1.975 1.979 1.973 1.978 1.975 0.006
0.006 0.007 0.005 0.006 0.235 0.226 0.230
41 11.200 0.385 0.212 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.226 0.237
42 11.192 0.371 0.219 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
43 11.182 0.366 0.220 1.975 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.232 0.223 0.232
44 11.203 0.385 0.212 1.977 1.978 1.974 1.977 1.974 0.005
0.006 0.008 0.006 0.006 0.232 0.226 0.236
45 11.192 0.379 0.213 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
46 11.189 0.349 0.236 1.976 1.979 1.973 1.978 1.977 0.006
0.005 0.007 0.005 0.005 0.232 0.232 0.229
47 11.196 0.382 0.213 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.235
48 11.177 0.317 0.254 1.976 1.979 1.972 1.978 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.236 0.230
61 11.167 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.228 0.232
62 11.176 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.232 0.233 0.232
63 11.167 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.233 0.232
65 11.170 0.329 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.232
66 11.147 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.231
67 11.173 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.228
68 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.228
70 11.175 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.228
72 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.082 0.788 0.021 0.227 0.205 0.225 0.088 0.058 0.087
0.087 0.062 0.079 0.063 0.093
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1271 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (fractional):
0.48173192 0.42884134 0.38087776 1 1 O
0.48027477 0.91847235 0.37891998 1 2 O
0.98567206 0.17207532 0.37733617 1 3 O
1.03307702 0.65860780 0.38967890 1 4 O
0.65162885 0.17260204 0.37710545 1 5 O
0.65462811 0.67163975 0.38131123 1 6 O
0.82040369 0.42308038 0.37697640 1 7 O
0.82164432 0.92024950 0.37642734 1 8 O
0.16135149 0.44763169 0.39059480 1 9 O
0.15258634 0.91773930 0.38188018 1 10 O
0.31709599 0.17257940 0.37740163 1 11 O
0.30686499 0.66570458 0.38311581 1 12 O
0.64731759 0.34118063 0.36814245 2 13 Zn
0.64911920 0.83695391 0.36646352 2 14 Zn
0.99107205 0.34086289 0.37047086 2 15 Zn
0.99018981 0.82857723 0.36843832 2 16 Zn
0.31758492 0.34193532 0.36822004 2 17 Zn
0.31501449 0.83456731 0.36927787 2 18 Zn
0.48421148 0.08601834 0.36585430 2 19 Zn
0.48735329 0.59043541 0.36912579 2 20 Zn
0.15055543 0.08350215 0.36662358 2 21 Zn
0.14294199 0.57422495 0.35314544 2 22 Zn
0.81867071 0.08900916 0.36552594 2 23 Zn
0.82373169 0.59188425 0.36994682 2 24 Zn
0.64999048 0.33045266 0.32375768 1 25 O
0.65048153 0.82778019 0.32312813 1 26 O
0.98962567 0.33218369 0.32564306 1 27 O
0.98568694 0.82632285 0.32458220 1 28 O
0.31496345 0.33197014 0.32424439 1 29 O
0.31679946 0.82755689 0.32581006 1 30 O
0.48421804 0.07985792 0.32258727 1 31 O
0.48581699 0.58186278 0.32512443 1 32 O
0.15125080 0.07875324 0.32307535 1 33 O
0.14883682 0.58026823 0.31592176 1 34 O
0.81788987 0.08101033 0.32245401 1 35 O
0.82034325 0.58311163 0.32544626 1 36 O
0.81917763 0.41241524 0.31043843 2 37 Zn
0.81835969 0.91245610 0.30981202 2 38 Zn
0.15026774 0.40440002 0.30632256 2 39 Zn
0.15260354 0.91140750 0.30970358 2 40 Zn
0.48452915 0.41359485 0.30977575 2 41 Zn
0.48225194 0.91172626 0.30986142 2 42 Zn
0.65065106 0.16349343 0.30849695 2 43 Zn
0.65246891 0.66069242 0.30868569 2 44 Zn
0.31746222 0.16273850 0.30856699 2 45 Zn
0.33117543 0.66674145 0.30766220 2 46 Zn
0.98501839 0.16476731 0.30925747 2 47 Zn
0.97133995 0.66630030 0.30707850 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.18158223 0.60250995 0.40495784 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 20
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -8.8130 D
Electric field for dipole correction = 0.000000 -0.000000 0.002436 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.1339 -117978.0120 -117978.0924 0.2869 -5.0621
Dipole moment in unit cell = 0.0000 -0.0000 10.6879 D
Electric field for dipole correction = -0.000000 0.000000 -0.002954 Ry/Bohr/e
siesta: 2 -118011.7685 -117975.4876 -117975.5608 1.1000 -3.0137
Dipole moment in unit cell = -0.0000 0.0000 -7.7493 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 3 -117978.8715 -117978.0673 -117978.1935 0.2523 -5.1204
Dipole moment in unit cell = -0.0000 0.0000 -7.4106 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 4 -117978.8386 -117978.0833 -117978.1730 0.2391 -5.1277
Dipole moment in unit cell = -0.0000 0.0000 -7.4543 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 5 -117978.8259 -117978.0879 -117978.1858 0.2372 -5.1256
Dipole moment in unit cell = -0.0000 0.0000 -7.1859 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 6 -117978.7823 -117978.1193 -117978.2144 0.2141 -5.1154
Dipole moment in unit cell = -0.0000 0.0000 -7.2256 D
Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e
siesta: 7 -117978.7453 -117978.1522 -117978.2481 0.1924 -5.0824
Dipole moment in unit cell = -0.0000 0.0000 -6.9495 D
Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e
siesta: 8 -117978.7148 -117978.2011 -117978.2882 0.1498 -5.0381
Dipole moment in unit cell = -0.0000 0.0000 -6.9420 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 9 -117978.6960 -117978.2477 -117978.3342 0.1134 -4.9849
Dipole moment in unit cell = -0.0000 0.0000 -6.8560 D
Electric field for dipole correction = 0.000000 -0.000000 0.001895 Ry/Bohr/e
siesta: 10 -117978.6936 -117978.2973 -117978.3806 0.0690 -4.9338
Dipole moment in unit cell = -0.0000 0.0000 -6.7304 D
Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e
siesta: 11 -117978.6915 -117978.3450 -117978.4251 0.0421 -4.9262
Dipole moment in unit cell = -0.0000 0.0000 -6.5879 D
Electric field for dipole correction = 0.000000 -0.000000 0.001821 Ry/Bohr/e
siesta: 12 -117978.6926 -117978.3637 -117978.4436 0.0383 -4.9322
Dipole moment in unit cell = -0.0000 0.0000 -6.5388 D
Electric field for dipole correction = 0.000000 -0.000000 0.001807 Ry/Bohr/e
siesta: 13 -117978.6905 -117978.3761 -117978.4569 0.0366 -4.9440
Dipole moment in unit cell = -0.0000 0.0000 -6.3367 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 14 -117978.6892 -117978.4332 -117978.5134 0.0284 -4.9783
Dipole moment in unit cell = -0.0000 0.0000 -6.1913 D
Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e
siesta: 15 -117978.6920 -117978.4959 -117978.5769 0.0239 -4.9950
Dipole moment in unit cell = -0.0000 0.0000 -6.2534 D
Electric field for dipole correction = 0.000000 -0.000000 0.001728 Ry/Bohr/e
siesta: 16 -117978.6880 -117978.5073 -117978.5899 0.0219 -4.9986
Dipole moment in unit cell = -0.0000 0.0000 -6.3412 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: 17 -117978.6856 -117978.5491 -117978.6325 0.0174 -4.9933
Dipole moment in unit cell = -0.0000 0.0000 -6.5755 D
Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e
siesta: 18 -117978.6821 -117978.6052 -117978.6884 0.0176 -4.9914
Dipole moment in unit cell = -0.0000 0.0000 -6.6440 D
Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e
siesta: 19 -117978.6815 -117978.6171 -117978.6987 0.0151 -4.9798
Dipole moment in unit cell = -0.0000 0.0000 -6.6333 D
Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e
siesta: 20 -117978.6815 -117978.6215 -117978.7030 0.0117 -4.9804
Dipole moment in unit cell = -0.0000 0.0000 -6.6206 D
Electric field for dipole correction = 0.000000 -0.000000 0.001830 Ry/Bohr/e
siesta: 21 -117978.6813 -117978.6265 -117978.7079 0.0095 -4.9843
Dipole moment in unit cell = -0.0000 0.0000 -6.6101 D
Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e
siesta: 22 -117978.6813 -117978.6329 -117978.7143 0.0070 -4.9862
Dipole moment in unit cell = -0.0000 0.0000 -6.5957 D
Electric field for dipole correction = 0.000000 -0.000000 0.001823 Ry/Bohr/e
siesta: 23 -117978.6813 -117978.6351 -117978.7164 0.0069 -4.9866
Dipole moment in unit cell = -0.0000 0.0000 -6.5849 D
Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e
siesta: 24 -117978.6812 -117978.6371 -117978.7185 0.0065 -4.9881
Dipole moment in unit cell = -0.0000 0.0000 -6.6145 D
Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e
siesta: 25 -117978.6808 -117978.6486 -117978.7302 0.0052 -4.9879
Dipole moment in unit cell = -0.0000 0.0000 -6.5999 D
Electric field for dipole correction = 0.000000 -0.000000 0.001824 Ry/Bohr/e
siesta: 26 -117978.6807 -117978.6516 -117978.7332 0.0042 -4.9906
Dipole moment in unit cell = -0.0000 0.0000 -6.5867 D
Electric field for dipole correction = 0.000000 -0.000000 0.001821 Ry/Bohr/e
siesta: 27 -117978.6807 -117978.6542 -117978.7360 0.0042 -4.9918
Dipole moment in unit cell = -0.0000 0.0000 -6.5773 D
Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e
siesta: 28 -117978.6807 -117978.6577 -117978.7395 0.0037 -4.9916
Dipole moment in unit cell = -0.0000 0.0000 -6.5728 D
Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e
siesta: 29 -117978.6807 -117978.6618 -117978.7437 0.0030 -4.9912
Dipole moment in unit cell = -0.0000 0.0000 -6.5717 D
Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e
siesta: 30 -117978.6807 -117978.6621 -117978.7440 0.0028 -4.9909
Dipole moment in unit cell = -0.0000 0.0000 -6.5633 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: 31 -117978.6806 -117978.6627 -117978.7446 0.0026 -4.9915
Dipole moment in unit cell = -0.0000 0.0000 -6.5667 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 32 -117978.6805 -117978.6706 -117978.7526 0.0022 -4.9920
Dipole moment in unit cell = -0.0000 0.0000 -6.5584 D
Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e
siesta: 33 -117978.6806 -117978.6746 -117978.7566 0.0017 -4.9926
Dipole moment in unit cell = -0.0000 0.0000 -6.5669 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 34 -117978.6808 -117978.6763 -117978.7584 0.0010 -4.9907
Dipole moment in unit cell = -0.0000 0.0000 -6.5637 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: 35 -117978.6808 -117978.6773 -117978.7590 0.0008 -4.9908
Dipole moment in unit cell = -0.0000 0.0000 -6.5661 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 36 -117978.6808 -117978.6783 -117978.7601 0.0007 -4.9902
Dipole moment in unit cell = -0.0000 0.0000 -6.5656 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 37 -117978.6808 -117978.6786 -117978.7603 0.0006 -4.9902
Dipole moment in unit cell = -0.0000 0.0000 -6.5651 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 38 -117978.6808 -117978.6782 -117978.7599 0.0005 -4.9902
Dipole moment in unit cell = -0.0000 0.0000 -6.5661 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 39 -117978.6808 -117978.6780 -117978.7597 0.0005 -4.9905
Dipole moment in unit cell = -0.0000 0.0000 -6.5652 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 40 -117978.6809 -117978.6780 -117978.7598 0.0005 -4.9907
Dipole moment in unit cell = -0.0000 0.0000 -6.5643 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: E_KS(eV) = -117978.6789
siesta: Atomic forces (eV/Ang):
1 0.023994 -0.795901 -0.392003
2 0.542195 0.231979 -0.515536
3 0.227440 0.006416 -0.151367
4 -1.499237 0.828747 -1.286556
5 -0.129270 -0.236761 -0.340430
6 0.233536 0.286425 -0.435221
7 0.125964 0.097949 -0.046055
8 0.017370 -0.439353 -0.422084
9 0.267173 0.343834 -0.968757
10 -0.405576 0.192464 -0.595004
11 -0.130466 0.061798 -0.361771
12 0.557488 -0.306997 -0.000600
13 0.042396 0.003933 0.021195
14 0.227907 0.145327 0.352488
15 -0.043761 -0.229216 0.122809
16 0.198791 0.602280 0.447253
17 0.341614 -0.159707 0.417143
18 0.076124 0.618494 0.078025
19 -0.003055 0.103839 0.400723
20 0.307286 0.065923 0.121402
21 0.163192 -0.326496 0.487851
22 -0.192225 -0.079011 3.228611
23 -0.095212 -0.264097 0.392512
24 -0.326744 -0.229191 0.227393
25 0.079906 0.001848 -0.003357
26 -0.000085 0.046460 0.070862
27 0.055453 0.176338 -0.031456
28 0.074201 -0.087291 0.270228
29 -0.024295 0.131331 0.135450
30 -0.023958 -0.231001 -0.191525
31 -0.025539 0.037373 0.014100
32 -0.156356 -0.049423 -0.018150
33 0.003215 0.065995 0.019175
34 0.363451 0.210098 -1.013392
35 0.009004 0.010916 -0.052403
36 -0.058240 -0.144683 0.147722
37 -0.051167 0.034224 0.407322
38 -0.037424 -0.024046 0.079431
39 0.060335 -0.644472 1.216390
40 -0.157949 0.042955 0.042724
41 -0.082071 -0.111519 0.108283
42 0.157528 0.054944 -0.026639
43 0.028687 0.080979 0.216978
44 -0.091176 0.260455 0.385794
45 -0.005203 0.162144 0.376188
46 -0.313620 0.283451 -0.101735
47 0.001839 0.044759 0.184522
48 0.210091 0.285984 -0.014375
49 0.089620 0.067362 0.691866
50 0.059248 -0.095889 0.409163
51 0.002223 -0.017556 -1.148226
52 0.022781 -0.096327 0.461884
53 -0.076980 0.070304 0.468352
54 -0.082467 -0.094771 0.435467
55 -0.016271 0.027367 0.371040
56 0.018384 -0.101739 0.620292
57 0.049037 0.116449 0.544575
58 -0.094697 0.025453 -0.099506
59 -0.040627 0.093866 0.474521
60 0.098228 0.032288 0.261619
61 -0.024189 0.018245 0.078791
62 -0.064645 -0.058363 -0.116218
63 0.044297 0.009161 0.048070
64 0.051434 -0.031733 -0.108597
65 -0.011478 0.011632 0.047748
66 0.022209 0.103362 0.064315
67 0.143723 -0.116084 -0.230290
68 0.017424 0.069139 -0.185981
69 -0.156245 -0.137994 -0.232201
70 -0.020885 0.088688 -0.161373
71 0.016125 -0.076480 -0.062999
72 0.006338 0.061231 -0.060264
73 0.006925 0.003215 -0.028682
74 0.008361 0.009811 0.006804
75 -0.006642 0.004211 -0.019086
76 -0.004741 0.009007 0.012783
77 0.004027 0.002736 -0.013532
78 0.001811 -0.002328 0.068177
79 -0.013711 0.020397 0.056819
80 -0.008531 -0.018478 0.033274
81 0.016196 0.023008 0.044116
82 0.010063 -0.018810 0.034896
83 0.000505 0.015359 0.030427
84 -0.000393 -0.017196 0.040103
85 -0.005552 0.022665 0.082804
86 -0.016930 0.051142 0.055860
87 0.001713 0.026021 0.083649
88 0.013766 0.051374 0.062212
89 0.001691 0.026237 0.093061
90 0.000194 0.041652 0.074688
91 -0.001935 -0.033166 -0.137877
92 -0.000330 -0.012359 -0.120507
93 -0.007719 -0.020975 -0.120146
94 -0.001173 -0.009991 -0.114507
95 0.008754 -0.021510 -0.124704
96 0.000961 -0.006095 -0.112763
97 -0.000971 0.026208 0.160575
98 -0.002480 0.017354 0.167809
99 0.001495 0.026614 0.160082
100 0.003920 0.018186 0.167783
101 -0.000009 0.023921 0.156723
102 0.000205 0.019007 0.163119
103 0.004050 -0.016717 0.022248
104 0.003015 -0.021548 0.018172
105 -0.003522 -0.016801 0.021340
106 -0.001774 -0.020702 0.016216
107 -0.000136 -0.013590 0.027867
108 -0.000086 -0.019271 0.020314
109 0.001579 -0.170082 -0.169293
110 0.002330 -0.167792 -0.173411
111 -0.000386 -0.169411 -0.170032
112 -0.000236 -0.165739 -0.176662
113 -0.002260 -0.168418 -0.169909
114 -0.003051 -0.168242 -0.173269
115 -0.002749 0.065257 -0.205243
116 -0.002052 0.073182 -0.204473
117 -0.000117 0.065308 -0.202455
118 -0.000647 0.070166 -0.204294
119 0.002533 0.062910 -0.206433
120 0.000814 0.072672 -0.204042
121 -0.000655 0.067748 -0.342301
122 -0.000837 0.065655 -0.338863
123 0.000460 0.068674 -0.336854
124 0.000876 0.066549 -0.335574
125 0.000105 0.067634 -0.349598
126 0.000183 0.064004 -0.349928
127 -0.000055 -0.029909 -0.205264
128 -0.000128 -0.030546 -0.207579
129 0.000059 -0.030759 -0.210209
130 0.000102 -0.031011 -0.209782
131 0.000018 -0.028633 -0.196908
132 -0.000039 -0.028878 -0.196027
133 -0.382642 -1.617330 -2.226064
----------------------------------------
Tot 0.220358 -0.700291 -1.098143
----------------------------------------
Max 3.228611
Res 0.319398 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.228611 constrained
Stress-tensor-Voigt (kbar): -14.89 -14.08 -5.12 0.40 0.60 0.66
(Free)E + p*V (eV/cell) -117941.1554
Target enthalpy (eV/cell) -117978.7606
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.742 1.862 -0.030 1.613 1.897 1.663 -0.071 -0.141 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.717 1.859 -0.027 1.637 1.874 1.624 -0.075 -0.132 -0.071
0.006 0.006 0.004 0.006 0.006
3 6.725 1.853 -0.026 1.649 1.890 1.614 -0.072 -0.134 -0.075
0.006 0.006 0.004 0.005 0.006
4 6.701 1.815 -0.014 1.746 1.625 1.764 -0.079 -0.076 -0.102
0.005 0.004 0.003 0.007 0.005
5 6.707 1.857 -0.025 1.636 1.864 1.623 -0.073 -0.131 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.724 1.862 -0.029 1.604 1.900 1.641 -0.075 -0.135 -0.071
0.006 0.006 0.004 0.006 0.005
7 6.747 1.845 -0.026 1.633 1.914 1.646 -0.075 -0.140 -0.076
0.006 0.005 0.003 0.006 0.006
8 6.706 1.854 -0.024 1.634 1.866 1.629 -0.074 -0.131 -0.073
0.006 0.006 0.003 0.005 0.006
9 6.640 1.816 -0.005 1.675 1.611 1.739 -0.077 -0.072 -0.071
0.004 0.006 0.003 0.003 0.006
10 6.724 1.869 -0.030 1.661 1.880 1.601 -0.078 -0.137 -0.070
0.006 0.006 0.004 0.006 0.006
11 6.708 1.856 -0.025 1.645 1.870 1.613 -0.072 -0.131 -0.075
0.006 0.006 0.004 0.005 0.006
12 6.758 1.823 -0.025 1.752 1.683 1.778 -0.090 -0.088 -0.100
0.007 0.005 0.004 0.006 0.005
25 6.787 1.860 -0.040 1.746 1.747 1.740 -0.098 -0.106 -0.095
0.006 0.007 0.005 0.007 0.006
26 6.793 1.860 -0.041 1.749 1.750 1.746 -0.100 -0.106 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.767 1.861 -0.037 1.751 1.716 1.736 -0.099 -0.099 -0.094
0.006 0.007 0.006 0.007 0.006
28 6.782 1.860 -0.039 1.750 1.724 1.754 -0.098 -0.101 -0.100
0.006 0.007 0.006 0.007 0.006
29 6.776 1.859 -0.038 1.758 1.721 1.742 -0.101 -0.100 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.785 1.860 -0.040 1.749 1.733 1.751 -0.098 -0.103 -0.099
0.006 0.007 0.006 0.007 0.006
31 6.800 1.861 -0.042 1.754 1.749 1.752 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.007 0.006
32 6.786 1.861 -0.040 1.749 1.738 1.744 -0.099 -0.104 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.794 1.860 -0.041 1.750 1.749 1.746 -0.098 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
34 6.814 1.876 -0.051 1.805 1.652 1.793 -0.114 -0.073 -0.113
0.007 0.009 0.007 0.009 0.007
35 6.802 1.861 -0.043 1.756 1.750 1.751 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.775 1.862 -0.039 1.753 1.719 1.743 -0.099 -0.100 -0.095
0.006 0.007 0.006 0.007 0.006
49 6.812 1.855 -0.041 1.761 1.751 1.762 -0.102 -0.104 -0.103
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.849 1.857 -0.048 1.788 1.757 1.782 -0.112 -0.100 -0.112
0.007 0.008 0.006 0.009 0.007
52 6.818 1.855 -0.042 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.753 1.765 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.042 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.819 1.856 -0.042 1.763 1.758 1.764 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.815 1.856 -0.042 1.763 1.755 1.761 -0.103 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.813 1.856 -0.041 1.758 1.756 1.763 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.833 1.856 -0.044 1.771 1.762 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.761 1.758 1.765 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.827 1.856 -0.043 1.768 1.759 1.770 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.762 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.767 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.153 0.357 0.227 1.962 1.977 1.965 1.977 1.953 0.011
0.008 0.011 0.008 0.010 0.229 0.229 0.230
14 11.179 0.367 0.230 1.965 1.970 1.967 1.973 1.956 0.010
0.009 0.011 0.009 0.010 0.229 0.237 0.238
15 11.200 0.408 0.210 1.966 1.978 1.971 1.981 1.962 0.009
0.008 0.009 0.007 0.008 0.239 0.232 0.212
16 11.223 0.423 0.205 1.960 1.978 1.972 1.974 1.974 0.008
0.008 0.010 0.009 0.008 0.214 0.235 0.244
17 11.221 0.418 0.209 1.969 1.973 1.972 1.979 1.964 0.008
0.009 0.010 0.007 0.008 0.242 0.237 0.216
18 11.162 0.341 0.240 1.956 1.976 1.970 1.972 1.966 0.009
0.008 0.010 0.009 0.009 0.219 0.238 0.241
19 11.159 0.352 0.234 1.953 1.973 1.964 1.973 1.962 0.010
0.009 0.012 0.009 0.011 0.234 0.232 0.231
20 11.170 0.356 0.231 1.972 1.975 1.973 1.975 1.955 0.009
0.007 0.010 0.008 0.008 0.229 0.237 0.226
21 11.165 0.360 0.229 1.947 1.974 1.966 1.974 1.969 0.010
0.009 0.011 0.009 0.010 0.235 0.233 0.228
22 11.231 0.443 0.260 1.984 1.977 1.934 1.977 1.985 0.004
0.012 0.008 0.011 0.004 0.220 0.205 0.208
23 11.142 0.336 0.239 1.951 1.973 1.962 1.972 1.961 0.011
0.010 0.012 0.009 0.011 0.233 0.232 0.230
24 11.216 0.422 0.208 1.972 1.980 1.974 1.979 1.960 0.008
0.007 0.010 0.007 0.008 0.233 0.233 0.216
37 11.219 0.422 0.193 1.976 1.980 1.975 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.238
38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.224 0.229
39 11.176 0.308 0.263 1.978 1.978 1.967 1.978 1.975 0.004
0.004 0.006 0.006 0.005 0.225 0.238 0.241
40 11.200 0.392 0.207 1.975 1.979 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.226 0.230
41 11.207 0.395 0.206 1.976 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.226 0.238
42 11.197 0.379 0.214 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.232
43 11.186 0.372 0.216 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.232 0.223 0.232
44 11.209 0.394 0.208 1.977 1.978 1.975 1.977 1.974 0.005
0.006 0.008 0.006 0.005 0.233 0.226 0.236
45 11.197 0.388 0.209 1.975 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.235
46 11.195 0.357 0.233 1.976 1.979 1.973 1.978 1.977 0.006
0.005 0.007 0.005 0.005 0.233 0.232 0.229
47 11.201 0.390 0.209 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.235
48 11.182 0.321 0.253 1.976 1.978 1.972 1.977 1.977 0.005
0.005 0.006 0.005 0.005 0.234 0.237 0.230
61 11.168 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
62 11.177 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.232
63 11.168 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.175 0.328 0.240 1.976 1.980 1.973 1.981 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.233 0.232
65 11.170 0.330 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.232
66 11.146 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.231
67 11.173 0.338 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.178 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.228
70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.231
71 11.172 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.228
72 11.172 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.996 0.621 0.029 0.226 0.203 0.226 0.100 0.062 0.086
0.103 0.077 0.085 0.074 0.104
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1273 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (fractional):
0.48187701 0.42835140 0.38034664 1 1 O
0.48073096 0.91875919 0.37851319 1 2 O
0.98550389 0.17200027 0.37703213 1 3 O
1.02958578 0.65954906 0.38870372 1 4 O
0.65166639 0.17242180 0.37683009 1 5 O
0.65457814 0.67162181 0.38079540 1 6 O
0.82027100 0.42287486 0.37666818 1 7 O
0.82138059 0.92048393 0.37616702 1 8 O
0.16063602 0.44550998 0.38951840 1 9 O
0.15236431 0.91792933 0.38129533 1 10 O
0.31713422 0.17234016 0.37711447 1 11 O
0.30753762 0.66610228 0.38268091 1 12 O
0.64763197 0.34099256 0.36782954 2 13 Zn
0.64927479 0.83701580 0.36625466 2 14 Zn
0.99054716 0.34058292 0.37001880 2 15 Zn
0.98976568 0.82919710 0.36806017 2 16 Zn
0.31758615 0.34152645 0.36785913 2 17 Zn
0.31507366 0.83494614 0.36885846 2 18 Zn
0.48424988 0.08610439 0.36569112 2 19 Zn
0.48741602 0.59029945 0.36870130 2 20 Zn
0.15054724 0.08382252 0.36640157 2 21 Zn
0.14291281 0.57470750 0.35351373 2 22 Zn
0.81862144 0.08889701 0.36539600 2 23 Zn
0.82329343 0.59167025 0.36948990 2 24 Zn
0.65004670 0.33037101 0.32358163 1 25 O
0.65052482 0.82784200 0.32299831 1 26 O
0.98926214 0.33199011 0.32534885 1 27 O
0.98558585 0.82649638 0.32434981 1 28 O
0.31520296 0.33174229 0.32403545 1 29 O
0.31687260 0.82760864 0.32551460 1 30 O
0.48421074 0.07992481 0.32245591 1 31 O
0.48572909 0.58182357 0.32483103 1 32 O
0.15127436 0.07890431 0.32292220 1 33 O
0.14890701 0.58029117 0.31602343 1 34 O
0.81786232 0.08097859 0.32234271 1 35 O
0.82015933 0.58297026 0.32513194 1 36 O
0.81906584 0.41244451 0.31033161 2 37 Zn
0.81834743 0.91248195 0.30975799 2 38 Zn
0.15031962 0.40494079 0.30640652 2 39 Zn
0.15256294 0.91144220 0.30964190 2 40 Zn
0.48452956 0.41358824 0.30970711 2 41 Zn
0.48230555 0.91177369 0.30980038 2 42 Zn
0.65066698 0.16343563 0.30842966 2 43 Zn
0.65239040 0.66074297 0.30859814 2 44 Zn
0.31748248 0.16275063 0.30849159 2 45 Zn
0.33036209 0.66656674 0.30756031 2 46 Zn
0.98498337 0.16465432 0.30914009 2 47 Zn
0.97220715 0.66611848 0.30704411 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.18602988 0.60457894 0.40544543 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 21
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -4.5565 D
Electric field for dipole correction = 0.000000 -0.000000 0.001259 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.1111 -117978.9234 -117979.0052 0.3432 -4.9034
Dipole moment in unit cell = -0.0000 0.0000 -75.1245 D
Electric field for dipole correction = 0.000000 -0.000000 0.020765 Ry/Bohr/e
siesta: 2 -119344.5706 -117957.8350 -117957.9318 7.3676 -1.4817
Dipole moment in unit cell = -0.0000 0.0000 -5.2379 D
Electric field for dipole correction = 0.000000 -0.000000 0.001448 Ry/Bohr/e
siesta: 3 -117978.8951 -117978.8840 -117978.9856 0.2527 -4.8821
Dipole moment in unit cell = -0.0000 0.0000 -5.5066 D
Electric field for dipole correction = 0.000000 -0.000000 0.001522 Ry/Bohr/e
siesta: 4 -117978.8492 -117978.8618 -117978.9536 0.2243 -4.8754
Dipole moment in unit cell = -0.0000 0.0000 -5.9855 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: 5 -117978.7956 -117978.8136 -117978.9007 0.1720 -4.8718
Dipole moment in unit cell = -0.0000 0.0000 -6.1743 D
Electric field for dipole correction = 0.000000 -0.000000 0.001707 Ry/Bohr/e
siesta: 6 -117978.7780 -117978.7881 -117978.8686 0.1422 -4.8837
Dipole moment in unit cell = -0.0000 0.0000 -6.3104 D
Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e
siesta: 7 -117978.7462 -117978.7320 -117978.8105 0.0753 -4.9692
Dipole moment in unit cell = -0.0000 0.0000 -6.2087 D
Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e
siesta: 8 -117978.7427 -117978.7184 -117978.7953 0.0655 -5.0077
Dipole moment in unit cell = -0.0000 0.0000 -6.3461 D
Electric field for dipole correction = 0.000000 -0.000000 0.001754 Ry/Bohr/e
siesta: 9 -117978.7382 -117978.7014 -117978.7826 0.0636 -4.9978
Dipole moment in unit cell = -0.0000 0.0000 -6.5691 D
Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e
siesta: 10 -117978.7356 -117978.6505 -117978.7303 0.0495 -4.9967
Dipole moment in unit cell = -0.0000 0.0000 -6.5562 D
Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e
siesta: 11 -117978.7355 -117978.6454 -117978.7276 0.0475 -5.0024
Dipole moment in unit cell = -0.0000 0.0000 -6.6063 D
Electric field for dipole correction = 0.000000 -0.000000 0.001826 Ry/Bohr/e
siesta: 12 -117978.7353 -117978.5998 -117978.6813 0.0409 -4.9956
Dipole moment in unit cell = -0.0000 0.0000 -6.6135 D
Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e
siesta: 13 -117978.7354 -117978.6009 -117978.6858 0.0424 -4.9955
Dipole moment in unit cell = -0.0000 0.0000 -6.5162 D
Electric field for dipole correction = 0.000000 -0.000000 0.001801 Ry/Bohr/e
siesta: 14 -117978.7345 -117978.5181 -117978.6031 0.0306 -4.9924
Dipole moment in unit cell = -0.0000 0.0000 -6.2499 D
Electric field for dipole correction = 0.000000 -0.000000 0.001727 Ry/Bohr/e
siesta: 15 -117978.7369 -117978.3067 -117978.3899 0.0206 -5.0163
Dipole moment in unit cell = -0.0000 0.0000 -6.3311 D
Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e
siesta: 16 -117978.7347 -117978.2473 -117978.3322 0.0153 -4.9881
Dipole moment in unit cell = -0.0000 0.0000 -6.2757 D
Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e
siesta: 17 -117978.7348 -117978.2234 -117978.3067 0.0096 -4.9893
Dipole moment in unit cell = -0.0000 0.0000 -6.2756 D
Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e
siesta: 18 -117978.7346 -117978.2184 -117978.3016 0.0084 -4.9882
Dipole moment in unit cell = -0.0000 0.0000 -6.3086 D
Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e
siesta: 19 -117978.7336 -117978.2485 -117978.3314 0.0050 -4.9824
Dipole moment in unit cell = -0.0000 0.0000 -6.3293 D
Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e
siesta: 20 -117978.7331 -117978.2792 -117978.3612 0.0048 -4.9802
Dipole moment in unit cell = -0.0000 0.0000 -6.3641 D
Electric field for dipole correction = 0.000000 -0.000000 0.001759 Ry/Bohr/e
siesta: 21 -117978.7328 -117978.3220 -117978.4039 0.0058 -4.9784
Dipole moment in unit cell = -0.0000 0.0000 -6.3705 D
Electric field for dipole correction = 0.000000 -0.000000 0.001761 Ry/Bohr/e
siesta: 22 -117978.7327 -117978.3349 -117978.4167 0.0061 -4.9781
Dipole moment in unit cell = -0.0000 0.0000 -6.3754 D
Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e
siesta: 23 -117978.7327 -117978.3688 -117978.4504 0.0063 -4.9769
Dipole moment in unit cell = -0.0000 0.0000 -6.3688 D
Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e
siesta: 24 -117978.7327 -117978.4765 -117978.5580 0.0036 -4.9746
Dipole moment in unit cell = -0.0000 0.0000 -6.3800 D
Electric field for dipole correction = 0.000000 -0.000000 0.001763 Ry/Bohr/e
siesta: 25 -117978.7326 -117978.5433 -117978.6247 0.0031 -4.9725
Dipole moment in unit cell = -0.0000 0.0000 -6.3878 D
Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e
siesta: 26 -117978.7326 -117978.5744 -117978.6556 0.0012 -4.9695
Dipole moment in unit cell = -0.0000 0.0000 -6.3893 D
Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e
siesta: 27 -117978.7326 -117978.5779 -117978.6591 0.0013 -4.9694
Dipole moment in unit cell = -0.0000 0.0000 -6.3952 D
Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e
siesta: 28 -117978.7324 -117978.6346 -117978.7158 0.0017 -4.9689
Dipole moment in unit cell = -0.0000 0.0000 -6.3923 D
Electric field for dipole correction = 0.000000 -0.000000 0.001767 Ry/Bohr/e
siesta: 29 -117978.7324 -117978.6445 -117978.7257 0.0013 -4.9694
Dipole moment in unit cell = -0.0000 0.0000 -6.3882 D
Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e
siesta: 30 -117978.7326 -117978.6863 -117978.7676 0.0007 -4.9689
Dipole moment in unit cell = -0.0000 0.0000 -6.3896 D
Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e
siesta: 31 -117978.7326 -117978.7071 -117978.7884 0.0006 -4.9685
Dipole moment in unit cell = -0.0000 0.0000 -6.3904 D
Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e
siesta: 32 -117978.7326 -117978.7119 -117978.7930 0.0006 -4.9685
Dipole moment in unit cell = -0.0000 0.0000 -6.3931 D
Electric field for dipole correction = 0.000000 -0.000000 0.001767 Ry/Bohr/e
siesta: 33 -117978.7327 -117978.7192 -117978.8003 0.0004 -4.9686
Dipole moment in unit cell = -0.0000 0.0000 -6.3926 D
Electric field for dipole correction = 0.000000 -0.000000 0.001767 Ry/Bohr/e
siesta: E_KS(eV) = -117978.7241
siesta: Atomic forces (eV/Ang):
1 0.000421 -0.726092 -0.317861
2 0.465127 0.158080 -0.463227
3 0.227075 -0.003611 -0.159146
4 -0.413565 0.260171 -0.775963
5 -0.131991 -0.200064 -0.334820
6 0.198237 0.278771 -0.427744
7 0.109155 0.117305 -0.059724
8 0.013283 -0.448682 -0.371521
9 0.350272 0.894855 -0.758542
10 -0.371493 0.177544 -0.570906
11 -0.119648 0.062451 -0.356421
12 0.498716 -0.278364 0.076795
13 0.060711 -0.045387 0.089210
14 0.224434 0.141117 0.288231
15 -0.036947 -0.221757 0.145955
16 0.142455 0.459449 0.421348
17 0.310058 -0.188526 0.474278
18 0.118938 0.737801 0.021370
19 -0.005236 0.101058 0.427113
20 0.376933 0.006763 -0.010302
21 0.154229 -0.271851 0.381514
22 -0.283232 -0.052231 2.826729
23 -0.089799 -0.240740 0.402721
24 -0.287425 -0.238594 0.396486
25 0.073112 0.001196 0.011554
26 -0.006408 0.036830 0.058219
27 0.056123 0.155136 -0.013160
28 0.079404 -0.091979 0.265746
29 -0.042182 0.134839 0.152538
30 -0.027566 -0.239225 -0.142141
31 -0.024839 0.032111 0.013969
32 -0.173640 -0.030639 -0.009814
33 -0.000703 0.051680 0.010847
34 0.370737 0.194117 -0.775217
35 0.011827 0.017059 -0.051188
36 -0.054407 -0.129722 0.137144
37 -0.050212 0.026845 0.332634
38 -0.039872 -0.024531 0.070998
39 0.059682 -0.660949 1.174218
40 -0.165851 0.065390 0.038715
41 -0.076506 -0.122377 0.102705
42 0.169034 0.057946 -0.032079
43 0.031989 0.084316 0.216397
44 -0.081317 0.264281 0.357541
45 -0.003088 0.150666 0.376509
46 -0.296315 0.248640 -0.062507
47 0.001038 0.029872 0.213856
48 0.149983 0.269476 0.017797
49 0.085157 0.065527 0.648876
50 0.056574 -0.091628 0.379285
51 0.002550 -0.018027 -1.114783
52 0.023611 -0.094106 0.430733
53 -0.074098 0.070066 0.433881
54 -0.080829 -0.092428 0.407175
55 -0.015555 0.026819 0.344593
56 0.015233 -0.096981 0.581832
57 0.046345 0.110374 0.506324
58 -0.087050 0.025374 -0.134136
59 -0.038845 0.089904 0.440215
60 0.090376 0.033197 0.211451
61 -0.023715 0.015714 0.075691
62 -0.062905 -0.057014 -0.111611
63 0.042165 0.008953 0.045891
64 0.053377 -0.032758 -0.107295
65 -0.009898 0.011795 0.045733
66 0.018971 0.094975 0.056572
67 0.136403 -0.112567 -0.224043
68 0.017521 0.070065 -0.186247
69 -0.148929 -0.131930 -0.225633
70 -0.022530 0.086163 -0.159082
71 0.016452 -0.073461 -0.064371
72 0.007732 0.059524 -0.061364
73 0.006705 0.003542 -0.028612
74 0.007990 0.010074 0.005816
75 -0.006291 0.004140 -0.018999
76 -0.004865 0.009451 0.012472
77 0.003871 0.002649 -0.013712
78 0.002300 -0.001335 0.064206
79 -0.012906 0.019506 0.054838
80 -0.008152 -0.018247 0.033715
81 0.015486 0.021732 0.042692
82 0.009896 -0.018186 0.034313
83 0.000410 0.014592 0.029913
84 -0.000649 -0.016817 0.039350
85 -0.005398 0.023410 0.082242
86 -0.016101 0.050185 0.056527
87 0.001574 0.026939 0.083582
88 0.012721 0.050209 0.062022
89 0.001688 0.026602 0.092406
90 0.000396 0.041256 0.074787
91 -0.001813 -0.032358 -0.136477
92 -0.000628 -0.012361 -0.120687
93 -0.007286 -0.020836 -0.119827
94 -0.001126 -0.010234 -0.114597
95 0.008186 -0.021623 -0.124478
96 0.001225 -0.006186 -0.113086
97 -0.000926 0.026062 0.161024
98 -0.002284 0.017671 0.167997
99 0.001437 0.026478 0.160511
100 0.003753 0.018484 0.167882
101 -0.000002 0.023879 0.157304
102 0.000156 0.019210 0.163510
103 0.003930 -0.016840 0.022593
104 0.002989 -0.021542 0.018784
105 -0.003397 -0.016866 0.021669
106 -0.001787 -0.020723 0.016876
107 -0.000145 -0.013759 0.027860
108 -0.000051 -0.019272 0.020949
109 0.001528 -0.169932 -0.169742
110 0.002242 -0.167746 -0.173717
111 -0.000392 -0.169249 -0.170461
112 -0.000261 -0.165807 -0.176726
113 -0.002206 -0.168287 -0.170358
114 -0.002936 -0.168181 -0.173536
115 -0.002632 0.065361 -0.205448
116 -0.002041 0.072886 -0.204752
117 -0.000115 0.065391 -0.202746
118 -0.000622 0.069958 -0.204635
119 0.002414 0.063020 -0.206616
120 0.000786 0.072380 -0.204378
121 -0.000634 0.067739 -0.341937
122 -0.000787 0.065752 -0.338541
123 0.000445 0.068671 -0.336502
124 0.000847 0.066663 -0.335252
125 0.000107 0.067573 -0.349248
126 0.000193 0.064130 -0.349610
127 -0.000056 -0.029970 -0.205535
128 -0.000118 -0.030588 -0.207866
129 0.000058 -0.030821 -0.210481
130 0.000093 -0.031055 -0.210068
131 0.000020 -0.028709 -0.197187
132 -0.000038 -0.028925 -0.196312
133 -1.581573 -1.578355 -2.843252
----------------------------------------
Tot -0.055927 -0.821220 -1.269004
----------------------------------------
Max 2.843252
Res 0.311307 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.843252 constrained
Stress-tensor-Voigt (kbar): -14.89 -14.17 -5.58 0.21 0.58 0.91
(Free)E + p*V (eV/cell) -117940.5986
Target enthalpy (eV/cell) -117978.8053
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.744 1.861 -0.030 1.617 1.901 1.661 -0.072 -0.141 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.720 1.858 -0.027 1.637 1.877 1.627 -0.076 -0.133 -0.072
0.006 0.006 0.004 0.006 0.006
3 6.727 1.852 -0.026 1.648 1.893 1.615 -0.073 -0.135 -0.075
0.006 0.006 0.004 0.006 0.006
4 6.668 1.816 -0.010 1.738 1.615 1.725 -0.077 -0.073 -0.090
0.005 0.004 0.003 0.007 0.005
5 6.708 1.857 -0.025 1.636 1.869 1.622 -0.073 -0.131 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.727 1.861 -0.029 1.607 1.901 1.643 -0.076 -0.136 -0.071
0.006 0.006 0.004 0.006 0.005
7 6.748 1.845 -0.026 1.633 1.915 1.645 -0.075 -0.140 -0.076
0.006 0.005 0.003 0.006 0.006
8 6.709 1.854 -0.024 1.632 1.869 1.631 -0.074 -0.131 -0.074
0.006 0.006 0.003 0.005 0.006
9 6.627 1.824 -0.006 1.652 1.610 1.739 -0.071 -0.072 -0.072
0.004 0.006 0.003 0.004 0.006
10 6.728 1.867 -0.030 1.658 1.885 1.607 -0.078 -0.139 -0.071
0.006 0.006 0.004 0.006 0.006
11 6.710 1.856 -0.025 1.645 1.873 1.612 -0.072 -0.132 -0.075
0.006 0.006 0.004 0.005 0.006
12 6.764 1.827 -0.028 1.758 1.677 1.785 -0.092 -0.088 -0.102
0.007 0.005 0.004 0.006 0.005
25 6.789 1.860 -0.040 1.747 1.748 1.741 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.794 1.860 -0.041 1.750 1.751 1.746 -0.100 -0.106 -0.099
0.006 0.007 0.005 0.008 0.006
27 6.770 1.860 -0.037 1.752 1.720 1.737 -0.099 -0.100 -0.094
0.006 0.007 0.006 0.007 0.006
28 6.785 1.860 -0.040 1.751 1.728 1.755 -0.098 -0.102 -0.100
0.006 0.007 0.006 0.007 0.006
29 6.780 1.859 -0.039 1.758 1.724 1.742 -0.101 -0.101 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.788 1.860 -0.040 1.751 1.735 1.752 -0.099 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.801 1.860 -0.042 1.755 1.750 1.752 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.007 0.006
32 6.789 1.861 -0.041 1.751 1.740 1.746 -0.099 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.795 1.860 -0.041 1.750 1.751 1.747 -0.098 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
34 6.816 1.875 -0.051 1.804 1.659 1.792 -0.114 -0.076 -0.113
0.007 0.009 0.007 0.009 0.007
35 6.803 1.861 -0.043 1.757 1.751 1.752 -0.101 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.778 1.861 -0.039 1.753 1.723 1.744 -0.099 -0.101 -0.096
0.006 0.008 0.006 0.007 0.006
49 6.813 1.855 -0.041 1.762 1.751 1.762 -0.102 -0.104 -0.103
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.849 1.857 -0.047 1.787 1.757 1.781 -0.112 -0.100 -0.112
0.007 0.008 0.006 0.009 0.007
52 6.819 1.855 -0.042 1.769 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.765 1.754 1.765 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.042 1.767 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.819 1.856 -0.042 1.763 1.758 1.764 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.816 1.856 -0.042 1.763 1.756 1.761 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.041 1.759 1.756 1.763 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.833 1.856 -0.044 1.771 1.762 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.042 1.762 1.758 1.765 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.828 1.856 -0.043 1.768 1.760 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.762 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.767 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.152 0.354 0.229 1.961 1.977 1.965 1.977 1.953 0.011
0.009 0.011 0.008 0.010 0.229 0.230 0.230
14 11.176 0.362 0.231 1.964 1.971 1.966 1.973 1.955 0.010
0.009 0.011 0.009 0.010 0.230 0.237 0.238
15 11.197 0.403 0.211 1.965 1.978 1.971 1.981 1.961 0.009
0.008 0.010 0.007 0.008 0.239 0.233 0.213
16 11.220 0.418 0.207 1.960 1.978 1.971 1.974 1.973 0.008
0.008 0.010 0.009 0.008 0.216 0.236 0.244
17 11.218 0.413 0.211 1.968 1.973 1.971 1.979 1.964 0.008
0.009 0.010 0.007 0.008 0.242 0.237 0.217
18 11.162 0.340 0.240 1.957 1.976 1.969 1.972 1.966 0.009
0.008 0.010 0.009 0.009 0.218 0.238 0.242
19 11.157 0.349 0.236 1.952 1.973 1.964 1.973 1.961 0.010
0.009 0.012 0.009 0.011 0.234 0.232 0.232
20 11.169 0.354 0.232 1.972 1.975 1.973 1.975 1.956 0.009
0.007 0.009 0.008 0.008 0.229 0.237 0.225
21 11.162 0.356 0.231 1.947 1.974 1.966 1.974 1.967 0.010
0.009 0.011 0.009 0.010 0.235 0.234 0.228
22 11.229 0.437 0.261 1.983 1.976 1.935 1.977 1.985 0.004
0.011 0.008 0.010 0.004 0.223 0.205 0.209
23 11.140 0.333 0.242 1.951 1.973 1.961 1.972 1.960 0.011
0.010 0.012 0.010 0.011 0.233 0.233 0.230
24 11.214 0.418 0.208 1.972 1.980 1.973 1.979 1.959 0.008
0.007 0.010 0.007 0.008 0.233 0.234 0.218
37 11.215 0.415 0.196 1.976 1.980 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.238
38 11.187 0.375 0.215 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.224 0.229
39 11.174 0.307 0.262 1.978 1.978 1.968 1.978 1.975 0.004
0.004 0.006 0.006 0.005 0.225 0.238 0.240
40 11.197 0.387 0.210 1.975 1.979 1.973 1.978 1.975 0.006
0.006 0.007 0.005 0.006 0.235 0.226 0.230
41 11.203 0.390 0.209 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.226 0.237
42 11.194 0.375 0.217 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
43 11.184 0.369 0.218 1.975 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.232 0.223 0.232
44 11.206 0.390 0.210 1.977 1.978 1.975 1.977 1.974 0.005
0.006 0.008 0.006 0.006 0.233 0.226 0.236
45 11.195 0.383 0.211 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.234
46 11.192 0.353 0.234 1.976 1.979 1.973 1.978 1.977 0.006
0.005 0.007 0.005 0.005 0.233 0.232 0.229
47 11.198 0.386 0.211 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.235
48 11.179 0.319 0.254 1.976 1.978 1.972 1.978 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.236 0.230
61 11.167 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.228 0.232
62 11.177 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.232 0.234 0.232
63 11.168 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.175 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.233 0.232
65 11.170 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.232
66 11.147 0.308 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.222 0.231
67 11.173 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.178 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.228
70 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
71 11.172 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.228
72 11.172 0.343 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.043 0.708 0.025 0.228 0.202 0.225 0.096 0.059 0.089
0.095 0.068 0.082 0.068 0.099
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0424
* Maximum dynamic memory allocated = 1279 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (fractional):
0.48162623 0.42818754 0.38116373 1 1 O
0.48068963 0.91848260 0.37906753 1 2 O
0.98616115 0.17212531 0.37750730 1 3 O
1.03497026 0.65828073 0.39014142 1 4 O
0.65138870 0.17245505 0.37719842 1 5 O
0.65498409 0.67204183 0.38155026 1 6 O
0.82067681 0.42339470 0.37718294 1 7 O
0.82185906 0.91945168 0.37649735 1 8 O
0.16244027 0.45043558 0.39113720 1 9 O
0.15215066 0.91784769 0.38212324 1 10 O
0.31687521 0.17284192 0.37749621 1 11 O
0.30717529 0.66502466 0.38345961 1 12 O
0.64718492 0.34125519 0.36840086 2 13 Zn
0.64936668 0.83710541 0.36671039 2 14 Zn
0.99139733 0.34075876 0.37084975 2 15 Zn
0.99073023 0.82876379 0.36885259 2 16 Zn
0.31808350 0.34197205 0.36863889 2 17 Zn
0.31516272 0.83531891 0.36959229 2 18 Zn
0.48417490 0.08609624 0.36611286 2 19 Zn
0.48791451 0.59054451 0.36943364 2 20 Zn
0.15080989 0.08288802 0.36691043 2 21 Zn
0.14250712 0.57379832 0.35379486 2 22 Zn
0.81856217 0.08875552 0.36575218 2 23 Zn
0.82358996 0.59170826 0.37041076 2 24 Zn
0.65006704 0.33051418 0.32389051 1 25 O
0.65043947 0.82778626 0.32324224 1 26 O
0.98998259 0.33254204 0.32585446 1 27 O
0.98588897 0.82606731 0.32483901 1 28 O
0.31471991 0.33232529 0.32444718 1 29 O
0.31670144 0.82718520 0.32598043 1 30 O
0.48418338 0.07985369 0.32268811 1 31 O
0.48560170 0.58184878 0.32533633 1 32 O
0.15123240 0.07871459 0.32319116 1 33 O
0.14938261 0.58052223 0.31559508 1 34 O
0.81792913 0.08105740 0.32251895 1 35 O
0.82039043 0.58303429 0.32572129 1 36 O
0.81917869 0.41243122 0.31062493 2 37 Zn
0.81830444 0.91240292 0.30987473 2 38 Zn
0.15032585 0.40308147 0.30664294 2 39 Zn
0.15236613 0.91147329 0.30976138 2 40 Zn
0.48440560 0.41342897 0.30985947 2 41 Zn
0.48248494 0.91177232 0.30989572 2 42 Zn
0.65069093 0.16365343 0.30861667 2 43 Zn
0.65239547 0.66102406 0.30886617 2 44 Zn
0.31744239 0.16293980 0.30874473 2 45 Zn
0.33129435 0.66721642 0.30771656 2 46 Zn
0.98504574 0.16489182 0.30941307 2 47 Zn
0.97094581 0.66680954 0.30710950 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17577379 0.59879115 0.40367559 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 22
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -9.2528 D
Electric field for dipole correction = 0.000000 -0.000000 0.002557 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.2829 -117978.3592 -117978.4403 0.2556 -4.9990
Dipole moment in unit cell = 0.0000 -0.0000 11.9954 D
Electric field for dipole correction = -0.000000 0.000000 -0.003316 Ry/Bohr/e
siesta: 2 -118015.9743 -117975.5644 -117975.6374 1.0825 -2.9211
Dipole moment in unit cell = -0.0000 0.0000 -8.4592 D
Electric field for dipole correction = 0.000000 -0.000000 0.002338 Ry/Bohr/e
siesta: 3 -117979.0641 -117978.3895 -117978.5011 0.2372 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.8960 D
Electric field for dipole correction = 0.000000 -0.000000 0.002182 Ry/Bohr/e
siesta: 4 -117979.0016 -117978.4061 -117978.4889 0.2227 -5.0999
Dipole moment in unit cell = -0.0000 0.0000 -7.8482 D
Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e
siesta: 5 -117978.9920 -117978.4101 -117978.5047 0.2202 -5.1042
Dipole moment in unit cell = -0.0000 0.0000 -7.5783 D
Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e
siesta: 6 -117978.9603 -117978.4295 -117978.5234 0.2062 -5.1153
Dipole moment in unit cell = -0.0000 0.0000 -7.4861 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 7 -117978.9342 -117978.4542 -117978.5473 0.1894 -5.1032
Dipole moment in unit cell = -0.0000 0.0000 -6.8966 D
Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e
siesta: 8 -117978.8962 -117978.5144 -117978.6020 0.1338 -5.0671
Dipole moment in unit cell = -0.0000 0.0000 -6.8489 D
Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e
siesta: 9 -117978.8775 -117978.5634 -117978.6533 0.0827 -4.9925
Dipole moment in unit cell = -0.0000 0.0000 -6.8330 D
Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e
siesta: 10 -117978.8870 -117978.5937 -117978.6772 0.0772 -4.9413
Dipole moment in unit cell = -0.0000 0.0000 -6.7031 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 11 -117978.8898 -117978.6183 -117978.6991 0.0386 -4.9342
Dipole moment in unit cell = -0.0000 0.0000 -6.6633 D
Electric field for dipole correction = 0.000000 -0.000000 0.001842 Ry/Bohr/e
siesta: 12 -117978.8904 -117978.6270 -117978.7062 0.0355 -4.9319
Dipole moment in unit cell = -0.0000 0.0000 -6.4951 D
Electric field for dipole correction = 0.000000 -0.000000 0.001795 Ry/Bohr/e
siesta: 13 -117978.8800 -117978.6629 -117978.7432 0.0300 -4.9701
Dipole moment in unit cell = -0.0000 0.0000 -6.4213 D
Electric field for dipole correction = 0.000000 -0.000000 0.001775 Ry/Bohr/e
siesta: 14 -117978.8747 -117978.7065 -117978.7885 0.0320 -4.9956
Dipole moment in unit cell = -0.0000 0.0000 -6.4069 D
Electric field for dipole correction = 0.000000 -0.000000 0.001771 Ry/Bohr/e
siesta: 15 -117978.8726 -117978.7422 -117978.8272 0.0178 -5.0123
Dipole moment in unit cell = -0.0000 0.0000 -6.4260 D
Electric field for dipole correction = 0.000000 -0.000000 0.001776 Ry/Bohr/e
siesta: 16 -117978.8714 -117978.7458 -117978.8320 0.0169 -5.0148
Dipole moment in unit cell = -0.0000 0.0000 -6.5692 D
Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e
siesta: 17 -117978.8684 -117978.7742 -117978.8604 0.0125 -5.0098
Dipole moment in unit cell = -0.0000 0.0000 -6.6660 D
Electric field for dipole correction = 0.000000 -0.000000 0.001842 Ry/Bohr/e
siesta: 18 -117978.8666 -117978.7825 -117978.8667 0.0116 -5.0067
Dipole moment in unit cell = -0.0000 0.0000 -6.7881 D
Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e
siesta: 19 -117978.8653 -117978.8027 -117978.8867 0.0068 -5.0056
Dipole moment in unit cell = -0.0000 0.0000 -6.7807 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 20 -117978.8647 -117978.8067 -117978.8899 0.0076 -5.0066
Dipole moment in unit cell = -0.0000 0.0000 -6.7534 D
Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e
siesta: 21 -117978.8648 -117978.8090 -117978.8927 0.0067 -5.0090
Dipole moment in unit cell = -0.0000 0.0000 -6.7481 D
Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e
siesta: 22 -117978.8650 -117978.8120 -117978.8956 0.0054 -5.0101
Dipole moment in unit cell = -0.0000 0.0000 -6.7637 D
Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e
siesta: 23 -117978.8646 -117978.8185 -117978.9020 0.0040 -5.0153
Dipole moment in unit cell = -0.0000 0.0000 -6.7594 D
Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e
siesta: 24 -117978.8646 -117978.8193 -117978.9028 0.0039 -5.0165
Dipole moment in unit cell = -0.0000 0.0000 -6.7409 D
Electric field for dipole correction = 0.000000 -0.000000 0.001863 Ry/Bohr/e
siesta: 25 -117978.8643 -117978.8280 -117978.9115 0.0047 -5.0192
Dipole moment in unit cell = -0.0000 0.0000 -6.7483 D
Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e
siesta: 26 -117978.8643 -117978.8372 -117978.9210 0.0029 -5.0157
Dipole moment in unit cell = -0.0000 0.0000 -6.7287 D
Electric field for dipole correction = 0.000000 -0.000000 0.001860 Ry/Bohr/e
siesta: 27 -117978.8643 -117978.8413 -117978.9251 0.0024 -5.0156
Dipole moment in unit cell = -0.0000 0.0000 -6.7199 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 28 -117978.8644 -117978.8436 -117978.9276 0.0023 -5.0139
Dipole moment in unit cell = -0.0000 0.0000 -6.7087 D
Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e
siesta: 29 -117978.8645 -117978.8520 -117978.9359 0.0015 -5.0126
Dipole moment in unit cell = -0.0000 0.0000 -6.7207 D
Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e
siesta: 30 -117978.8644 -117978.8535 -117978.9376 0.0014 -5.0118
Dipole moment in unit cell = -0.0000 0.0000 -6.7177 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 31 -117978.8644 -117978.8552 -117978.9392 0.0012 -5.0123
Dipole moment in unit cell = -0.0000 0.0000 -6.7195 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 32 -117978.8643 -117978.8588 -117978.9428 0.0011 -5.0128
Dipole moment in unit cell = -0.0000 0.0000 -6.7241 D
Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e
siesta: 33 -117978.8643 -117978.8598 -117978.9438 0.0009 -5.0125
Dipole moment in unit cell = -0.0000 0.0000 -6.7246 D
Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e
siesta: 34 -117978.8642 -117978.8607 -117978.9446 0.0008 -5.0125
Dipole moment in unit cell = -0.0000 0.0000 -6.7215 D
Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e
siesta: 35 -117978.8644 -117978.8623 -117978.9462 0.0008 -5.0120
Dipole moment in unit cell = -0.0000 0.0000 -6.7166 D
Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e
siesta: 36 -117978.8645 -117978.8636 -117978.9474 0.0005 -5.0118
Dipole moment in unit cell = -0.0000 0.0000 -6.7183 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: E_KS(eV) = -117978.8640
siesta: Atomic forces (eV/Ang):
1 0.096288 -0.636671 -0.387091
2 0.550910 0.265856 -0.470351
3 0.185297 -0.026167 -0.136629
4 -3.213284 1.595093 -1.933975
5 -0.074020 -0.218211 -0.311670
6 0.228152 0.252234 -0.383138
7 0.154388 -0.004627 0.008367
8 0.027580 -0.328047 -0.401709
9 0.062309 -0.784471 -1.296750
10 -0.324730 0.186138 -0.580158
11 -0.131147 0.029917 -0.330973
12 0.351341 -0.303058 -0.046332
13 0.073529 -0.006241 0.007786
14 0.183689 0.106698 0.379284
15 -0.102754 -0.256783 0.181337
16 0.196840 0.550877 0.486379
17 0.309191 -0.187833 0.417266
18 0.030526 0.454737 0.040320
19 -0.022904 0.095096 0.304680
20 0.224586 0.005503 0.106903
21 0.123133 -0.350410 0.510384
22 -0.084989 -0.048625 1.395626
23 -0.049416 -0.238618 0.297235
24 -0.366753 -0.188885 0.069079
25 0.061914 0.002394 0.002180
26 0.009879 0.076341 0.097599
27 -0.026368 0.127814 0.005733
28 0.035802 -0.024506 0.272249
29 0.074518 0.064466 0.178792
30 -0.006120 -0.106168 -0.198173
31 -0.021424 0.041127 0.035673
32 -0.105880 -0.056575 -0.035304
33 0.005631 0.073953 0.039866
34 0.238305 0.099971 0.043698
35 0.008365 -0.001825 -0.018350
36 -0.030425 -0.110180 0.105226
37 -0.033542 0.069104 0.401063
38 0.001364 -0.022813 0.091634
39 0.065364 -0.250104 0.985490
40 -0.122678 -0.003959 0.048135
41 -0.070679 -0.050129 0.098563
42 0.088461 0.040726 -0.008674
43 0.014985 0.059410 0.196741
44 -0.082623 0.163492 0.355079
45 -0.003712 0.133367 0.373422
46 -0.313502 0.265739 -0.074967
47 0.009819 0.053928 0.108925
48 0.251826 0.241233 0.026940
49 0.083689 0.062177 0.736455
50 0.060160 -0.099708 0.438604
51 0.001579 -0.060568 -0.937495
52 0.019049 -0.096225 0.486937
53 -0.071330 0.062607 0.503649
54 -0.079113 -0.094838 0.452242
55 -0.017354 0.023891 0.402906
56 0.020017 -0.097071 0.664035
57 0.047465 0.110417 0.584745
58 -0.116680 0.045847 -0.097728
59 -0.038061 0.088361 0.524910
60 0.119706 0.050969 0.249309
61 -0.022795 0.026424 0.091874
62 -0.062818 -0.061575 -0.098991
63 0.041787 0.017088 0.061285
64 0.044487 -0.026556 -0.090691
65 -0.010010 0.020260 0.060466
66 0.026279 0.080954 0.117746
67 0.120358 -0.102917 -0.213672
68 0.016882 0.054896 -0.177033
69 -0.137832 -0.121737 -0.210561
70 -0.019495 0.079064 -0.158908
71 0.020770 -0.072363 -0.050900
72 0.005698 0.052067 -0.055632
73 0.006440 0.001392 -0.032826
74 0.007216 0.010882 -0.001318
75 -0.006090 0.002601 -0.023747
76 -0.003004 0.008932 0.005021
77 0.003945 0.000730 -0.018604
78 0.001139 0.000917 0.056393
79 -0.009890 0.018440 0.044451
80 -0.008234 -0.015353 0.027667
81 0.012923 0.020634 0.030758
82 0.009589 -0.016415 0.030115
83 -0.000068 0.014204 0.023915
84 -0.000209 -0.015443 0.036428
85 -0.004921 0.026646 0.087164
86 -0.015416 0.048300 0.060926
87 0.001219 0.029595 0.088034
88 0.012191 0.048818 0.068384
89 0.001548 0.028050 0.096562
90 0.000287 0.039290 0.079117
91 -0.002221 -0.033254 -0.129480
92 -0.000058 -0.012436 -0.118037
93 -0.005643 -0.021730 -0.115156
94 -0.000689 -0.010178 -0.112436
95 0.006955 -0.022279 -0.120442
96 0.000220 -0.006253 -0.110562
97 -0.000873 0.025329 0.158803
98 -0.002150 0.017991 0.165761
99 0.001336 0.025670 0.158282
100 0.003620 0.018917 0.165675
101 0.000035 0.023374 0.155615
102 0.000178 0.019643 0.161570
103 0.003687 -0.016363 0.019989
104 0.002874 -0.021274 0.017389
105 -0.003219 -0.016452 0.019110
106 -0.001577 -0.020440 0.015320
107 -0.000088 -0.013285 0.025038
108 -0.000141 -0.019052 0.019253
109 0.001327 -0.170044 -0.169000
110 0.002169 -0.168454 -0.172709
111 -0.000357 -0.169369 -0.169677
112 -0.000269 -0.166612 -0.175610
113 -0.002031 -0.168352 -0.169644
114 -0.002874 -0.168928 -0.172530
115 -0.002532 0.065890 -0.204491
116 -0.001927 0.072722 -0.204283
117 -0.000120 0.065998 -0.202124
118 -0.000676 0.069819 -0.204267
119 0.002310 0.063529 -0.205718
120 0.000720 0.072263 -0.203832
121 -0.000586 0.067607 -0.342488
122 -0.000783 0.065878 -0.339096
123 0.000379 0.068517 -0.337032
124 0.000833 0.066800 -0.335811
125 0.000080 0.067450 -0.349854
126 0.000200 0.064260 -0.350195
127 -0.000047 -0.029904 -0.205064
128 -0.000123 -0.030511 -0.207391
129 0.000055 -0.030758 -0.210011
130 0.000094 -0.030972 -0.209595
131 0.000016 -0.028641 -0.196720
132 -0.000035 -0.028852 -0.195833
133 1.657011 -1.201413 -0.524478
----------------------------------------
Tot 0.193228 -0.620158 -0.682358
----------------------------------------
Max 3.213284
Res 0.310875 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.213284 constrained
Stress-tensor-Voigt (kbar): -15.50 -14.68 -4.57 0.66 0.41 0.22
(Free)E + p*V (eV/cell) -117940.6232
Target enthalpy (eV/cell) -117978.9478
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.743 1.862 -0.031 1.613 1.895 1.666 -0.072 -0.140 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.719 1.858 -0.027 1.638 1.874 1.626 -0.076 -0.132 -0.071
0.006 0.006 0.004 0.006 0.006
3 6.726 1.852 -0.026 1.650 1.890 1.615 -0.072 -0.134 -0.076
0.006 0.006 0.004 0.005 0.006
4 6.746 1.819 -0.021 1.759 1.642 1.804 -0.084 -0.079 -0.117
0.005 0.004 0.003 0.007 0.005
5 6.709 1.857 -0.025 1.637 1.865 1.625 -0.073 -0.131 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.726 1.862 -0.029 1.607 1.899 1.641 -0.076 -0.135 -0.071
0.006 0.006 0.004 0.006 0.005
7 6.750 1.844 -0.026 1.635 1.915 1.647 -0.074 -0.141 -0.076
0.006 0.005 0.003 0.006 0.006
8 6.709 1.854 -0.024 1.637 1.868 1.628 -0.075 -0.131 -0.073
0.006 0.005 0.003 0.005 0.006
9 6.679 1.813 -0.009 1.725 1.620 1.748 -0.095 -0.074 -0.072
0.004 0.007 0.003 0.003 0.006
10 6.728 1.868 -0.030 1.666 1.879 1.602 -0.078 -0.137 -0.070
0.006 0.006 0.005 0.006 0.006
11 6.710 1.855 -0.025 1.644 1.873 1.616 -0.072 -0.132 -0.075
0.006 0.006 0.004 0.005 0.006
12 6.747 1.817 -0.022 1.744 1.692 1.761 -0.089 -0.086 -0.096
0.007 0.005 0.003 0.006 0.005
25 6.786 1.861 -0.040 1.746 1.746 1.740 -0.098 -0.106 -0.095
0.006 0.007 0.005 0.007 0.006
26 6.792 1.860 -0.041 1.748 1.750 1.745 -0.100 -0.106 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.766 1.861 -0.037 1.752 1.715 1.735 -0.099 -0.099 -0.093
0.006 0.007 0.006 0.007 0.006
28 6.779 1.860 -0.039 1.749 1.721 1.753 -0.097 -0.101 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.776 1.860 -0.038 1.759 1.720 1.740 -0.101 -0.100 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.782 1.860 -0.039 1.748 1.730 1.749 -0.098 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
31 6.799 1.861 -0.042 1.753 1.749 1.751 -0.099 -0.107 -0.100
0.006 0.008 0.005 0.007 0.006
32 6.783 1.861 -0.040 1.746 1.736 1.745 -0.098 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.792 1.860 -0.041 1.749 1.749 1.745 -0.098 -0.106 -0.099
0.006 0.008 0.005 0.007 0.006
34 6.800 1.877 -0.049 1.800 1.647 1.786 -0.112 -0.076 -0.111
0.007 0.008 0.007 0.008 0.007
35 6.801 1.861 -0.042 1.755 1.751 1.750 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.007 0.006
36 6.771 1.862 -0.039 1.750 1.716 1.742 -0.098 -0.099 -0.095
0.006 0.007 0.006 0.006 0.006
49 6.810 1.855 -0.041 1.760 1.750 1.761 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.845 1.857 -0.047 1.785 1.757 1.778 -0.111 -0.101 -0.111
0.007 0.008 0.006 0.009 0.007
52 6.817 1.855 -0.042 1.768 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.817 1.855 -0.042 1.764 1.752 1.765 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.817 1.855 -0.042 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.818 1.856 -0.042 1.762 1.757 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.814 1.856 -0.042 1.762 1.755 1.760 -0.103 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.757 1.755 1.762 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.832 1.856 -0.044 1.771 1.761 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.817 1.856 -0.042 1.761 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.826 1.856 -0.043 1.767 1.759 1.770 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.762 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.154 0.358 0.227 1.963 1.977 1.966 1.977 1.953 0.010
0.008 0.010 0.008 0.010 0.228 0.229 0.229
14 11.176 0.364 0.231 1.964 1.971 1.966 1.973 1.955 0.010
0.009 0.011 0.009 0.010 0.229 0.237 0.237
15 11.201 0.410 0.210 1.967 1.978 1.972 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.239 0.231 0.211
16 11.216 0.417 0.208 1.960 1.979 1.972 1.974 1.974 0.008
0.007 0.010 0.009 0.008 0.211 0.235 0.244
17 11.216 0.413 0.211 1.970 1.973 1.972 1.979 1.964 0.008
0.009 0.010 0.007 0.008 0.241 0.236 0.214
18 11.162 0.345 0.237 1.956 1.977 1.970 1.972 1.967 0.009
0.008 0.010 0.009 0.009 0.219 0.237 0.240
19 11.159 0.352 0.234 1.953 1.973 1.964 1.974 1.962 0.010
0.009 0.011 0.009 0.011 0.234 0.232 0.231
20 11.169 0.358 0.228 1.972 1.975 1.973 1.975 1.955 0.009
0.007 0.010 0.008 0.008 0.227 0.236 0.226
21 11.164 0.359 0.229 1.946 1.974 1.966 1.974 1.969 0.010
0.009 0.011 0.009 0.010 0.236 0.233 0.228
22 11.234 0.440 0.263 1.983 1.976 1.938 1.977 1.985 0.005
0.011 0.008 0.011 0.004 0.217 0.208 0.208
23 11.144 0.340 0.237 1.951 1.974 1.962 1.973 1.962 0.011
0.009 0.012 0.009 0.011 0.232 0.232 0.229
24 11.213 0.419 0.210 1.972 1.981 1.974 1.979 1.960 0.008
0.007 0.009 0.007 0.008 0.233 0.233 0.214
37 11.219 0.424 0.191 1.976 1.980 1.975 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.237
38 11.192 0.382 0.211 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.229
39 11.178 0.310 0.262 1.978 1.978 1.969 1.977 1.975 0.004
0.004 0.006 0.006 0.006 0.226 0.238 0.240
40 11.202 0.396 0.205 1.975 1.979 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.226 0.230
41 11.208 0.398 0.205 1.976 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.226 0.237
42 11.199 0.382 0.213 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.232
43 11.187 0.375 0.215 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.231 0.223 0.232
44 11.212 0.399 0.206 1.977 1.978 1.975 1.977 1.974 0.005
0.006 0.008 0.006 0.006 0.233 0.226 0.237
45 11.199 0.391 0.207 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.235
46 11.194 0.358 0.232 1.976 1.978 1.973 1.978 1.977 0.006
0.005 0.007 0.005 0.005 0.233 0.231 0.229
47 11.203 0.393 0.207 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.235
48 11.185 0.327 0.251 1.976 1.978 1.972 1.977 1.977 0.005
0.005 0.006 0.005 0.005 0.234 0.236 0.231
61 11.168 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.228 0.232
62 11.178 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.233
63 11.168 0.327 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.233 0.233
65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.232
66 11.145 0.308 0.246 1.976 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.231
67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
68 11.178 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.179 0.343 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.229
70 11.176 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.231
71 11.172 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.228
72 11.173 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.945 0.524 0.036 0.223 0.202 0.228 0.097 0.076 0.082
0.113 0.088 0.087 0.081 0.110
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1283 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (fractional):
0.48173481 0.42825848 0.38080998 1 1 O
0.48070752 0.91860235 0.37882753 1 2 O
0.98587659 0.17207117 0.37730158 1 3 O
1.03263907 0.65882985 0.38951897 1 4 O
0.65150892 0.17244066 0.37703895 1 5 O
0.65480833 0.67185998 0.38122345 1 6 O
0.82050112 0.42316964 0.37696007 1 7 O
0.82165191 0.91989859 0.37635433 1 8 O
0.16165913 0.44830306 0.39043635 1 9 O
0.15224316 0.91788303 0.38176480 1 10 O
0.31698735 0.17262468 0.37733094 1 11 O
0.30733216 0.66549121 0.38312248 1 12 O
0.64737847 0.34114148 0.36815351 2 13 Zn
0.64932690 0.83706661 0.36651308 2 14 Zn
0.99102925 0.34068264 0.37048999 2 15 Zn
0.99031263 0.82895139 0.36850951 2 16 Zn
0.31786817 0.34177913 0.36830129 2 17 Zn
0.31512416 0.83515752 0.36927458 2 18 Zn
0.48420736 0.08609977 0.36593027 2 19 Zn
0.48769869 0.59043841 0.36911658 2 20 Zn
0.15069618 0.08329261 0.36669012 2 21 Zn
0.14268276 0.57419195 0.35367315 2 22 Zn
0.81858783 0.08881678 0.36559798 2 23 Zn
0.82346158 0.59169180 0.37001208 2 24 Zn
0.65005823 0.33045220 0.32375678 1 25 O
0.65047642 0.82781039 0.32313663 1 26 O
0.98967068 0.33230308 0.32563556 1 27 O
0.98575773 0.82625307 0.32462721 1 28 O
0.31492905 0.33207288 0.32426892 1 29 O
0.31677554 0.82736853 0.32577875 1 30 O
0.48419522 0.07988448 0.32258758 1 31 O
0.48565686 0.58183787 0.32511756 1 32 O
0.15125057 0.07879673 0.32307471 1 33 O
0.14917670 0.58042219 0.31578053 1 34 O
0.81790020 0.08102328 0.32244265 1 35 O
0.82029038 0.58300656 0.32546614 1 36 O
0.81912983 0.41243698 0.31049794 2 37 Zn
0.81832305 0.91243713 0.30982419 2 38 Zn
0.15032315 0.40388645 0.30654058 2 39 Zn
0.15245134 0.91145983 0.30970966 2 40 Zn
0.48445927 0.41349792 0.30979351 2 41 Zn
0.48240728 0.91177291 0.30985445 2 42 Zn
0.65068056 0.16355913 0.30853570 2 43 Zn
0.65239328 0.66090236 0.30875013 2 44 Zn
0.31745974 0.16285790 0.30863513 2 45 Zn
0.33089073 0.66693515 0.30764891 2 46 Zn
0.98501874 0.16478899 0.30929489 2 47 Zn
0.97149190 0.66651035 0.30708119 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.18021413 0.60129696 0.40444184 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 23
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -4.7759 D
Electric field for dipole correction = 0.000000 -0.000000 0.001320 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.2619 -117979.0123 -117979.0961 0.1482 -4.9533
Dipole moment in unit cell = -0.0000 0.0000 -77.9468 D
Electric field for dipole correction = 0.000000 -0.000000 0.021545 Ry/Bohr/e
siesta: 2 -119634.4489 -117956.5558 -117956.6425 7.8545 -1.1544
Dipole moment in unit cell = -0.0000 0.0000 -5.4838 D
Electric field for dipole correction = 0.000000 -0.000000 0.001516 Ry/Bohr/e
siesta: 3 -117979.0314 -117978.9771 -117979.0542 0.1403 -4.9275
Dipole moment in unit cell = -0.0000 0.0000 -5.7035 D
Electric field for dipole correction = 0.000000 -0.000000 0.001576 Ry/Bohr/e
siesta: 4 -117979.0041 -117978.9648 -117979.0587 0.1346 -4.9172
Dipole moment in unit cell = -0.0000 0.0000 -6.0254 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 5 -117978.9800 -117978.9458 -117979.0362 0.1214 -4.9069
Dipole moment in unit cell = -0.0000 0.0000 -6.1668 D
Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e
siesta: 6 -117978.9712 -117978.9373 -117979.0218 0.1107 -4.9108
Dipole moment in unit cell = -0.0000 0.0000 -6.2601 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 7 -117978.9504 -117978.9300 -117979.0120 0.0767 -4.9632
Dipole moment in unit cell = -0.0000 0.0000 -6.2242 D
Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e
siesta: 8 -117978.9437 -117978.9295 -117979.0094 0.0560 -4.9994
Dipole moment in unit cell = -0.0000 0.0000 -6.5593 D
Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e
siesta: 9 -117978.9358 -117978.9032 -117978.9862 0.0351 -5.0053
Dipole moment in unit cell = -0.0000 0.0000 -6.6374 D
Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e
siesta: 10 -117978.9339 -117978.8965 -117978.9777 0.0310 -5.0040
Dipole moment in unit cell = -0.0000 0.0000 -6.6050 D
Electric field for dipole correction = 0.000000 -0.000000 0.001826 Ry/Bohr/e
siesta: 11 -117978.9328 -117978.8942 -117978.9766 0.0248 -5.0202
Dipole moment in unit cell = -0.0000 0.0000 -6.6793 D
Electric field for dipole correction = 0.000000 -0.000000 0.001846 Ry/Bohr/e
siesta: 12 -117978.9320 -117978.8873 -117978.9709 0.0206 -5.0158
Dipole moment in unit cell = -0.0000 0.0000 -6.6748 D
Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e
siesta: 13 -117978.9314 -117978.8861 -117978.9706 0.0158 -5.0036
Dipole moment in unit cell = -0.0000 0.0000 -6.6825 D
Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e
siesta: 14 -117978.9314 -117978.8838 -117978.9671 0.0143 -4.9997
Dipole moment in unit cell = -0.0000 0.0000 -6.6492 D
Electric field for dipole correction = 0.000000 -0.000000 0.001838 Ry/Bohr/e
siesta: 15 -117978.9323 -117978.8865 -117978.9700 0.0095 -4.9853
Dipole moment in unit cell = -0.0000 0.0000 -6.6308 D
Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e
siesta: 16 -117978.9321 -117978.8878 -117978.9699 0.0064 -4.9867
Dipole moment in unit cell = -0.0000 0.0000 -6.5657 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 17 -117978.9319 -117978.8938 -117978.9761 0.0047 -4.9900
Dipole moment in unit cell = -0.0000 0.0000 -6.5543 D
Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e
siesta: 18 -117978.9316 -117978.8957 -117978.9782 0.0040 -4.9898
Dipole moment in unit cell = -0.0000 0.0000 -6.5279 D
Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e
siesta: 19 -117978.9315 -117978.8993 -117978.9821 0.0028 -4.9912
Dipole moment in unit cell = -0.0000 0.0000 -6.5186 D
Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e
siesta: 20 -117978.9315 -117978.9011 -117978.9841 0.0023 -4.9909
Dipole moment in unit cell = -0.0000 0.0000 -6.5139 D
Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e
siesta: 21 -117978.9314 -117978.9027 -117978.9858 0.0018 -4.9904
Dipole moment in unit cell = -0.0000 0.0000 -6.5275 D
Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e
siesta: 22 -117978.9317 -117978.9069 -117978.9900 0.0015 -4.9900
Dipole moment in unit cell = -0.0000 0.0000 -6.5235 D
Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e
siesta: 23 -117978.9316 -117978.9072 -117978.9899 0.0011 -4.9906
Dipole moment in unit cell = -0.0000 0.0000 -6.5251 D
Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e
siesta: 24 -117978.9317 -117978.9098 -117978.9925 0.0013 -4.9898
Dipole moment in unit cell = -0.0000 0.0000 -6.5235 D
Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e
siesta: 25 -117978.9317 -117978.9108 -117978.9935 0.0009 -4.9899
Dipole moment in unit cell = -0.0000 0.0000 -6.5288 D
Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e
siesta: 26 -117978.9317 -117978.9149 -117978.9977 0.0006 -4.9901
Dipole moment in unit cell = -0.0000 0.0000 -6.5307 D
Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e
siesta: 27 -117978.9317 -117978.9167 -117978.9994 0.0005 -4.9902
Dipole moment in unit cell = -0.0000 0.0000 -6.5326 D
Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e
siesta: 28 -117978.9317 -117978.9194 -117979.0022 0.0006 -4.9901
Dipole moment in unit cell = -0.0000 0.0000 -6.5315 D
Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e
siesta: 29 -117978.9317 -117978.9209 -117979.0036 0.0005 -4.9903
Dipole moment in unit cell = -0.0000 0.0000 -6.5311 D
Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e
siesta: E_KS(eV) = -117978.9218
siesta: Atomic forces (eV/Ang):
1 0.049627 -0.676777 -0.383730
2 0.513242 0.220120 -0.487084
3 0.202779 -0.014093 -0.142287
4 -1.578359 0.825245 -1.312971
5 -0.099574 -0.211822 -0.323029
6 0.214047 0.263150 -0.412560
7 0.134407 0.046923 -0.030828
8 0.023044 -0.382901 -0.387330
9 0.204291 0.157019 -0.959653
10 -0.344586 0.180940 -0.549265
11 -0.126038 0.045281 -0.338933
12 0.432195 -0.283737 0.018463
13 0.067149 -0.015908 0.004900
14 0.205280 0.119580 0.322326
15 -0.080483 -0.238869 0.088695
16 0.174474 0.520474 0.400785
17 0.310198 -0.198029 0.362159
18 0.063569 0.590498 0.067955
19 -0.014877 0.103046 0.338415
20 0.302452 -0.000161 0.117325
21 0.135169 -0.327973 0.469927
22 -0.176783 -0.051344 2.012537
23 -0.062874 -0.239896 0.346232
24 -0.336012 -0.220568 0.149872
25 0.066522 0.001574 0.007192
26 0.002825 0.058883 0.081237
27 0.012668 0.140533 0.014857
28 0.056267 -0.055681 0.266671
29 0.019999 0.096171 0.167557
30 -0.014871 -0.164033 -0.168420
31 -0.022320 0.036919 0.024974
32 -0.138701 -0.045479 -0.018180
33 0.003327 0.063939 0.030068
34 0.294698 0.142080 -0.291351
35 0.009497 0.006275 -0.032888
36 -0.042962 -0.119041 0.135847
37 -0.042656 0.046757 0.380632
38 -0.017204 -0.020252 0.075244
39 0.065725 -0.460445 1.068684
40 -0.141901 0.026268 0.042782
41 -0.069748 -0.082435 0.097206
42 0.119977 0.046640 -0.017662
43 0.017745 0.069707 0.212020
44 -0.084712 0.210025 0.358232
45 -0.000933 0.140566 0.375282
46 -0.312566 0.256999 -0.079227
47 -0.001198 0.044536 0.157724
48 0.221879 0.248227 0.023440
49 0.084381 0.063766 0.700026
50 0.058657 -0.096326 0.413511
51 0.001946 -0.041229 -1.012581
52 0.021020 -0.095484 0.463278
53 -0.072542 0.066089 0.474195
54 -0.079911 -0.093969 0.433241
55 -0.016589 0.025069 0.378300
56 0.017978 -0.097415 0.629836
57 0.046991 0.110439 0.551805
58 -0.103532 0.036740 -0.112636
59 -0.038432 0.088920 0.489445
60 0.106657 0.043122 0.234099
61 -0.023327 0.021904 0.084652
62 -0.063021 -0.059700 -0.104741
63 0.041962 0.013726 0.054545
64 0.048480 -0.029253 -0.098197
65 -0.009891 0.016772 0.053897
66 0.023043 0.087130 0.090451
67 0.127345 -0.107236 -0.218467
68 0.017277 0.061570 -0.181404
69 -0.142672 -0.126248 -0.217355
70 -0.020918 0.082284 -0.159387
71 0.018972 -0.072986 -0.056826
72 0.006569 0.055416 -0.058395
73 0.006565 0.002275 -0.030850
74 0.007551 0.010582 0.002003
75 -0.006209 0.003233 -0.021572
76 -0.003768 0.009243 0.008449
77 0.003907 0.001516 -0.016312
78 0.001629 -0.000026 0.059971
79 -0.011179 0.018936 0.049066
80 -0.008221 -0.016606 0.030469
81 0.014012 0.021155 0.036067
82 0.009713 -0.017203 0.032130
83 0.000142 0.014435 0.026662
84 -0.000380 -0.016090 0.037892
85 -0.005138 0.025227 0.084964
86 -0.015695 0.049090 0.058910
87 0.001382 0.028422 0.086043
88 0.012410 0.049394 0.065533
89 0.001601 0.027404 0.094713
90 0.000326 0.040131 0.077124
91 -0.002041 -0.032901 -0.132587
92 -0.000292 -0.012379 -0.119283
93 -0.006357 -0.021396 -0.117268
94 -0.000884 -0.010166 -0.113462
95 0.007488 -0.022047 -0.122267
96 0.000658 -0.006187 -0.111734
97 -0.000908 0.025603 0.159687
98 -0.002209 0.017789 0.166690
99 0.001380 0.025975 0.159178
100 0.003659 0.018707 0.166587
101 0.000010 0.023516 0.156276
102 0.000184 0.019395 0.162371
103 0.003802 -0.016499 0.020989
104 0.002911 -0.021315 0.017861
105 -0.003272 -0.016548 0.020109
106 -0.001693 -0.020514 0.015872
107 -0.000111 -0.013422 0.026152
108 -0.000094 -0.019084 0.019872
109 0.001414 -0.169975 -0.169210
110 0.002210 -0.168149 -0.173041
111 -0.000374 -0.169289 -0.169909
112 -0.000267 -0.166264 -0.175994
113 -0.002109 -0.168300 -0.169846
114 -0.002911 -0.168606 -0.172866
115 -0.002577 0.065629 -0.204884
116 -0.001978 0.072772 -0.204467
117 -0.000118 0.065702 -0.202367
118 -0.000653 0.069859 -0.204399
119 0.002358 0.063274 -0.206081
120 0.000753 0.072296 -0.204047
121 -0.000610 0.067663 -0.342121
122 -0.000795 0.065834 -0.338727
123 0.000408 0.068589 -0.336682
124 0.000830 0.066753 -0.335447
125 0.000095 0.067502 -0.349467
126 0.000186 0.064209 -0.349808
127 -0.000051 -0.029931 -0.205313
128 -0.000123 -0.030550 -0.207637
129 0.000057 -0.030784 -0.210260
130 0.000094 -0.031014 -0.209840
131 0.000017 -0.028668 -0.196966
132 -0.000036 -0.028890 -0.196080
133 -0.095091 -1.411201 -1.791326
----------------------------------------
Tot 0.175746 -0.769856 -1.155344
----------------------------------------
Max 2.012537
Res 0.268809 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.012537 constrained
Stress-tensor-Voigt (kbar): -15.10 -14.32 -4.95 0.39 0.49 0.55
(Free)E + p*V (eV/cell) -117941.0913
Target enthalpy (eV/cell) -117979.0045
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.744 1.861 -0.031 1.615 1.898 1.664 -0.072 -0.141 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.719 1.858 -0.027 1.638 1.875 1.627 -0.076 -0.132 -0.071
0.006 0.006 0.004 0.006 0.006
3 6.726 1.852 -0.026 1.649 1.891 1.615 -0.072 -0.135 -0.076
0.006 0.006 0.004 0.005 0.006
4 6.709 1.815 -0.015 1.749 1.630 1.768 -0.080 -0.076 -0.105
0.005 0.004 0.003 0.007 0.005
5 6.709 1.857 -0.025 1.637 1.866 1.624 -0.073 -0.131 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.727 1.862 -0.029 1.607 1.900 1.642 -0.076 -0.136 -0.071
0.006 0.006 0.004 0.006 0.005
7 6.749 1.844 -0.026 1.634 1.915 1.647 -0.075 -0.141 -0.076
0.006 0.005 0.003 0.006 0.006
8 6.709 1.854 -0.024 1.635 1.868 1.630 -0.075 -0.131 -0.073
0.006 0.006 0.003 0.005 0.006
9 6.653 1.816 -0.006 1.687 1.616 1.745 -0.082 -0.073 -0.072
0.004 0.007 0.003 0.004 0.006
10 6.728 1.868 -0.030 1.663 1.882 1.604 -0.078 -0.138 -0.070
0.006 0.006 0.004 0.006 0.006
11 6.710 1.855 -0.025 1.645 1.873 1.614 -0.072 -0.132 -0.075
0.006 0.006 0.004 0.005 0.006
12 6.756 1.821 -0.025 1.751 1.684 1.773 -0.090 -0.087 -0.099
0.007 0.005 0.004 0.006 0.005
25 6.787 1.860 -0.040 1.746 1.747 1.740 -0.098 -0.106 -0.095
0.006 0.007 0.005 0.007 0.006
26 6.793 1.860 -0.041 1.749 1.751 1.746 -0.100 -0.106 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.768 1.861 -0.037 1.752 1.717 1.736 -0.099 -0.100 -0.094
0.006 0.007 0.006 0.007 0.006
28 6.782 1.860 -0.039 1.750 1.724 1.754 -0.097 -0.101 -0.100
0.006 0.007 0.006 0.007 0.006
29 6.778 1.859 -0.038 1.759 1.722 1.741 -0.101 -0.101 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.785 1.860 -0.040 1.749 1.732 1.751 -0.098 -0.103 -0.099
0.006 0.007 0.006 0.007 0.006
31 6.800 1.861 -0.042 1.754 1.749 1.752 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.007 0.006
32 6.786 1.861 -0.040 1.748 1.738 1.745 -0.099 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.793 1.860 -0.041 1.749 1.750 1.746 -0.098 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
34 6.807 1.876 -0.050 1.802 1.652 1.789 -0.113 -0.076 -0.112
0.007 0.009 0.007 0.009 0.007
35 6.802 1.861 -0.042 1.756 1.751 1.751 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.774 1.862 -0.039 1.751 1.719 1.743 -0.098 -0.100 -0.095
0.006 0.007 0.006 0.007 0.006
49 6.811 1.855 -0.041 1.761 1.750 1.761 -0.102 -0.104 -0.103
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.847 1.857 -0.047 1.786 1.757 1.780 -0.111 -0.101 -0.111
0.007 0.008 0.006 0.009 0.007
52 6.818 1.855 -0.042 1.768 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.764 1.753 1.765 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.817 1.855 -0.042 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.818 1.856 -0.042 1.762 1.757 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.815 1.856 -0.042 1.762 1.755 1.761 -0.103 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.813 1.856 -0.041 1.758 1.755 1.762 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.833 1.856 -0.044 1.771 1.762 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.761 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.827 1.856 -0.043 1.767 1.759 1.770 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.762 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.730 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.153 0.356 0.228 1.962 1.977 1.965 1.977 1.953 0.010
0.008 0.010 0.008 0.010 0.228 0.229 0.230
14 11.176 0.363 0.231 1.964 1.971 1.966 1.973 1.955 0.010
0.009 0.011 0.009 0.010 0.229 0.237 0.237
15 11.200 0.407 0.210 1.966 1.978 1.971 1.982 1.962 0.009
0.008 0.009 0.007 0.008 0.239 0.232 0.212
16 11.218 0.418 0.207 1.960 1.978 1.972 1.974 1.974 0.008
0.008 0.010 0.009 0.008 0.213 0.235 0.244
17 11.217 0.414 0.211 1.969 1.973 1.972 1.979 1.964 0.008
0.009 0.010 0.007 0.008 0.242 0.237 0.215
18 11.162 0.343 0.238 1.956 1.977 1.969 1.972 1.966 0.009
0.008 0.010 0.009 0.009 0.218 0.237 0.241
19 11.158 0.350 0.234 1.953 1.973 1.964 1.973 1.961 0.010
0.009 0.012 0.009 0.011 0.234 0.232 0.231
20 11.169 0.356 0.230 1.972 1.975 1.973 1.975 1.955 0.009
0.007 0.009 0.008 0.008 0.228 0.237 0.226
21 11.164 0.358 0.230 1.947 1.974 1.966 1.974 1.969 0.010
0.009 0.011 0.009 0.010 0.235 0.233 0.228
22 11.230 0.438 0.262 1.983 1.976 1.937 1.977 1.985 0.004
0.011 0.008 0.011 0.004 0.220 0.206 0.208
23 11.142 0.337 0.239 1.951 1.974 1.962 1.972 1.961 0.011
0.010 0.012 0.009 0.011 0.232 0.232 0.230
24 11.214 0.419 0.209 1.972 1.980 1.973 1.979 1.960 0.008
0.007 0.009 0.007 0.008 0.233 0.234 0.215
37 11.217 0.420 0.193 1.976 1.980 1.975 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.237
38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.229
39 11.176 0.309 0.262 1.978 1.978 1.968 1.977 1.975 0.004
0.004 0.006 0.006 0.005 0.225 0.238 0.240
40 11.200 0.392 0.207 1.975 1.979 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.226 0.230
41 11.206 0.395 0.207 1.976 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.226 0.237
42 11.197 0.379 0.214 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.232
43 11.185 0.372 0.216 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.231 0.223 0.232
44 11.209 0.395 0.208 1.977 1.978 1.975 1.977 1.974 0.005
0.006 0.008 0.006 0.006 0.233 0.226 0.237
45 11.197 0.387 0.209 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.235
46 11.193 0.356 0.233 1.976 1.979 1.973 1.978 1.977 0.006
0.005 0.007 0.005 0.005 0.233 0.232 0.229
47 11.201 0.390 0.209 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.235
48 11.183 0.323 0.252 1.976 1.978 1.972 1.977 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.236 0.231
61 11.168 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.228 0.232
62 11.177 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.004 0.006 0.004 0.005 0.232 0.234 0.233
63 11.168 0.327 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.233 0.233
65 11.170 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.232
66 11.146 0.308 0.247 1.976 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.221 0.231
67 11.174 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.178 0.342 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.228
70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.231
71 11.172 0.344 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.228
72 11.173 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.991 0.604 0.030 0.226 0.201 0.227 0.100 0.067 0.087
0.105 0.079 0.085 0.075 0.105
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0241
* Maximum dynamic memory allocated = 1288 MB
siesta: ==============================
Begin CG move = 23
==============================
outcoor: Atomic coordinates (fractional):
0.48191199 0.42642837 0.38049763 1 1 O
0.48232563 0.91922529 0.37847160 1 2 O
0.98645934 0.17202228 0.37717130 1 3 O
1.02722153 0.66118471 0.38856427 1 4 O
0.65121899 0.17186076 0.37680284 1 5 O
0.65544763 0.67254167 0.38089801 1 6 O
0.82088988 0.42325383 0.37689727 1 7 O
0.82168423 0.91894205 0.37608057 1 8 O
0.16215032 0.44831728 0.38969087 1 9 O
0.15117705 0.91838286 0.38134640 1 10 O
0.31661258 0.17270592 0.37708360 1 11 O
0.30872224 0.66480866 0.38306882 1 12 O
0.64762725 0.34107609 0.36810865 2 13 Zn
0.64996498 0.83738488 0.36667956 2 14 Zn
0.99070467 0.34001707 0.37047656 2 15 Zn
0.99078053 0.83040580 0.36869755 2 16 Zn
0.31880228 0.34120219 0.36846586 2 17 Zn
0.31531667 0.83673502 0.36925613 2 18 Zn
0.48416686 0.08638120 0.36610981 2 19 Zn
0.48860834 0.59041740 0.36912961 2 20 Zn
0.15109936 0.08247751 0.36694589 2 21 Zn
0.14216067 0.57412840 0.35492788 2 22 Zn
0.81839501 0.08817506 0.36578799 2 23 Zn
0.82237960 0.59108768 0.37002996 2 24 Zn
0.65026580 0.33044446 0.32373542 1 25 O
0.65049247 0.82797550 0.32316775 1 26 O
0.98965004 0.33263962 0.32560254 1 27 O
0.98590929 0.82613740 0.32475552 1 28 O
0.31503252 0.33228595 0.32434078 1 29 O
0.31674313 0.82695717 0.32563266 1 30 O
0.48412730 0.07999104 0.32258395 1 31 O
0.48523120 0.58171184 0.32506359 1 32 O
0.15126455 0.07898686 0.32307123 1 33 O
0.15006387 0.58078989 0.31563143 1 34 O
0.81792447 0.08103376 0.32240696 1 35 O
0.82013582 0.58267686 0.32550294 1 36 O
0.81898616 0.41256548 0.31071508 2 37 Zn
0.81827254 0.91238859 0.30986218 2 38 Zn
0.15052939 0.40278809 0.30719955 2 39 Zn
0.15202145 0.91152878 0.30972680 2 40 Zn
0.48425025 0.41328670 0.30984246 2 41 Zn
0.48276966 0.91190010 0.30983522 2 42 Zn
0.65073437 0.16373076 0.30865467 2 43 Zn
0.65212635 0.66145098 0.30895517 2 44 Zn
0.31746017 0.16322499 0.30885225 2 45 Zn
0.32982914 0.66758079 0.30758547 2 46 Zn
0.98500973 0.16489039 0.30937215 2 47 Zn
0.97229583 0.66712862 0.30709059 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.18077612 0.59793812 0.40345261 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 24
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.8604 D
Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.5148 -117979.6193 -117979.7021 0.2068 -4.8513
Dipole moment in unit cell = -0.0000 0.0000 -1.0609 D
Electric field for dipole correction = 0.000000 -0.000000 0.000293 Ry/Bohr/e
siesta: 2 -117986.8636 -117978.6341 -117978.7083 0.7635 -4.6159
Dipole moment in unit cell = -0.0000 0.0000 -6.6141 D
Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e
siesta: 3 -117979.4864 -117979.6058 -117979.6641 0.1136 -4.8919
Dipole moment in unit cell = -0.0000 0.0000 -6.5636 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: 4 -117979.4857 -117979.6026 -117979.6865 0.1073 -4.8990
Dipole moment in unit cell = -0.0000 0.0000 -6.3844 D
Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e
siesta: 5 -117979.4788 -117979.5898 -117979.6747 0.1138 -4.9289
Dipole moment in unit cell = -0.0000 0.0000 -6.3207 D
Electric field for dipole correction = 0.000000 -0.000000 0.001747 Ry/Bohr/e
siesta: 6 -117979.4634 -117979.5814 -117979.6688 0.1096 -4.9476
Dipole moment in unit cell = -0.0000 0.0000 -6.0760 D
Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e
siesta: 7 -117979.4606 -117979.5421 -117979.6278 0.1139 -4.9927
Dipole moment in unit cell = -0.0000 0.0000 -6.1447 D
Electric field for dipole correction = 0.000000 -0.000000 0.001698 Ry/Bohr/e
siesta: 8 -117979.4510 -117979.5364 -117979.6262 0.1033 -4.9907
Dipole moment in unit cell = -0.0000 0.0000 -6.2151 D
Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e
siesta: 9 -117979.4476 -117979.5061 -117979.5929 0.0838 -4.9923
Dipole moment in unit cell = -0.0000 0.0000 -6.1736 D
Electric field for dipole correction = 0.000000 -0.000000 0.001706 Ry/Bohr/e
siesta: 10 -117979.4486 -117979.4845 -117979.5706 0.0841 -4.9993
Dipole moment in unit cell = -0.0000 0.0000 -6.1931 D
Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e
siesta: 11 -117979.4426 -117979.4448 -117979.5337 0.0580 -4.9974
Dipole moment in unit cell = -0.0000 0.0000 -6.2051 D
Electric field for dipole correction = 0.000000 -0.000000 0.001715 Ry/Bohr/e
siesta: 12 -117979.4407 -117979.4436 -117979.5343 0.0335 -4.9963
Dipole moment in unit cell = -0.0000 0.0000 -6.4110 D
Electric field for dipole correction = 0.000000 -0.000000 0.001772 Ry/Bohr/e
siesta: 13 -117979.4355 -117979.4249 -117979.5148 0.0313 -4.9707
Dipole moment in unit cell = -0.0000 0.0000 -6.4834 D
Electric field for dipole correction = 0.000000 -0.000000 0.001792 Ry/Bohr/e
siesta: 14 -117979.4356 -117979.4154 -117979.5021 0.0254 -4.9625
Dipole moment in unit cell = -0.0000 0.0000 -6.4976 D
Electric field for dipole correction = 0.000000 -0.000000 0.001796 Ry/Bohr/e
siesta: 15 -117979.4351 -117979.4068 -117979.4922 0.0295 -4.9615
Dipole moment in unit cell = -0.0000 0.0000 -6.4578 D
Electric field for dipole correction = 0.000000 -0.000000 0.001785 Ry/Bohr/e
siesta: 16 -117979.4349 -117979.4061 -117979.4908 0.0402 -4.9672
Dipole moment in unit cell = -0.0000 0.0000 -6.4183 D
Electric field for dipole correction = 0.000000 -0.000000 0.001774 Ry/Bohr/e
siesta: 17 -117979.4344 -117979.4064 -117979.4912 0.0334 -4.9718
Dipole moment in unit cell = -0.0000 0.0000 -6.4176 D
Electric field for dipole correction = 0.000000 -0.000000 0.001774 Ry/Bohr/e
siesta: 18 -117979.4340 -117979.4074 -117979.4919 0.0255 -4.9686
Dipole moment in unit cell = -0.0000 0.0000 -6.4419 D
Electric field for dipole correction = 0.000000 -0.000000 0.001781 Ry/Bohr/e
siesta: 19 -117979.4335 -117979.4073 -117979.4908 0.0116 -4.9639
Dipole moment in unit cell = -0.0000 0.0000 -6.3809 D
Electric field for dipole correction = 0.000000 -0.000000 0.001764 Ry/Bohr/e
siesta: 20 -117979.4332 -117979.4090 -117979.4926 0.0135 -4.9713
Dipole moment in unit cell = -0.0000 0.0000 -6.3642 D
Electric field for dipole correction = 0.000000 -0.000000 0.001759 Ry/Bohr/e
siesta: 21 -117979.4329 -117979.4126 -117979.4966 0.0067 -4.9705
Dipole moment in unit cell = -0.0000 0.0000 -6.3338 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 22 -117979.4326 -117979.4173 -117979.5014 0.0155 -4.9706
Dipole moment in unit cell = -0.0000 0.0000 -6.3470 D
Electric field for dipole correction = 0.000000 -0.000000 0.001754 Ry/Bohr/e
siesta: 23 -117979.4325 -117979.4156 -117979.5002 0.0040 -4.9668
Dipole moment in unit cell = -0.0000 0.0000 -6.3401 D
Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e
siesta: 24 -117979.4324 -117979.4168 -117979.5014 0.0039 -4.9672
Dipole moment in unit cell = -0.0000 0.0000 -6.3292 D
Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e
siesta: 25 -117979.4324 -117979.4232 -117979.5079 0.0028 -4.9670
Dipole moment in unit cell = -0.0000 0.0000 -6.3222 D
Electric field for dipole correction = 0.000000 -0.000000 0.001747 Ry/Bohr/e
siesta: 26 -117979.4325 -117979.4238 -117979.5085 0.0064 -4.9680
Dipole moment in unit cell = -0.0000 0.0000 -6.3382 D
Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e
siesta: 27 -117979.4325 -117979.4239 -117979.5085 0.0021 -4.9655
Dipole moment in unit cell = -0.0000 0.0000 -6.3342 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 28 -117979.4325 -117979.4243 -117979.5087 0.0021 -4.9662
Dipole moment in unit cell = -0.0000 0.0000 -6.3345 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 29 -117979.4324 -117979.4247 -117979.5092 0.0014 -4.9667
Dipole moment in unit cell = -0.0000 0.0000 -6.3359 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 30 -117979.4324 -117979.4255 -117979.5100 0.0016 -4.9670
Dipole moment in unit cell = -0.0000 0.0000 -6.3344 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 31 -117979.4321 -117979.4280 -117979.5126 0.0015 -4.9677
Dipole moment in unit cell = -0.0000 0.0000 -6.3399 D
Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e
siesta: 32 -117979.4321 -117979.4286 -117979.5134 0.0014 -4.9670
Dipole moment in unit cell = -0.0000 0.0000 -6.3380 D
Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e
siesta: 33 -117979.4320 -117979.4291 -117979.5139 0.0011 -4.9673
Dipole moment in unit cell = -0.0000 0.0000 -6.3379 D
Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e
siesta: 34 -117979.4321 -117979.4299 -117979.5147 0.0008 -4.9677
Dipole moment in unit cell = -0.0000 0.0000 -6.3388 D
Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e
siesta: 35 -117979.4321 -117979.4312 -117979.5160 0.0007 -4.9680
Dipole moment in unit cell = -0.0000 0.0000 -6.3396 D
Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e
siesta: 36 -117979.4321 -117979.4313 -117979.5162 0.0007 -4.9679
Dipole moment in unit cell = -0.0000 0.0000 -6.3416 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: 37 -117979.4321 -117979.4316 -117979.5164 0.0008 -4.9679
Dipole moment in unit cell = -0.0000 0.0000 -6.3417 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: 38 -117979.4321 -117979.4316 -117979.5164 0.0008 -4.9679
Dipole moment in unit cell = -0.0000 0.0000 -6.3406 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: 39 -117979.4320 -117979.4317 -117979.5165 0.0007 -4.9681
Dipole moment in unit cell = -0.0000 0.0000 -6.3421 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: 40 -117979.4320 -117979.4320 -117979.5168 0.0005 -4.9680
Dipole moment in unit cell = -0.0000 0.0000 -6.3417 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: 41 -117979.4320 -117979.4320 -117979.5168 0.0006 -4.9681
Dipole moment in unit cell = -0.0000 0.0000 -6.3422 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: 42 -117979.4320 -117979.4321 -117979.5169 0.0004 -4.9681
Dipole moment in unit cell = -0.0000 0.0000 -6.3423 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: E_KS(eV) = -117979.4321
siesta: Atomic forces (eV/Ang):
1 0.089862 -0.330122 -0.285815
2 0.314881 0.125949 -0.359153
3 0.129636 -0.102249 -0.118294
4 -0.444969 0.040043 -0.741438
5 -0.017610 -0.105896 -0.271024
6 0.091569 0.187239 -0.336254
7 0.112120 -0.089746 0.004221
8 0.027758 -0.194778 -0.261919
9 0.067440 -0.015861 -0.815369
10 -0.065343 0.127871 -0.389137
11 -0.101451 -0.018514 -0.273741
12 0.178763 -0.153453 0.048278
13 0.165201 -0.110741 -0.036713
14 0.142472 0.053549 0.259226
15 -0.168613 -0.259335 -0.016679
16 0.058350 0.187443 0.271609
17 0.182922 -0.310197 0.207102
18 0.105309 0.452680 0.017970
19 -0.048936 0.099568 0.191634
20 0.382560 -0.203977 0.045934
21 0.050573 -0.250093 0.378018
22 -0.299508 0.039220 -0.016476
23 0.014654 -0.120522 0.208093
24 -0.282524 -0.165969 0.047983
25 0.021819 0.001797 0.034187
26 0.004416 0.082398 0.097462
27 -0.100108 0.037873 0.132627
28 0.014370 0.032946 0.220108
29 0.130240 0.013271 0.238915
30 -0.000504 -0.005640 -0.069204
31 -0.012959 0.031463 0.044131
32 -0.126458 -0.014146 -0.007817
33 -0.002674 0.043155 0.056670
34 0.140083 -0.011336 0.808138
35 0.015077 0.003608 0.014204
36 0.008436 -0.031584 0.063634
37 -0.017615 0.073483 0.305565
38 0.024640 -0.021195 0.076495
39 0.048457 0.031691 0.432479
40 -0.093186 0.022389 0.047063
41 -0.029814 -0.010645 0.060947
42 0.068378 0.031370 -0.006877
43 0.010365 0.018316 0.166657
44 -0.045254 0.066824 0.277466
45 -0.003260 0.061704 0.270968
46 -0.233896 0.190044 -0.007006
47 0.000706 0.038677 0.105920
48 0.175943 0.180292 0.118224
49 0.072245 0.054918 0.724125
50 0.058064 -0.098089 0.420467
51 0.002148 -0.096144 -0.633693
52 0.016569 -0.097641 0.462242
53 -0.063020 0.056388 0.486041
54 -0.074718 -0.093658 0.423903
55 -0.017005 0.018696 0.397218
56 0.015824 -0.084793 0.655171
57 0.041161 0.095157 0.562926
58 -0.116737 0.061152 -0.135418
59 -0.032591 0.077563 0.527778
60 0.119114 0.067554 0.160738
61 -0.022703 0.031462 0.102338
62 -0.064905 -0.068242 -0.070108
63 0.034664 0.027693 0.075098
64 0.047642 -0.025756 -0.068656
65 -0.002896 0.031478 0.074361
66 0.024618 0.037672 0.148082
67 0.084465 -0.087599 -0.181433
68 0.017423 0.049013 -0.170004
69 -0.110438 -0.094062 -0.172592
70 -0.022303 0.072172 -0.153372
71 0.029008 -0.063470 -0.036460
72 0.007830 0.039236 -0.049696
73 0.006019 -0.000210 -0.038426
74 0.006658 0.013648 -0.011441
75 -0.004954 0.000333 -0.030592
76 -0.002728 0.010342 -0.003224
77 0.003174 -0.001966 -0.025497
78 0.001306 0.006844 0.039308
79 -0.005256 0.015900 0.027315
80 -0.007570 -0.013242 0.023161
81 0.009321 0.016474 0.013559
82 0.009086 -0.014330 0.024894
83 -0.001068 0.012233 0.014245
84 -0.000413 -0.013299 0.030037
85 -0.004175 0.031519 0.091649
86 -0.013194 0.044061 0.066428
87 0.000830 0.034292 0.094177
88 0.009477 0.044713 0.073668
89 0.001187 0.030311 0.100640
90 0.000793 0.036898 0.084875
91 -0.002260 -0.033221 -0.118206
92 -0.000184 -0.011756 -0.115197
93 -0.003197 -0.023004 -0.108342
94 -0.000804 -0.010245 -0.109674
95 0.004518 -0.024033 -0.114881
96 0.000501 -0.005795 -0.107946
97 -0.000792 0.024114 0.156663
98 -0.001606 0.019000 0.163669
99 0.001166 0.024394 0.156201
100 0.003182 0.019930 0.163346
101 0.000103 0.022621 0.154255
102 0.000092 0.020264 0.159999
103 0.003230 -0.015909 0.017436
104 0.002784 -0.021071 0.016614
105 -0.002745 -0.015883 0.016544
106 -0.001542 -0.020301 0.014451
107 -0.000075 -0.012909 0.021524
108 -0.000116 -0.018993 0.018488
109 0.001069 -0.169790 -0.168562
110 0.001964 -0.169292 -0.171994
111 -0.000350 -0.168997 -0.169206
112 -0.000329 -0.167781 -0.174283
113 -0.001808 -0.168073 -0.169300
114 -0.002615 -0.169725 -0.171704
115 -0.002205 0.066682 -0.203536
116 -0.001888 0.072224 -0.204082
117 -0.000114 0.066790 -0.201642
118 -0.000685 0.069526 -0.204169
119 0.001985 0.064297 -0.204760
120 0.000684 0.071835 -0.203672
121 -0.000521 0.067449 -0.342330
122 -0.000722 0.066185 -0.338988
123 0.000276 0.068358 -0.336897
124 0.000763 0.067098 -0.335698
125 0.000079 0.067208 -0.349798
126 0.000210 0.064587 -0.350087
127 -0.000047 -0.029943 -0.205233
128 -0.000111 -0.030539 -0.207566
129 0.000054 -0.030794 -0.210185
130 0.000073 -0.030997 -0.209766
131 0.000014 -0.028705 -0.196908
132 -0.000031 -0.028891 -0.195997
133 -0.849547 -0.494705 -1.141337
----------------------------------------
Tot -0.117278 -1.044706 -0.919915
----------------------------------------
Max 1.141337
Res 0.181140 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.141337 constrained
Stress-tensor-Voigt (kbar): -15.34 -14.99 -4.92 0.12 0.17 0.57
(Free)E + p*V (eV/cell) -117940.6439
Target enthalpy (eV/cell) -117979.5169
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.859 -0.031 1.624 1.903 1.664 -0.074 -0.142 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.728 1.856 -0.027 1.640 1.882 1.632 -0.076 -0.134 -0.072
0.006 0.006 0.004 0.006 0.006
3 6.730 1.851 -0.026 1.648 1.896 1.618 -0.072 -0.136 -0.077
0.006 0.006 0.004 0.005 0.006
4 6.688 1.815 -0.012 1.742 1.634 1.731 -0.079 -0.074 -0.093
0.006 0.004 0.003 0.007 0.005
5 6.713 1.855 -0.025 1.637 1.873 1.624 -0.074 -0.132 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.736 1.859 -0.029 1.615 1.902 1.646 -0.076 -0.137 -0.072
0.006 0.006 0.004 0.006 0.005
7 6.754 1.844 -0.027 1.637 1.918 1.649 -0.075 -0.142 -0.077
0.006 0.006 0.003 0.006 0.006
8 6.719 1.852 -0.025 1.638 1.876 1.633 -0.076 -0.133 -0.074
0.006 0.006 0.003 0.006 0.006
9 6.680 1.818 -0.011 1.706 1.626 1.756 -0.091 -0.074 -0.076
0.004 0.007 0.003 0.004 0.007
10 6.743 1.864 -0.031 1.668 1.891 1.615 -0.079 -0.140 -0.072
0.006 0.006 0.005 0.006 0.006
11 6.719 1.853 -0.025 1.646 1.882 1.617 -0.072 -0.133 -0.076
0.006 0.006 0.003 0.005 0.006
12 6.756 1.821 -0.025 1.755 1.686 1.766 -0.091 -0.086 -0.099
0.008 0.005 0.003 0.006 0.005
25 6.789 1.860 -0.040 1.746 1.748 1.741 -0.098 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.793 1.860 -0.041 1.748 1.752 1.746 -0.099 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.773 1.861 -0.038 1.755 1.721 1.735 -0.100 -0.100 -0.093
0.006 0.007 0.006 0.007 0.006
28 6.782 1.860 -0.039 1.749 1.727 1.752 -0.097 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.782 1.860 -0.039 1.760 1.726 1.740 -0.101 -0.102 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.785 1.860 -0.040 1.750 1.733 1.750 -0.098 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.799 1.861 -0.042 1.752 1.751 1.750 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.784 1.861 -0.040 1.746 1.737 1.748 -0.098 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.792 1.860 -0.040 1.748 1.751 1.743 -0.098 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.793 1.874 -0.047 1.794 1.653 1.781 -0.110 -0.081 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.801 1.861 -0.042 1.754 1.753 1.749 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.774 1.862 -0.039 1.747 1.721 1.745 -0.098 -0.100 -0.096
0.006 0.007 0.006 0.007 0.006
49 6.810 1.855 -0.040 1.759 1.750 1.760 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.042 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.817 1.855 -0.042 1.764 1.752 1.765 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.817 1.855 -0.042 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.817 1.856 -0.042 1.762 1.757 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.813 1.856 -0.042 1.761 1.755 1.760 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.755 1.761 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.832 1.856 -0.044 1.770 1.761 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.760 1.757 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.827 1.856 -0.043 1.767 1.760 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.152 0.354 0.228 1.962 1.977 1.965 1.977 1.953 0.010
0.008 0.010 0.008 0.010 0.228 0.230 0.229
14 11.166 0.352 0.236 1.963 1.971 1.965 1.973 1.954 0.010
0.009 0.011 0.009 0.010 0.229 0.237 0.237
15 11.195 0.402 0.213 1.966 1.978 1.971 1.982 1.962 0.009
0.008 0.009 0.006 0.008 0.239 0.232 0.210
16 11.200 0.397 0.214 1.959 1.978 1.971 1.974 1.972 0.008
0.007 0.010 0.009 0.008 0.213 0.236 0.242
17 11.205 0.400 0.216 1.969 1.973 1.971 1.979 1.964 0.008
0.009 0.010 0.007 0.008 0.240 0.237 0.214
18 11.163 0.349 0.235 1.959 1.978 1.970 1.972 1.967 0.008
0.007 0.010 0.008 0.009 0.215 0.236 0.240
19 11.154 0.345 0.237 1.953 1.973 1.964 1.973 1.960 0.011
0.009 0.011 0.009 0.011 0.234 0.233 0.231
20 11.169 0.359 0.228 1.972 1.976 1.973 1.975 1.958 0.008
0.007 0.009 0.008 0.008 0.227 0.236 0.224
21 11.159 0.351 0.233 1.946 1.974 1.966 1.975 1.968 0.010
0.009 0.011 0.009 0.010 0.235 0.234 0.228
22 11.231 0.421 0.271 1.983 1.976 1.942 1.976 1.984 0.005
0.011 0.008 0.010 0.004 0.219 0.212 0.209
23 11.143 0.339 0.238 1.952 1.974 1.962 1.973 1.961 0.011
0.009 0.011 0.009 0.011 0.232 0.232 0.229
24 11.205 0.409 0.212 1.971 1.980 1.973 1.979 1.959 0.008
0.007 0.009 0.007 0.008 0.232 0.235 0.216
37 11.213 0.416 0.195 1.976 1.980 1.975 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.236
38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.229
39 11.177 0.311 0.260 1.977 1.978 1.970 1.977 1.974 0.004
0.004 0.006 0.006 0.006 0.227 0.238 0.240
40 11.200 0.392 0.208 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.226 0.230
41 11.202 0.392 0.208 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.226 0.236
42 11.195 0.379 0.215 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
43 11.185 0.371 0.217 1.975 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.232
44 11.210 0.396 0.207 1.977 1.978 1.975 1.977 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.237
45 11.197 0.386 0.210 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.235
46 11.189 0.353 0.233 1.976 1.978 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.005 0.233 0.231 0.230
47 11.200 0.390 0.209 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.235
48 11.184 0.329 0.248 1.976 1.978 1.972 1.978 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.235 0.231
61 11.168 0.328 0.238 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.177 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.232
63 11.168 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.146 0.309 0.246 1.976 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.221 0.230
67 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.229
68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.229
70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.173 0.345 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.173 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.017 0.617 0.030 0.224 0.196 0.230 0.099 0.079 0.093
0.107 0.079 0.083 0.075 0.104
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1293 MB
siesta: ==============================
Begin CG move = 24
==============================
outcoor: Atomic coordinates (fractional):
0.48219548 0.42350018 0.37999787 1 1 O
0.48491459 0.92022199 0.37790211 1 2 O
0.98739173 0.17194404 0.37696286 1 3 O
1.01855346 0.66495250 0.38703675 1 4 O
0.65075509 0.17093292 0.37642506 1 5 O
0.65647050 0.67363236 0.38037732 1 6 O
0.82151191 0.42338855 0.37679679 1 7 O
0.82173595 0.91741158 0.37564255 1 8 O
0.16293623 0.44834004 0.38849810 1 9 O
0.14947127 0.91918257 0.38067696 1 10 O
0.31601297 0.17283590 0.37668786 1 11 O
0.31094638 0.66371657 0.38298297 1 12 O
0.64802530 0.34097147 0.36803688 2 13 Zn
0.65098592 0.83789412 0.36694591 2 14 Zn
0.99018535 0.33895218 0.37045507 2 15 Zn
0.99152917 0.83273286 0.36899842 2 16 Zn
0.32029685 0.34027908 0.36872917 2 17 Zn
0.31562468 0.83925904 0.36922661 2 18 Zn
0.48410205 0.08683149 0.36639709 2 19 Zn
0.49006377 0.59038377 0.36915046 2 20 Zn
0.15174445 0.08117336 0.36735511 2 21 Zn
0.14132533 0.57402672 0.35693546 2 22 Zn
0.81808650 0.08714832 0.36609202 2 23 Zn
0.82064844 0.59012107 0.37005856 2 24 Zn
0.65059790 0.33043209 0.32370123 1 25 O
0.65051816 0.82823966 0.32321754 1 26 O
0.98961702 0.33317809 0.32554972 1 27 O
0.98615179 0.82595232 0.32496082 1 28 O
0.31519808 0.33262685 0.32445576 1 29 O
0.31669127 0.82629901 0.32539891 1 30 O
0.48401863 0.08016153 0.32257813 1 31 O
0.48455016 0.58151021 0.32497723 1 32 O
0.15128694 0.07929107 0.32306566 1 33 O
0.15148335 0.58137820 0.31539288 1 34 O
0.81796330 0.08105052 0.32234986 1 35 O
0.81988852 0.58214934 0.32556183 1 36 O
0.81875629 0.41277109 0.31106251 2 37 Zn
0.81819172 0.91231093 0.30992297 2 38 Zn
0.15085938 0.40103071 0.30825389 2 39 Zn
0.15133363 0.91163911 0.30975423 2 40 Zn
0.48391583 0.41294875 0.30992078 2 41 Zn
0.48334946 0.91210360 0.30980447 2 42 Zn
0.65082048 0.16400537 0.30884503 2 43 Zn
0.65169927 0.66232875 0.30928323 2 44 Zn
0.31746086 0.16381233 0.30919965 2 45 Zn
0.32813059 0.66861381 0.30748396 2 46 Zn
0.98499532 0.16505262 0.30949577 2 47 Zn
0.97358211 0.66811785 0.30710563 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.18167531 0.59256398 0.40186985 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 25
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -5.8148 D
Electric field for dipole correction = 0.000000 -0.000000 0.001607 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.5420 -117979.9040 -117979.9888 0.2202 -4.8176
Dipole moment in unit cell = -0.0000 0.0000 -12.0646 D
Electric field for dipole correction = 0.000000 -0.000000 0.003335 Ry/Bohr/e
siesta: 2 -117994.2226 -117977.5193 -117977.5974 1.7912 -3.2046
Dipole moment in unit cell = -0.0000 0.0000 -6.2964 D
Electric field for dipole correction = 0.000000 -0.000000 0.001740 Ry/Bohr/e
siesta: 3 -117979.4729 -117979.8311 -117979.8643 0.1906 -4.8203
Dipole moment in unit cell = -0.0000 0.0000 -6.1339 D
Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e
siesta: 4 -117979.4359 -117979.8478 -117979.9348 0.1012 -4.8464
Dipole moment in unit cell = -0.0000 0.0000 -6.1401 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 5 -117979.4343 -117979.8376 -117979.9195 0.1044 -4.8508
Dipole moment in unit cell = -0.0000 0.0000 -5.8491 D
Electric field for dipole correction = 0.000000 -0.000000 0.001617 Ry/Bohr/e
siesta: 6 -117979.3943 -117979.7589 -117979.8417 0.0979 -4.9324
Dipole moment in unit cell = -0.0000 0.0000 -5.7650 D
Electric field for dipole correction = 0.000000 -0.000000 0.001593 Ry/Bohr/e
siesta: 7 -117979.3928 -117979.7194 -117979.8044 0.0950 -4.9573
Dipole moment in unit cell = -0.0000 0.0000 -5.8049 D
Electric field for dipole correction = 0.000000 -0.000000 0.001604 Ry/Bohr/e
siesta: 8 -117979.3909 -117979.7150 -117979.8014 0.0942 -4.9543
Dipole moment in unit cell = -0.0000 0.0000 -6.1885 D
Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e
siesta: 9 -117979.3816 -117979.5600 -117979.6460 0.1327 -4.9391
Dipole moment in unit cell = -0.0000 0.0000 -6.1823 D
Electric field for dipole correction = 0.000000 -0.000000 0.001709 Ry/Bohr/e
siesta: 10 -117979.3793 -117979.5598 -117979.6433 0.1039 -4.9409
Dipole moment in unit cell = -0.0000 0.0000 -6.0692 D
Electric field for dipole correction = 0.000000 -0.000000 0.001678 Ry/Bohr/e
siesta: 11 -117979.3679 -117979.5108 -117979.5946 0.0753 -4.9594
Dipole moment in unit cell = -0.0000 0.0000 -6.1130 D
Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e
siesta: 12 -117979.3676 -117979.4126 -117979.5001 0.0269 -4.9679
Dipole moment in unit cell = -0.0000 0.0000 -6.2017 D
Electric field for dipole correction = 0.000000 -0.000000 0.001714 Ry/Bohr/e
siesta: 13 -117979.3642 -117979.3829 -117979.4734 0.0260 -4.9572
Dipole moment in unit cell = -0.0000 0.0000 -6.3516 D
Electric field for dipole correction = 0.000000 -0.000000 0.001756 Ry/Bohr/e
siesta: 14 -117979.3632 -117979.3490 -117979.4380 0.0412 -4.9274
Dipole moment in unit cell = -0.0000 0.0000 -6.3667 D
Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e
siesta: 15 -117979.3628 -117979.3495 -117979.4349 0.0321 -4.9257
Dipole moment in unit cell = -0.0000 0.0000 -6.3577 D
Electric field for dipole correction = 0.000000 -0.000000 0.001757 Ry/Bohr/e
siesta: 16 -117979.3601 -117979.3286 -117979.4141 0.0266 -4.9160
Dipole moment in unit cell = -0.0000 0.0000 -6.1791 D
Electric field for dipole correction = 0.000000 -0.000000 0.001708 Ry/Bohr/e
siesta: 17 -117979.3564 -117979.3214 -117979.4060 0.0187 -4.9292
Dipole moment in unit cell = -0.0000 0.0000 -6.1578 D
Electric field for dipole correction = 0.000000 -0.000000 0.001702 Ry/Bohr/e
siesta: 18 -117979.3561 -117979.3144 -117979.3994 0.0148 -4.9314
Dipole moment in unit cell = -0.0000 0.0000 -6.1063 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: 19 -117979.3553 -117979.3064 -117979.3914 0.0064 -4.9358
Dipole moment in unit cell = -0.0000 0.0000 -6.0596 D
Electric field for dipole correction = 0.000000 -0.000000 0.001675 Ry/Bohr/e
siesta: 20 -117979.3541 -117979.3183 -117979.4039 0.0143 -4.9346
Dipole moment in unit cell = -0.0000 0.0000 -6.0735 D
Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e
siesta: 21 -117979.3542 -117979.3213 -117979.4076 0.0103 -4.9316
Dipole moment in unit cell = -0.0000 0.0000 -6.0485 D
Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e
siesta: 22 -117979.3541 -117979.3225 -117979.4086 0.0084 -4.9332
Dipole moment in unit cell = -0.0000 0.0000 -6.0407 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 23 -117979.3539 -117979.3229 -117979.4093 0.0051 -4.9324
Dipole moment in unit cell = -0.0000 0.0000 -6.0326 D
Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e
siesta: 24 -117979.3538 -117979.3227 -117979.4091 0.0046 -4.9335
Dipole moment in unit cell = -0.0000 0.0000 -6.0279 D
Electric field for dipole correction = 0.000000 -0.000000 0.001666 Ry/Bohr/e
siesta: 25 -117979.3539 -117979.3310 -117979.4175 0.0027 -4.9336
Dipole moment in unit cell = -0.0000 0.0000 -6.0429 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 26 -117979.3540 -117979.3353 -117979.4216 0.0046 -4.9324
Dipole moment in unit cell = -0.0000 0.0000 -6.0305 D
Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e
siesta: 27 -117979.3540 -117979.3339 -117979.4200 0.0027 -4.9333
Dipole moment in unit cell = -0.0000 0.0000 -6.0326 D
Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e
siesta: 28 -117979.3542 -117979.3358 -117979.4220 0.0022 -4.9325
Dipole moment in unit cell = -0.0000 0.0000 -6.0298 D
Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e
siesta: 29 -117979.3542 -117979.3367 -117979.4227 0.0024 -4.9328
Dipole moment in unit cell = -0.0000 0.0000 -6.0379 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 30 -117979.3538 -117979.3456 -117979.4317 0.0013 -4.9336
Dipole moment in unit cell = -0.0000 0.0000 -6.0375 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 31 -117979.3537 -117979.3458 -117979.4322 0.0013 -4.9342
Dipole moment in unit cell = -0.0000 0.0000 -6.0413 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 32 -117979.3537 -117979.3480 -117979.4344 0.0007 -4.9346
Dipole moment in unit cell = -0.0000 0.0000 -6.0435 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 33 -117979.3537 -117979.3488 -117979.4352 0.0009 -4.9346
Dipole moment in unit cell = -0.0000 0.0000 -6.0467 D
Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e
siesta: 34 -117979.3537 -117979.3490 -117979.4354 0.0009 -4.9346
Dipole moment in unit cell = -0.0000 0.0000 -6.0477 D
Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e
siesta: 35 -117979.3536 -117979.3503 -117979.4366 0.0007 -4.9348
Dipole moment in unit cell = -0.0000 0.0000 -6.0494 D
Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e
siesta: 36 -117979.3536 -117979.3506 -117979.4369 0.0005 -4.9345
Dipole moment in unit cell = -0.0000 0.0000 -6.0485 D
Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e
siesta: 37 -117979.3536 -117979.3507 -117979.4371 0.0004 -4.9346
Dipole moment in unit cell = -0.0000 0.0000 -6.0483 D
Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e
siesta: E_KS(eV) = -117979.3509
siesta: Atomic forces (eV/Ang):
1 0.182997 0.236078 -0.064127
2 -0.041014 -0.001097 -0.150024
3 0.020324 -0.250111 -0.080848
4 0.859800 -0.946378 -0.128537
5 0.127035 0.068688 -0.165110
6 -0.126953 0.082401 -0.135602
7 0.094333 -0.305992 0.064386
8 0.038502 0.118541 -0.040437
9 -0.161425 -0.711846 -0.535000
10 0.450054 -0.004952 -0.066674
11 -0.072024 -0.133826 -0.165297
12 -0.190782 0.014294 0.128231
13 0.345579 -0.268084 -0.096731
14 -0.000751 -0.073187 0.121377
15 -0.328886 -0.220860 -0.183407
16 -0.195948 -0.000423 0.024843
17 0.028854 -0.496517 -0.017351
18 0.192354 0.016599 -0.069599
19 -0.114277 0.107875 0.043512
20 0.571822 -0.490886 -0.079462
21 -0.082694 0.021294 0.099882
22 -0.586865 0.250879 -3.583800
23 0.134800 0.063210 0.037096
24 -0.162799 -0.040969 -0.125871
25 -0.052447 0.003341 0.073180
26 0.007862 0.120682 0.112245
27 -0.311225 -0.124540 0.314755
28 -0.046908 0.171456 0.142244
29 0.334431 -0.119668 0.353709
30 0.025316 0.260190 0.089406
31 0.000287 0.023496 0.063294
32 -0.096823 0.030340 0.012367
33 -0.013174 0.007433 0.082270
34 -0.124909 -0.247404 1.881812
35 0.025179 -0.001615 0.082138
36 0.075124 0.107138 -0.049707
37 0.034561 0.109860 0.100098
38 0.094316 -0.012220 0.077407
39 0.044799 0.757539 -0.393482
40 -0.007207 0.028317 0.053719
41 0.032899 0.108431 0.000962
42 -0.025819 0.015093 0.022782
43 -0.007418 -0.031996 0.088651
44 0.015221 -0.184457 0.126329
45 -0.001850 -0.031492 0.098971
46 0.028232 0.026609 0.083882
47 0.002512 0.020389 0.016875
48 0.048422 0.032422 0.268365
49 0.054409 0.043438 0.754185
50 0.057875 -0.102241 0.429028
51 0.003974 -0.177216 -0.186041
52 0.008982 -0.102916 0.457750
53 -0.049600 0.041984 0.501322
54 -0.066888 -0.094280 0.405604
55 -0.017722 0.010671 0.420353
56 0.012884 -0.066004 0.689711
57 0.032414 0.073867 0.576183
58 -0.136726 0.096412 -0.167589
59 -0.023920 0.063884 0.578249
60 0.138732 0.102910 0.044150
61 -0.022032 0.046355 0.131610
62 -0.068728 -0.081665 -0.018374
63 0.024059 0.048698 0.108023
64 0.047108 -0.021170 -0.022751
65 0.007450 0.053868 0.107212
66 0.027794 -0.035974 0.232782
67 0.019793 -0.060126 -0.123440
68 0.018089 0.033014 -0.151736
69 -0.060245 -0.047101 -0.102395
70 -0.024529 0.060265 -0.144352
71 0.044289 -0.051042 -0.003351
72 0.009399 0.015684 -0.034789
73 0.005316 -0.003648 -0.050857
74 0.005675 0.017928 -0.031153
75 -0.003212 -0.003797 -0.045398
76 -0.001428 0.011643 -0.020418
77 0.001974 -0.006939 -0.040284
78 0.000653 0.017301 0.009004
79 0.003782 0.011983 -0.005805
80 -0.006903 -0.008806 0.011822
81 0.002027 0.009960 -0.020472
82 0.008213 -0.010731 0.013883
83 -0.002894 0.009653 -0.004746
84 -0.000391 -0.009438 0.017435
85 -0.002799 0.039902 0.101653
86 -0.009556 0.037434 0.076625
87 0.000167 0.042156 0.106595
88 0.005328 0.038717 0.085001
89 0.000490 0.033810 0.109808
90 0.001344 0.033178 0.096036
91 -0.002478 -0.033879 -0.097263
92 0.000089 -0.010793 -0.109253
93 0.001362 -0.025539 -0.095783
94 -0.000943 -0.010282 -0.104149
95 0.000156 -0.026995 -0.104524
96 0.000407 -0.005089 -0.102290
97 -0.000654 0.022175 0.152437
98 -0.000724 0.020471 0.159698
99 0.000861 0.022304 0.152067
100 0.002415 0.021491 0.159185
101 0.000290 0.021514 0.151401
102 -0.000018 0.021310 0.156977
103 0.002435 -0.014916 0.012661
104 0.002688 -0.020705 0.014674
105 -0.001959 -0.014811 0.011695
106 -0.001339 -0.020013 0.012225
107 -0.000043 -0.012113 0.015283
108 -0.000143 -0.018864 0.016383
109 0.000602 -0.169653 -0.167662
110 0.001597 -0.170876 -0.170830
111 -0.000294 -0.168653 -0.168282
112 -0.000402 -0.169859 -0.172185
113 -0.001435 -0.167844 -0.168562
114 -0.002221 -0.171239 -0.170425
115 -0.001669 0.067855 -0.201969
116 -0.001759 0.071705 -0.203770
117 -0.000137 0.067963 -0.200933
118 -0.000746 0.069296 -0.204027
119 0.001478 0.065402 -0.203177
120 0.000603 0.071402 -0.203341
121 -0.000383 0.067351 -0.342309
122 -0.000617 0.066576 -0.338982
123 0.000160 0.068235 -0.336850
124 0.000607 0.067532 -0.335690
125 0.000082 0.066977 -0.349967
126 0.000227 0.065073 -0.350079
127 -0.000044 -0.029989 -0.205387
128 -0.000093 -0.030583 -0.207725
129 0.000051 -0.030837 -0.210343
130 0.000040 -0.031030 -0.209919
131 0.000006 -0.028787 -0.197091
132 -0.000028 -0.028952 -0.196136
133 -1.170332 1.030863 0.896267
----------------------------------------
Tot -0.064243 -1.221111 -0.794154
----------------------------------------
Max 3.583800
Res 0.280318 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.583800 constrained
Stress-tensor-Voigt (kbar): -16.05 -16.42 -5.70 -0.27 -0.29 0.39
(Free)E + p*V (eV/cell) -117937.3353
Target enthalpy (eV/cell) -117979.4373
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.855 -0.031 1.638 1.912 1.662 -0.078 -0.145 -0.077
0.006 0.006 0.004 0.006 0.006
2 6.740 1.853 -0.028 1.643 1.893 1.639 -0.077 -0.136 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.737 1.849 -0.026 1.645 1.905 1.624 -0.071 -0.138 -0.078
0.006 0.006 0.003 0.005 0.007
4 6.666 1.822 -0.012 1.728 1.650 1.682 -0.078 -0.073 -0.079
0.007 0.004 0.004 0.006 0.005
5 6.721 1.853 -0.026 1.639 1.884 1.625 -0.075 -0.134 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.749 1.856 -0.030 1.628 1.905 1.652 -0.078 -0.138 -0.073
0.006 0.006 0.004 0.006 0.006
7 6.762 1.842 -0.027 1.641 1.925 1.650 -0.075 -0.143 -0.078
0.006 0.006 0.003 0.006 0.006
8 6.733 1.848 -0.026 1.643 1.888 1.638 -0.078 -0.135 -0.074
0.006 0.006 0.003 0.006 0.006
9 6.728 1.828 -0.022 1.741 1.644 1.773 -0.108 -0.075 -0.081
0.005 0.008 0.004 0.004 0.008
10 6.767 1.857 -0.032 1.674 1.906 1.629 -0.080 -0.143 -0.074
0.006 0.006 0.005 0.006 0.007
11 6.732 1.850 -0.026 1.647 1.897 1.622 -0.073 -0.136 -0.077
0.006 0.006 0.003 0.005 0.007
12 6.753 1.821 -0.024 1.758 1.689 1.750 -0.092 -0.083 -0.096
0.008 0.005 0.003 0.007 0.005
25 6.791 1.860 -0.040 1.746 1.752 1.742 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.793 1.860 -0.041 1.745 1.754 1.745 -0.099 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.779 1.861 -0.039 1.759 1.728 1.733 -0.101 -0.102 -0.093
0.006 0.007 0.006 0.007 0.006
28 6.781 1.860 -0.039 1.747 1.730 1.748 -0.097 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.788 1.860 -0.040 1.763 1.734 1.738 -0.102 -0.103 -0.094
0.007 0.007 0.006 0.007 0.006
30 6.786 1.860 -0.039 1.749 1.734 1.750 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.798 1.860 -0.041 1.749 1.754 1.747 -0.099 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.782 1.860 -0.039 1.742 1.735 1.750 -0.098 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.790 1.860 -0.040 1.744 1.755 1.739 -0.097 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.774 1.871 -0.042 1.781 1.652 1.770 -0.105 -0.085 -0.102
0.007 0.008 0.006 0.007 0.007
35 6.799 1.861 -0.042 1.751 1.756 1.746 -0.100 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.772 1.861 -0.038 1.741 1.723 1.747 -0.097 -0.100 -0.097
0.006 0.007 0.006 0.006 0.006
49 6.807 1.855 -0.040 1.757 1.751 1.758 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.816 1.855 -0.041 1.767 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.829 1.856 -0.044 1.772 1.760 1.765 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.751 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.816 1.855 -0.041 1.763 1.752 1.764 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.817 1.855 -0.042 1.767 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.815 1.856 -0.041 1.760 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.810 1.856 -0.041 1.758 1.756 1.758 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.758 1.755 1.759 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.831 1.856 -0.044 1.769 1.761 1.773 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.828 1.856 -0.043 1.766 1.762 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.350 0.229 1.963 1.978 1.965 1.977 1.954 0.010
0.008 0.010 0.008 0.010 0.227 0.230 0.229
14 11.150 0.334 0.244 1.961 1.973 1.964 1.973 1.951 0.010
0.009 0.011 0.009 0.010 0.229 0.238 0.235
15 11.189 0.395 0.217 1.966 1.978 1.971 1.982 1.962 0.009
0.008 0.009 0.006 0.008 0.238 0.233 0.207
16 11.171 0.363 0.228 1.958 1.978 1.970 1.974 1.969 0.008
0.007 0.010 0.009 0.009 0.214 0.237 0.240
17 11.187 0.378 0.226 1.968 1.974 1.971 1.979 1.963 0.008
0.009 0.009 0.006 0.008 0.238 0.237 0.212
18 11.166 0.359 0.229 1.961 1.980 1.971 1.974 1.968 0.008
0.007 0.009 0.008 0.009 0.211 0.235 0.238
19 11.148 0.336 0.241 1.952 1.973 1.964 1.974 1.959 0.011
0.009 0.011 0.009 0.011 0.233 0.234 0.231
20 11.169 0.364 0.225 1.971 1.978 1.973 1.976 1.961 0.008
0.007 0.009 0.008 0.008 0.226 0.236 0.221
21 11.152 0.341 0.238 1.944 1.974 1.966 1.977 1.967 0.010
0.009 0.011 0.008 0.010 0.234 0.236 0.227
22 11.243 0.394 0.294 1.981 1.975 1.947 1.975 1.983 0.006
0.010 0.008 0.009 0.006 0.217 0.229 0.210
23 11.144 0.342 0.236 1.952 1.975 1.964 1.974 1.960 0.011
0.009 0.011 0.009 0.011 0.231 0.232 0.228
24 11.191 0.392 0.217 1.970 1.980 1.971 1.979 1.959 0.008
0.007 0.009 0.006 0.008 0.230 0.236 0.218
37 11.206 0.409 0.199 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.006 0.007 0.229 0.223 0.234
38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.234 0.224 0.229
39 11.178 0.314 0.259 1.976 1.978 1.972 1.976 1.972 0.005
0.004 0.006 0.006 0.006 0.229 0.237 0.238
40 11.200 0.392 0.208 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.226 0.230
41 11.197 0.388 0.209 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.226 0.234
42 11.193 0.378 0.215 1.975 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.226 0.231
43 11.184 0.370 0.218 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.233
44 11.210 0.398 0.206 1.977 1.978 1.974 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.225 0.237
45 11.196 0.385 0.211 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.236
46 11.182 0.346 0.235 1.975 1.977 1.972 1.978 1.975 0.006
0.006 0.007 0.005 0.005 0.232 0.230 0.232
47 11.199 0.389 0.210 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.236
48 11.185 0.337 0.243 1.975 1.977 1.972 1.978 1.975 0.006
0.006 0.007 0.005 0.005 0.234 0.234 0.233
61 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.173 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.170 0.331 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.146 0.310 0.245 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.221 0.230
67 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.230
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.180 0.346 0.230 1.975 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.231
70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.173 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.029 0.624 0.030 0.223 0.179 0.235 0.094 0.100 0.099
0.110 0.080 0.077 0.075 0.102
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1300 MB
siesta: ==============================
Begin CG move = 25
==============================
outcoor: Atomic coordinates (fractional):
0.48203691 0.42513807 0.38027741 1 1 O
0.48346645 0.91966449 0.37822065 1 2 O
0.98687019 0.17198780 0.37707946 1 3 O
1.02340196 0.66284498 0.38789117 1 4 O
0.65101457 0.17145191 0.37663637 1 5 O
0.65589836 0.67302228 0.38066857 1 6 O
0.82116398 0.42331320 0.37685299 1 7 O
0.82170702 0.91826765 0.37588756 1 8 O
0.16249663 0.44832731 0.38916527 1 9 O
0.15042540 0.91873525 0.38105141 1 10 O
0.31634836 0.17276320 0.37690922 1 11 O
0.30970230 0.66432743 0.38303099 1 12 O
0.64780265 0.34102999 0.36807703 2 13 Zn
0.65041486 0.83760928 0.36679692 2 14 Zn
0.99047583 0.33954783 0.37046709 2 15 Zn
0.99111042 0.83143121 0.36883013 2 16 Zn
0.31946086 0.34079542 0.36858189 2 17 Zn
0.31545239 0.83784723 0.36924312 2 18 Zn
0.48413830 0.08657962 0.36623640 2 19 Zn
0.48924967 0.59040258 0.36913880 2 20 Zn
0.15138362 0.08190284 0.36712621 2 21 Zn
0.14179258 0.57408359 0.35581251 2 22 Zn
0.81825907 0.08772263 0.36592196 2 23 Zn
0.82161677 0.59066175 0.37004256 2 24 Zn
0.65041214 0.33043901 0.32372035 1 25 O
0.65050379 0.82809190 0.32318969 1 26 O
0.98963549 0.33287690 0.32557926 1 27 O
0.98601615 0.82605584 0.32484599 1 28 O
0.31510547 0.33243617 0.32439145 1 29 O
0.31672028 0.82666716 0.32552966 1 30 O
0.48407942 0.08006617 0.32258139 1 31 O
0.48493110 0.58162299 0.32502553 1 32 O
0.15127442 0.07912091 0.32306877 1 33 O
0.15068936 0.58104913 0.31552631 1 34 O
0.81794158 0.08104115 0.32238180 1 35 O
0.82002685 0.58244441 0.32552889 1 36 O
0.81888487 0.41265608 0.31086818 2 37 Zn
0.81823692 0.91235437 0.30988897 2 38 Zn
0.15067480 0.40201371 0.30766414 2 39 Zn
0.15171837 0.91157740 0.30973888 2 40 Zn
0.48410289 0.41313778 0.30987697 2 41 Zn
0.48302515 0.91198977 0.30982167 2 42 Zn
0.65077231 0.16385177 0.30873855 2 43 Zn
0.65193816 0.66183777 0.30909973 2 44 Zn
0.31746048 0.16348380 0.30900533 2 45 Zn
0.32908068 0.66803599 0.30754074 2 46 Zn
0.98500338 0.16496188 0.30942663 2 47 Zn
0.97286263 0.66756452 0.30709721 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.18117234 0.59557001 0.40275517 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 26
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.0731 D
Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.5727 -117979.1520 -117979.2383 0.0884 -5.0184
Dipole moment in unit cell = -0.0000 0.0000 -12.9125 D
Electric field for dipole correction = 0.000000 -0.000000 0.003569 Ry/Bohr/e
siesta: 2 -117984.4463 -117978.9637 -117979.0601 1.7883 -3.4034
Dipole moment in unit cell = -0.0000 0.0000 -6.4801 D
Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e
siesta: 3 -117979.5525 -117979.1718 -117979.2249 0.0919 -4.9639
Dipole moment in unit cell = -0.0000 0.0000 -6.4876 D
Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e
siesta: 4 -117979.5504 -117979.1761 -117979.2611 0.0903 -4.9603
Dipole moment in unit cell = -0.0000 0.0000 -6.3290 D
Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e
siesta: 5 -117979.5374 -117979.1966 -117979.2812 0.0791 -4.9706
Dipole moment in unit cell = -0.0000 0.0000 -6.3604 D
Electric field for dipole correction = 0.000000 -0.000000 0.001758 Ry/Bohr/e
siesta: 6 -117979.5360 -117979.2249 -117979.3122 0.0679 -4.9504
Dipole moment in unit cell = -0.0000 0.0000 -6.4412 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 7 -117979.5341 -117979.2560 -117979.3419 0.0617 -4.9325
Dipole moment in unit cell = -0.0000 0.0000 -6.5451 D
Electric field for dipole correction = 0.000000 -0.000000 0.001809 Ry/Bohr/e
siesta: 8 -117979.5411 -117979.3528 -117979.4371 0.0377 -4.8917
Dipole moment in unit cell = -0.0000 0.0000 -6.4240 D
Electric field for dipole correction = 0.000000 -0.000000 0.001776 Ry/Bohr/e
siesta: 9 -117979.5385 -117979.3792 -117979.4624 0.0312 -4.9060
Dipole moment in unit cell = -0.0000 0.0000 -6.1289 D
Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e
siesta: 10 -117979.5368 -117979.4414 -117979.5240 0.0327 -4.9420
Dipole moment in unit cell = -0.0000 0.0000 -6.1684 D
Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e
siesta: 11 -117979.5367 -117979.4433 -117979.5271 0.0221 -4.9371
Dipole moment in unit cell = -0.0000 0.0000 -6.0919 D
Electric field for dipole correction = 0.000000 -0.000000 0.001684 Ry/Bohr/e
siesta: 12 -117979.5334 -117979.4677 -117979.5507 0.0170 -4.9505
Dipole moment in unit cell = -0.0000 0.0000 -6.0879 D
Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e
siesta: 13 -117979.5314 -117979.4770 -117979.5617 0.0136 -4.9529
Dipole moment in unit cell = -0.0000 0.0000 -6.1647 D
Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e
siesta: 14 -117979.5293 -117979.4980 -117979.5838 0.0100 -4.9480
Dipole moment in unit cell = -0.0000 0.0000 -6.1898 D
Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e
siesta: 15 -117979.5294 -117979.5017 -117979.5870 0.0107 -4.9464
Dipole moment in unit cell = -0.0000 0.0000 -6.2286 D
Electric field for dipole correction = 0.000000 -0.000000 0.001722 Ry/Bohr/e
siesta: 16 -117979.5288 -117979.5087 -117979.5934 0.0039 -4.9452
Dipole moment in unit cell = -0.0000 0.0000 -6.2159 D
Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e
siesta: 17 -117979.5283 -117979.5109 -117979.5956 0.0081 -4.9490
Dipole moment in unit cell = -0.0000 0.0000 -6.1937 D
Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e
siesta: 18 -117979.5276 -117979.5088 -117979.5939 0.0039 -4.9555
Dipole moment in unit cell = -0.0000 0.0000 -6.1967 D
Electric field for dipole correction = 0.000000 -0.000000 0.001713 Ry/Bohr/e
siesta: 19 -117979.5275 -117979.5101 -117979.5957 0.0042 -4.9570
Dipole moment in unit cell = -0.0000 0.0000 -6.2058 D
Electric field for dipole correction = 0.000000 -0.000000 0.001715 Ry/Bohr/e
siesta: 20 -117979.5274 -117979.5150 -117979.6008 0.0030 -4.9562
Dipole moment in unit cell = -0.0000 0.0000 -6.2052 D
Electric field for dipole correction = 0.000000 -0.000000 0.001715 Ry/Bohr/e
siesta: 21 -117979.5273 -117979.5165 -117979.6021 0.0022 -4.9565
Dipole moment in unit cell = -0.0000 0.0000 -6.2233 D
Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e
siesta: 22 -117979.5273 -117979.5207 -117979.6064 0.0015 -4.9534
Dipole moment in unit cell = -0.0000 0.0000 -6.2195 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 23 -117979.5274 -117979.5206 -117979.6062 0.0009 -4.9541
Dipole moment in unit cell = -0.0000 0.0000 -6.2191 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 24 -117979.5273 -117979.5208 -117979.6065 0.0008 -4.9542
Dipole moment in unit cell = -0.0000 0.0000 -6.2178 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 25 -117979.5273 -117979.5214 -117979.6071 0.0008 -4.9543
Dipole moment in unit cell = -0.0000 0.0000 -6.2182 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 26 -117979.5272 -117979.5242 -117979.6099 0.0006 -4.9540
Dipole moment in unit cell = -0.0000 0.0000 -6.2176 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 27 -117979.5272 -117979.5238 -117979.6095 0.0006 -4.9538
Dipole moment in unit cell = -0.0000 0.0000 -6.2166 D
Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e
siesta: 28 -117979.5272 -117979.5238 -117979.6095 0.0005 -4.9539
Dipole moment in unit cell = -0.0000 0.0000 -6.2101 D
Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e
siesta: E_KS(eV) = -117979.5248
siesta: Atomic forces (eV/Ang):
1 0.122462 -0.086417 -0.188105
2 0.163210 0.067509 -0.266086
3 0.079174 -0.166531 -0.101877
4 0.295657 -0.425187 -0.415881
5 0.043768 -0.029729 -0.228348
6 -0.001372 0.141871 -0.259106
7 0.103624 -0.185692 0.030527
8 0.032633 -0.058181 -0.163996
9 -0.031848 -0.255096 -0.709184
10 0.154007 0.074595 -0.267428
11 -0.086282 -0.066719 -0.228935
12 0.002348 -0.077842 0.081704
13 0.242337 -0.179733 -0.065939
14 0.082111 -0.002169 0.203168
15 -0.237210 -0.252917 -0.090152
16 -0.041862 0.051843 0.170887
17 0.108699 -0.395990 0.104526
18 0.141727 0.245858 -0.016415
19 -0.073725 0.099929 0.111502
20 0.461198 -0.336503 -0.006000
21 -0.011065 -0.152149 0.269886
22 -0.407331 0.125458 -1.771107
23 0.070295 -0.039218 0.126564
24 -0.245105 -0.120323 -0.025543
25 -0.010339 0.001900 0.052313
26 0.005308 0.098966 0.105162
27 -0.188807 -0.033758 0.212971
28 -0.013627 0.094992 0.186022
29 0.216422 -0.045137 0.288952
30 0.011114 0.109173 0.001072
31 -0.006813 0.027804 0.053999
32 -0.114816 0.005856 -0.000008
33 -0.007285 0.028234 0.069155
34 0.025446 -0.117075 1.372064
35 0.019489 0.002279 0.044798
36 0.040134 0.029455 0.012391
37 0.006658 0.097608 0.216507
38 0.056184 -0.020478 0.077171
39 0.049920 0.367973 -0.061300
40 -0.053279 0.025355 0.051453
41 -0.003151 0.042919 0.028183
42 0.032393 0.026367 0.004184
43 0.001480 -0.003448 0.134448
44 -0.018348 -0.037535 0.222256
45 -0.009095 0.014150 0.194712
46 -0.129104 0.127368 0.034091
47 0.003472 0.025193 0.062549
48 0.130867 0.110537 0.191718
49 0.064101 0.049350 0.738081
50 0.057806 -0.099654 0.423729
51 0.002749 -0.132680 -0.416516
52 0.013380 -0.099623 0.459936
53 -0.056809 0.049961 0.492836
54 -0.071260 -0.093786 0.415760
55 -0.017249 0.014783 0.407652
56 0.014419 -0.076297 0.670340
57 0.037132 0.085208 0.568730
58 -0.125686 0.077205 -0.150958
59 -0.028686 0.070758 0.550612
60 0.127778 0.083643 0.109040
61 -0.022372 0.038197 0.115967
62 -0.066543 -0.074297 -0.045934
63 0.029886 0.037296 0.090419
64 0.047248 -0.023556 -0.047579
65 0.001750 0.041656 0.089666
66 0.025990 0.005073 0.186341
67 0.054790 -0.074742 -0.153995
68 0.017633 0.041370 -0.161313
69 -0.087411 -0.072502 -0.139676
70 -0.023261 0.066351 -0.148435
71 0.035896 -0.057670 -0.021257
72 0.008582 0.028501 -0.042437
73 0.005681 -0.001895 -0.044420
74 0.006118 0.015730 -0.020973
75 -0.004150 -0.001612 -0.037631
76 -0.002045 0.011012 -0.011615
77 0.002642 -0.004307 -0.032554
78 0.000947 0.011592 0.024902
79 -0.001162 0.014044 0.011873
80 -0.007242 -0.011081 0.017526
81 0.006028 0.013453 -0.002383
82 0.008635 -0.012566 0.019471
83 -0.001910 0.011004 0.005164
84 -0.000350 -0.011493 0.023956
85 -0.003547 0.035510 0.096546
86 -0.011530 0.040916 0.071515
87 0.000505 0.038000 0.100116
88 0.007565 0.041841 0.079318
89 0.000883 0.032049 0.105119
90 0.001060 0.035042 0.090288
91 -0.002380 -0.033520 -0.108312
92 -0.000073 -0.011369 -0.112150
93 -0.001097 -0.024146 -0.102204
94 -0.000835 -0.010293 -0.106833
95 0.002528 -0.025403 -0.109746
96 0.000438 -0.005533 -0.105032
97 -0.000713 0.023169 0.154544
98 -0.001199 0.019715 0.161621
99 0.001007 0.023353 0.154091
100 0.002835 0.020691 0.161184
101 0.000178 0.022026 0.152745
102 0.000039 0.020774 0.158362
103 0.002854 -0.015392 0.014937
104 0.002741 -0.020803 0.015477
105 -0.002378 -0.015323 0.014008
106 -0.001429 -0.020076 0.013218
107 -0.000051 -0.012494 0.018354
108 -0.000132 -0.018827 0.017249
109 0.000853 -0.169673 -0.168131
110 0.001798 -0.169981 -0.171396
111 -0.000326 -0.168788 -0.168759
112 -0.000368 -0.168710 -0.173258
113 -0.001622 -0.167912 -0.168946
114 -0.002424 -0.170394 -0.171044
115 -0.001956 0.067154 -0.202822
116 -0.001826 0.071784 -0.203988
117 -0.000118 0.067273 -0.201331
118 -0.000708 0.069227 -0.204165
119 0.001751 0.064741 -0.204047
120 0.000641 0.071439 -0.203580
121 -0.000462 0.067492 -0.341804
122 -0.000672 0.066500 -0.338461
123 0.000223 0.068395 -0.336349
124 0.000670 0.067442 -0.335174
125 0.000080 0.067195 -0.349367
126 0.000220 0.064965 -0.349554
127 -0.000045 -0.030058 -0.205905
128 -0.000103 -0.030638 -0.208248
129 0.000052 -0.030909 -0.210860
130 0.000057 -0.031091 -0.210446
131 0.000011 -0.028838 -0.197594
132 -0.000029 -0.028998 -0.196669
133 -1.112120 0.162971 -0.393030
----------------------------------------
Tot -0.054424 -1.205720 -1.186665
----------------------------------------
Max 1.771107
Res 0.194941 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.771107 constrained
Stress-tensor-Voigt (kbar): -15.56 -15.56 -5.16 -0.07 -0.04 0.53
(Free)E + p*V (eV/cell) -117939.5961
Target enthalpy (eV/cell) -117979.6105
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.758 1.857 -0.031 1.630 1.907 1.663 -0.076 -0.143 -0.078
0.006 0.006 0.004 0.006 0.006
2 6.733 1.855 -0.028 1.641 1.886 1.636 -0.077 -0.135 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.733 1.850 -0.026 1.647 1.900 1.621 -0.072 -0.137 -0.077
0.006 0.006 0.003 0.005 0.007
4 6.676 1.817 -0.012 1.736 1.640 1.708 -0.079 -0.074 -0.086
0.006 0.004 0.003 0.006 0.005
5 6.717 1.854 -0.025 1.638 1.878 1.625 -0.075 -0.133 -0.073
0.006 0.006 0.004 0.006 0.006
6 6.742 1.858 -0.030 1.621 1.904 1.649 -0.077 -0.138 -0.073
0.006 0.006 0.004 0.006 0.006
7 6.758 1.843 -0.027 1.639 1.921 1.649 -0.075 -0.142 -0.078
0.006 0.006 0.003 0.006 0.006
8 6.725 1.850 -0.025 1.641 1.881 1.635 -0.077 -0.134 -0.074
0.006 0.006 0.003 0.006 0.006
9 6.700 1.822 -0.016 1.720 1.634 1.764 -0.098 -0.075 -0.078
0.005 0.008 0.004 0.004 0.008
10 6.754 1.861 -0.032 1.670 1.897 1.621 -0.079 -0.142 -0.073
0.006 0.006 0.005 0.006 0.006
11 6.724 1.852 -0.026 1.647 1.889 1.619 -0.072 -0.135 -0.076
0.006 0.006 0.003 0.005 0.006
12 6.756 1.821 -0.024 1.757 1.688 1.760 -0.091 -0.085 -0.097
0.008 0.005 0.003 0.007 0.005
25 6.790 1.860 -0.040 1.746 1.750 1.742 -0.098 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.793 1.860 -0.041 1.747 1.753 1.745 -0.099 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.776 1.861 -0.039 1.757 1.724 1.734 -0.100 -0.101 -0.093
0.006 0.007 0.006 0.007 0.006
28 6.782 1.860 -0.039 1.748 1.728 1.750 -0.097 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
29 6.785 1.860 -0.040 1.762 1.729 1.740 -0.102 -0.102 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.785 1.860 -0.040 1.749 1.733 1.750 -0.098 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.798 1.860 -0.042 1.751 1.752 1.749 -0.099 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.783 1.861 -0.039 1.744 1.736 1.749 -0.098 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.791 1.860 -0.040 1.746 1.753 1.741 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.784 1.872 -0.044 1.788 1.653 1.776 -0.108 -0.083 -0.105
0.007 0.008 0.006 0.008 0.007
35 6.800 1.861 -0.042 1.753 1.754 1.748 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.773 1.861 -0.038 1.745 1.722 1.746 -0.097 -0.100 -0.097
0.006 0.007 0.006 0.006 0.006
49 6.808 1.855 -0.040 1.758 1.751 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.835 1.856 -0.045 1.777 1.759 1.770 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.768 1.751 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.816 1.855 -0.041 1.763 1.752 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.817 1.855 -0.042 1.767 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.816 1.856 -0.042 1.761 1.758 1.762 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.812 1.856 -0.042 1.759 1.755 1.759 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.758 1.755 1.760 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.832 1.856 -0.044 1.770 1.761 1.773 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.759 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.827 1.856 -0.043 1.766 1.761 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.352 0.229 1.963 1.978 1.965 1.977 1.953 0.010
0.008 0.010 0.008 0.010 0.228 0.230 0.229
14 11.159 0.344 0.239 1.962 1.972 1.964 1.973 1.952 0.010
0.009 0.011 0.009 0.010 0.229 0.238 0.236
15 11.193 0.399 0.215 1.966 1.978 1.971 1.982 1.962 0.009
0.008 0.009 0.006 0.008 0.238 0.232 0.209
16 11.187 0.382 0.220 1.959 1.978 1.971 1.974 1.971 0.008
0.007 0.010 0.009 0.008 0.214 0.236 0.241
17 11.197 0.390 0.221 1.968 1.973 1.971 1.979 1.963 0.008
0.009 0.009 0.006 0.008 0.239 0.237 0.213
18 11.164 0.353 0.232 1.960 1.979 1.970 1.973 1.968 0.008
0.007 0.009 0.008 0.009 0.213 0.236 0.239
19 11.151 0.341 0.239 1.952 1.973 1.964 1.973 1.960 0.011
0.009 0.011 0.009 0.011 0.233 0.234 0.231
20 11.169 0.361 0.226 1.972 1.977 1.973 1.976 1.959 0.008
0.007 0.009 0.008 0.008 0.227 0.236 0.223
21 11.156 0.347 0.235 1.945 1.974 1.966 1.976 1.968 0.010
0.009 0.011 0.008 0.010 0.235 0.235 0.227
22 11.234 0.408 0.281 1.982 1.975 1.944 1.975 1.984 0.005
0.010 0.008 0.010 0.005 0.218 0.218 0.209
23 11.143 0.340 0.237 1.952 1.974 1.963 1.973 1.960 0.011
0.009 0.011 0.009 0.011 0.231 0.232 0.229
24 11.199 0.401 0.214 1.971 1.980 1.972 1.979 1.959 0.008
0.007 0.009 0.007 0.008 0.231 0.235 0.217
37 11.210 0.413 0.197 1.975 1.980 1.974 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.229
39 11.178 0.313 0.259 1.977 1.978 1.971 1.977 1.973 0.005
0.004 0.006 0.006 0.006 0.228 0.237 0.239
40 11.200 0.392 0.208 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.226 0.230
41 11.200 0.391 0.208 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.226 0.235
42 11.195 0.378 0.215 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
43 11.184 0.371 0.217 1.975 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.232
44 11.210 0.397 0.207 1.977 1.978 1.974 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.237
45 11.197 0.386 0.210 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.235
46 11.186 0.350 0.234 1.975 1.978 1.973 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.230 0.231
47 11.200 0.389 0.209 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.236
48 11.185 0.333 0.246 1.975 1.978 1.972 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.235 0.232
61 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.176 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.232
63 11.168 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.146 0.309 0.246 1.976 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.221 0.230
67 11.176 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.229
68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.180 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.173 0.344 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.027 0.623 0.030 0.223 0.190 0.232 0.097 0.088 0.096
0.108 0.080 0.081 0.075 0.103
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0410
* Maximum dynamic memory allocated = 1305 MB
siesta: ==============================
Begin CG move = 26
==============================
outcoor: Atomic coordinates (fractional):
0.48304000 0.42279793 0.37970813 1 1 O
0.48618952 0.92068338 0.37750154 1 2 O
0.98798834 0.17096674 0.37681015 1 3 O
1.01996042 0.66272534 0.38636761 1 4 O
0.65101873 0.17069670 0.37608880 1 5 O
0.65653037 0.67453413 0.37998954 1 6 O
0.82225233 0.42231379 0.37683154 1 7 O
0.82195938 0.91696858 0.37538978 1 8 O
0.16277469 0.44685262 0.38745244 1 9 O
0.15039398 0.91967201 0.38026781 1 10 O
0.31539093 0.17245526 0.37634958 1 11 O
0.31111249 0.66318843 0.38308835 1 12 O
0.64968549 0.33991532 0.36794230 2 13 Zn
0.65160831 0.83791586 0.36724038 2 14 Zn
0.98855152 0.33740399 0.37033094 2 15 Zn
0.99129762 0.83319269 0.36925129 2 16 Zn
0.32113044 0.33790538 0.36888920 2 17 Zn
0.31660069 0.84086461 0.36920227 2 18 Zn
0.48360078 0.08744519 0.36656823 2 19 Zn
0.49327047 0.58841739 0.36914371 2 20 Zn
0.15171346 0.08019717 0.36775003 2 21 Zn
0.13852358 0.57475213 0.35466098 2 22 Zn
0.81853943 0.08685003 0.36628479 2 23 Zn
0.81887952 0.58935345 0.37002573 2 24 Zn
0.65055066 0.33044235 0.32377011 1 25 O
0.65055567 0.82883516 0.32336401 1 26 O
0.98834228 0.33301743 0.32583596 1 27 O
0.98607634 0.82649427 0.32522783 1 28 O
0.31666789 0.33238643 0.32485674 1 29 O
0.31676267 0.82689176 0.32538458 1 30 O
0.48396538 0.08033534 0.32265122 1 31 O
0.48373031 0.58153076 0.32497138 1 32 O
0.15123935 0.07947642 0.32315938 1 33 O
0.15175076 0.58073460 0.31724386 1 34 O
0.81809727 0.08106496 0.32240696 1 35 O
0.82014231 0.58228562 0.32558267 1 36 O
0.81878563 0.41335471 0.31138061 2 37 Zn
0.81856492 0.91218615 0.31003209 2 38 Zn
0.15121813 0.40305977 0.30824171 2 39 Zn
0.15092807 0.91179456 0.30982610 2 40 Zn
0.48387199 0.41317642 0.30996442 2 41 Zn
0.48360696 0.91227125 0.30980808 2 42 Zn
0.65083627 0.16400380 0.30904085 2 43 Zn
0.65154675 0.66216898 0.30960784 2 44 Zn
0.31739961 0.16393460 0.30948808 2 45 Zn
0.32714569 0.66942704 0.30752349 2 46 Zn
0.98501774 0.16521063 0.30958924 2 47 Zn
0.97455103 0.66882987 0.30736753 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17424065 0.59315209 0.40122807 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 27
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.5607 D
Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.1211 -117980.5309 -117980.6165 0.0841 -4.6475
Dipole moment in unit cell = 0.0000 -0.0000 10.3417 D
Electric field for dipole correction = -0.000000 0.000000 -0.002858 Ry/Bohr/e
siesta: 2 -118011.5035 -117978.2772 -117978.3497 0.9659 -3.0743
Dipole moment in unit cell = -0.0000 0.0000 -7.0433 D
Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e
siesta: 3 -117980.0244 -117980.5066 -117980.6049 0.0685 -4.7270
Dipole moment in unit cell = -0.0000 0.0000 -6.3066 D
Electric field for dipole correction = 0.000000 -0.000000 0.001743 Ry/Bohr/e
siesta: 4 -117979.9499 -117980.4615 -117980.5364 0.0609 -4.8224
Dipole moment in unit cell = -0.0000 0.0000 -6.3353 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 5 -117979.9463 -117980.4600 -117980.5400 0.0607 -4.8220
Dipole moment in unit cell = -0.0000 0.0000 -5.6762 D
Electric field for dipole correction = 0.000000 -0.000000 0.001569 Ry/Bohr/e
siesta: 6 -117979.8865 -117980.3379 -117980.4174 0.0544 -4.9343
Dipole moment in unit cell = -0.0000 0.0000 -5.7068 D
Electric field for dipole correction = 0.000000 -0.000000 0.001577 Ry/Bohr/e
siesta: 7 -117979.8829 -117980.3364 -117980.4244 0.0537 -4.9327
Dipole moment in unit cell = -0.0000 0.0000 -5.6164 D
Electric field for dipole correction = 0.000000 -0.000000 0.001552 Ry/Bohr/e
siesta: 8 -117979.8815 -117980.2323 -117980.3200 0.0477 -4.9602
Dipole moment in unit cell = -0.0000 0.0000 -5.7857 D
Electric field for dipole correction = 0.000000 -0.000000 0.001599 Ry/Bohr/e
siesta: 9 -117979.8644 -117980.1884 -117980.2769 0.0457 -4.9534
Dipole moment in unit cell = -0.0000 0.0000 -5.8733 D
Electric field for dipole correction = 0.000000 -0.000000 0.001623 Ry/Bohr/e
siesta: 10 -117979.8568 -117980.1591 -117980.2475 0.0417 -4.9440
Dipole moment in unit cell = -0.0000 0.0000 -6.4000 D
Electric field for dipole correction = 0.000000 -0.000000 0.001769 Ry/Bohr/e
siesta: 11 -117979.8585 -117979.9734 -117980.0618 0.0200 -4.8862
Dipole moment in unit cell = -0.0000 0.0000 -6.3542 D
Electric field for dipole correction = 0.000000 -0.000000 0.001756 Ry/Bohr/e
siesta: 12 -117979.8601 -117979.9147 -117979.9996 0.0172 -4.8975
Dipole moment in unit cell = -0.0000 0.0000 -6.4051 D
Electric field for dipole correction = 0.000000 -0.000000 0.001770 Ry/Bohr/e
siesta: 13 -117979.8591 -117979.8799 -117979.9662 0.0295 -4.8939
Dipole moment in unit cell = -0.0000 0.0000 -6.2651 D
Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e
siesta: 14 -117979.8514 -117979.8696 -117979.9549 0.0272 -4.9118
Dipole moment in unit cell = -0.0000 0.0000 -6.1843 D
Electric field for dipole correction = 0.000000 -0.000000 0.001709 Ry/Bohr/e
siesta: 15 -117979.8487 -117979.8303 -117979.9158 0.0390 -4.9233
Dipole moment in unit cell = -0.0000 0.0000 -6.1852 D
Electric field for dipole correction = 0.000000 -0.000000 0.001710 Ry/Bohr/e
siesta: 16 -117979.8491 -117979.8167 -117979.9017 0.0079 -4.9235
Dipole moment in unit cell = -0.0000 0.0000 -6.1477 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 17 -117979.8482 -117979.8143 -117979.8982 0.0092 -4.9277
Dipole moment in unit cell = -0.0000 0.0000 -6.1089 D
Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e
siesta: 18 -117979.8468 -117979.8119 -117979.8960 0.0054 -4.9307
Dipole moment in unit cell = -0.0000 0.0000 -6.0991 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 19 -117979.8464 -117979.8123 -117979.8970 0.0047 -4.9299
Dipole moment in unit cell = -0.0000 0.0000 -6.0236 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 20 -117979.8453 -117979.8202 -117979.9051 0.0068 -4.9319
Dipole moment in unit cell = -0.0000 0.0000 -6.0446 D
Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e
siesta: 21 -117979.8453 -117979.8212 -117979.9072 0.0063 -4.9275
Dipole moment in unit cell = -0.0000 0.0000 -6.0629 D
Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e
siesta: 22 -117979.8457 -117979.8282 -117979.9141 0.0054 -4.9255
Dipole moment in unit cell = -0.0000 0.0000 -6.0899 D
Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e
siesta: 23 -117979.8458 -117979.8168 -117979.9021 0.0061 -4.9225
Dipole moment in unit cell = -0.0000 0.0000 -6.0992 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 24 -117979.8459 -117979.8155 -117979.9007 0.0090 -4.9211
Dipole moment in unit cell = -0.0000 0.0000 -6.0984 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 25 -117979.8458 -117979.8160 -117979.9011 0.0080 -4.9210
Dipole moment in unit cell = -0.0000 0.0000 -6.0937 D
Electric field for dipole correction = 0.000000 -0.000000 0.001684 Ry/Bohr/e
siesta: 26 -117979.8456 -117979.8138 -117979.8990 0.0060 -4.9227
Dipole moment in unit cell = -0.0000 0.0000 -6.0294 D
Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e
siesta: 27 -117979.8454 -117979.8169 -117979.9023 0.0025 -4.9284
Dipole moment in unit cell = -0.0000 0.0000 -6.0057 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 28 -117979.8452 -117979.8196 -117979.9054 0.0024 -4.9307
Dipole moment in unit cell = -0.0000 0.0000 -6.0021 D
Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e
siesta: 29 -117979.8453 -117979.8327 -117979.9188 0.0026 -4.9282
Dipole moment in unit cell = -0.0000 0.0000 -5.9918 D
Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e
siesta: 30 -117979.8452 -117979.8333 -117979.9194 0.0022 -4.9297
Dipole moment in unit cell = -0.0000 0.0000 -5.9947 D
Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e
siesta: 31 -117979.8452 -117979.8409 -117979.9271 0.0021 -4.9300
Dipole moment in unit cell = -0.0000 0.0000 -5.9953 D
Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e
siesta: 32 -117979.8453 -117979.8407 -117979.9269 0.0019 -4.9301
Dipole moment in unit cell = -0.0000 0.0000 -5.9933 D
Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e
siesta: 33 -117979.8452 -117979.8399 -117979.9260 0.0023 -4.9300
Dipole moment in unit cell = -0.0000 0.0000 -5.9920 D
Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e
siesta: 34 -117979.8451 -117979.8364 -117979.9226 0.0019 -4.9304
Dipole moment in unit cell = -0.0000 0.0000 -6.0001 D
Electric field for dipole correction = 0.000000 -0.000000 0.001658 Ry/Bohr/e
siesta: 35 -117979.8449 -117979.8400 -117979.9263 0.0012 -4.9288
Dipole moment in unit cell = -0.0000 0.0000 -5.9986 D
Electric field for dipole correction = 0.000000 -0.000000 0.001658 Ry/Bohr/e
siesta: 36 -117979.8449 -117979.8419 -117979.9282 0.0011 -4.9289
Dipole moment in unit cell = -0.0000 0.0000 -6.0049 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 37 -117979.8448 -117979.8501 -117979.9365 0.0016 -4.9294
Dipole moment in unit cell = -0.0000 0.0000 -6.0060 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 38 -117979.8449 -117979.8507 -117979.9369 0.0014 -4.9295
Dipole moment in unit cell = -0.0000 0.0000 -6.0066 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 39 -117979.8449 -117979.8527 -117979.9389 0.0010 -4.9298
Dipole moment in unit cell = -0.0000 0.0000 -6.0155 D
Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e
siesta: 40 -117979.8448 -117979.8507 -117979.9369 0.0007 -4.9305
Dipole moment in unit cell = -0.0000 0.0000 -6.0157 D
Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e
siesta: 41 -117979.8447 -117979.8506 -117979.9369 0.0006 -4.9306
Dipole moment in unit cell = -0.0000 0.0000 -6.0213 D
Electric field for dipole correction = 0.000000 -0.000000 0.001664 Ry/Bohr/e
siesta: 42 -117979.8446 -117979.8506 -117979.9369 0.0005 -4.9306
Dipole moment in unit cell = -0.0000 0.0000 -6.0217 D
Electric field for dipole correction = 0.000000 -0.000000 0.001664 Ry/Bohr/e
siesta: 43 -117979.8447 -117979.8497 -117979.9360 0.0003 -4.9307
Dipole moment in unit cell = -0.0000 0.0000 -6.0233 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: E_KS(eV) = -117979.8489
siesta: Atomic forces (eV/Ang):
1 0.269695 0.023910 -0.036867
2 -0.109428 0.061194 -0.036239
3 -0.056477 -0.260074 -0.009372
4 0.269820 -0.547911 -0.208943
5 0.132211 0.002008 -0.055869
6 -0.048568 -0.041731 0.083555
7 -0.093099 -0.078782 0.117706
8 0.057447 0.199167 0.070464
9 -0.300483 -0.238732 -0.553784
10 0.302923 -0.274970 0.144583
11 -0.039755 -0.372475 -0.001606
12 -0.449738 -0.077879 0.224279
13 0.182695 -0.172086 -0.067489
14 -0.096381 0.016869 -0.052915
15 -0.110145 0.108250 -0.173865
16 -0.097753 -0.042894 0.004365
17 -0.040243 0.209192 0.047509
18 0.175153 -0.419436 -0.015129
19 -0.000042 -0.002490 -0.015056
20 0.089763 -0.157365 -0.002014
21 -0.080653 0.265297 -0.197201
22 -0.141460 0.084937 0.324787
23 0.083033 0.063095 -0.033291
24 0.030330 -0.132778 -0.130186
25 -0.037460 0.038461 0.031964
26 0.021742 0.026043 0.065760
27 -0.001882 0.000536 0.049087
28 0.016005 0.074251 0.094053
29 0.004099 0.002962 0.127097
30 -0.013115 0.229862 0.043348
31 0.013898 -0.005120 0.055642
32 -0.065565 0.056872 -0.036055
33 -0.033669 -0.017633 0.070069
34 -0.020072 0.035368 -0.939957
35 0.024617 -0.013625 0.078502
36 0.134953 0.152838 -0.031288
37 0.000717 -0.017333 -0.091755
38 0.007011 0.049097 0.069203
39 0.020996 0.010395 -0.203064
40 0.060064 0.078005 0.042594
41 0.060750 0.059716 -0.004646
42 -0.034120 0.025382 0.035699
43 -0.003787 -0.037460 0.011291
44 -0.012544 -0.078251 -0.048188
45 -0.004664 -0.014748 -0.041976
46 0.242475 0.036466 0.062594
47 0.008928 0.016333 -0.025703
48 -0.136531 0.100002 -0.012689
49 0.070912 0.054653 0.793535
50 0.071586 -0.113221 0.456967
51 0.009710 -0.089763 -0.066757
52 0.002405 -0.125738 0.477862
53 -0.070907 0.051086 0.513397
54 -0.073290 -0.103721 0.399620
55 -0.018034 0.009145 0.451850
56 0.009025 -0.066915 0.740902
57 0.040161 0.084170 0.585716
58 -0.064387 0.057484 0.049072
59 -0.032003 0.076932 0.615113
60 0.061880 0.057885 0.163530
61 -0.029702 0.054292 0.149255
62 -0.103702 -0.098846 0.000068
63 0.023064 0.063687 0.126831
64 0.092780 -0.029038 -0.014060
65 0.015968 0.065506 0.124543
66 0.017660 -0.019031 0.129223
67 0.060708 -0.105513 -0.125709
68 0.022550 0.073744 -0.154307
69 -0.114485 -0.074044 -0.097901
70 -0.031741 0.089761 -0.149337
71 0.058316 -0.060226 0.015141
72 0.012797 0.005484 -0.018684
73 0.007430 -0.005077 -0.057169
74 0.013237 0.021983 -0.032341
75 -0.004491 -0.006102 -0.053736
76 -0.010566 0.014463 -0.015452
77 0.001108 -0.009093 -0.046239
78 0.002161 0.015614 0.027627
79 -0.004306 0.019076 0.001206
80 -0.008101 -0.016477 0.019247
81 0.012096 0.014565 -0.014508
82 0.010125 -0.017115 0.017580
83 -0.004693 0.012213 -0.012347
84 -0.000851 -0.009118 0.011851
85 -0.003997 0.035993 0.103445
86 -0.016412 0.039948 0.069832
87 0.001752 0.037559 0.110402
88 0.010214 0.040934 0.075390
89 0.000086 0.033458 0.114443
90 0.003187 0.035752 0.098932
91 -0.002907 -0.039017 -0.106365
92 -0.001078 -0.006860 -0.109823
93 -0.002782 -0.025876 -0.094133
94 -0.003995 -0.008032 -0.103060
95 0.004735 -0.029210 -0.105399
96 0.004562 -0.001715 -0.101644
97 -0.000992 0.023139 0.152603
98 -0.001808 0.020121 0.162458
99 0.001221 0.023139 0.152147
100 0.003896 0.021081 0.161152
101 0.000342 0.021569 0.150105
102 -0.000414 0.020703 0.157254
103 0.003178 -0.014804 0.013025
104 0.003403 -0.021221 0.014244
105 -0.002843 -0.014437 0.012462
106 -0.002251 -0.020689 0.011975
107 0.000113 -0.011306 0.017478
108 0.000047 -0.019501 0.017229
109 0.001181 -0.169455 -0.167001
110 0.002443 -0.170882 -0.171352
111 -0.000334 -0.168296 -0.167814
112 -0.000659 -0.169577 -0.173708
113 -0.001978 -0.167708 -0.168034
114 -0.002788 -0.171343 -0.170510
115 -0.002355 0.067364 -0.202263
116 -0.002321 0.072041 -0.204028
117 0.000016 0.067450 -0.200375
118 -0.000657 0.069483 -0.203550
119 0.002028 0.064850 -0.203550
120 0.001080 0.071924 -0.203907
121 -0.000539 0.067310 -0.342579
122 -0.000838 0.066350 -0.339000
123 0.000335 0.068171 -0.337184
124 0.000804 0.067340 -0.335717
125 0.000088 0.066957 -0.350035
126 0.000308 0.064856 -0.349999
127 -0.000056 -0.029942 -0.205216
128 -0.000129 -0.030594 -0.207515
129 0.000064 -0.030805 -0.210181
130 0.000062 -0.031048 -0.209707
131 -0.000000 -0.028708 -0.196894
132 -0.000013 -0.028917 -0.195939
133 -0.237601 0.555415 -0.201415
----------------------------------------
Tot -0.018493 -0.771592 -0.902732
----------------------------------------
Max 0.939957
Res 0.153126 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.939957 constrained
Stress-tensor-Voigt (kbar): -16.43 -16.97 -6.58 0.02 -0.23 0.37
(Free)E + p*V (eV/cell) -117935.8322
Target enthalpy (eV/cell) -117979.9352
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.853 -0.030 1.636 1.910 1.664 -0.077 -0.144 -0.078
0.006 0.006 0.004 0.006 0.006
2 6.746 1.850 -0.028 1.643 1.897 1.644 -0.078 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.743 1.848 -0.027 1.650 1.908 1.625 -0.072 -0.138 -0.079
0.006 0.006 0.003 0.005 0.007
4 6.696 1.818 -0.014 1.737 1.657 1.717 -0.081 -0.075 -0.090
0.007 0.004 0.003 0.006 0.005
5 6.728 1.851 -0.026 1.640 1.892 1.627 -0.076 -0.135 -0.074
0.006 0.006 0.003 0.006 0.006
6 6.761 1.854 -0.031 1.633 1.911 1.657 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.006
7 6.768 1.841 -0.028 1.644 1.929 1.653 -0.076 -0.145 -0.078
0.006 0.006 0.003 0.006 0.006
8 6.742 1.846 -0.026 1.646 1.897 1.642 -0.079 -0.136 -0.074
0.006 0.006 0.003 0.006 0.006
9 6.715 1.821 -0.017 1.723 1.651 1.766 -0.101 -0.076 -0.080
0.004 0.008 0.003 0.004 0.008
10 6.778 1.854 -0.032 1.675 1.916 1.636 -0.079 -0.145 -0.076
0.006 0.006 0.004 0.006 0.007
11 6.744 1.847 -0.027 1.650 1.908 1.626 -0.073 -0.138 -0.079
0.006 0.006 0.003 0.006 0.007
12 6.725 1.814 -0.016 1.743 1.680 1.732 -0.085 -0.080 -0.089
0.007 0.005 0.003 0.006 0.005
25 6.793 1.860 -0.041 1.747 1.751 1.745 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
26 6.791 1.860 -0.040 1.744 1.754 1.744 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.779 1.861 -0.039 1.759 1.728 1.735 -0.101 -0.102 -0.094
0.006 0.007 0.006 0.007 0.006
28 6.784 1.860 -0.039 1.746 1.733 1.751 -0.096 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
29 6.787 1.860 -0.040 1.762 1.732 1.740 -0.102 -0.103 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.787 1.860 -0.040 1.748 1.736 1.751 -0.097 -0.104 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.798 1.860 -0.041 1.750 1.755 1.746 -0.099 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.782 1.860 -0.039 1.742 1.737 1.749 -0.098 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.788 1.860 -0.039 1.743 1.757 1.736 -0.097 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.820 1.872 -0.049 1.798 1.675 1.793 -0.114 -0.080 -0.113
0.007 0.008 0.007 0.008 0.007
35 6.799 1.860 -0.041 1.751 1.757 1.745 -0.100 -0.109 -0.098
0.006 0.008 0.005 0.007 0.006
36 6.777 1.861 -0.039 1.744 1.728 1.746 -0.097 -0.102 -0.098
0.006 0.007 0.006 0.007 0.006
49 6.805 1.855 -0.040 1.755 1.751 1.756 -0.100 -0.105 -0.101
0.006 0.007 0.006 0.007 0.006
50 6.815 1.855 -0.041 1.767 1.751 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.830 1.856 -0.044 1.775 1.757 1.769 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.750 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.815 1.855 -0.041 1.763 1.751 1.764 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.817 1.855 -0.042 1.768 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.814 1.856 -0.041 1.759 1.758 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.756 1.756 1.756 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.008 0.007
58 6.829 1.856 -0.044 1.769 1.758 1.773 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.810 1.856 -0.041 1.756 1.757 1.758 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
60 6.828 1.856 -0.043 1.768 1.759 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.345 0.233 1.962 1.977 1.965 1.977 1.953 0.010
0.008 0.010 0.008 0.010 0.229 0.232 0.230
14 11.138 0.323 0.248 1.960 1.973 1.963 1.974 1.948 0.010
0.009 0.011 0.009 0.011 0.228 0.238 0.234
15 11.181 0.385 0.220 1.965 1.978 1.970 1.982 1.962 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.209
16 11.165 0.359 0.228 1.958 1.979 1.970 1.975 1.969 0.008
0.007 0.009 0.008 0.009 0.212 0.235 0.238
17 11.172 0.366 0.229 1.966 1.974 1.969 1.980 1.961 0.009
0.009 0.009 0.006 0.008 0.236 0.236 0.213
18 11.164 0.359 0.228 1.961 1.980 1.970 1.973 1.967 0.008
0.007 0.009 0.008 0.009 0.213 0.234 0.235
19 11.142 0.330 0.244 1.952 1.973 1.964 1.974 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.230
20 11.166 0.363 0.225 1.970 1.977 1.972 1.977 1.960 0.008
0.007 0.009 0.008 0.009 0.225 0.236 0.222
21 11.142 0.329 0.245 1.942 1.974 1.965 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.233 0.237 0.226
22 11.188 0.362 0.310 1.982 1.976 1.936 1.975 1.983 0.006
0.010 0.007 0.009 0.005 0.217 0.201 0.209
23 11.141 0.339 0.237 1.952 1.975 1.964 1.974 1.959 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.228
24 11.189 0.390 0.219 1.969 1.980 1.972 1.979 1.961 0.008
0.007 0.009 0.006 0.008 0.230 0.235 0.216
37 11.207 0.409 0.199 1.975 1.980 1.974 1.979 1.973 0.006
0.005 0.008 0.006 0.007 0.229 0.223 0.235
38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.224 0.229
39 11.182 0.323 0.253 1.977 1.979 1.971 1.977 1.974 0.005
0.004 0.006 0.006 0.006 0.225 0.237 0.239
40 11.202 0.393 0.208 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.230
41 11.197 0.388 0.209 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.225 0.235
42 11.192 0.376 0.216 1.975 1.979 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.231
43 11.183 0.371 0.217 1.974 1.978 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.231 0.222 0.233
44 11.212 0.403 0.204 1.977 1.978 1.975 1.978 1.972 0.006
0.006 0.008 0.006 0.006 0.233 0.225 0.237
45 11.197 0.386 0.211 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
46 11.180 0.346 0.235 1.976 1.977 1.973 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.230 0.229
47 11.199 0.390 0.209 1.973 1.979 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.229 0.223 0.236
48 11.189 0.338 0.244 1.976 1.978 1.972 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.235 0.230
61 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.176 0.332 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.173 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.170 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.149 0.312 0.245 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.229 0.222 0.230
67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.229
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.231
69 11.180 0.346 0.229 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.231
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.174 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.322 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.046 0.618 0.030 0.225 0.197 0.234 0.096 0.092 0.099
0.110 0.081 0.079 0.079 0.106
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1309 MB
siesta: ==============================
Begin CG move = 27
==============================
outcoor: Atomic coordinates (fractional):
0.48295394 0.42299870 0.37975697 1 1 O
0.48595590 0.92059596 0.37756323 1 2 O
0.98789241 0.17105434 0.37683325 1 3 O
1.02025569 0.66273561 0.38649832 1 4 O
0.65101837 0.17076150 0.37613578 1 5 O
0.65647615 0.67440442 0.38004780 1 6 O
0.82215896 0.42239954 0.37683338 1 7 O
0.82193773 0.91708003 0.37543249 1 8 O
0.16275083 0.44697915 0.38759940 1 9 O
0.15039668 0.91959164 0.38033504 1 10 O
0.31547308 0.17248168 0.37639760 1 11 O
0.31099150 0.66328615 0.38308343 1 12 O
0.64952395 0.34001096 0.36795386 2 13 Zn
0.65150592 0.83788956 0.36720233 2 14 Zn
0.98871661 0.33758792 0.37034262 2 15 Zn
0.99128155 0.83304156 0.36921516 2 16 Zn
0.32098720 0.33815333 0.36886283 2 17 Zn
0.31650217 0.84060574 0.36920578 2 18 Zn
0.48364690 0.08737093 0.36653976 2 19 Zn
0.49292550 0.58858771 0.36914329 2 20 Zn
0.15168516 0.08034351 0.36769651 2 21 Zn
0.13880404 0.57469477 0.35475978 2 22 Zn
0.81851537 0.08692490 0.36625366 2 23 Zn
0.81911436 0.58946570 0.37002718 2 24 Zn
0.65053878 0.33044206 0.32376584 1 25 O
0.65055122 0.82877139 0.32334906 1 26 O
0.98845323 0.33300538 0.32581394 1 27 O
0.98607117 0.82645665 0.32519507 1 28 O
0.31653384 0.33239070 0.32481682 1 29 O
0.31675903 0.82687249 0.32539703 1 30 O
0.48397516 0.08031225 0.32264523 1 31 O
0.48383334 0.58153868 0.32497603 1 32 O
0.15124236 0.07944592 0.32315161 1 33 O
0.15165970 0.58076159 0.31709651 1 34 O
0.81808391 0.08106292 0.32240480 1 35 O
0.82013240 0.58229924 0.32557805 1 36 O
0.81879415 0.41329477 0.31133665 2 37 Zn
0.81853678 0.91220059 0.31001981 2 38 Zn
0.15117152 0.40297002 0.30819216 2 39 Zn
0.15099587 0.91177593 0.30981861 2 40 Zn
0.48389180 0.41317311 0.30995692 2 41 Zn
0.48355704 0.91224710 0.30980925 2 42 Zn
0.65083078 0.16399075 0.30901491 2 43 Zn
0.65158033 0.66214056 0.30956425 2 44 Zn
0.31740483 0.16389593 0.30944666 2 45 Zn
0.32731171 0.66930769 0.30752497 2 46 Zn
0.98501651 0.16518929 0.30957529 2 47 Zn
0.97440618 0.66872131 0.30734434 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17483536 0.59335953 0.40135909 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 28
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -5.8917 D
Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.8489 -117979.7778 -117979.8641 0.0336 -4.9531
Dipole moment in unit cell = -0.0000 0.0000 -11.8174 D
Electric field for dipole correction = 0.000000 -0.000000 0.003266 Ry/Bohr/e
siesta: 2 -117981.0922 -117979.6343 -117979.7240 0.3019 -3.9841
Dipole moment in unit cell = -0.0000 0.0000 -6.2097 D
Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e
siesta: 3 -117979.8509 -117979.7783 -117979.8491 0.0318 -4.9192
Dipole moment in unit cell = -0.0000 0.0000 -6.0368 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 4 -117979.8469 -117979.7789 -117979.8635 0.0324 -4.9387
Dipole moment in unit cell = -0.0000 0.0000 -6.0628 D
Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e
siesta: 5 -117979.8470 -117979.7800 -117979.8671 0.0317 -4.9356
Dipole moment in unit cell = -0.0000 0.0000 -6.0541 D
Electric field for dipole correction = 0.000000 -0.000000 0.001673 Ry/Bohr/e
siesta: 6 -117979.8467 -117979.7872 -117979.8738 0.0283 -4.9348
Dipole moment in unit cell = -0.0000 0.0000 -6.0831 D
Electric field for dipole correction = 0.000000 -0.000000 0.001681 Ry/Bohr/e
siesta: 7 -117979.8471 -117979.8017 -117979.8882 0.0211 -4.9282
Dipole moment in unit cell = -0.0000 0.0000 -6.1035 D
Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e
siesta: 8 -117979.8478 -117979.8140 -117979.8997 0.0150 -4.9235
Dipole moment in unit cell = -0.0000 0.0000 -6.0533 D
Electric field for dipole correction = 0.000000 -0.000000 0.001673 Ry/Bohr/e
siesta: 9 -117979.8476 -117979.8288 -117979.9140 0.0082 -4.9285
Dipole moment in unit cell = -0.0000 0.0000 -6.0269 D
Electric field for dipole correction = 0.000000 -0.000000 0.001666 Ry/Bohr/e
siesta: 10 -117979.8474 -117979.8342 -117979.9198 0.0058 -4.9319
Dipole moment in unit cell = -0.0000 0.0000 -6.0140 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: 11 -117979.8472 -117979.8381 -117979.9241 0.0039 -4.9337
Dipole moment in unit cell = -0.0000 0.0000 -6.0127 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: 12 -117979.8470 -117979.8405 -117979.9267 0.0028 -4.9338
Dipole moment in unit cell = -0.0000 0.0000 -6.0140 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: 13 -117979.8470 -117979.8430 -117979.9292 0.0020 -4.9335
Dipole moment in unit cell = -0.0000 0.0000 -6.0308 D
Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e
siesta: 14 -117979.8469 -117979.8452 -117979.9315 0.0011 -4.9316
Dipole moment in unit cell = -0.0000 0.0000 -6.0270 D
Electric field for dipole correction = 0.000000 -0.000000 0.001666 Ry/Bohr/e
siesta: 15 -117979.8468 -117979.8457 -117979.9319 0.0009 -4.9321
Dipole moment in unit cell = -0.0000 0.0000 -6.0394 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 16 -117979.8468 -117979.8460 -117979.9322 0.0006 -4.9311
Dipole moment in unit cell = -0.0000 0.0000 -6.0357 D
Electric field for dipole correction = 0.000000 -0.000000 0.001668 Ry/Bohr/e
siesta: 17 -117979.8468 -117979.8463 -117979.9324 0.0004 -4.9317
Dipole moment in unit cell = -0.0000 0.0000 -6.0324 D
Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e
siesta: E_KS(eV) = -117979.8464
siesta: Atomic forces (eV/Ang):
1 0.258285 0.011344 -0.045209
2 -0.085592 0.061270 -0.050531
3 -0.045741 -0.251968 -0.016964
4 0.276467 -0.539064 -0.234459
5 0.124471 0.000021 -0.070693
6 -0.045283 -0.024478 0.052831
7 -0.076193 -0.090222 0.110388
8 0.053284 0.178702 0.060288
9 -0.279139 -0.237674 -0.558924
10 0.289203 -0.240216 0.106611
11 -0.042993 -0.343480 -0.023361
12 -0.412774 -0.076813 0.211486
13 0.190137 -0.176539 -0.067631
14 -0.080432 0.016219 -0.010870
15 -0.121489 0.073378 -0.166016
16 -0.090333 -0.041377 0.033534
17 -0.027475 0.130771 0.058585
18 0.172204 -0.394504 -0.012455
19 -0.007581 0.010769 -0.006487
20 0.149475 -0.186060 -0.002466
21 -0.074044 0.215678 -0.152976
22 -0.149186 0.089500 0.082357
23 0.082884 0.055826 -0.028332
24 -0.007220 -0.135129 -0.121840
25 -0.035199 0.035591 0.033523
26 0.020600 0.031867 0.069008
27 -0.019352 -0.002092 0.063748
28 0.013282 0.076764 0.102042
29 0.023832 -0.001351 0.139241
30 -0.011099 0.219442 0.039108
31 0.012214 -0.002406 0.055511
32 -0.069794 0.053410 -0.033622
33 -0.031431 -0.013863 0.070289
34 -0.026881 0.018572 -0.670653
35 0.024312 -0.012308 0.075687
36 0.127278 0.142449 -0.027983
37 0.002787 -0.011304 -0.061365
38 0.010366 0.044722 0.067498
39 0.022124 0.036098 -0.194973
40 0.051637 0.076696 0.044512
41 0.053271 0.057576 0.002215
42 -0.028465 0.023534 0.034105
43 -0.004482 -0.030022 0.021314
44 -0.013135 -0.067686 -0.023874
45 -0.005365 -0.007944 -0.020367
46 0.212569 0.050732 0.061252
47 0.008829 0.016881 -0.019045
48 -0.112635 0.102659 0.006451
49 0.070434 0.054278 0.790038
50 0.070551 -0.112215 0.454620
51 0.009091 -0.093191 -0.093949
52 0.003236 -0.123724 0.476755
53 -0.069849 0.051014 0.511984
54 -0.073073 -0.102951 0.401217
55 -0.018036 0.009465 0.448783
56 0.009517 -0.067626 0.735922
57 0.039984 0.084202 0.584721
58 -0.069000 0.058991 0.033336
59 -0.031768 0.076417 0.610636
60 0.066846 0.059944 0.159476
61 -0.029087 0.053018 0.145838
62 -0.100669 -0.096764 -0.004491
63 0.023680 0.061468 0.123125
64 0.088988 -0.028609 -0.017409
65 0.014768 0.063552 0.120927
66 0.018329 -0.016978 0.132974
67 0.060163 -0.102871 -0.128665
68 0.022217 0.071010 -0.155374
69 -0.112051 -0.073949 -0.101925
70 -0.031087 0.087791 -0.149905
71 0.056353 -0.059999 0.011447
72 0.012421 0.007378 -0.021202
73 0.007285 -0.004887 -0.055654
74 0.012636 0.021474 -0.030989
75 -0.004467 -0.005797 -0.051921
76 -0.009881 0.014214 -0.014718
77 0.001247 -0.008797 -0.044678
78 0.002105 0.015319 0.027871
79 -0.004026 0.018698 0.002535
80 -0.008058 -0.016094 0.019623
81 0.011591 0.014500 -0.013035
82 0.010020 -0.016779 0.018244
83 -0.004478 0.012166 -0.010456
84 -0.000812 -0.009340 0.013330
85 -0.003964 0.035909 0.102825
86 -0.016020 0.040014 0.069972
87 0.001656 0.037567 0.109489
88 0.010002 0.041007 0.075685
89 0.000162 0.033311 0.113580
90 0.003014 0.035713 0.098200
91 -0.002867 -0.038626 -0.106472
92 -0.000996 -0.007150 -0.110004
93 -0.002650 -0.025780 -0.094760
94 -0.003760 -0.008143 -0.103356
95 0.004559 -0.028943 -0.105718
96 0.004246 -0.001950 -0.101925
97 -0.000972 0.023156 0.152655
98 -0.001755 0.020087 0.162342
99 0.001207 0.023168 0.152228
100 0.003802 0.021032 0.161116
101 0.000307 0.021617 0.150211
102 -0.000379 0.020685 0.157309
103 0.003141 -0.014894 0.013160
104 0.003344 -0.021306 0.014334
105 -0.002815 -0.014554 0.012568
106 -0.002182 -0.020765 0.012070
107 0.000117 -0.011429 0.017517
108 0.000055 -0.019530 0.017230
109 0.001166 -0.169520 -0.167186
110 0.002400 -0.170905 -0.171462
111 -0.000335 -0.168372 -0.167973
112 -0.000636 -0.169593 -0.173748
113 -0.001961 -0.167769 -0.168202
114 -0.002776 -0.171357 -0.170658
115 -0.002337 0.067424 -0.202344
116 -0.002293 0.072189 -0.204051
117 -0.000001 0.067508 -0.200490
118 -0.000661 0.069628 -0.203622
119 0.002015 0.064917 -0.203622
120 0.001055 0.072049 -0.203907
121 -0.000536 0.067476 -0.342200
122 -0.000819 0.066454 -0.338624
123 0.000335 0.068318 -0.336802
124 0.000817 0.067442 -0.335351
125 0.000078 0.067127 -0.349670
126 0.000289 0.064957 -0.349648
127 -0.000057 -0.030006 -0.205700
128 -0.000128 -0.030666 -0.207998
129 0.000064 -0.030868 -0.210665
130 0.000063 -0.031119 -0.210190
131 0.000001 -0.028775 -0.197380
132 -0.000014 -0.028993 -0.196423
133 -0.313597 0.524835 -0.221687
----------------------------------------
Tot 0.000693 -0.879128 -0.859833
----------------------------------------
Max 0.790038
Res 0.146610 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.670653 constrained
Stress-tensor-Voigt (kbar): -16.35 -16.83 -6.44 0.01 -0.22 0.38
(Free)E + p*V (eV/cell) -117936.2347
Target enthalpy (eV/cell) -117979.9326
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.762 1.854 -0.030 1.636 1.910 1.664 -0.077 -0.144 -0.078
0.006 0.006 0.004 0.006 0.006
2 6.745 1.851 -0.028 1.643 1.897 1.644 -0.078 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.742 1.848 -0.027 1.650 1.908 1.625 -0.072 -0.138 -0.078
0.006 0.006 0.003 0.005 0.007
4 6.694 1.818 -0.014 1.737 1.655 1.717 -0.081 -0.075 -0.089
0.007 0.004 0.003 0.006 0.005
5 6.727 1.851 -0.026 1.640 1.891 1.627 -0.076 -0.135 -0.074
0.006 0.006 0.004 0.006 0.006
6 6.759 1.854 -0.031 1.632 1.911 1.657 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.006
7 6.768 1.842 -0.028 1.643 1.928 1.653 -0.076 -0.145 -0.078
0.006 0.006 0.003 0.006 0.006
8 6.741 1.846 -0.026 1.646 1.895 1.641 -0.079 -0.136 -0.074
0.006 0.006 0.003 0.006 0.006
9 6.713 1.821 -0.017 1.723 1.650 1.765 -0.101 -0.076 -0.080
0.004 0.008 0.003 0.004 0.008
10 6.776 1.854 -0.032 1.674 1.914 1.634 -0.079 -0.145 -0.076
0.006 0.006 0.004 0.006 0.007
11 6.742 1.848 -0.027 1.650 1.906 1.626 -0.073 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
12 6.727 1.815 -0.017 1.744 1.680 1.734 -0.085 -0.080 -0.089
0.007 0.005 0.003 0.006 0.005
25 6.793 1.860 -0.040 1.747 1.751 1.744 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
26 6.791 1.860 -0.040 1.744 1.754 1.744 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.779 1.861 -0.039 1.759 1.727 1.735 -0.101 -0.102 -0.094
0.006 0.007 0.006 0.007 0.006
28 6.784 1.860 -0.039 1.746 1.732 1.751 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
29 6.787 1.860 -0.040 1.762 1.732 1.740 -0.102 -0.103 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.787 1.860 -0.040 1.748 1.736 1.751 -0.097 -0.104 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.798 1.860 -0.041 1.750 1.755 1.746 -0.099 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.782 1.860 -0.039 1.742 1.737 1.749 -0.098 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.788 1.860 -0.039 1.743 1.756 1.737 -0.097 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.817 1.872 -0.049 1.797 1.673 1.792 -0.114 -0.080 -0.112
0.007 0.008 0.007 0.008 0.007
35 6.799 1.860 -0.042 1.751 1.757 1.745 -0.100 -0.109 -0.098
0.006 0.008 0.005 0.007 0.006
36 6.776 1.861 -0.039 1.744 1.728 1.746 -0.097 -0.101 -0.098
0.006 0.007 0.006 0.007 0.006
49 6.805 1.855 -0.040 1.756 1.751 1.756 -0.100 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.815 1.855 -0.041 1.767 1.751 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.831 1.856 -0.044 1.775 1.757 1.769 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.750 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.815 1.855 -0.041 1.763 1.751 1.764 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.817 1.855 -0.042 1.768 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.814 1.856 -0.041 1.759 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.757 1.756 1.756 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.008 0.007
58 6.830 1.856 -0.044 1.769 1.759 1.773 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.811 1.856 -0.041 1.756 1.757 1.758 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
60 6.828 1.856 -0.043 1.768 1.760 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.346 0.232 1.962 1.977 1.965 1.977 1.953 0.010
0.008 0.010 0.008 0.010 0.229 0.232 0.230
14 11.140 0.324 0.247 1.960 1.973 1.963 1.974 1.949 0.010
0.009 0.011 0.009 0.011 0.228 0.238 0.234
15 11.182 0.386 0.219 1.965 1.978 1.970 1.982 1.962 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.209
16 11.167 0.361 0.227 1.958 1.979 1.970 1.975 1.969 0.008
0.007 0.009 0.008 0.009 0.212 0.235 0.239
17 11.174 0.368 0.229 1.966 1.974 1.970 1.980 1.962 0.009
0.009 0.009 0.006 0.008 0.236 0.237 0.213
18 11.164 0.359 0.229 1.961 1.980 1.970 1.973 1.967 0.008
0.007 0.009 0.008 0.009 0.213 0.234 0.236
19 11.143 0.331 0.244 1.952 1.973 1.964 1.974 1.958 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.230
20 11.166 0.362 0.225 1.970 1.977 1.972 1.977 1.960 0.008
0.007 0.009 0.008 0.009 0.225 0.236 0.222
21 11.143 0.330 0.244 1.942 1.974 1.965 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.233 0.237 0.227
22 11.192 0.365 0.308 1.982 1.976 1.937 1.975 1.983 0.006
0.010 0.007 0.009 0.005 0.217 0.202 0.209
23 11.141 0.339 0.237 1.952 1.975 1.964 1.974 1.959 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.228
24 11.190 0.391 0.218 1.970 1.980 1.972 1.979 1.961 0.008
0.007 0.009 0.006 0.008 0.230 0.235 0.216
37 11.208 0.410 0.199 1.975 1.980 1.974 1.979 1.974 0.006
0.005 0.008 0.006 0.007 0.229 0.223 0.235
38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.224 0.229
39 11.182 0.322 0.254 1.977 1.978 1.971 1.977 1.974 0.005
0.004 0.006 0.006 0.006 0.225 0.237 0.239
40 11.202 0.393 0.208 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.230
41 11.197 0.389 0.209 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.225 0.235
42 11.192 0.376 0.216 1.975 1.979 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.231
43 11.183 0.371 0.217 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.222 0.233
44 11.212 0.402 0.204 1.977 1.978 1.975 1.978 1.972 0.006
0.006 0.008 0.006 0.006 0.233 0.225 0.237
45 11.197 0.386 0.211 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
46 11.181 0.346 0.235 1.976 1.977 1.973 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.230 0.229
47 11.199 0.390 0.209 1.973 1.979 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.229 0.223 0.236
48 11.188 0.337 0.244 1.976 1.978 1.972 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.235 0.230
61 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.176 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.173 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.170 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.149 0.312 0.245 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.229 0.222 0.230
67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.229
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.231
69 11.180 0.346 0.229 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.231
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.174 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.322 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.044 0.618 0.030 0.225 0.196 0.234 0.096 0.092 0.098
0.110 0.081 0.079 0.079 0.106
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0375
* Maximum dynamic memory allocated = 1315 MB
siesta: ==============================
Begin CG move = 28
==============================
outcoor: Atomic coordinates (fractional):
0.48627494 0.42210842 0.37941142 1 1 O
0.48616143 0.92162566 0.37714160 1 2 O
0.98785816 0.16817438 0.37667978 1 3 O
1.02188044 0.65745680 0.38531698 1 4 O
0.65241396 0.17043889 0.37574189 1 5 O
0.65623923 0.67481328 0.37987700 1 6 O
0.82177098 0.42109740 0.37707379 1 7 O
0.82264227 0.91825774 0.37535602 1 8 O
0.15974393 0.44404390 0.38560357 1 9 O
0.15362170 0.91766252 0.38024113 1 10 O
0.31458239 0.16901909 0.37610556 1 11 O
0.30697210 0.66205437 0.38358610 1 12 O
0.65245790 0.33782248 0.36774336 2 13 Zn
0.65111539 0.83817789 0.36736731 2 14 Zn
0.98653365 0.33738313 0.36990907 2 15 Zn
0.99035004 0.83339325 0.36947100 2 16 Zn
0.32139321 0.33818616 0.36912665 2 17 Zn
0.31892133 0.83806974 0.36916016 2 18 Zn
0.48333225 0.08784534 0.36666694 2 19 Zn
0.49631799 0.58593478 0.36913981 2 20 Zn
0.15099702 0.08170600 0.36761729 2 21 Zn
0.13573615 0.57584847 0.35445376 2 22 Zn
0.81956334 0.08709329 0.36634469 2 23 Zn
0.81786348 0.58759603 0.36974452 2 24 Zn
0.65020384 0.33078863 0.32386290 1 25 O
0.65080407 0.82939814 0.32357959 1 26 O
0.98768374 0.33304516 0.32606779 1 27 O
0.98624563 0.82738849 0.32558900 1 28 O
0.31746857 0.33235634 0.32533052 1 29 O
0.31665287 0.82909658 0.32542343 1 30 O
0.48406318 0.08040397 0.32280059 1 31 O
0.48253852 0.58201721 0.32487686 1 32 O
0.15087540 0.07946345 0.32334926 1 33 O
0.15181238 0.58080725 0.31631438 1 34 O
0.81842270 0.08095374 0.32258668 1 35 O
0.82160700 0.58361279 0.32553777 1 36 O
0.81878294 0.41348377 0.31141694 2 37 Zn
0.81879306 0.91256238 0.31023360 2 38 Zn
0.15165150 0.40376723 0.30799823 2 39 Zn
0.15123629 0.91261253 0.30995653 2 40 Zn
0.48438962 0.41374798 0.30999931 2 41 Zn
0.48348698 0.91259564 0.30988055 2 42 Zn
0.65080793 0.16376459 0.30919232 2 43 Zn
0.65126594 0.66162574 0.30972747 2 44 Zn
0.31731874 0.16401158 0.30960697 2 45 Zn
0.32886491 0.67039428 0.30765609 2 46 Zn
0.98512152 0.16545933 0.30960174 2 47 Zn
0.97386662 0.67025774 0.30747447 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16836079 0.59741568 0.40020511 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 29
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.4233 D
Electric field for dipole correction = 0.000000 -0.000000 0.001775 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.9971 -117980.3453 -117980.4315 0.2165 -4.8125
Dipole moment in unit cell = 0.0000 -0.0000 3.0349 D
Electric field for dipole correction = -0.000000 0.000000 -0.000839 Ry/Bohr/e
siesta: 2 -117993.8027 -117978.5604 -117978.6518 0.8689 -4.0094
Dipole moment in unit cell = -0.0000 0.0000 -5.8996 D
Electric field for dipole correction = 0.000000 -0.000000 0.001631 Ry/Bohr/e
siesta: 3 -117979.9511 -117980.3113 -117980.3708 0.0988 -4.8992
Dipole moment in unit cell = -0.0000 0.0000 -5.8885 D
Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e
siesta: 4 -117979.9478 -117980.3071 -117980.3931 0.0976 -4.9024
Dipole moment in unit cell = -0.0000 0.0000 -5.9008 D
Electric field for dipole correction = 0.000000 -0.000000 0.001631 Ry/Bohr/e
siesta: 5 -117979.9262 -117980.2800 -117980.3662 0.0900 -4.9129
Dipole moment in unit cell = -0.0000 0.0000 -5.8793 D
Electric field for dipole correction = 0.000000 -0.000000 0.001625 Ry/Bohr/e
siesta: 6 -117979.9146 -117980.2394 -117980.3255 0.0791 -4.9232
Dipole moment in unit cell = -0.0000 0.0000 -5.9539 D
Electric field for dipole correction = 0.000000 -0.000000 0.001646 Ry/Bohr/e
siesta: 7 -117979.8996 -117980.1573 -117980.2440 0.0582 -4.9244
Dipole moment in unit cell = -0.0000 0.0000 -5.8866 D
Electric field for dipole correction = 0.000000 -0.000000 0.001627 Ry/Bohr/e
siesta: 8 -117979.9038 -117980.0802 -117980.1652 0.0540 -4.9337
Dipole moment in unit cell = -0.0000 0.0000 -5.9868 D
Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e
siesta: 9 -117979.8984 -117980.0214 -117980.1069 0.0417 -4.9194
Dipole moment in unit cell = -0.0000 0.0000 -5.9164 D
Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e
siesta: 10 -117979.8990 -117979.9780 -117980.0664 0.0243 -4.9282
Dipole moment in unit cell = -0.0000 0.0000 -5.9657 D
Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e
siesta: 11 -117979.8980 -117979.9639 -117980.0526 0.0406 -4.9211
Dipole moment in unit cell = -0.0000 0.0000 -5.9744 D
Electric field for dipole correction = 0.000000 -0.000000 0.001651 Ry/Bohr/e
siesta: 12 -117979.8943 -117979.9108 -117980.0005 0.0295 -4.9212
Dipole moment in unit cell = -0.0000 0.0000 -5.9898 D
Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e
siesta: 13 -117979.8943 -117979.8985 -117979.9870 0.0337 -4.9187
Dipole moment in unit cell = -0.0000 0.0000 -5.9974 D
Electric field for dipole correction = 0.000000 -0.000000 0.001658 Ry/Bohr/e
siesta: 14 -117979.8934 -117979.8883 -117979.9763 0.0404 -4.9181
Dipole moment in unit cell = -0.0000 0.0000 -5.9785 D
Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e
siesta: 15 -117979.8911 -117979.8767 -117979.9640 0.0307 -4.9200
Dipole moment in unit cell = -0.0000 0.0000 -5.9605 D
Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e
siesta: 16 -117979.8897 -117979.8761 -117979.9636 0.0149 -4.9204
Dipole moment in unit cell = -0.0000 0.0000 -5.9506 D
Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e
siesta: 17 -117979.8894 -117979.8768 -117979.9645 0.0166 -4.9217
Dipole moment in unit cell = -0.0000 0.0000 -5.9507 D
Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e
siesta: 18 -117979.8897 -117979.8687 -117979.9564 0.0218 -4.9229
Dipole moment in unit cell = -0.0000 0.0000 -5.9475 D
Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e
siesta: 19 -117979.8896 -117979.8661 -117979.9531 0.0183 -4.9234
Dipole moment in unit cell = -0.0000 0.0000 -5.9472 D
Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e
siesta: 20 -117979.8894 -117979.8660 -117979.9531 0.0183 -4.9231
Dipole moment in unit cell = -0.0000 0.0000 -5.9465 D
Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e
siesta: 21 -117979.8888 -117979.8760 -117979.9632 0.0135 -4.9210
Dipole moment in unit cell = -0.0000 0.0000 -5.9487 D
Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e
siesta: 22 -117979.8886 -117979.8761 -117979.9633 0.0091 -4.9205
Dipole moment in unit cell = -0.0000 0.0000 -5.9540 D
Electric field for dipole correction = 0.000000 -0.000000 0.001646 Ry/Bohr/e
siesta: 23 -117979.8886 -117979.8762 -117979.9635 0.0052 -4.9195
Dipole moment in unit cell = -0.0000 0.0000 -5.9476 D
Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e
siesta: 24 -117979.8883 -117979.8781 -117979.9655 0.0022 -4.9199
Dipole moment in unit cell = -0.0000 0.0000 -5.9429 D
Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e
siesta: 25 -117979.8883 -117979.8827 -117979.9703 0.0017 -4.9202
Dipole moment in unit cell = -0.0000 0.0000 -5.9462 D
Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e
siesta: 26 -117979.8883 -117979.8855 -117979.9732 0.0015 -4.9197
Dipole moment in unit cell = -0.0000 0.0000 -5.9426 D
Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e
siesta: 27 -117979.8882 -117979.8847 -117979.9724 0.0031 -4.9203
Dipole moment in unit cell = -0.0000 0.0000 -5.9418 D
Electric field for dipole correction = 0.000000 -0.000000 0.001642 Ry/Bohr/e
siesta: 28 -117979.8880 -117979.8847 -117979.9724 0.0008 -4.9206
Dipole moment in unit cell = -0.0000 0.0000 -5.9424 D
Electric field for dipole correction = 0.000000 -0.000000 0.001642 Ry/Bohr/e
siesta: 29 -117979.8881 -117979.8848 -117979.9726 0.0008 -4.9206
Dipole moment in unit cell = -0.0000 0.0000 -5.9427 D
Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e
siesta: 30 -117979.8881 -117979.8856 -117979.9734 0.0006 -4.9205
Dipole moment in unit cell = -0.0000 0.0000 -5.9433 D
Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e
siesta: 31 -117979.8881 -117979.8852 -117979.9731 0.0006 -4.9205
Dipole moment in unit cell = -0.0000 0.0000 -5.9433 D
Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e
siesta: 32 -117979.8881 -117979.8853 -117979.9731 0.0005 -4.9205
Dipole moment in unit cell = -0.0000 0.0000 -5.9451 D
Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e
siesta: 33 -117979.8881 -117979.8859 -117979.9737 0.0005 -4.9202
Dipole moment in unit cell = -0.0000 0.0000 -5.9453 D
Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e
siesta: E_KS(eV) = -117979.8860
siesta: Atomic forces (eV/Ang):
1 0.033214 -0.257150 0.003237
2 -0.073302 -0.093724 0.032966
3 -0.156300 0.424154 0.051769
4 -1.239299 0.573669 -0.427582
5 -0.047731 -0.195431 0.053247
6 0.116584 -0.065148 0.136806
7 -0.153661 0.141899 0.212560
8 -0.112529 0.001455 0.130099
9 -0.091314 0.562803 -0.065387
10 -0.084197 -0.052610 -0.002620
11 0.172858 0.423319 0.100846
12 0.542143 0.204118 -0.165207
13 -0.231817 0.181254 -0.017406
14 0.132180 0.066500 -0.069547
15 0.149970 -0.288304 -0.021851
16 0.155827 0.130753 -0.024008
17 -0.001923 -0.110174 0.142744
18 -0.106291 -0.150646 0.022739
19 0.182568 -0.041195 -0.034398
20 -0.458770 0.304690 -0.002600
21 0.018442 -0.528774 -0.119644
22 -0.021045 -0.180031 -1.206553
23 -0.109388 -0.050587 -0.101767
24 -0.026814 0.126283 -0.053770
25 0.064913 0.021286 -0.064913
26 -0.013928 -0.093128 -0.022368
27 0.124269 0.041238 -0.192426
28 0.049832 0.025612 0.034746
29 -0.137917 0.038171 -0.065534
30 0.033244 -0.073322 0.010013
31 0.000804 0.027683 0.003132
32 0.155139 0.003451 0.073549
33 -0.015470 0.076494 -0.009990
34 -0.031385 0.150410 -0.178711
35 0.002482 0.062455 -0.008513
36 -0.048209 -0.011569 0.061709
37 -0.000119 -0.006558 -0.145079
38 -0.041585 -0.030113 0.068019
39 0.009968 -0.248635 0.033009
40 -0.045944 -0.066519 -0.004332
41 -0.101754 -0.065925 -0.002554
42 0.069996 0.008279 0.010274
43 0.027254 -0.010391 -0.036950
44 0.036736 0.148881 -0.089261
45 0.009439 0.031395 -0.049582
46 -0.161798 0.068089 -0.061013
47 -0.025513 0.036865 -0.030401
48 0.101291 0.089934 -0.191488
49 0.069573 0.055196 0.818838
50 0.074973 -0.111175 0.515789
51 0.009643 -0.131776 -0.184857
52 -0.001266 -0.111893 0.525193
53 -0.069859 0.051818 0.534521
54 -0.070336 -0.099083 0.426943
55 -0.015424 0.009853 0.491015
56 0.007294 -0.073966 0.786428
57 0.044751 0.089464 0.605304
58 -0.097189 0.083068 0.056370
59 -0.039458 0.077736 0.654672
60 0.096153 0.082059 0.176988
61 -0.037863 0.047826 0.152884
62 -0.086627 -0.083921 0.005468
63 0.028067 0.064550 0.129778
64 0.075830 -0.016165 -0.015912
65 0.018788 0.059942 0.118354
66 0.018867 0.013445 0.178493
67 0.068135 -0.110077 -0.131326
68 0.019157 0.055838 -0.148359
69 -0.118799 -0.074681 -0.106243
70 -0.032830 0.076879 -0.144328
71 0.056563 -0.069215 0.016521
72 0.017660 0.007736 -0.007608
73 0.008459 -0.003561 -0.057657
74 0.011466 0.019217 -0.036184
75 -0.005324 -0.005323 -0.053932
76 -0.008429 0.011775 -0.020415
77 0.000649 -0.006979 -0.045448
78 0.001874 0.011167 0.025142
79 -0.004527 0.018748 0.003768
80 -0.008196 -0.012679 0.014409
81 0.012287 0.014073 -0.011000
82 0.010632 -0.013686 0.011426
83 -0.004530 0.012303 -0.012066
84 -0.001179 -0.008781 0.011839
85 -0.004198 0.034931 0.102534
86 -0.016403 0.040683 0.074792
87 0.001971 0.036732 0.110271
88 0.010456 0.041099 0.080610
89 0.000189 0.033550 0.115782
90 0.002913 0.034292 0.100326
91 -0.002638 -0.036638 -0.106902
92 -0.001385 -0.009001 -0.108759
93 -0.003825 -0.023721 -0.093825
94 -0.002250 -0.009131 -0.101666
95 0.005557 -0.026950 -0.104804
96 0.003134 -0.002791 -0.100873
97 -0.001017 0.023302 0.152595
98 -0.001863 0.020058 0.161364
99 0.001269 0.023399 0.152192
100 0.003888 0.020917 0.160013
101 0.000350 0.021527 0.149925
102 -0.000349 0.020954 0.156283
103 0.003358 -0.015205 0.012434
104 0.003145 -0.020831 0.013754
105 -0.002964 -0.014863 0.011756
106 -0.002005 -0.020346 0.011593
107 0.000072 -0.011777 0.017212
108 0.000115 -0.018954 0.016291
109 0.001188 -0.169775 -0.167119
110 0.002420 -0.170835 -0.170941
111 -0.000321 -0.168854 -0.167965
112 -0.000642 -0.169285 -0.173339
113 -0.002043 -0.168091 -0.168127
114 -0.002787 -0.171242 -0.170133
115 -0.002463 0.067658 -0.202423
116 -0.002195 0.072093 -0.203722
117 -0.000051 0.067782 -0.200367
118 -0.000659 0.069456 -0.203529
119 0.002170 0.065163 -0.203672
120 0.000933 0.071962 -0.203656
121 -0.000559 0.067364 -0.342414
122 -0.000832 0.066435 -0.338946
123 0.000367 0.068215 -0.337000
124 0.000823 0.067406 -0.335686
125 0.000076 0.067086 -0.349841
126 0.000288 0.064869 -0.349979
127 -0.000053 -0.029982 -0.205391
128 -0.000133 -0.030621 -0.207664
129 0.000062 -0.030843 -0.210356
130 0.000073 -0.031077 -0.209862
131 -0.000000 -0.028736 -0.197063
132 -0.000013 -0.028955 -0.196096
133 0.581046 -1.262946 0.840240
----------------------------------------
Tot -0.725650 -0.223578 -0.691330
----------------------------------------
Max 1.262946
Res 0.192198 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.262946 constrained
Stress-tensor-Voigt (kbar): -17.91 -16.76 -7.04 0.40 -0.13 0.25
(Free)E + p*V (eV/cell) -117933.9709
Target enthalpy (eV/cell) -117979.9739
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.851 -0.030 1.638 1.910 1.667 -0.075 -0.145 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.751 1.849 -0.028 1.643 1.901 1.648 -0.077 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
3 6.748 1.847 -0.027 1.658 1.910 1.622 -0.076 -0.139 -0.076
0.006 0.006 0.003 0.006 0.007
4 6.757 1.830 -0.028 1.765 1.668 1.776 -0.092 -0.078 -0.112
0.007 0.005 0.003 0.007 0.006
5 6.735 1.849 -0.026 1.644 1.899 1.627 -0.075 -0.136 -0.075
0.007 0.006 0.003 0.006 0.007
6 6.765 1.853 -0.032 1.638 1.913 1.657 -0.078 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
7 6.778 1.841 -0.028 1.647 1.933 1.660 -0.076 -0.146 -0.079
0.007 0.006 0.003 0.006 0.007
8 6.745 1.845 -0.026 1.647 1.899 1.643 -0.079 -0.137 -0.075
0.006 0.006 0.003 0.006 0.006
9 6.696 1.821 -0.016 1.684 1.664 1.763 -0.088 -0.076 -0.082
0.004 0.007 0.004 0.004 0.008
10 6.768 1.854 -0.031 1.672 1.914 1.631 -0.081 -0.145 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.746 1.847 -0.027 1.657 1.907 1.625 -0.076 -0.138 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.738 1.816 -0.018 1.742 1.681 1.751 -0.084 -0.080 -0.096
0.007 0.004 0.003 0.007 0.005
25 6.795 1.860 -0.041 1.749 1.751 1.745 -0.100 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
26 6.789 1.860 -0.040 1.744 1.752 1.743 -0.098 -0.106 -0.097
0.006 0.007 0.005 0.008 0.006
27 6.781 1.861 -0.039 1.761 1.727 1.738 -0.102 -0.102 -0.095
0.006 0.007 0.006 0.007 0.006
28 6.783 1.861 -0.040 1.747 1.729 1.753 -0.097 -0.102 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.783 1.860 -0.039 1.760 1.728 1.740 -0.101 -0.102 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.789 1.860 -0.040 1.751 1.736 1.751 -0.098 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.798 1.860 -0.041 1.751 1.754 1.746 -0.099 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.787 1.861 -0.040 1.744 1.740 1.749 -0.098 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.789 1.860 -0.040 1.745 1.753 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.812 1.874 -0.049 1.791 1.676 1.789 -0.112 -0.083 -0.112
0.007 0.008 0.007 0.008 0.007
35 6.799 1.860 -0.041 1.751 1.756 1.746 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.781 1.861 -0.039 1.748 1.731 1.747 -0.098 -0.102 -0.098
0.006 0.007 0.006 0.007 0.006
49 6.805 1.855 -0.040 1.756 1.750 1.756 -0.100 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.813 1.855 -0.041 1.766 1.750 1.759 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.832 1.856 -0.044 1.777 1.756 1.770 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.815 1.855 -0.041 1.763 1.750 1.764 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.816 1.855 -0.041 1.767 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.807 1.856 -0.041 1.756 1.755 1.756 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.856 -0.041 1.757 1.753 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.008 0.007
58 6.828 1.856 -0.044 1.768 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.809 1.856 -0.041 1.756 1.756 1.758 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.827 1.856 -0.043 1.766 1.760 1.770 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.331 0.240 1.961 1.976 1.964 1.977 1.953 0.010
0.008 0.010 0.008 0.010 0.230 0.234 0.230
14 11.138 0.324 0.246 1.960 1.974 1.963 1.974 1.949 0.010
0.009 0.011 0.009 0.010 0.227 0.238 0.233
15 11.175 0.377 0.220 1.965 1.978 1.969 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.211
16 11.168 0.368 0.225 1.958 1.980 1.969 1.975 1.969 0.008
0.007 0.009 0.009 0.009 0.207 0.234 0.240
17 11.170 0.375 0.220 1.966 1.976 1.969 1.980 1.963 0.009
0.009 0.009 0.006 0.008 0.233 0.233 0.214
18 11.159 0.355 0.229 1.960 1.979 1.970 1.974 1.967 0.008
0.007 0.009 0.008 0.009 0.212 0.235 0.236
19 11.132 0.322 0.247 1.951 1.974 1.963 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
20 11.170 0.367 0.225 1.969 1.977 1.972 1.978 1.961 0.008
0.007 0.009 0.007 0.008 0.226 0.235 0.219
21 11.134 0.320 0.248 1.941 1.974 1.963 1.976 1.964 0.010
0.009 0.011 0.009 0.011 0.233 0.237 0.227
22 11.189 0.350 0.318 1.982 1.976 1.939 1.974 1.983 0.006
0.009 0.006 0.009 0.005 0.219 0.206 0.206
23 11.131 0.324 0.246 1.950 1.975 1.962 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.228
24 11.187 0.385 0.221 1.970 1.980 1.972 1.980 1.962 0.007
0.007 0.009 0.006 0.008 0.231 0.235 0.213
37 11.212 0.415 0.196 1.975 1.980 1.975 1.979 1.974 0.006
0.005 0.008 0.006 0.007 0.229 0.223 0.235
38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.224 0.229
39 11.185 0.330 0.249 1.978 1.978 1.971 1.977 1.974 0.005
0.004 0.006 0.006 0.006 0.226 0.236 0.238
40 11.198 0.389 0.210 1.974 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.236 0.225 0.229
41 11.197 0.389 0.209 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
42 11.191 0.373 0.217 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.231
43 11.184 0.374 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.233
44 11.216 0.408 0.201 1.977 1.979 1.975 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.233 0.225 0.236
45 11.200 0.391 0.208 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
46 11.181 0.347 0.235 1.975 1.977 1.973 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.230 0.229
47 11.200 0.391 0.208 1.973 1.979 1.974 1.978 1.977 0.006
0.006 0.008 0.006 0.006 0.230 0.223 0.236
48 11.187 0.332 0.248 1.976 1.978 1.972 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.236 0.230
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.233
62 11.177 0.332 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.171 0.333 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.147 0.311 0.245 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.221 0.230
67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.229
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.231 0.231
69 11.179 0.346 0.230 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.231
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.322 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.998 0.579 0.033 0.230 0.187 0.226 0.099 0.098 0.090
0.105 0.077 0.077 0.083 0.113
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1318 MB
siesta: ==============================
Begin CG move = 29
==============================
outcoor: Atomic coordinates (fractional):
0.48481696 0.42249927 0.37956313 1 1 O
0.48607120 0.92117360 0.37732670 1 2 O
0.98787320 0.16943873 0.37674716 1 3 O
1.02116715 0.65977428 0.38583561 1 4 O
0.65180127 0.17058052 0.37591481 1 5 O
0.65634324 0.67463378 0.37995198 1 6 O
0.82194131 0.42166906 0.37696824 1 7 O
0.82233296 0.91774071 0.37538959 1 8 O
0.16106401 0.44533252 0.38647977 1 9 O
0.15220586 0.91850943 0.38028236 1 10 O
0.31497342 0.17053922 0.37623377 1 11 O
0.30873669 0.66259514 0.38336542 1 12 O
0.65116985 0.33878326 0.36783578 2 13 Zn
0.65128684 0.83805131 0.36729488 2 14 Zn
0.98749201 0.33747304 0.37009941 2 15 Zn
0.99075899 0.83323885 0.36935868 2 16 Zn
0.32121496 0.33817175 0.36901083 2 17 Zn
0.31785928 0.83918308 0.36918019 2 18 Zn
0.48347039 0.08763707 0.36661111 2 19 Zn
0.49482863 0.58709946 0.36914134 2 20 Zn
0.15129912 0.08110784 0.36765207 2 21 Zn
0.13708300 0.57534198 0.35458811 2 22 Zn
0.81910326 0.08701936 0.36630473 2 23 Zn
0.81841264 0.58841685 0.36986861 2 24 Zn
0.65035088 0.33063648 0.32382029 1 25 O
0.65069306 0.82912299 0.32347838 1 26 O
0.98802156 0.33302770 0.32595634 1 27 O
0.98616904 0.82697940 0.32541606 1 28 O
0.31705821 0.33237142 0.32510499 1 29 O
0.31669948 0.82812017 0.32541184 1 30 O
0.48402454 0.08036370 0.32273238 1 31 O
0.48310696 0.58180712 0.32492040 1 32 O
0.15103650 0.07945575 0.32326249 1 33 O
0.15174535 0.58078720 0.31665775 1 34 O
0.81827397 0.08100167 0.32250683 1 35 O
0.82095962 0.58303612 0.32555546 1 36 O
0.81878786 0.41340079 0.31138169 2 37 Zn
0.81868055 0.91240355 0.31013974 2 38 Zn
0.15144078 0.40341724 0.30808337 2 39 Zn
0.15113074 0.91224525 0.30989598 2 40 Zn
0.48417107 0.41349560 0.30998070 2 41 Zn
0.48351774 0.91244262 0.30984924 2 42 Zn
0.65081796 0.16386388 0.30911443 2 43 Zn
0.65140396 0.66185175 0.30965581 2 44 Zn
0.31735654 0.16396081 0.30953659 2 45 Zn
0.32818303 0.66991725 0.30759853 2 46 Zn
0.98507542 0.16534078 0.30959013 2 47 Zn
0.97410349 0.66958322 0.30741734 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17120323 0.59563496 0.40071172 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 30
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -5.5233 D
Electric field for dipole correction = 0.000000 -0.000000 0.001527 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.0056 -117979.7155 -117979.8033 0.0539 -4.9635
Dipole moment in unit cell = -0.0000 0.0000 -29.1303 D
Electric field for dipole correction = 0.000000 -0.000000 0.008052 Ry/Bohr/e
siesta: 2 -118066.5497 -117977.2076 -117977.2978 2.2321 -2.3748
Dipole moment in unit cell = -0.0000 0.0000 -5.7804 D
Electric field for dipole correction = 0.000000 -0.000000 0.001598 Ry/Bohr/e
siesta: 3 -117979.9717 -117979.7092 -117979.7828 0.0568 -4.9467
Dipole moment in unit cell = -0.0000 0.0000 -5.8868 D
Electric field for dipole correction = 0.000000 -0.000000 0.001627 Ry/Bohr/e
siesta: 4 -117979.9655 -117979.7079 -117979.7969 0.0587 -4.9374
Dipole moment in unit cell = -0.0000 0.0000 -6.0115 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: 5 -117979.9604 -117979.7117 -117979.7993 0.0592 -4.9235
Dipole moment in unit cell = -0.0000 0.0000 -5.9647 D
Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e
siesta: 6 -117979.9582 -117979.7193 -117979.8065 0.0563 -4.9281
Dipole moment in unit cell = -0.0000 0.0000 -5.8770 D
Electric field for dipole correction = 0.000000 -0.000000 0.001624 Ry/Bohr/e
siesta: 7 -117979.9555 -117979.7492 -117979.8373 0.0453 -4.9350
Dipole moment in unit cell = -0.0000 0.0000 -6.1005 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 8 -117979.9583 -117979.8071 -117979.8971 0.0266 -4.9127
Dipole moment in unit cell = -0.0000 0.0000 -6.0841 D
Electric field for dipole correction = 0.000000 -0.000000 0.001682 Ry/Bohr/e
siesta: 9 -117979.9600 -117979.8321 -117979.9173 0.0267 -4.9164
Dipole moment in unit cell = -0.0000 0.0000 -6.0443 D
Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e
siesta: 10 -117979.9591 -117979.8570 -117979.9417 0.0222 -4.9227
Dipole moment in unit cell = -0.0000 0.0000 -6.0401 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 11 -117979.9581 -117979.8644 -117979.9499 0.0146 -4.9237
Dipole moment in unit cell = -0.0000 0.0000 -5.9901 D
Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e
siesta: 12 -117979.9555 -117979.8865 -117979.9721 0.0094 -4.9290
Dipole moment in unit cell = -0.0000 0.0000 -5.9585 D
Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e
siesta: 13 -117979.9550 -117979.8961 -117979.9825 0.0077 -4.9311
Dipole moment in unit cell = -0.0000 0.0000 -5.9659 D
Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e
siesta: 14 -117979.9535 -117979.9102 -117979.9968 0.0045 -4.9279
Dipole moment in unit cell = -0.0000 0.0000 -5.9670 D
Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e
siesta: 15 -117979.9534 -117979.9133 -117980.0003 0.0041 -4.9278
Dipole moment in unit cell = -0.0000 0.0000 -5.9872 D
Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e
siesta: 16 -117979.9528 -117979.9243 -117980.0112 0.0035 -4.9248
Dipole moment in unit cell = -0.0000 0.0000 -5.9772 D
Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e
siesta: 17 -117979.9528 -117979.9267 -117980.0136 0.0029 -4.9251
Dipole moment in unit cell = -0.0000 0.0000 -5.9801 D
Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e
siesta: 18 -117979.9526 -117979.9309 -117980.0180 0.0024 -4.9247
Dipole moment in unit cell = -0.0000 0.0000 -5.9858 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: 19 -117979.9524 -117979.9354 -117980.0226 0.0027 -4.9240
Dipole moment in unit cell = -0.0000 0.0000 -5.9826 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: 20 -117979.9524 -117979.9366 -117980.0237 0.0017 -4.9245
Dipole moment in unit cell = -0.0000 0.0000 -5.9806 D
Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e
siesta: 21 -117979.9524 -117979.9400 -117980.0271 0.0008 -4.9252
Dipole moment in unit cell = -0.0000 0.0000 -5.9824 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: 22 -117979.9524 -117979.9397 -117980.0269 0.0007 -4.9253
Dipole moment in unit cell = -0.0000 0.0000 -5.9802 D
Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e
siesta: 23 -117979.9523 -117979.9404 -117980.0276 0.0007 -4.9257
Dipole moment in unit cell = -0.0000 0.0000 -5.9802 D
Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e
siesta: 24 -117979.9523 -117979.9418 -117980.0290 0.0007 -4.9258
Dipole moment in unit cell = -0.0000 0.0000 -5.9807 D
Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e
siesta: 25 -117979.9524 -117979.9436 -117980.0308 0.0006 -4.9258
Dipole moment in unit cell = -0.0000 0.0000 -5.9812 D
Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e
siesta: 26 -117979.9523 -117979.9440 -117980.0312 0.0006 -4.9258
Dipole moment in unit cell = -0.0000 0.0000 -5.9834 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: 27 -117979.9524 -117979.9449 -117980.0321 0.0004 -4.9260
Dipole moment in unit cell = -0.0000 0.0000 -5.9841 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: E_KS(eV) = -117979.9456
siesta: Atomic forces (eV/Ang):
1 0.133541 -0.134045 -0.017997
2 -0.077603 -0.021963 0.000452
3 -0.103981 0.149386 0.020954
4 -0.458850 0.106388 -0.265971
5 0.029866 -0.105699 -0.000382
6 0.046350 -0.047005 0.101059
7 -0.119330 0.036643 0.163746
8 -0.040333 0.081469 0.099135
9 -0.181129 0.291528 -0.267733
10 0.078261 -0.119340 0.038583
11 0.071984 0.097564 0.039655
12 0.139152 0.079844 -0.004781
13 -0.043273 -0.009570 -0.034781
14 0.043008 0.041782 -0.050751
15 0.005931 -0.132237 -0.104036
16 0.051924 0.055550 -0.002231
17 -0.014396 -0.016391 0.115337
18 0.020201 -0.308633 -0.006384
19 0.098412 -0.022579 -0.026703
20 -0.202999 0.121965 0.006756
21 -0.025934 -0.220400 -0.127946
22 -0.040895 -0.043171 -0.607880
23 -0.025899 -0.008180 -0.070042
24 -0.019971 -0.018600 -0.081543
25 0.020499 0.026567 -0.021146
26 0.001218 -0.039214 0.018097
27 0.066298 0.025477 -0.076723
28 0.034581 0.050593 0.068673
29 -0.068328 0.021955 0.027896
30 0.012009 0.057211 0.021463
31 0.005712 0.013670 0.024995
32 0.054430 0.027180 0.026394
33 -0.022049 0.036115 0.026295
34 -0.029836 0.087677 -0.379961
35 0.011741 0.029102 0.027833
36 0.023960 0.052893 0.023653
37 0.000582 -0.005420 -0.106130
38 -0.026392 0.000954 0.068324
39 0.009391 -0.127840 -0.056017
40 -0.003663 -0.003393 0.020140
41 -0.030182 -0.007772 0.005692
42 0.027033 0.011707 0.021356
43 0.009020 -0.016960 -0.004934
44 0.017713 0.057066 -0.064472
45 0.002691 0.012128 -0.037817
46 0.006260 0.069510 -0.002822
47 -0.011405 0.025376 -0.025666
48 -0.005604 0.127362 -0.100887
49 0.070010 0.054732 0.806103
50 0.072973 -0.111576 0.489265
51 0.009448 -0.114576 -0.144268
52 0.000843 -0.116962 0.504007
53 -0.069913 0.051507 0.524669
54 -0.071642 -0.100708 0.415589
55 -0.016545 0.009804 0.472460
56 0.008260 -0.071259 0.764402
57 0.042592 0.087187 0.596121
58 -0.084806 0.072231 0.046244
59 -0.036074 0.077101 0.635245
60 0.083163 0.071968 0.169603
61 -0.034090 0.049928 0.149825
62 -0.092830 -0.089441 0.001053
63 0.026256 0.063069 0.126856
64 0.081669 -0.021491 -0.016738
65 0.016993 0.061415 0.119434
66 0.018542 0.000325 0.158344
67 0.064734 -0.106958 -0.130236
68 0.020530 0.062566 -0.151566
69 -0.115932 -0.074414 -0.104473
70 -0.032160 0.081710 -0.146801
71 0.056446 -0.065225 0.014181
72 0.015437 0.007543 -0.013421
73 0.007981 -0.004084 -0.056452
74 0.011984 0.020200 -0.033624
75 -0.004984 -0.005439 -0.052727
76 -0.009079 0.012798 -0.017645
77 0.000876 -0.007703 -0.044740
78 0.001978 0.012952 0.026677
79 -0.004318 0.018670 0.003626
80 -0.008131 -0.014165 0.016945
81 0.012002 0.014224 -0.011494
82 0.010373 -0.015004 0.014672
83 -0.004502 0.012202 -0.010991
84 -0.001027 -0.009022 0.012747
85 -0.004111 0.035405 0.102176
86 -0.016240 0.040392 0.072251
87 0.001844 0.037130 0.109436
88 0.010254 0.041049 0.078030
89 0.000183 0.033490 0.114370
90 0.002961 0.034918 0.098991
91 -0.002752 -0.037458 -0.107255
92 -0.001213 -0.008259 -0.109793
93 -0.003312 -0.024581 -0.094746
94 -0.002914 -0.008752 -0.102880
95 0.005140 -0.027786 -0.105690
96 0.003625 -0.002482 -0.101797
97 -0.000997 0.023231 0.153022
98 -0.001823 0.020074 0.162133
99 0.001240 0.023285 0.152585
100 0.003862 0.020957 0.160871
101 0.000344 0.021560 0.150421
102 -0.000369 0.020844 0.157079
103 0.003270 -0.015046 0.013032
104 0.003247 -0.020992 0.014298
105 -0.002896 -0.014705 0.012400
106 -0.002078 -0.020485 0.012092
107 0.000112 -0.011610 0.017642
108 0.000079 -0.019149 0.016983
109 0.001179 -0.169662 -0.167400
110 0.002414 -0.170823 -0.171396
111 -0.000329 -0.168641 -0.168229
112 -0.000640 -0.169383 -0.173746
113 -0.002011 -0.167948 -0.168409
114 -0.002784 -0.171256 -0.170584
115 -0.002407 0.067527 -0.202642
116 -0.002239 0.072080 -0.204128
117 -0.000025 0.067632 -0.200668
118 -0.000661 0.069475 -0.203823
119 0.002108 0.065030 -0.203905
120 0.000991 0.071950 -0.204026
121 -0.000538 0.067376 -0.342260
122 -0.000835 0.066424 -0.338752
123 0.000361 0.068223 -0.336847
124 0.000819 0.067397 -0.335481
125 0.000066 0.067069 -0.349705
126 0.000303 0.064876 -0.349778
127 -0.000054 -0.029994 -0.205397
128 -0.000131 -0.030636 -0.207685
129 0.000062 -0.030856 -0.210362
130 0.000069 -0.031091 -0.209880
131 -0.000000 -0.028753 -0.197072
132 -0.000013 -0.028966 -0.196113
133 0.093984 -0.515569 0.283167
----------------------------------------
Tot -0.396086 -0.457134 -0.705833
----------------------------------------
Max 0.806103
Res 0.137069 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.607880 constrained
Stress-tensor-Voigt (kbar): -17.19 -16.71 -6.75 0.23 -0.16 0.32
(Free)E + p*V (eV/cell) -117935.1989
Target enthalpy (eV/cell) -117980.0327
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.764 1.852 -0.030 1.637 1.910 1.666 -0.076 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.748 1.850 -0.028 1.643 1.899 1.646 -0.077 -0.138 -0.075
0.006 0.006 0.004 0.006 0.006
3 6.745 1.847 -0.027 1.655 1.909 1.623 -0.074 -0.139 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.727 1.823 -0.021 1.753 1.661 1.748 -0.087 -0.076 -0.101
0.007 0.005 0.003 0.007 0.006
5 6.731 1.850 -0.026 1.642 1.896 1.627 -0.076 -0.136 -0.074
0.007 0.006 0.003 0.006 0.006
6 6.763 1.853 -0.031 1.636 1.912 1.657 -0.078 -0.140 -0.075
0.007 0.006 0.004 0.006 0.006
7 6.774 1.841 -0.028 1.645 1.931 1.657 -0.076 -0.146 -0.079
0.007 0.006 0.003 0.006 0.006
8 6.743 1.846 -0.026 1.646 1.898 1.642 -0.079 -0.137 -0.075
0.006 0.006 0.003 0.006 0.006
9 6.702 1.821 -0.016 1.700 1.657 1.764 -0.093 -0.076 -0.081
0.004 0.007 0.004 0.004 0.008
10 6.772 1.854 -0.032 1.673 1.914 1.632 -0.080 -0.145 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.744 1.847 -0.027 1.654 1.906 1.626 -0.075 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.733 1.815 -0.018 1.743 1.681 1.743 -0.085 -0.080 -0.093
0.007 0.004 0.003 0.007 0.005
25 6.794 1.860 -0.041 1.748 1.751 1.745 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
26 6.790 1.860 -0.040 1.744 1.753 1.743 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.780 1.861 -0.039 1.760 1.727 1.737 -0.102 -0.102 -0.094
0.006 0.007 0.006 0.007 0.006
28 6.784 1.860 -0.040 1.747 1.730 1.752 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
29 6.785 1.860 -0.039 1.761 1.730 1.740 -0.101 -0.103 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.788 1.860 -0.040 1.750 1.736 1.751 -0.097 -0.104 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.798 1.860 -0.041 1.751 1.754 1.746 -0.099 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.785 1.861 -0.040 1.743 1.739 1.749 -0.098 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.789 1.860 -0.040 1.744 1.755 1.738 -0.097 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.814 1.873 -0.049 1.794 1.675 1.790 -0.113 -0.082 -0.112
0.007 0.008 0.007 0.008 0.007
35 6.799 1.860 -0.041 1.751 1.756 1.746 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.779 1.861 -0.039 1.746 1.729 1.747 -0.098 -0.102 -0.098
0.006 0.007 0.006 0.007 0.006
49 6.805 1.855 -0.040 1.756 1.751 1.756 -0.100 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.814 1.855 -0.041 1.766 1.750 1.760 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.831 1.856 -0.044 1.776 1.757 1.769 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.768 1.750 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.815 1.855 -0.041 1.763 1.751 1.764 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.816 1.855 -0.042 1.767 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.756 1.755 1.756 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.008 0.007
58 6.829 1.856 -0.044 1.768 1.759 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.810 1.856 -0.041 1.756 1.756 1.758 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.827 1.856 -0.043 1.767 1.760 1.771 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.146 0.338 0.236 1.962 1.977 1.964 1.977 1.953 0.010
0.008 0.010 0.008 0.010 0.229 0.233 0.230
14 11.139 0.324 0.247 1.960 1.974 1.963 1.974 1.949 0.010
0.009 0.011 0.009 0.010 0.228 0.238 0.233
15 11.178 0.382 0.219 1.965 1.978 1.970 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.210
16 11.167 0.365 0.226 1.958 1.980 1.970 1.975 1.969 0.008
0.007 0.009 0.009 0.009 0.209 0.235 0.239
17 11.172 0.372 0.224 1.966 1.975 1.969 1.980 1.962 0.009
0.009 0.009 0.006 0.008 0.234 0.235 0.213
18 11.161 0.357 0.229 1.960 1.980 1.970 1.973 1.967 0.008
0.007 0.009 0.008 0.009 0.213 0.235 0.236
19 11.137 0.326 0.246 1.951 1.974 1.963 1.974 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
20 11.169 0.365 0.225 1.970 1.977 1.972 1.977 1.961 0.008
0.007 0.009 0.007 0.008 0.225 0.235 0.220
21 11.138 0.325 0.246 1.942 1.974 1.964 1.976 1.965 0.010
0.009 0.011 0.009 0.011 0.233 0.237 0.227
22 11.190 0.356 0.313 1.982 1.976 1.938 1.974 1.983 0.006
0.010 0.007 0.009 0.005 0.218 0.204 0.208
23 11.136 0.330 0.242 1.951 1.975 1.963 1.973 1.958 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.228
24 11.188 0.388 0.220 1.970 1.980 1.972 1.980 1.962 0.008
0.007 0.009 0.006 0.008 0.230 0.235 0.214
37 11.210 0.412 0.197 1.975 1.980 1.975 1.979 1.974 0.006
0.005 0.008 0.006 0.007 0.229 0.223 0.235
38 11.190 0.379 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.224 0.229
39 11.183 0.327 0.251 1.977 1.978 1.971 1.977 1.974 0.005
0.004 0.006 0.006 0.006 0.226 0.237 0.239
40 11.200 0.391 0.209 1.974 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.230
41 11.197 0.389 0.209 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.225 0.235
42 11.191 0.375 0.217 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.231
43 11.183 0.372 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.222 0.233
44 11.214 0.406 0.202 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.225 0.236
45 11.198 0.389 0.209 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
46 11.181 0.347 0.235 1.976 1.977 1.973 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.230 0.229
47 11.199 0.391 0.208 1.973 1.979 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.229 0.223 0.236
48 11.187 0.335 0.246 1.976 1.978 1.972 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.236 0.230
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.176 0.332 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.173 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.171 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.148 0.311 0.245 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.228 0.221 0.230
67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.229
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.231
69 11.180 0.346 0.230 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.231
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.322 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.022 0.599 0.031 0.228 0.192 0.230 0.099 0.095 0.095
0.107 0.079 0.078 0.081 0.110
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 9. Mean atomic displacement = 0.0210
* Maximum dynamic memory allocated = 1322 MB
siesta: ==============================
Begin CG move = 30
==============================
outcoor: Atomic coordinates (fractional):
0.48698022 0.42136507 0.37940888 1 1 O
0.48561228 0.92142718 0.37716973 1 2 O
0.98714255 0.16925539 0.37671900 1 3 O
1.01860673 0.65843721 0.38502331 1 4 O
0.65252911 0.16982798 0.37576705 1 5 O
0.65657467 0.67450558 0.38002900 1 6 O
0.82097247 0.42140142 0.37728635 1 7 O
0.82231786 0.91866800 0.37549920 1 8 O
0.15868962 0.44597835 0.38536057 1 9 O
0.15395161 0.91707485 0.38030103 1 10 O
0.31513744 0.16982827 0.37617989 1 11 O
0.30819494 0.66261208 0.38354665 1 12 O
0.65196777 0.33790801 0.36770861 2 13 Zn
0.65143778 0.83840889 0.36728581 2 14 Zn
0.98671699 0.33660588 0.36979234 2 15 Zn
0.99076927 0.83370242 0.36945120 2 16 Zn
0.32126733 0.33808602 0.36927021 2 17 Zn
0.31890298 0.83638992 0.36915424 2 18 Zn
0.48403218 0.08767940 0.36662142 2 19 Zn
0.49469526 0.58683703 0.36914945 2 20 Zn
0.15086286 0.08029940 0.36744411 2 21 Zn
0.13565395 0.57551511 0.35362640 2 22 Zn
0.81931618 0.08703340 0.36624113 2 23 Zn
0.81780720 0.58760679 0.36964929 2 24 Zn
0.65036721 0.33092486 0.32382709 1 25 O
0.65079598 0.82912280 0.32358978 1 26 O
0.98819163 0.33319489 0.32594429 1 27 O
0.98647299 0.82763019 0.32565903 1 28 O
0.31693589 0.33248985 0.32533589 1 29 O
0.31674270 0.82929355 0.32545163 1 30 O
0.48409688 0.08047972 0.32282530 1 31 O
0.48299874 0.58214850 0.32492012 1 32 O
0.15074712 0.07967823 0.32337302 1 33 O
0.15159644 0.58132847 0.31583578 1 34 O
0.81848166 0.08113486 0.32261361 1 35 O
0.82167622 0.58384334 0.32557337 1 36 O
0.81878769 0.41343904 0.31126377 2 37 Zn
0.81859414 0.91254449 0.31031489 2 38 Zn
0.15168502 0.40295090 0.30793280 2 39 Zn
0.15119531 0.91253767 0.30997561 2 40 Zn
0.48414878 0.41366401 0.31000448 2 41 Zn
0.48367818 0.91264290 0.30990566 2 42 Zn
0.65087169 0.16367795 0.30917387 2 43 Zn
0.65140873 0.66200050 0.30962695 2 44 Zn
0.31734293 0.16407655 0.30954380 2 45 Zn
0.32880681 0.67073898 0.30764360 2 46 Zn
0.98503594 0.16559344 0.30956424 2 47 Zn
0.97386313 0.67091898 0.30732536 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16943196 0.59406863 0.40067509 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 31
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -5.7669 D
Electric field for dipole correction = 0.000000 -0.000000 0.001594 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.0691 -117980.0709 -117980.1581 0.0467 -4.8965
Dipole moment in unit cell = -0.0000 0.0000 -4.4856 D
Electric field for dipole correction = 0.000000 -0.000000 0.001240 Ry/Bohr/e
siesta: 2 -117981.1971 -117979.9740 -117980.0594 0.1606 -4.9178
Dipole moment in unit cell = -0.0000 0.0000 -5.7315 D
Electric field for dipole correction = 0.000000 -0.000000 0.001584 Ry/Bohr/e
siesta: 3 -117980.0596 -117980.0699 -117980.1352 0.0430 -4.9096
Dipole moment in unit cell = -0.0000 0.0000 -5.7438 D
Electric field for dipole correction = 0.000000 -0.000000 0.001588 Ry/Bohr/e
siesta: 4 -117980.0581 -117980.0688 -117980.1552 0.0414 -4.9112
Dipole moment in unit cell = -0.0000 0.0000 -5.9196 D
Electric field for dipole correction = 0.000000 -0.000000 0.001636 Ry/Bohr/e
siesta: 5 -117980.0548 -117980.0631 -117980.1497 0.0382 -4.9057
Dipole moment in unit cell = -0.0000 0.0000 -5.9378 D
Electric field for dipole correction = 0.000000 -0.000000 0.001641 Ry/Bohr/e
siesta: 6 -117980.0539 -117980.0617 -117980.1476 0.0370 -4.9062
Dipole moment in unit cell = -0.0000 0.0000 -6.0236 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 7 -117980.0506 -117980.0495 -117980.1354 0.0256 -4.9157
Dipole moment in unit cell = -0.0000 0.0000 -6.0177 D
Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e
siesta: 8 -117980.0503 -117980.0494 -117980.1356 0.0181 -4.9167
Dipole moment in unit cell = -0.0000 0.0000 -6.0433 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 9 -117980.0505 -117980.0423 -117980.1285 0.0089 -4.9249
Dipole moment in unit cell = -0.0000 0.0000 -6.0462 D
Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e
siesta: 10 -117980.0501 -117980.0415 -117980.1277 0.0089 -4.9244
Dipole moment in unit cell = -0.0000 0.0000 -5.9717 D
Electric field for dipole correction = 0.000000 -0.000000 0.001651 Ry/Bohr/e
siesta: 11 -117980.0489 -117980.0419 -117980.1280 0.0113 -4.9283
Dipole moment in unit cell = -0.0000 0.0000 -5.9123 D
Electric field for dipole correction = 0.000000 -0.000000 0.001634 Ry/Bohr/e
siesta: 12 -117980.0487 -117980.0419 -117980.1286 0.0090 -4.9298
Dipole moment in unit cell = -0.0000 0.0000 -5.9093 D
Electric field for dipole correction = 0.000000 -0.000000 0.001633 Ry/Bohr/e
siesta: 13 -117980.0485 -117980.0422 -117980.1293 0.0034 -4.9236
Dipole moment in unit cell = -0.0000 0.0000 -5.9103 D
Electric field for dipole correction = 0.000000 -0.000000 0.001634 Ry/Bohr/e
siesta: 14 -117980.0488 -117980.0422 -117980.1285 0.0043 -4.9219
Dipole moment in unit cell = -0.0000 0.0000 -5.9164 D
Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e
siesta: 15 -117980.0485 -117980.0426 -117980.1288 0.0042 -4.9179
Dipole moment in unit cell = -0.0000 0.0000 -5.9129 D
Electric field for dipole correction = 0.000000 -0.000000 0.001634 Ry/Bohr/e
siesta: 16 -117980.0484 -117980.0429 -117980.1288 0.0032 -4.9181
Dipole moment in unit cell = -0.0000 0.0000 -5.9091 D
Electric field for dipole correction = 0.000000 -0.000000 0.001633 Ry/Bohr/e
siesta: 17 -117980.0484 -117980.0437 -117980.1297 0.0030 -4.9169
Dipole moment in unit cell = -0.0000 0.0000 -5.9155 D
Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e
siesta: 18 -117980.0485 -117980.0438 -117980.1297 0.0014 -4.9161
Dipole moment in unit cell = -0.0000 0.0000 -5.9157 D
Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e
siesta: 19 -117980.0485 -117980.0438 -117980.1296 0.0015 -4.9163
Dipole moment in unit cell = -0.0000 0.0000 -5.9150 D
Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e
siesta: 20 -117980.0483 -117980.0451 -117980.1309 0.0013 -4.9166
Dipole moment in unit cell = -0.0000 0.0000 -5.9157 D
Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e
siesta: 21 -117980.0483 -117980.0452 -117980.1312 0.0009 -4.9166
Dipole moment in unit cell = -0.0000 0.0000 -5.9132 D
Electric field for dipole correction = 0.000000 -0.000000 0.001634 Ry/Bohr/e
siesta: 22 -117980.0483 -117980.0458 -117980.1318 0.0008 -4.9171
Dipole moment in unit cell = -0.0000 0.0000 -5.9140 D
Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e
siesta: 23 -117980.0484 -117980.0459 -117980.1320 0.0007 -4.9171
Dipole moment in unit cell = -0.0000 0.0000 -5.9195 D
Electric field for dipole correction = 0.000000 -0.000000 0.001636 Ry/Bohr/e
siesta: 24 -117980.0482 -117980.0464 -117980.1324 0.0005 -4.9173
Dipole moment in unit cell = -0.0000 0.0000 -5.9203 D
Electric field for dipole correction = 0.000000 -0.000000 0.001636 Ry/Bohr/e
siesta: E_KS(eV) = -117980.0465
siesta: Atomic forces (eV/Ang):
1 -0.128481 0.004278 -0.003714
2 -0.030294 -0.121198 -0.003669
3 0.050700 0.064464 0.040256
4 -0.231537 0.023726 -0.192699
5 -0.047623 -0.031005 0.054173
6 -0.034085 -0.000823 0.045182
7 0.028533 -0.050644 0.169739
8 -0.030899 -0.036752 0.105884
9 0.007479 0.180709 -0.153378
10 -0.019666 -0.017277 -0.002223
11 0.010633 0.155445 0.045214
12 0.014005 -0.148964 0.105925
13 -0.055640 0.067550 -0.007687
14 0.040834 -0.053503 0.012030
15 -0.102319 0.102562 0.014899
16 0.059244 0.098673 0.021539
17 0.026043 -0.021197 0.084383
18 -0.093905 0.188121 0.032826
19 -0.017252 -0.027708 -0.025639
20 -0.146734 0.109559 0.054150
21 0.046572 -0.236558 0.035331
22 -0.170793 0.044772 -0.281548
23 -0.027687 -0.020411 -0.086775
24 0.048594 0.160775 0.006572
25 0.051809 -0.001134 -0.063413
26 -0.012621 -0.038747 -0.014366
27 0.031088 0.051560 -0.116327
28 0.019497 0.027658 -0.002899
29 -0.059795 0.031895 -0.029339
30 0.028243 -0.091781 -0.001543
31 -0.007078 0.027589 -0.015545
32 0.074452 0.019015 0.050886
33 -0.001561 0.048594 -0.021575
34 0.029993 0.080414 -0.435347
35 0.002818 0.038500 -0.033583
36 -0.012089 -0.023714 -0.018748
37 -0.003562 0.040527 -0.057080
38 0.002424 -0.011758 0.063657
39 0.027396 -0.053764 -0.040912
40 -0.031712 -0.023118 -0.016809
41 -0.070718 -0.044395 0.017434
42 0.036795 0.006511 -0.000989
43 0.012434 0.015625 -0.029328
44 0.032043 0.036645 -0.048397
45 0.017116 0.019938 -0.003976
46 -0.064591 0.011158 -0.077429
47 -0.015438 0.018672 -0.025466
48 0.005488 0.009026 -0.079659
49 0.071606 0.055745 0.803309
50 0.074198 -0.114090 0.539742
51 0.008042 -0.141853 -0.215145
52 -0.001132 -0.111312 0.536387
53 -0.070423 0.049648 0.539585
54 -0.068482 -0.098783 0.439549
55 -0.014158 0.010703 0.491885
56 0.011168 -0.072706 0.773175
57 0.045061 0.093233 0.605436
58 -0.107035 0.091197 -0.002055
59 -0.040850 0.079178 0.655712
60 0.105226 0.088707 0.164495
61 -0.039581 0.041352 0.148676
62 -0.087941 -0.082490 -0.005513
63 0.032050 0.059733 0.123964
64 0.068703 -0.017578 -0.018279
65 0.016657 0.054432 0.111840
66 0.026859 0.010013 0.183707
67 0.069014 -0.103042 -0.141077
68 0.020534 0.054732 -0.151801
69 -0.112042 -0.074346 -0.118230
70 -0.035667 0.087160 -0.153009
71 0.048528 -0.071899 0.010707
72 0.018961 0.015011 -0.014057
73 0.009039 -0.002665 -0.056069
74 0.011760 0.018376 -0.030749
75 -0.005964 -0.004405 -0.051369
76 -0.007351 0.011314 -0.018696
77 0.000789 -0.006013 -0.041812
78 0.000403 0.010936 0.028469
79 -0.004526 0.018073 0.005672
80 -0.008494 -0.012232 0.014476
81 0.011213 0.014469 -0.007697
82 0.010929 -0.014494 0.012813
83 -0.003496 0.012953 -0.008683
84 -0.001189 -0.009834 0.012672
85 -0.004714 0.034400 0.100807
86 -0.015820 0.041901 0.072296
87 0.002337 0.036780 0.108093
88 0.010970 0.042146 0.080294
89 0.000337 0.032868 0.114624
90 0.001858 0.035552 0.098313
91 -0.002190 -0.036811 -0.108057
92 -0.000922 -0.009908 -0.109452
93 -0.003915 -0.024291 -0.096246
94 -0.002493 -0.009325 -0.101834
95 0.005204 -0.026622 -0.105796
96 0.002939 -0.003450 -0.101248
97 -0.001127 0.023321 0.152942
98 -0.001996 0.019800 0.161607
99 0.001355 0.023545 0.152664
100 0.003779 0.020627 0.160591
101 0.000326 0.021718 0.150302
102 -0.000112 0.020685 0.156655
103 0.003420 -0.015178 0.013133
104 0.003183 -0.020831 0.013859
105 -0.002912 -0.014964 0.012163
106 -0.001959 -0.020306 0.011593
107 -0.000035 -0.011815 0.017804
108 0.000032 -0.018901 0.016450
109 0.001170 -0.169847 -0.167194
110 0.002383 -0.170690 -0.170999
111 -0.000248 -0.168866 -0.168123
112 -0.000526 -0.169085 -0.173545
113 -0.002072 -0.168159 -0.168151
114 -0.002862 -0.171011 -0.170439
115 -0.002407 0.067521 -0.202575
116 -0.002189 0.072191 -0.203742
117 -0.000151 0.067643 -0.200479
118 -0.000707 0.069515 -0.203474
119 0.002227 0.065043 -0.203726
120 0.000984 0.071995 -0.203555
121 -0.000551 0.067382 -0.342468
122 -0.000828 0.066394 -0.339001
123 0.000394 0.068252 -0.337012
124 0.000848 0.067363 -0.335726
125 0.000043 0.067116 -0.349880
126 0.000256 0.064832 -0.350026
127 -0.000054 -0.029978 -0.205330
128 -0.000131 -0.030607 -0.207613
129 0.000064 -0.030834 -0.210289
130 0.000076 -0.031058 -0.209814
131 0.000001 -0.028725 -0.197001
132 -0.000018 -0.028934 -0.196041
133 -0.050197 -0.262667 -0.395500
----------------------------------------
Tot -0.716394 0.064458 -0.702100
----------------------------------------
Max 0.803309
Res 0.131496 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.435347 constrained
Stress-tensor-Voigt (kbar): -17.00 -16.71 -6.71 0.22 -0.17 0.36
(Free)E + p*V (eV/cell) -117935.5533
Target enthalpy (eV/cell) -117980.1325
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.852 -0.030 1.637 1.914 1.664 -0.076 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.747 1.849 -0.028 1.641 1.900 1.647 -0.077 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
3 6.747 1.848 -0.027 1.654 1.911 1.624 -0.074 -0.139 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.721 1.823 -0.021 1.753 1.660 1.739 -0.087 -0.076 -0.098
0.007 0.005 0.003 0.007 0.006
5 6.734 1.849 -0.026 1.641 1.901 1.626 -0.076 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.760 1.854 -0.031 1.631 1.911 1.658 -0.077 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.772 1.842 -0.028 1.642 1.929 1.659 -0.076 -0.146 -0.079
0.006 0.006 0.003 0.006 0.007
8 6.744 1.846 -0.026 1.645 1.900 1.642 -0.078 -0.137 -0.075
0.006 0.006 0.003 0.006 0.006
9 6.710 1.822 -0.018 1.709 1.659 1.767 -0.096 -0.076 -0.083
0.004 0.007 0.003 0.004 0.008
10 6.768 1.854 -0.031 1.673 1.913 1.630 -0.081 -0.145 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.742 1.847 -0.027 1.653 1.904 1.626 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.728 1.813 -0.016 1.740 1.678 1.741 -0.083 -0.080 -0.092
0.007 0.004 0.003 0.007 0.005
25 6.794 1.860 -0.041 1.749 1.752 1.745 -0.100 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
26 6.791 1.860 -0.040 1.745 1.753 1.744 -0.099 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.783 1.861 -0.040 1.762 1.728 1.738 -0.102 -0.102 -0.095
0.006 0.007 0.006 0.007 0.006
28 6.784 1.861 -0.040 1.748 1.730 1.753 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.783 1.860 -0.039 1.760 1.728 1.739 -0.101 -0.102 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.789 1.860 -0.040 1.751 1.736 1.751 -0.098 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.798 1.860 -0.041 1.751 1.754 1.746 -0.099 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.785 1.861 -0.040 1.744 1.739 1.748 -0.098 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.791 1.860 -0.040 1.746 1.753 1.741 -0.097 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.814 1.875 -0.050 1.794 1.673 1.790 -0.113 -0.080 -0.112
0.007 0.009 0.007 0.008 0.007
35 6.800 1.860 -0.042 1.752 1.757 1.747 -0.100 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.779 1.861 -0.039 1.747 1.729 1.747 -0.098 -0.102 -0.098
0.006 0.007 0.006 0.007 0.006
49 6.806 1.855 -0.040 1.757 1.750 1.757 -0.100 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.813 1.855 -0.041 1.765 1.750 1.759 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.832 1.856 -0.045 1.777 1.757 1.770 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.815 1.855 -0.041 1.763 1.750 1.764 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.816 1.855 -0.041 1.767 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.757 1.755 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.856 -0.041 1.757 1.753 1.760 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.008 0.007
58 6.830 1.856 -0.044 1.769 1.759 1.773 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.810 1.856 -0.041 1.756 1.756 1.758 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.827 1.856 -0.043 1.766 1.760 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.142 0.331 0.240 1.961 1.976 1.964 1.977 1.952 0.010
0.008 0.010 0.008 0.010 0.230 0.234 0.231
14 11.141 0.327 0.246 1.960 1.974 1.963 1.974 1.949 0.010
0.009 0.011 0.009 0.010 0.228 0.238 0.233
15 11.175 0.377 0.221 1.965 1.977 1.970 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.210
16 11.167 0.366 0.225 1.958 1.980 1.969 1.975 1.969 0.008
0.007 0.009 0.008 0.009 0.210 0.234 0.239
17 11.173 0.376 0.220 1.966 1.976 1.969 1.981 1.962 0.009
0.009 0.009 0.006 0.008 0.233 0.234 0.213
18 11.158 0.352 0.230 1.959 1.979 1.970 1.974 1.967 0.008
0.007 0.009 0.008 0.009 0.213 0.235 0.236
19 11.133 0.323 0.247 1.951 1.974 1.963 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.229
20 11.173 0.371 0.222 1.970 1.977 1.972 1.977 1.961 0.008
0.007 0.009 0.007 0.008 0.226 0.235 0.220
21 11.140 0.329 0.243 1.943 1.974 1.964 1.976 1.966 0.010
0.009 0.011 0.008 0.011 0.233 0.236 0.226
22 11.185 0.357 0.312 1.982 1.976 1.938 1.974 1.983 0.005
0.010 0.007 0.009 0.005 0.218 0.202 0.207
23 11.131 0.321 0.247 1.950 1.974 1.963 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.229
24 11.185 0.382 0.222 1.970 1.980 1.972 1.979 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.236 0.216
37 11.212 0.416 0.196 1.975 1.980 1.975 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
38 11.192 0.381 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.224 0.229
39 11.184 0.324 0.254 1.978 1.978 1.971 1.977 1.974 0.005
0.004 0.006 0.006 0.006 0.225 0.237 0.239
40 11.199 0.389 0.210 1.974 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.229
41 11.198 0.391 0.207 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
42 11.191 0.374 0.217 1.975 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.235 0.225 0.231
43 11.184 0.374 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.222 0.233
44 11.215 0.407 0.202 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.225 0.236
45 11.200 0.392 0.208 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
46 11.183 0.346 0.236 1.975 1.978 1.973 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.230 0.229
47 11.199 0.390 0.209 1.973 1.979 1.974 1.978 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.223 0.236
48 11.186 0.328 0.250 1.976 1.977 1.972 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.237 0.230
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.176 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.171 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.146 0.310 0.245 1.976 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.220 0.230
67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.229
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.231
69 11.179 0.345 0.230 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.322 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.030 0.620 0.030 0.226 0.196 0.229 0.097 0.090 0.096
0.104 0.076 0.078 0.080 0.108
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1326 MB
siesta: ==============================
Begin CG move = 31
==============================
outcoor: Atomic coordinates (fractional):
0.49044144 0.41955036 0.37916208 1 1 O
0.48487802 0.92183290 0.37691858 1 2 O
0.98597351 0.16896204 0.37667394 1 3 O
1.01451005 0.65629789 0.38372363 1 4 O
0.65369364 0.16862392 0.37553063 1 5 O
0.65694495 0.67430045 0.38015224 1 6 O
0.81942234 0.42097319 0.37779531 1 7 O
0.82229371 0.92015167 0.37567456 1 8 O
0.15489060 0.44701166 0.38356984 1 9 O
0.15674482 0.91477951 0.38033092 1 10 O
0.31539988 0.16869074 0.37609367 1 11 O
0.30732815 0.66263919 0.38383662 1 12 O
0.65324445 0.33650763 0.36750516 2 13 Zn
0.65167927 0.83898102 0.36727129 2 14 Zn
0.98547696 0.33521842 0.36930103 2 15 Zn
0.99078572 0.83444414 0.36959924 2 16 Zn
0.32135113 0.33794886 0.36968521 2 17 Zn
0.32057291 0.83192086 0.36911272 2 18 Zn
0.48493104 0.08774714 0.36663792 2 19 Zn
0.49448188 0.58641715 0.36916244 2 20 Zn
0.15016484 0.07900590 0.36711139 2 21 Zn
0.13336745 0.57579212 0.35208768 2 22 Zn
0.81965685 0.08705586 0.36613936 2 23 Zn
0.81683851 0.58631069 0.36929838 2 24 Zn
0.65039333 0.33138627 0.32383798 1 25 O
0.65096065 0.82912250 0.32376801 1 26 O
0.98846375 0.33346241 0.32592499 1 27 O
0.98695930 0.82867146 0.32604777 1 28 O
0.31674017 0.33267932 0.32570533 1 29 O
0.31681186 0.83117097 0.32551529 1 30 O
0.48421261 0.08066534 0.32297395 1 31 O
0.48282559 0.58269469 0.32491968 1 32 O
0.15028411 0.08003419 0.32354987 1 33 O
0.15135819 0.58219449 0.31452062 1 34 O
0.81881396 0.08134796 0.32278446 1 35 O
0.82282276 0.58513489 0.32560203 1 36 O
0.81878741 0.41350022 0.31107510 2 37 Zn
0.81845589 0.91276999 0.31059512 2 38 Zn
0.15207582 0.40220476 0.30769188 2 39 Zn
0.15129863 0.91300556 0.31010301 2 40 Zn
0.48411313 0.41393346 0.31004252 2 41 Zn
0.48393488 0.91296333 0.30999593 2 42 Zn
0.65095766 0.16338046 0.30926896 2 43 Zn
0.65141636 0.66223850 0.30958078 2 44 Zn
0.31732117 0.16426174 0.30955533 2 45 Zn
0.32980486 0.67205375 0.30771572 2 46 Zn
0.98497276 0.16599769 0.30952282 2 47 Zn
0.97347854 0.67305620 0.30717818 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16659792 0.59156249 0.40061647 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 32
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -5.2070 D
Electric field for dipole correction = 0.000000 -0.000000 0.001439 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.0719 -117980.0555 -117980.1415 0.0671 -4.8932
Dipole moment in unit cell = -0.0000 0.0000 -15.7405 D
Electric field for dipole correction = 0.000000 -0.000000 0.004351 Ry/Bohr/e
siesta: 2 -117984.8425 -117979.4060 -117979.4952 1.7470 -3.3512
Dipole moment in unit cell = -0.0000 0.0000 -5.6383 D
Electric field for dipole correction = 0.000000 -0.000000 0.001558 Ry/Bohr/e
siesta: 3 -117980.0562 -117980.0485 -117980.1009 0.0576 -4.8632
Dipole moment in unit cell = -0.0000 0.0000 -5.7506 D
Electric field for dipole correction = 0.000000 -0.000000 0.001589 Ry/Bohr/e
siesta: 4 -117980.0534 -117980.0457 -117980.1276 0.0536 -4.8561
Dipole moment in unit cell = -0.0000 0.0000 -5.9076 D
Electric field for dipole correction = 0.000000 -0.000000 0.001633 Ry/Bohr/e
siesta: 5 -117980.0445 -117980.0398 -117980.1206 0.0440 -4.8526
Dipole moment in unit cell = -0.0000 0.0000 -5.8411 D
Electric field for dipole correction = 0.000000 -0.000000 0.001614 Ry/Bohr/e
siesta: 6 -117980.0253 -117980.0301 -117980.1100 0.0362 -4.8873
Dipole moment in unit cell = -0.0000 0.0000 -5.8322 D
Electric field for dipole correction = 0.000000 -0.000000 0.001612 Ry/Bohr/e
siesta: 7 -117980.0236 -117980.0289 -117980.1124 0.0310 -4.8910
Dipole moment in unit cell = -0.0000 0.0000 -6.0332 D
Electric field for dipole correction = 0.000000 -0.000000 0.001668 Ry/Bohr/e
siesta: 8 -117980.0172 -117980.0076 -117980.0915 0.0179 -4.9025
Dipole moment in unit cell = -0.0000 0.0000 -6.0466 D
Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e
siesta: 9 -117980.0176 -117979.9984 -117980.0827 0.0272 -4.9123
Dipole moment in unit cell = -0.0000 0.0000 -6.0295 D
Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e
siesta: 10 -117980.0175 -117979.9947 -117980.0802 0.0173 -4.9182
Dipole moment in unit cell = -0.0000 0.0000 -6.0284 D
Electric field for dipole correction = 0.000000 -0.000000 0.001666 Ry/Bohr/e
siesta: 11 -117980.0185 -117979.9900 -117980.0741 0.0171 -4.9223
Dipole moment in unit cell = -0.0000 0.0000 -5.9191 D
Electric field for dipole correction = 0.000000 -0.000000 0.001636 Ry/Bohr/e
siesta: 12 -117980.0157 -117979.9908 -117980.0751 0.0132 -4.9265
Dipole moment in unit cell = -0.0000 0.0000 -5.8341 D
Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e
siesta: 13 -117980.0151 -117979.9918 -117980.0773 0.0142 -4.9262
Dipole moment in unit cell = -0.0000 0.0000 -5.8753 D
Electric field for dipole correction = 0.000000 -0.000000 0.001624 Ry/Bohr/e
siesta: 14 -117980.0150 -117979.9934 -117980.0792 0.0080 -4.9049
Dipole moment in unit cell = -0.0000 0.0000 -5.8474 D
Electric field for dipole correction = 0.000000 -0.000000 0.001616 Ry/Bohr/e
siesta: 15 -117980.0147 -117979.9940 -117980.0778 0.0060 -4.9072
Dipole moment in unit cell = -0.0000 0.0000 -5.8152 D
Electric field for dipole correction = 0.000000 -0.000000 0.001607 Ry/Bohr/e
siesta: 16 -117980.0141 -117979.9961 -117980.0803 0.0044 -4.9069
Dipole moment in unit cell = -0.0000 0.0000 -5.8224 D
Electric field for dipole correction = 0.000000 -0.000000 0.001609 Ry/Bohr/e
siesta: 17 -117980.0143 -117979.9971 -117980.0816 0.0051 -4.9043
Dipole moment in unit cell = -0.0000 0.0000 -5.8211 D
Electric field for dipole correction = 0.000000 -0.000000 0.001609 Ry/Bohr/e
siesta: 18 -117980.0139 -117979.9994 -117980.0836 0.0032 -4.9036
Dipole moment in unit cell = -0.0000 0.0000 -5.8490 D
Electric field for dipole correction = 0.000000 -0.000000 0.001617 Ry/Bohr/e
siesta: 19 -117980.0140 -117980.0011 -117980.0854 0.0029 -4.9015
Dipole moment in unit cell = -0.0000 0.0000 -5.8459 D
Electric field for dipole correction = 0.000000 -0.000000 0.001616 Ry/Bohr/e
siesta: 20 -117980.0140 -117980.0018 -117980.0857 0.0022 -4.9021
Dipole moment in unit cell = -0.0000 0.0000 -5.8344 D
Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e
siesta: 21 -117980.0138 -117980.0031 -117980.0871 0.0030 -4.9038
Dipole moment in unit cell = -0.0000 0.0000 -5.8271 D
Electric field for dipole correction = 0.000000 -0.000000 0.001611 Ry/Bohr/e
siesta: 22 -117980.0137 -117980.0036 -117980.0878 0.0029 -4.9050
Dipole moment in unit cell = -0.0000 0.0000 -5.8272 D
Electric field for dipole correction = 0.000000 -0.000000 0.001611 Ry/Bohr/e
siesta: 23 -117980.0136 -117980.0048 -117980.0891 0.0017 -4.9055
Dipole moment in unit cell = -0.0000 0.0000 -5.8275 D
Electric field for dipole correction = 0.000000 -0.000000 0.001611 Ry/Bohr/e
siesta: 24 -117980.0135 -117980.0053 -117980.0897 0.0014 -4.9059
Dipole moment in unit cell = -0.0000 0.0000 -5.8335 D
Electric field for dipole correction = 0.000000 -0.000000 0.001612 Ry/Bohr/e
siesta: 25 -117980.0134 -117980.0064 -117980.0908 0.0008 -4.9062
Dipole moment in unit cell = -0.0000 0.0000 -5.8325 D
Electric field for dipole correction = 0.000000 -0.000000 0.001612 Ry/Bohr/e
siesta: 26 -117980.0135 -117980.0069 -117980.0912 0.0008 -4.9064
Dipole moment in unit cell = -0.0000 0.0000 -5.8346 D
Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e
siesta: 27 -117980.0134 -117980.0075 -117980.0919 0.0010 -4.9063
Dipole moment in unit cell = -0.0000 0.0000 -5.8348 D
Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e
siesta: 28 -117980.0135 -117980.0099 -117980.0943 0.0004 -4.9063
Dipole moment in unit cell = -0.0000 0.0000 -5.8353 D
Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e
siesta: E_KS(eV) = -117980.0100
siesta: Atomic forces (eV/Ang):
1 -0.507436 0.269099 0.016622
2 0.034544 -0.289654 -0.012080
3 0.305860 -0.059377 0.080073
4 0.284333 -0.051794 0.093813
5 -0.186257 0.095769 0.146499
6 -0.157765 0.063257 -0.043254
7 0.276040 -0.183985 0.122814
8 -0.016217 -0.276052 0.099782
9 0.132069 0.026854 0.084430
10 -0.156407 0.122906 -0.068884
11 -0.084282 0.243856 0.060559
12 -0.178641 -0.548366 0.288430
13 -0.045830 0.154630 0.035298
14 0.031531 -0.192853 0.111561
15 -0.201380 0.354560 0.183927
16 0.081447 0.142643 0.055695
17 0.089779 -0.025276 -0.056933
18 -0.148281 0.186024 0.062715
19 -0.200419 -0.039879 -0.018990
20 -0.059042 0.076052 0.122032
21 0.162575 -0.151979 0.247903
22 -0.384677 0.116303 0.646374
23 -0.002551 -0.055693 -0.110045
24 0.141588 0.369654 0.118418
25 0.102037 -0.043178 -0.134975
26 -0.033762 -0.038782 -0.072139
27 -0.023219 0.092839 -0.196718
28 -0.008446 -0.011437 -0.137991
29 -0.052690 0.050081 -0.147246
30 0.059237 -0.309801 -0.028424
31 -0.028837 0.050434 -0.081616
32 0.105637 0.006239 0.088540
33 0.027972 0.068663 -0.115398
34 0.119782 0.070233 -0.473193
35 -0.012885 0.051494 -0.132254
36 -0.059096 -0.151602 -0.114578
37 -0.004803 0.110538 -0.005846
38 0.042225 -0.034525 0.068961
39 0.057792 0.064500 0.060727
40 -0.079528 -0.053745 -0.044622
41 -0.123385 -0.082240 0.053967
42 0.060688 -0.004479 -0.027515
43 0.002201 0.080977 -0.085280
44 0.064267 -0.001470 -0.029195
45 0.034510 0.041520 0.046188
46 -0.182036 -0.097455 -0.177186
47 -0.031995 0.021659 -0.027792
48 0.008955 -0.174815 -0.033006
49 0.074254 0.057208 0.794571
50 0.075865 -0.117610 0.614201
51 0.005424 -0.188160 -0.337109
52 -0.004208 -0.101690 0.586204
53 -0.071201 0.046965 0.562532
54 -0.063241 -0.095229 0.476320
55 -0.010367 0.012042 0.521461
56 0.015518 -0.075088 0.786353
57 0.048951 0.102614 0.618950
58 -0.145798 0.121758 -0.083342
59 -0.048455 0.082205 0.687007
60 0.144074 0.116374 0.154854
61 -0.048367 0.027918 0.147186
62 -0.079908 -0.070786 -0.015124
63 0.041241 0.054319 0.120053
64 0.047900 -0.011039 -0.020571
65 0.016183 0.043186 0.100271
66 0.040421 0.026669 0.226977
67 0.076910 -0.097485 -0.159063
68 0.020411 0.042267 -0.151533
69 -0.106459 -0.074621 -0.139949
70 -0.040733 0.095367 -0.162870
71 0.035792 -0.082784 0.005981
72 0.024123 0.026646 -0.015308
73 0.010678 -0.000193 -0.054989
74 0.011359 0.015236 -0.025888
75 -0.007513 -0.002491 -0.048805
76 -0.004436 0.008778 -0.020153
77 0.000576 -0.003174 -0.036855
78 -0.002020 0.007509 0.031896
79 -0.004755 0.016915 0.009432
80 -0.009056 -0.008933 0.010664
81 0.009833 0.014595 -0.001045
82 0.011736 -0.013449 0.010048
83 -0.001900 0.013847 -0.004350
84 -0.001443 -0.010978 0.012838
85 -0.005642 0.032743 0.097925
86 -0.015136 0.044452 0.072019
87 0.003080 0.036198 0.105322
88 0.012144 0.044032 0.083503
89 0.000583 0.031889 0.114344
90 0.000021 0.036718 0.096714
91 -0.001258 -0.035579 -0.110168
92 -0.000437 -0.012821 -0.109469
93 -0.004893 -0.023634 -0.099468
94 -0.001812 -0.010473 -0.100854
95 0.005303 -0.024493 -0.106741
96 0.001807 -0.005226 -0.100958
97 -0.001296 0.023559 0.153637
98 -0.002199 0.019454 0.161347
99 0.001506 0.024040 0.153629
100 0.003598 0.020201 0.160765
101 0.000328 0.022035 0.150919
102 0.000287 0.020535 0.156647
103 0.003624 -0.015452 0.013910
104 0.003101 -0.020436 0.013713
105 -0.002919 -0.015429 0.012348
106 -0.001740 -0.019881 0.011358
107 -0.000260 -0.012233 0.018651
108 -0.000115 -0.018306 0.016087
109 0.001156 -0.170293 -0.167504
110 0.002321 -0.170505 -0.170890
111 -0.000122 -0.169374 -0.168603
112 -0.000342 -0.168629 -0.173696
113 -0.002182 -0.168627 -0.168374
114 -0.002982 -0.170660 -0.170726
115 -0.002413 0.067477 -0.203007
116 -0.002106 0.072246 -0.203651
117 -0.000365 0.067610 -0.200707
118 -0.000776 0.069459 -0.203434
119 0.002434 0.065035 -0.203983
120 0.000978 0.071956 -0.203315
121 -0.000546 0.067385 -0.342426
122 -0.000821 0.066401 -0.339040
123 0.000437 0.068323 -0.336896
124 0.000861 0.067336 -0.335745
125 0.000004 0.067213 -0.349808
126 0.000215 0.064818 -0.350055
127 -0.000055 -0.030013 -0.205356
128 -0.000133 -0.030617 -0.207647
129 0.000065 -0.030857 -0.210304
130 0.000091 -0.031061 -0.209857
131 0.000001 -0.028737 -0.197020
132 -0.000028 -0.028938 -0.196076
133 -0.211336 0.092022 -1.357918
----------------------------------------
Tot -0.901379 -0.118086 -0.189851
----------------------------------------
Max 1.357918
Res 0.170796 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.357918 constrained
Stress-tensor-Voigt (kbar): -16.77 -16.62 -6.73 0.21 -0.20 0.40
(Free)E + p*V (eV/cell) -117935.8426
Target enthalpy (eV/cell) -117980.0944
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.850 -0.029 1.637 1.920 1.660 -0.077 -0.146 -0.078
0.006 0.006 0.004 0.006 0.006
2 6.745 1.849 -0.027 1.637 1.901 1.647 -0.076 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
3 6.749 1.848 -0.028 1.652 1.914 1.626 -0.073 -0.140 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.711 1.824 -0.020 1.753 1.656 1.725 -0.087 -0.075 -0.093
0.007 0.005 0.003 0.007 0.006
5 6.739 1.848 -0.026 1.640 1.910 1.625 -0.076 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.755 1.856 -0.031 1.624 1.909 1.660 -0.077 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.768 1.844 -0.028 1.637 1.925 1.662 -0.075 -0.146 -0.079
0.006 0.006 0.004 0.006 0.007
8 6.744 1.846 -0.026 1.642 1.903 1.642 -0.077 -0.137 -0.076
0.006 0.006 0.003 0.006 0.006
9 6.720 1.825 -0.021 1.720 1.661 1.769 -0.099 -0.076 -0.085
0.004 0.007 0.003 0.004 0.008
10 6.762 1.855 -0.031 1.672 1.909 1.627 -0.081 -0.144 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.738 1.848 -0.026 1.652 1.899 1.628 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.720 1.810 -0.014 1.734 1.675 1.738 -0.080 -0.079 -0.089
0.007 0.004 0.003 0.006 0.005
25 6.795 1.860 -0.041 1.750 1.753 1.744 -0.100 -0.107 -0.097
0.006 0.008 0.005 0.008 0.006
26 6.793 1.860 -0.040 1.746 1.754 1.745 -0.099 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.787 1.860 -0.040 1.765 1.730 1.741 -0.103 -0.102 -0.096
0.006 0.007 0.006 0.007 0.006
28 6.786 1.861 -0.040 1.750 1.729 1.754 -0.097 -0.102 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.779 1.860 -0.039 1.759 1.726 1.737 -0.101 -0.102 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.041 1.752 1.737 1.751 -0.098 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.799 1.860 -0.041 1.753 1.753 1.747 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.008 0.006
32 6.786 1.861 -0.040 1.745 1.739 1.748 -0.098 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.793 1.860 -0.040 1.750 1.751 1.745 -0.098 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
34 6.812 1.880 -0.052 1.793 1.667 1.789 -0.114 -0.078 -0.112
0.007 0.009 0.007 0.009 0.007
35 6.802 1.860 -0.042 1.752 1.758 1.749 -0.100 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.780 1.861 -0.039 1.748 1.730 1.748 -0.099 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.758 1.750 1.758 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.811 1.855 -0.041 1.764 1.750 1.758 -0.103 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.045 1.779 1.756 1.771 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.813 1.855 -0.041 1.767 1.748 1.760 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.815 1.855 -0.041 1.764 1.750 1.764 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.815 1.855 -0.041 1.767 1.749 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.758 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.754 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.856 -0.041 1.758 1.753 1.761 -0.101 -0.107 -0.102
0.007 0.007 0.006 0.008 0.007
58 6.831 1.857 -0.044 1.769 1.759 1.774 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.810 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.826 1.856 -0.043 1.765 1.761 1.770 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.136 0.319 0.247 1.959 1.975 1.963 1.976 1.950 0.010
0.009 0.011 0.009 0.010 0.230 0.236 0.232
14 11.145 0.331 0.244 1.960 1.974 1.964 1.974 1.950 0.010
0.009 0.011 0.009 0.010 0.228 0.237 0.234
15 11.170 0.371 0.223 1.965 1.977 1.970 1.982 1.962 0.009
0.008 0.009 0.006 0.008 0.237 0.234 0.210
16 11.168 0.369 0.224 1.959 1.981 1.969 1.975 1.967 0.009
0.006 0.009 0.008 0.009 0.211 0.233 0.238
17 11.175 0.385 0.215 1.966 1.977 1.969 1.982 1.962 0.009
0.008 0.009 0.006 0.009 0.232 0.232 0.214
18 11.154 0.346 0.232 1.958 1.978 1.969 1.974 1.967 0.009
0.008 0.009 0.008 0.009 0.215 0.236 0.236
19 11.126 0.317 0.250 1.950 1.974 1.962 1.973 1.954 0.011
0.009 0.011 0.010 0.011 0.231 0.235 0.229
20 11.182 0.381 0.218 1.970 1.978 1.973 1.978 1.962 0.008
0.007 0.009 0.007 0.008 0.228 0.235 0.220
21 11.143 0.335 0.239 1.945 1.974 1.964 1.976 1.967 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.226
22 11.182 0.358 0.310 1.983 1.976 1.938 1.974 1.984 0.005
0.010 0.007 0.009 0.005 0.218 0.199 0.206
23 11.123 0.306 0.256 1.948 1.973 1.962 1.972 1.955 0.011
0.009 0.011 0.010 0.011 0.232 0.237 0.230
24 11.179 0.372 0.225 1.969 1.978 1.971 1.979 1.960 0.008
0.007 0.009 0.006 0.008 0.231 0.237 0.218
37 11.216 0.422 0.193 1.975 1.980 1.975 1.979 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
38 11.195 0.384 0.212 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.235 0.224 0.230
39 11.184 0.320 0.257 1.978 1.978 1.970 1.977 1.974 0.005
0.004 0.006 0.006 0.006 0.225 0.238 0.239
40 11.198 0.387 0.211 1.975 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.229
41 11.200 0.395 0.205 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
42 11.191 0.372 0.218 1.975 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.235 0.225 0.230
43 11.186 0.376 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.233
44 11.217 0.408 0.201 1.977 1.979 1.975 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.236
45 11.204 0.397 0.206 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
46 11.185 0.346 0.237 1.975 1.978 1.973 1.979 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.232 0.229
47 11.198 0.388 0.210 1.973 1.978 1.974 1.978 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.224 0.236
48 11.185 0.319 0.257 1.976 1.977 1.971 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.234 0.238 0.230
61 11.169 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.176 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.171 0.333 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.143 0.308 0.246 1.976 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.219 0.230
67 11.178 0.342 0.232 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.229
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.180 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.347 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.043 0.655 0.028 0.223 0.202 0.229 0.095 0.081 0.098
0.100 0.070 0.078 0.079 0.105
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1331 MB
siesta: ==============================
Begin CG move = 32
==============================
outcoor: Atomic coordinates (fractional):
0.48830796 0.42066894 0.37931421 1 1 O
0.48533062 0.92158282 0.37707339 1 2 O
0.98669410 0.16914286 0.37670171 1 3 O
1.01703522 0.65761656 0.38452474 1 4 O
0.65297583 0.16936610 0.37567636 1 5 O
0.65671671 0.67442689 0.38007628 1 6 O
0.82037783 0.42123715 0.37748159 1 7 O
0.82230860 0.91923714 0.37556646 1 8 O
0.15723230 0.44637473 0.38467363 1 9 O
0.15502310 0.91619435 0.38031250 1 10 O
0.31523811 0.16939190 0.37614681 1 11 O
0.30786244 0.66262248 0.38365788 1 12 O
0.65245751 0.33737082 0.36763057 2 13 Zn
0.65153041 0.83862837 0.36728024 2 14 Zn
0.98624130 0.33607364 0.36960387 2 15 Zn
0.99077558 0.83398695 0.36950799 2 16 Zn
0.32129948 0.33803340 0.36942941 2 17 Zn
0.31954357 0.83467556 0.36913831 2 18 Zn
0.48437699 0.08770539 0.36662775 2 19 Zn
0.49461341 0.58667597 0.36915444 2 20 Zn
0.15059510 0.07980321 0.36731648 2 21 Zn
0.13477683 0.57562137 0.35303614 2 22 Zn
0.81944686 0.08704202 0.36620209 2 23 Zn
0.81743561 0.58710960 0.36951468 2 24 Zn
0.65037723 0.33110186 0.32383127 1 25 O
0.65085915 0.82912269 0.32365815 1 26 O
0.98829602 0.33329751 0.32593688 1 27 O
0.98665954 0.82802963 0.32580815 1 28 O
0.31686081 0.33256253 0.32547761 1 29 O
0.31676923 0.83001374 0.32547605 1 30 O
0.48414127 0.08055092 0.32288232 1 31 O
0.48293232 0.58235802 0.32491995 1 32 O
0.15056951 0.07981478 0.32344086 1 33 O
0.15150505 0.58166068 0.31533128 1 34 O
0.81860913 0.08121660 0.32267915 1 35 O
0.82211604 0.58433878 0.32558436 1 36 O
0.81878758 0.41346251 0.31119140 2 37 Zn
0.81854111 0.91263099 0.31042238 2 38 Zn
0.15183493 0.40266467 0.30784038 2 39 Zn
0.15123495 0.91271716 0.31002448 2 40 Zn
0.48413511 0.41376737 0.31001907 2 41 Zn
0.48377665 0.91276582 0.30994029 2 42 Zn
0.65090467 0.16356383 0.30921034 2 43 Zn
0.65141166 0.66209180 0.30960924 2 44 Zn
0.31733458 0.16414759 0.30954822 2 45 Zn
0.32918967 0.67124334 0.30767127 2 46 Zn
0.98501170 0.16574851 0.30954835 2 47 Zn
0.97371560 0.67173883 0.30726890 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16834481 0.59310726 0.40065260 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 33
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.0026 D
Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.0789 -117979.9983 -117980.0827 0.0697 -4.9349
Dipole moment in unit cell = -0.0000 0.0000 -8.3965 D
Electric field for dipole correction = 0.000000 -0.000000 0.002321 Ry/Bohr/e
siesta: 2 -117981.2390 -117979.9238 -117980.0123 1.4373 -4.2232
Dipole moment in unit cell = -0.0000 0.0000 -6.1252 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 3 -117980.0736 -117980.0011 -117980.0498 0.0686 -4.9173
Dipole moment in unit cell = -0.0000 0.0000 -6.1635 D
Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e
siesta: 4 -117980.0732 -117980.0033 -117980.0884 0.0665 -4.9082
Dipole moment in unit cell = -0.0000 0.0000 -6.0745 D
Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e
siesta: 5 -117980.0698 -117980.0085 -117980.0928 0.0611 -4.9118
Dipole moment in unit cell = -0.0000 0.0000 -5.8792 D
Electric field for dipole correction = 0.000000 -0.000000 0.001625 Ry/Bohr/e
siesta: 6 -117980.0664 -117980.0171 -117980.1018 0.0509 -4.9222
Dipole moment in unit cell = -0.0000 0.0000 -5.8748 D
Electric field for dipole correction = 0.000000 -0.000000 0.001624 Ry/Bohr/e
siesta: 7 -117980.0659 -117980.0233 -117980.1101 0.0436 -4.9140
Dipole moment in unit cell = -0.0000 0.0000 -5.7452 D
Electric field for dipole correction = 0.000000 -0.000000 0.001588 Ry/Bohr/e
siesta: 8 -117980.0687 -117980.0390 -117980.1248 0.0231 -4.9083
Dipole moment in unit cell = -0.0000 0.0000 -5.7265 D
Electric field for dipole correction = 0.000000 -0.000000 0.001583 Ry/Bohr/e
siesta: 9 -117980.0690 -117980.0415 -117980.1267 0.0189 -4.9083
Dipole moment in unit cell = -0.0000 0.0000 -5.7993 D
Electric field for dipole correction = 0.000000 -0.000000 0.001603 Ry/Bohr/e
siesta: 10 -117980.0685 -117980.0452 -117980.1304 0.0127 -4.9018
Dipole moment in unit cell = -0.0000 0.0000 -5.8233 D
Electric field for dipole correction = 0.000000 -0.000000 0.001610 Ry/Bohr/e
siesta: 11 -117980.0672 -117980.0478 -117980.1317 0.0106 -4.9020
Dipole moment in unit cell = -0.0000 0.0000 -5.8721 D
Electric field for dipole correction = 0.000000 -0.000000 0.001623 Ry/Bohr/e
siesta: 12 -117980.0652 -117980.0528 -117980.1369 0.0083 -4.9032
Dipole moment in unit cell = -0.0000 0.0000 -5.8831 D
Electric field for dipole correction = 0.000000 -0.000000 0.001626 Ry/Bohr/e
siesta: 13 -117980.0643 -117980.0546 -117980.1393 0.0059 -4.9061
Dipole moment in unit cell = -0.0000 0.0000 -5.9040 D
Electric field for dipole correction = 0.000000 -0.000000 0.001632 Ry/Bohr/e
siesta: 14 -117980.0640 -117980.0562 -117980.1413 0.0035 -4.9085
Dipole moment in unit cell = -0.0000 0.0000 -5.8994 D
Electric field for dipole correction = 0.000000 -0.000000 0.001631 Ry/Bohr/e
siesta: 15 -117980.0636 -117980.0574 -117980.1425 0.0024 -4.9116
Dipole moment in unit cell = -0.0000 0.0000 -5.8960 D
Electric field for dipole correction = 0.000000 -0.000000 0.001630 Ry/Bohr/e
siesta: 16 -117980.0634 -117980.0582 -117980.1433 0.0026 -4.9135
Dipole moment in unit cell = -0.0000 0.0000 -5.8897 D
Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e
siesta: 17 -117980.0633 -117980.0593 -117980.1447 0.0012 -4.9147
Dipole moment in unit cell = -0.0000 0.0000 -5.8896 D
Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e
siesta: 18 -117980.0633 -117980.0595 -117980.1449 0.0013 -4.9146
Dipole moment in unit cell = -0.0000 0.0000 -5.8919 D
Electric field for dipole correction = 0.000000 -0.000000 0.001629 Ry/Bohr/e
siesta: 19 -117980.0634 -117980.0602 -117980.1457 0.0017 -4.9134
Dipole moment in unit cell = -0.0000 0.0000 -5.8912 D
Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e
siesta: 20 -117980.0634 -117980.0602 -117980.1456 0.0010 -4.9138
Dipole moment in unit cell = -0.0000 0.0000 -5.8917 D
Electric field for dipole correction = 0.000000 -0.000000 0.001628 Ry/Bohr/e
siesta: 21 -117980.0634 -117980.0602 -117980.1456 0.0011 -4.9139
Dipole moment in unit cell = -0.0000 0.0000 -5.8950 D
Electric field for dipole correction = 0.000000 -0.000000 0.001629 Ry/Bohr/e
siesta: 22 -117980.0634 -117980.0611 -117980.1465 0.0009 -4.9133
Dipole moment in unit cell = -0.0000 0.0000 -5.8935 D
Electric field for dipole correction = 0.000000 -0.000000 0.001629 Ry/Bohr/e
siesta: 23 -117980.0633 -117980.0612 -117980.1466 0.0009 -4.9134
Dipole moment in unit cell = -0.0000 0.0000 -5.8862 D
Electric field for dipole correction = 0.000000 -0.000000 0.001627 Ry/Bohr/e
siesta: 24 -117980.0634 -117980.0620 -117980.1474 0.0007 -4.9128
Dipole moment in unit cell = -0.0000 0.0000 -5.8856 D
Electric field for dipole correction = 0.000000 -0.000000 0.001627 Ry/Bohr/e
siesta: 25 -117980.0634 -117980.0622 -117980.1476 0.0005 -4.9129
Dipole moment in unit cell = -0.0000 0.0000 -5.8856 D
Electric field for dipole correction = 0.000000 -0.000000 0.001627 Ry/Bohr/e
siesta: E_KS(eV) = -117980.0623
siesta: Atomic forces (eV/Ang):
1 -0.279570 0.103008 0.006892
2 -0.004160 -0.185268 -0.007065
3 0.145272 0.014811 0.052973
4 -0.040005 -0.020139 -0.070392
5 -0.097453 0.016916 0.088455
6 -0.080515 0.023915 0.010394
7 0.124751 -0.102491 0.156566
8 -0.025465 -0.123084 0.101881
9 0.043971 0.095583 -0.082996
10 -0.072737 0.035583 -0.029601
11 -0.025912 0.190266 0.050266
12 -0.067773 -0.299018 0.177239
13 -0.063630 0.111297 0.010370
14 0.036653 -0.105650 0.048389
15 -0.151799 0.209395 0.095248
16 0.064891 0.111415 0.036359
17 0.047883 -0.021056 0.035759
18 -0.129125 0.273027 0.047236
19 -0.086763 -0.028416 -0.022213
20 -0.110745 0.096583 0.085672
21 0.086673 -0.223888 0.117119
22 -0.254265 0.068856 0.189609
23 -0.019203 -0.032166 -0.097773
24 0.086726 0.257195 0.059297
25 0.070170 -0.018212 -0.090547
26 -0.020898 -0.038351 -0.035450
27 0.010846 0.067776 -0.144709
28 0.008797 0.012232 -0.051937
29 -0.057177 0.038598 -0.071120
30 0.039987 -0.179330 -0.012274
31 -0.016518 0.035272 -0.039956
32 0.086800 0.013337 0.064287
33 0.011277 0.055212 -0.055208
34 0.062728 0.075447 -0.425826
35 -0.003547 0.043046 -0.071289
36 -0.029709 -0.069850 -0.051569
37 -0.002204 0.068597 -0.031812
38 0.017880 -0.026047 0.077382
39 0.037084 -0.019260 -0.012636
40 -0.049609 -0.040226 -0.029287
41 -0.088128 -0.059436 0.032344
42 0.046737 0.000112 -0.013320
43 0.007728 0.040419 -0.052946
44 0.043362 0.019137 -0.040831
45 0.023132 0.027055 0.014969
46 -0.113656 -0.032920 -0.119487
47 -0.021853 0.011485 -0.025381
48 0.003099 -0.080988 -0.066864
49 0.072890 0.056520 0.799582
50 0.074734 -0.115265 0.568481
51 0.007014 -0.158418 -0.260831
52 -0.001918 -0.107511 0.555676
53 -0.070903 0.048989 0.548015
54 -0.066740 -0.097206 0.453613
55 -0.012688 0.011076 0.502604
56 0.012703 -0.073650 0.777913
57 0.046451 0.096785 0.610166
58 -0.121098 0.102796 -0.033012
59 -0.043745 0.080016 0.667170
60 0.119608 0.099074 0.160980
61 -0.042894 0.036273 0.148318
62 -0.085117 -0.077949 -0.009189
63 0.035568 0.057740 0.122594
64 0.060978 -0.015127 -0.019253
65 0.016397 0.050278 0.107412
66 0.032010 0.016248 0.200284
67 0.071990 -0.101046 -0.147849
68 0.020557 0.050060 -0.151876
69 -0.109820 -0.074599 -0.126489
70 -0.037812 0.090591 -0.156918
71 0.043554 -0.076094 0.009076
72 0.021049 0.019373 -0.014366
73 0.009634 -0.001748 -0.055350
74 0.011631 0.017140 -0.028660
75 -0.006541 -0.003647 -0.050086
76 -0.006250 0.010335 -0.019020
77 0.000728 -0.005015 -0.039619
78 -0.000506 0.009636 0.030130
79 -0.004513 0.017589 0.007288
80 -0.008716 -0.010882 0.013255
81 0.010613 0.014487 -0.004993
82 0.011244 -0.013984 0.011967
83 -0.002917 0.013177 -0.006745
84 -0.001287 -0.010197 0.013018
85 -0.005065 0.033793 0.099521
86 -0.015521 0.042823 0.072073
87 0.002593 0.036575 0.106836
88 0.011377 0.042821 0.081364
89 0.000454 0.032517 0.114301
90 0.001154 0.035998 0.097552
91 -0.001848 -0.036270 -0.108991
92 -0.000721 -0.011044 -0.109602
93 -0.004277 -0.024012 -0.097646
94 -0.002244 -0.009763 -0.101659
95 0.005246 -0.025767 -0.106328
96 0.002507 -0.004146 -0.101337
97 -0.001189 0.023432 0.153294
98 -0.002040 0.019705 0.161543
99 0.001414 0.023728 0.153095
100 0.003698 0.020509 0.160671
101 0.000325 0.021819 0.150622
102 0.000036 0.020674 0.156706
103 0.003493 -0.015340 0.013462
104 0.003154 -0.020693 0.013870
105 -0.002899 -0.015186 0.012263
106 -0.001871 -0.020166 0.011564
107 -0.000118 -0.012032 0.018148
108 -0.000038 -0.018674 0.016375
109 0.001168 -0.170001 -0.167331
110 0.002364 -0.170612 -0.170947
111 -0.000207 -0.169043 -0.168325
112 -0.000458 -0.168901 -0.173561
113 -0.002110 -0.168319 -0.168253
114 -0.002916 -0.170867 -0.170535
115 -0.002410 0.067516 -0.202719
116 -0.002161 0.072193 -0.203693
117 -0.000235 0.067644 -0.200539
118 -0.000731 0.069479 -0.203444
119 0.002306 0.065053 -0.203810
120 0.000984 0.071964 -0.203448
121 -0.000556 0.067374 -0.342423
122 -0.000825 0.066401 -0.338993
123 0.000413 0.068256 -0.336954
124 0.000867 0.067344 -0.335716
125 0.000031 0.067137 -0.349824
126 0.000242 0.064820 -0.350017
127 -0.000054 -0.029991 -0.205363
128 -0.000133 -0.030610 -0.207649
129 0.000064 -0.030842 -0.210317
130 0.000084 -0.031059 -0.209854
131 0.000001 -0.028727 -0.197031
132 -0.000022 -0.028936 -0.196078
133 -0.119633 -0.117537 -0.788767
----------------------------------------
Tot -0.876390 0.006666 -0.348390
----------------------------------------
Max 0.799582
Res 0.140656 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.788767 constrained
Stress-tensor-Voigt (kbar): -16.92 -16.69 -6.67 0.21 -0.20 0.38
(Free)E + p*V (eV/cell) -117935.7232
Target enthalpy (eV/cell) -117980.1477
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.851 -0.030 1.637 1.916 1.663 -0.077 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.746 1.849 -0.028 1.639 1.900 1.647 -0.077 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
3 6.748 1.848 -0.027 1.653 1.913 1.625 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.717 1.824 -0.020 1.753 1.658 1.734 -0.087 -0.076 -0.096
0.007 0.005 0.003 0.007 0.006
5 6.736 1.849 -0.026 1.640 1.905 1.626 -0.076 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.758 1.855 -0.031 1.629 1.910 1.659 -0.077 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.771 1.843 -0.028 1.640 1.927 1.660 -0.075 -0.146 -0.079
0.006 0.006 0.003 0.006 0.007
8 6.744 1.846 -0.026 1.644 1.901 1.642 -0.078 -0.137 -0.075
0.006 0.006 0.003 0.006 0.006
9 6.714 1.823 -0.020 1.713 1.660 1.768 -0.097 -0.076 -0.084
0.004 0.007 0.003 0.004 0.008
10 6.766 1.855 -0.031 1.673 1.911 1.629 -0.081 -0.145 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.741 1.847 -0.027 1.653 1.902 1.627 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.725 1.812 -0.015 1.738 1.677 1.740 -0.082 -0.080 -0.091
0.007 0.004 0.003 0.006 0.005
25 6.795 1.860 -0.041 1.749 1.752 1.744 -0.100 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
26 6.792 1.860 -0.040 1.745 1.753 1.744 -0.099 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.784 1.861 -0.040 1.763 1.729 1.739 -0.103 -0.102 -0.096
0.006 0.007 0.006 0.007 0.006
28 6.785 1.861 -0.040 1.749 1.729 1.753 -0.097 -0.102 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.781 1.860 -0.039 1.760 1.727 1.738 -0.101 -0.102 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.790 1.860 -0.040 1.751 1.736 1.751 -0.098 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.798 1.860 -0.041 1.752 1.754 1.746 -0.099 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.785 1.861 -0.040 1.745 1.739 1.748 -0.098 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.792 1.860 -0.040 1.747 1.752 1.742 -0.098 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.814 1.877 -0.051 1.794 1.671 1.789 -0.113 -0.079 -0.112
0.007 0.009 0.007 0.008 0.007
35 6.801 1.860 -0.042 1.752 1.757 1.748 -0.100 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.780 1.861 -0.039 1.748 1.730 1.748 -0.098 -0.102 -0.098
0.006 0.007 0.006 0.007 0.006
49 6.806 1.855 -0.040 1.757 1.750 1.757 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.812 1.855 -0.041 1.765 1.750 1.758 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.833 1.856 -0.045 1.778 1.756 1.770 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.767 1.749 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.815 1.855 -0.041 1.764 1.750 1.764 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.816 1.855 -0.041 1.767 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.757 1.754 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.856 -0.041 1.758 1.753 1.760 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.008 0.007
58 6.830 1.856 -0.044 1.769 1.759 1.774 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.810 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.827 1.856 -0.043 1.766 1.761 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.326 0.243 1.960 1.976 1.963 1.976 1.951 0.010
0.008 0.010 0.008 0.010 0.230 0.235 0.231
14 11.143 0.329 0.245 1.960 1.974 1.963 1.974 1.950 0.010
0.009 0.011 0.009 0.010 0.228 0.238 0.234
15 11.173 0.375 0.222 1.965 1.977 1.969 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.210
16 11.167 0.367 0.225 1.959 1.980 1.969 1.975 1.968 0.008
0.007 0.009 0.008 0.009 0.210 0.234 0.238
17 11.173 0.379 0.218 1.966 1.976 1.969 1.981 1.962 0.009
0.008 0.009 0.006 0.008 0.233 0.233 0.214
18 11.156 0.350 0.231 1.959 1.979 1.969 1.974 1.967 0.009
0.007 0.009 0.008 0.009 0.214 0.236 0.236
19 11.130 0.320 0.248 1.950 1.974 1.962 1.973 1.955 0.011
0.009 0.011 0.010 0.011 0.231 0.235 0.229
20 11.177 0.375 0.221 1.970 1.977 1.972 1.978 1.962 0.008
0.007 0.009 0.007 0.008 0.227 0.235 0.220
21 11.141 0.331 0.242 1.944 1.974 1.964 1.976 1.966 0.010
0.009 0.011 0.008 0.011 0.233 0.236 0.226
22 11.183 0.357 0.311 1.982 1.976 1.938 1.974 1.984 0.005
0.010 0.007 0.009 0.005 0.218 0.201 0.206
23 11.128 0.316 0.250 1.949 1.974 1.962 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.229
24 11.183 0.378 0.223 1.969 1.979 1.972 1.979 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.236 0.217
37 11.214 0.418 0.195 1.975 1.980 1.975 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
38 11.194 0.382 0.212 1.975 1.979 1.974 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.224 0.229
39 11.184 0.323 0.255 1.978 1.978 1.971 1.977 1.974 0.005
0.004 0.006 0.006 0.006 0.225 0.238 0.239
40 11.199 0.388 0.210 1.974 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.229
41 11.199 0.393 0.207 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
42 11.191 0.373 0.218 1.975 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.235 0.225 0.230
43 11.185 0.375 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.233
44 11.216 0.407 0.201 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.236
45 11.202 0.394 0.207 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
46 11.184 0.346 0.236 1.975 1.978 1.973 1.979 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.231 0.229
47 11.199 0.389 0.209 1.973 1.979 1.974 1.978 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.223 0.236
48 11.185 0.325 0.253 1.976 1.977 1.972 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.234 0.237 0.230
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.176 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.171 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.144 0.309 0.246 1.976 1.979 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.220 0.230
67 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.229
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.179 0.345 0.230 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.035 0.633 0.029 0.224 0.198 0.229 0.097 0.087 0.097
0.103 0.073 0.079 0.080 0.107
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 10. Mean atomic displacement = 0.0340
* Maximum dynamic memory allocated = 1334 MB
siesta: ==============================
Begin CG move = 33
==============================
outcoor: Atomic coordinates (fractional):
0.48882832 0.41989933 0.37911653 1 1 O
0.48467063 0.92053821 0.37684761 1 2 O
0.98695864 0.16900465 0.37675605 1 3 O
1.01320756 0.65564760 0.38329724 1 4 O
0.65312153 0.16846978 0.37563011 1 5 O
0.65633416 0.67443193 0.38019917 1 6 O
0.82014083 0.42010464 0.37818783 1 7 O
0.82206756 0.91957489 0.37589361 1 8 O
0.15438476 0.44796962 0.38300682 1 9 O
0.15676683 0.91451068 0.38028614 1 10 O
0.31523674 0.16985211 0.37616144 1 11 O
0.30653899 0.66040311 0.38421417 1 12 O
0.65299141 0.33701546 0.36747580 2 13 Zn
0.65205302 0.83832225 0.36735250 2 14 Zn
0.98387308 0.33646493 0.36935290 2 15 Zn
0.99135147 0.83545277 0.36969735 2 16 Zn
0.32178532 0.33775894 0.36984459 2 17 Zn
0.31984449 0.83292538 0.36918561 2 18 Zn
0.48438950 0.08754985 0.36660294 2 19 Zn
0.49347309 0.58704346 0.36931526 2 20 Zn
0.15075247 0.07702503 0.36723850 2 21 Zn
0.13063207 0.57637313 0.35206008 2 22 Zn
0.81957007 0.08681988 0.36594467 2 23 Zn
0.81736343 0.58793698 0.36932016 2 24 Zn
0.65100705 0.33135738 0.32368221 1 25 O
0.65081812 0.82883483 0.32374763 1 26 O
0.98862118 0.33403311 0.32566748 1 27 O
0.98714898 0.82900621 0.32604769 1 28 O
0.31619938 0.33301300 0.32566720 1 29 O
0.31717427 0.83026427 0.32550868 1 30 O
0.48409658 0.08097317 0.32293879 1 31 O
0.48353681 0.58292219 0.32503198 1 32 O
0.15027371 0.08053132 0.32349462 1 33 O
0.15184578 0.58296240 0.31346919 1 34 O
0.81886080 0.08172050 0.32269969 1 35 O
0.82283308 0.58491249 0.32551856 1 36 O
0.81876826 0.41402892 0.31097545 2 37 Zn
0.81857846 0.91262729 0.31079581 2 38 Zn
0.15248814 0.40188619 0.30761357 2 39 Zn
0.15089316 0.91281309 0.31008154 2 40 Zn
0.48334168 0.41355063 0.31010795 2 41 Zn
0.48439950 0.91303896 0.30999371 2 42 Zn
0.65104464 0.16361414 0.30919858 2 43 Zn
0.65179363 0.66243756 0.30949862 2 44 Zn
0.31751639 0.16450786 0.30958419 2 45 Zn
0.32905360 0.67211372 0.30752364 2 46 Zn
0.98476879 0.16617816 0.30946878 2 47 Zn
0.97341562 0.67294763 0.30702693 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16490058 0.59009618 0.39922372 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 34
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.6144 D
Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.1602 -117980.2963 -117980.3817 0.0800 -4.9138
Dipole moment in unit cell = 0.0000 -0.0000 2.8228 D
Electric field for dipole correction = -0.000000 0.000000 -0.000780 Ry/Bohr/e
siesta: 2 -117990.7451 -117979.5740 -117979.6584 0.9331 -4.0623
Dipole moment in unit cell = -0.0000 0.0000 -6.2161 D
Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e
siesta: 3 -117980.1340 -117980.2880 -117980.3523 0.0537 -4.9476
Dipole moment in unit cell = -0.0000 0.0000 -6.1456 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 4 -117980.1333 -117980.2844 -117980.3693 0.0501 -4.9493
Dipole moment in unit cell = -0.0000 0.0000 -6.2004 D
Electric field for dipole correction = 0.000000 -0.000000 0.001714 Ry/Bohr/e
siesta: 5 -117980.1290 -117980.2801 -117980.3660 0.0509 -4.9412
Dipole moment in unit cell = -0.0000 0.0000 -6.0330 D
Electric field for dipole correction = 0.000000 -0.000000 0.001668 Ry/Bohr/e
siesta: 6 -117980.1218 -117980.2462 -117980.3310 0.0459 -4.9234
Dipole moment in unit cell = -0.0000 0.0000 -5.9754 D
Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e
siesta: 7 -117980.1169 -117980.2163 -117980.3027 0.0299 -4.9111
Dipole moment in unit cell = -0.0000 0.0000 -5.8577 D
Electric field for dipole correction = 0.000000 -0.000000 0.001619 Ry/Bohr/e
siesta: 8 -117980.1183 -117980.1705 -117980.2561 0.0202 -4.8991
Dipole moment in unit cell = -0.0000 0.0000 -5.8133 D
Electric field for dipole correction = 0.000000 -0.000000 0.001607 Ry/Bohr/e
siesta: 9 -117980.1218 -117980.1359 -117980.2208 0.0207 -4.8935
Dipole moment in unit cell = -0.0000 0.0000 -5.8390 D
Electric field for dipole correction = 0.000000 -0.000000 0.001614 Ry/Bohr/e
siesta: 10 -117980.1210 -117980.1248 -117980.2083 0.0176 -4.8919
Dipole moment in unit cell = -0.0000 0.0000 -5.8100 D
Electric field for dipole correction = 0.000000 -0.000000 0.001606 Ry/Bohr/e
siesta: 11 -117980.1186 -117980.1175 -117980.2004 0.0273 -4.9022
Dipole moment in unit cell = -0.0000 0.0000 -5.7966 D
Electric field for dipole correction = 0.000000 -0.000000 0.001602 Ry/Bohr/e
siesta: 12 -117980.1143 -117980.1047 -117980.1882 0.0116 -4.9159
Dipole moment in unit cell = -0.0000 0.0000 -5.8434 D
Electric field for dipole correction = 0.000000 -0.000000 0.001615 Ry/Bohr/e
siesta: 13 -117980.1139 -117980.1038 -117980.1899 0.0138 -4.9125
Dipole moment in unit cell = -0.0000 0.0000 -5.8716 D
Electric field for dipole correction = 0.000000 -0.000000 0.001623 Ry/Bohr/e
siesta: 14 -117980.1137 -117980.1025 -117980.1882 0.0083 -4.9129
Dipole moment in unit cell = -0.0000 0.0000 -5.9809 D
Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e
siesta: 15 -117980.1123 -117980.0973 -117980.1823 0.0048 -4.9130
Dipole moment in unit cell = -0.0000 0.0000 -6.0049 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 16 -117980.1126 -117980.0973 -117980.1817 0.0138 -4.9134
Dipole moment in unit cell = -0.0000 0.0000 -5.9839 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: 17 -117980.1116 -117980.0980 -117980.1819 0.0050 -4.9170
Dipole moment in unit cell = -0.0000 0.0000 -5.9832 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: 18 -117980.1116 -117980.0980 -117980.1828 0.0043 -4.9171
Dipole moment in unit cell = -0.0000 0.0000 -5.9769 D
Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e
siesta: 19 -117980.1113 -117980.0981 -117980.1830 0.0019 -4.9174
Dipole moment in unit cell = -0.0000 0.0000 -5.9730 D
Electric field for dipole correction = 0.000000 -0.000000 0.001651 Ry/Bohr/e
siesta: 20 -117980.1112 -117980.0975 -117980.1824 0.0020 -4.9171
Dipole moment in unit cell = -0.0000 0.0000 -5.9687 D
Electric field for dipole correction = 0.000000 -0.000000 0.001650 Ry/Bohr/e
siesta: 21 -117980.1112 -117980.0976 -117980.1826 0.0018 -4.9174
Dipole moment in unit cell = -0.0000 0.0000 -5.9530 D
Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e
siesta: 22 -117980.1110 -117980.1033 -117980.1883 0.0020 -4.9191
Dipole moment in unit cell = -0.0000 0.0000 -5.9644 D
Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e
siesta: 23 -117980.1110 -117980.1048 -117980.1901 0.0013 -4.9185
Dipole moment in unit cell = -0.0000 0.0000 -5.9631 D
Electric field for dipole correction = 0.000000 -0.000000 0.001648 Ry/Bohr/e
siesta: 24 -117980.1110 -117980.1049 -117980.1901 0.0013 -4.9186
Dipole moment in unit cell = -0.0000 0.0000 -5.9644 D
Electric field for dipole correction = 0.000000 -0.000000 0.001649 Ry/Bohr/e
siesta: 25 -117980.1113 -117980.1058 -117980.1910 0.0022 -4.9174
Dipole moment in unit cell = -0.0000 0.0000 -5.9573 D
Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e
siesta: 26 -117980.1112 -117980.1068 -117980.1918 0.0005 -4.9174
Dipole moment in unit cell = -0.0000 0.0000 -5.9521 D
Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e
siesta: 27 -117980.1112 -117980.1077 -117980.1929 0.0005 -4.9171
Dipole moment in unit cell = -0.0000 0.0000 -5.9527 D
Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e
siesta: E_KS(eV) = -117980.1081
siesta: Atomic forces (eV/Ang):
1 -0.268972 0.269141 0.011762
2 0.096791 -0.070890 -0.023914
3 0.218954 -0.001199 -0.038029
4 0.213250 0.082662 0.055077
5 -0.113390 0.120349 0.087188
6 -0.123528 -0.047641 -0.014751
7 -0.069610 0.330789 0.046463
8 0.016668 -0.174402 0.046608
9 0.056745 -0.531286 -0.071985
10 -0.154378 0.064600 0.097307
11 -0.137749 -0.050656 0.043080
12 0.111908 -0.007631 -0.020745
13 -0.066113 0.097104 0.080023
14 -0.036420 -0.027807 0.068786
15 0.197793 -0.064522 0.049907
16 -0.062582 0.143266 -0.055261
17 -0.017098 0.060746 -0.226192
18 -0.048555 -0.058116 0.012086
19 -0.142299 -0.076806 0.002138
20 0.034530 -0.014993 0.044956
21 0.098914 0.451007 0.159840
22 -0.209286 0.138054 -1.098434
23 0.046864 0.029816 0.009772
24 -0.021379 -0.198035 0.125878
25 0.014790 -0.013027 -0.054837
26 0.017094 0.013417 -0.038586
27 -0.080909 0.084169 -0.043086
28 -0.032337 -0.102883 -0.112388
29 0.023185 0.000755 -0.089199
30 -0.000911 -0.155063 -0.017595
31 0.007817 0.010893 -0.062334
32 -0.005899 0.010459 0.021995
33 0.037125 -0.025712 -0.078179
34 -0.068057 -0.074787 0.592452
35 -0.033785 -0.001065 -0.105242
36 -0.014176 -0.092383 -0.034807
37 0.000207 0.045746 -0.014929
38 0.006879 0.004401 0.025118
39 -0.005385 0.199175 0.084739
40 0.053876 0.005298 -0.037385
41 0.020041 0.019800 0.079730
42 -0.039791 -0.020764 -0.014701
43 -0.025026 0.051743 -0.065153
44 -0.025966 -0.070551 0.006272
45 -0.022898 0.041377 0.017519
46 0.080492 -0.156532 -0.028982
47 0.034614 0.073661 -0.006297
48 -0.001012 -0.108293 0.073951
49 0.070751 0.064569 0.759020
50 0.074680 -0.119193 0.647537
51 0.007213 -0.217302 -0.425779
52 -0.002508 -0.103503 0.579597
53 -0.072269 0.043431 0.573504
54 -0.061290 -0.092790 0.475626
55 -0.011039 0.011372 0.503522
56 0.021057 -0.074294 0.767242
57 0.045150 0.101743 0.597846
58 -0.176682 0.141356 -0.185951
59 -0.044030 0.083597 0.683734
60 0.171902 0.132245 0.030957
61 -0.045747 0.016829 0.151286
62 -0.076617 -0.070545 -0.022276
63 0.036710 0.054013 0.121700
64 0.041991 -0.013584 -0.013629
65 0.018161 0.044627 0.107802
66 0.041473 0.018443 0.255495
67 0.071479 -0.093768 -0.160422
68 0.021590 0.039652 -0.149145
69 -0.096854 -0.070196 -0.133380
70 -0.049807 0.097497 -0.160966
71 0.031538 -0.077222 0.011587
72 0.032439 0.034045 -0.012557
73 0.010094 0.001238 -0.058261
74 0.010377 0.014722 -0.028363
75 -0.006909 -0.002523 -0.050570
76 -0.002785 0.008892 -0.022858
77 0.000602 -0.003365 -0.038509
78 -0.002672 0.008548 0.028115
79 -0.003376 0.016281 0.003116
80 -0.008855 -0.007683 0.007900
81 0.007815 0.014125 -0.004986
82 0.012889 -0.013097 0.005143
83 -0.001286 0.013251 -0.005786
84 -0.002558 -0.011730 0.009816
85 -0.005811 0.033216 0.099474
86 -0.014424 0.044733 0.074317
87 0.002913 0.037563 0.107370
88 0.011434 0.043496 0.085995
89 0.000885 0.031579 0.115116
90 0.000052 0.036703 0.097524
91 -0.000688 -0.035483 -0.106963
92 -0.001037 -0.013455 -0.107862
93 -0.004211 -0.023706 -0.098165
94 -0.001197 -0.010760 -0.098032
95 0.004041 -0.024874 -0.104805
96 0.001755 -0.005658 -0.099563
97 -0.001284 0.023186 0.152619
98 -0.002059 0.019441 0.160423
99 0.001538 0.023861 0.152653
100 0.003460 0.020054 0.159634
101 0.000239 0.021999 0.150114
102 0.000291 0.020461 0.155774
103 0.003493 -0.015367 0.013148
104 0.002996 -0.020322 0.012784
105 -0.002722 -0.015266 0.011496
106 -0.001709 -0.019771 0.010590
107 -0.000323 -0.012163 0.017596
108 -0.000029 -0.018196 0.015161
109 0.001085 -0.170339 -0.167232
110 0.002279 -0.170614 -0.170594
111 -0.000110 -0.169466 -0.168337
112 -0.000399 -0.168809 -0.173266
113 -0.002117 -0.168753 -0.168029
114 -0.002884 -0.170717 -0.170424
115 -0.002294 0.067605 -0.202794
116 -0.002081 0.072386 -0.203362
117 -0.000381 0.067742 -0.200624
118 -0.000738 0.069639 -0.203295
119 0.002347 0.065172 -0.203665
120 0.000918 0.072119 -0.203148
121 -0.000528 0.067417 -0.342507
122 -0.000815 0.066426 -0.339114
123 0.000429 0.068335 -0.336969
124 0.000849 0.067353 -0.335849
125 0.000009 0.067229 -0.349908
126 0.000239 0.064848 -0.350132
127 -0.000057 -0.029994 -0.205322
128 -0.000133 -0.030600 -0.207612
129 0.000063 -0.030840 -0.210266
130 0.000086 -0.031046 -0.209829
131 0.000000 -0.028724 -0.196984
132 -0.000027 -0.028928 -0.196038
133 -0.185900 0.283145 -0.105385
----------------------------------------
Tot -0.568909 0.234921 -0.307544
----------------------------------------
Max 1.098434
Res 0.154396 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.098434 constrained
Stress-tensor-Voigt (kbar): -17.32 -16.71 -6.85 0.08 -0.35 0.34
(Free)E + p*V (eV/cell) -117935.0980
Target enthalpy (eV/cell) -117980.1932
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.766 1.850 -0.029 1.639 1.918 1.661 -0.077 -0.145 -0.078
0.006 0.006 0.004 0.006 0.006
2 6.746 1.849 -0.027 1.639 1.898 1.649 -0.077 -0.137 -0.075
0.006 0.006 0.004 0.006 0.007
3 6.739 1.849 -0.027 1.651 1.904 1.623 -0.073 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.725 1.826 -0.023 1.761 1.667 1.730 -0.090 -0.077 -0.096
0.007 0.005 0.003 0.007 0.006
5 6.735 1.849 -0.026 1.640 1.905 1.624 -0.076 -0.136 -0.073
0.007 0.006 0.004 0.006 0.007
6 6.757 1.855 -0.031 1.626 1.910 1.660 -0.077 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.768 1.845 -0.028 1.641 1.923 1.658 -0.077 -0.146 -0.077
0.006 0.006 0.004 0.006 0.006
8 6.745 1.846 -0.027 1.642 1.903 1.643 -0.078 -0.137 -0.075
0.006 0.006 0.003 0.006 0.006
9 6.741 1.828 -0.026 1.739 1.670 1.774 -0.107 -0.078 -0.087
0.005 0.008 0.003 0.004 0.008
10 6.774 1.853 -0.032 1.676 1.914 1.633 -0.081 -0.145 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.739 1.848 -0.026 1.651 1.900 1.628 -0.073 -0.137 -0.078
0.006 0.006 0.003 0.005 0.007
12 6.729 1.810 -0.014 1.740 1.683 1.737 -0.081 -0.079 -0.091
0.007 0.004 0.003 0.006 0.005
25 6.795 1.860 -0.041 1.749 1.753 1.744 -0.100 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
26 6.793 1.860 -0.041 1.746 1.755 1.744 -0.099 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.786 1.861 -0.040 1.763 1.732 1.739 -0.103 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
28 6.786 1.861 -0.040 1.750 1.731 1.752 -0.098 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.780 1.861 -0.039 1.759 1.728 1.736 -0.101 -0.102 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.789 1.860 -0.040 1.751 1.735 1.751 -0.098 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.799 1.860 -0.042 1.753 1.754 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.008 0.006
32 6.781 1.861 -0.039 1.743 1.735 1.747 -0.098 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.791 1.860 -0.040 1.749 1.751 1.742 -0.098 -0.106 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.802 1.881 -0.051 1.790 1.666 1.781 -0.112 -0.082 -0.109
0.007 0.009 0.007 0.009 0.007
35 6.804 1.861 -0.043 1.753 1.759 1.750 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.781 1.861 -0.039 1.748 1.731 1.748 -0.099 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.758 1.750 1.758 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.809 1.855 -0.040 1.763 1.750 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.045 1.779 1.757 1.770 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.813 1.855 -0.041 1.767 1.748 1.760 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.814 1.855 -0.041 1.763 1.750 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.815 1.855 -0.041 1.767 1.750 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.758 1.753 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.832 1.857 -0.045 1.769 1.760 1.775 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.809 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.828 1.856 -0.044 1.766 1.762 1.771 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.141 0.327 0.243 1.960 1.976 1.964 1.976 1.951 0.010
0.008 0.010 0.008 0.010 0.230 0.235 0.232
14 11.143 0.328 0.245 1.961 1.974 1.964 1.974 1.949 0.010
0.009 0.011 0.009 0.010 0.228 0.237 0.234
15 11.170 0.369 0.225 1.964 1.976 1.969 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.234 0.210
16 11.166 0.365 0.227 1.960 1.981 1.969 1.975 1.968 0.008
0.006 0.009 0.008 0.009 0.209 0.233 0.238
17 11.166 0.375 0.220 1.965 1.976 1.969 1.982 1.962 0.009
0.008 0.009 0.006 0.009 0.232 0.231 0.212
18 11.154 0.346 0.232 1.958 1.979 1.969 1.974 1.968 0.008
0.007 0.009 0.008 0.009 0.213 0.236 0.236
19 11.131 0.322 0.247 1.950 1.974 1.962 1.973 1.955 0.011
0.009 0.011 0.010 0.011 0.231 0.234 0.229
20 11.177 0.378 0.218 1.970 1.978 1.972 1.978 1.962 0.008
0.007 0.009 0.007 0.008 0.226 0.235 0.219
21 11.145 0.337 0.239 1.945 1.974 1.965 1.977 1.967 0.010
0.009 0.011 0.008 0.010 0.233 0.235 0.225
22 11.195 0.356 0.315 1.982 1.976 1.942 1.973 1.983 0.005
0.010 0.007 0.009 0.005 0.218 0.209 0.205
23 11.130 0.314 0.252 1.950 1.973 1.962 1.972 1.956 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.231
24 11.181 0.375 0.222 1.970 1.979 1.972 1.978 1.962 0.008
0.007 0.009 0.006 0.008 0.230 0.236 0.218
37 11.214 0.417 0.195 1.975 1.980 1.974 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
38 11.197 0.386 0.211 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.230
39 11.182 0.314 0.262 1.978 1.977 1.970 1.977 1.973 0.005
0.004 0.007 0.006 0.006 0.225 0.238 0.239
40 11.201 0.390 0.210 1.975 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.230
41 11.202 0.398 0.204 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
42 11.191 0.374 0.217 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
43 11.185 0.374 0.216 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.222 0.232
44 11.215 0.405 0.202 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.236
45 11.203 0.395 0.206 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
46 11.184 0.343 0.238 1.975 1.978 1.972 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.233 0.232 0.230
47 11.197 0.386 0.210 1.973 1.978 1.974 1.978 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.224 0.236
48 11.186 0.316 0.260 1.976 1.977 1.971 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.234 0.239 0.231
61 11.169 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.171 0.333 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.141 0.307 0.246 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.218 0.230
67 11.178 0.343 0.232 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.180 0.345 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.232
71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.347 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.004 0.596 0.031 0.222 0.195 0.226 0.094 0.091 0.099
0.104 0.074 0.077 0.085 0.108
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1338 MB
siesta: ==============================
Begin CG move = 34
==============================
outcoor: Atomic coordinates (fractional):
0.48869151 0.42010167 0.37916850 1 1 O
0.48484415 0.92081285 0.37690697 1 2 O
0.98688909 0.16904099 0.37674176 1 3 O
1.01421390 0.65616526 0.38361996 1 4 O
0.65308323 0.16870543 0.37564227 1 5 O
0.65643474 0.67443060 0.38016686 1 6 O
0.82020314 0.42040239 0.37800215 1 7 O
0.82213093 0.91948609 0.37580760 1 8 O
0.15513341 0.44755030 0.38344504 1 9 O
0.15630838 0.91495334 0.38029307 1 10 O
0.31523710 0.16973112 0.37615759 1 11 O
0.30688694 0.66098661 0.38406791 1 12 O
0.65285104 0.33710889 0.36751649 2 13 Zn
0.65191562 0.83840273 0.36733350 2 14 Zn
0.98449572 0.33636206 0.36941888 2 15 Zn
0.99120006 0.83506738 0.36964757 2 16 Zn
0.32165759 0.33783110 0.36973543 2 17 Zn
0.31976538 0.83338552 0.36917318 2 18 Zn
0.48438621 0.08759074 0.36660946 2 19 Zn
0.49377290 0.58694684 0.36927298 2 20 Zn
0.15071110 0.07775545 0.36725900 2 21 Zn
0.13172178 0.57617548 0.35231670 2 22 Zn
0.81953768 0.08687829 0.36601234 2 23 Zn
0.81738240 0.58771945 0.36937130 2 24 Zn
0.65084146 0.33129020 0.32372140 1 25 O
0.65082890 0.82891051 0.32372410 1 26 O
0.98853569 0.33383971 0.32573831 1 27 O
0.98702030 0.82874945 0.32598471 1 28 O
0.31637328 0.33289457 0.32561735 1 29 O
0.31706778 0.83019840 0.32550010 1 30 O
0.48410833 0.08086216 0.32292394 1 31 O
0.48337788 0.58277386 0.32500253 1 32 O
0.15035148 0.08034293 0.32348048 1 33 O
0.15175620 0.58262016 0.31395875 1 34 O
0.81879463 0.08158802 0.32269429 1 35 O
0.82264456 0.58476165 0.32553586 1 36 O
0.81877334 0.41388001 0.31103223 2 37 Zn
0.81856864 0.91262826 0.31069763 2 38 Zn
0.15231641 0.40209086 0.30767320 2 39 Zn
0.15098302 0.91278787 0.31006653 2 40 Zn
0.48355028 0.41360761 0.31008458 2 41 Zn
0.48423574 0.91296715 0.30997967 2 42 Zn
0.65100784 0.16360092 0.30920167 2 43 Zn
0.65169321 0.66234665 0.30952770 2 44 Zn
0.31746859 0.16441314 0.30957474 2 45 Zn
0.32908937 0.67188488 0.30756245 2 46 Zn
0.98483265 0.16606520 0.30948970 2 47 Zn
0.97349449 0.67262982 0.30709055 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16580611 0.59088783 0.39959940 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 35
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -5.6869 D
Electric field for dipole correction = 0.000000 -0.000000 0.001572 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.1245 -117980.0566 -117980.1418 0.0711 -4.9164
Dipole moment in unit cell = -0.0000 0.0000 -11.8767 D
Electric field for dipole correction = 0.000000 -0.000000 0.003283 Ry/Bohr/e
siesta: 2 -117981.6939 -117979.8895 -117979.9773 1.0323 -3.8984
Dipole moment in unit cell = -0.0000 0.0000 -6.0179 D
Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e
siesta: 3 -117980.1254 -117980.0567 -117980.1215 0.0691 -4.8871
Dipole moment in unit cell = -0.0000 0.0000 -6.0018 D
Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e
siesta: 4 -117980.1247 -117980.0573 -117980.1399 0.0684 -4.8894
Dipole moment in unit cell = -0.0000 0.0000 -5.9464 D
Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e
siesta: 5 -117980.1207 -117980.0686 -117980.1514 0.0521 -4.9077
Dipole moment in unit cell = -0.0000 0.0000 -5.9621 D
Electric field for dipole correction = 0.000000 -0.000000 0.001648 Ry/Bohr/e
siesta: 6 -117980.1207 -117980.0718 -117980.1564 0.0478 -4.9091
Dipole moment in unit cell = -0.0000 0.0000 -6.0751 D
Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e
siesta: 7 -117980.1208 -117980.1004 -117980.1850 0.0124 -4.9204
Dipole moment in unit cell = -0.0000 0.0000 -6.0606 D
Electric field for dipole correction = 0.000000 -0.000000 0.001675 Ry/Bohr/e
siesta: 8 -117980.1201 -117980.1033 -117980.1874 0.0092 -4.9211
Dipole moment in unit cell = -0.0000 0.0000 -6.0368 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 9 -117980.1195 -117980.1063 -117980.1908 0.0071 -4.9218
Dipole moment in unit cell = -0.0000 0.0000 -6.0006 D
Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e
siesta: 10 -117980.1190 -117980.1094 -117980.1945 0.0047 -4.9184
Dipole moment in unit cell = -0.0000 0.0000 -5.9798 D
Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e
siesta: 11 -117980.1193 -117980.1126 -117980.1975 0.0031 -4.9154
Dipole moment in unit cell = -0.0000 0.0000 -5.9615 D
Electric field for dipole correction = 0.000000 -0.000000 0.001648 Ry/Bohr/e
siesta: 12 -117980.1192 -117980.1137 -117980.1984 0.0021 -4.9150
Dipole moment in unit cell = -0.0000 0.0000 -5.9492 D
Electric field for dipole correction = 0.000000 -0.000000 0.001644 Ry/Bohr/e
siesta: 13 -117980.1192 -117980.1140 -117980.1989 0.0015 -4.9148
Dipole moment in unit cell = -0.0000 0.0000 -5.9283 D
Electric field for dipole correction = 0.000000 -0.000000 0.001639 Ry/Bohr/e
siesta: 14 -117980.1191 -117980.1154 -117980.2004 0.0012 -4.9144
Dipole moment in unit cell = -0.0000 0.0000 -5.9255 D
Electric field for dipole correction = 0.000000 -0.000000 0.001638 Ry/Bohr/e
siesta: 15 -117980.1190 -117980.1155 -117980.2007 0.0014 -4.9146
Dipole moment in unit cell = -0.0000 0.0000 -5.9300 D
Electric field for dipole correction = 0.000000 -0.000000 0.001639 Ry/Bohr/e
siesta: 16 -117980.1190 -117980.1162 -117980.2014 0.0008 -4.9137
Dipole moment in unit cell = -0.0000 0.0000 -5.9287 D
Electric field for dipole correction = 0.000000 -0.000000 0.001639 Ry/Bohr/e
siesta: 17 -117980.1190 -117980.1165 -117980.2016 0.0011 -4.9138
Dipole moment in unit cell = -0.0000 0.0000 -5.9294 D
Electric field for dipole correction = 0.000000 -0.000000 0.001639 Ry/Bohr/e
siesta: 18 -117980.1190 -117980.1169 -117980.2021 0.0007 -4.9139
Dipole moment in unit cell = -0.0000 0.0000 -5.9314 D
Electric field for dipole correction = 0.000000 -0.000000 0.001639 Ry/Bohr/e
siesta: 19 -117980.1190 -117980.1172 -117980.2023 0.0007 -4.9138
Dipole moment in unit cell = -0.0000 0.0000 -5.9324 D
Electric field for dipole correction = 0.000000 -0.000000 0.001640 Ry/Bohr/e
siesta: 20 -117980.1190 -117980.1175 -117980.2026 0.0006 -4.9139
Dipole moment in unit cell = -0.0000 0.0000 -5.9351 D
Electric field for dipole correction = 0.000000 -0.000000 0.001640 Ry/Bohr/e
siesta: 21 -117980.1189 -117980.1176 -117980.2027 0.0006 -4.9141
Dipole moment in unit cell = -0.0000 0.0000 -5.9360 D
Electric field for dipole correction = 0.000000 -0.000000 0.001641 Ry/Bohr/e
siesta: 22 -117980.1190 -117980.1176 -117980.2027 0.0005 -4.9141
Dipole moment in unit cell = -0.0000 0.0000 -5.9336 D
Electric field for dipole correction = 0.000000 -0.000000 0.001640 Ry/Bohr/e
siesta: 23 -117980.1190 -117980.1180 -117980.2031 0.0003 -4.9141
Dipole moment in unit cell = -0.0000 0.0000 -5.9340 D
Electric field for dipole correction = 0.000000 -0.000000 0.001640 Ry/Bohr/e
siesta: E_KS(eV) = -117980.1181
siesta: Atomic forces (eV/Ang):
1 -0.271826 0.226439 0.011292
2 0.069534 -0.100801 -0.020646
3 0.200838 0.002671 -0.014008
4 0.135536 0.055075 0.044242
5 -0.108826 0.093844 0.087031
6 -0.112491 -0.028211 -0.007658
7 -0.017329 0.224630 0.085569
8 0.005324 -0.162685 0.063334
9 0.039619 -0.323377 -0.044645
10 -0.130528 0.054705 0.063630
11 -0.109249 0.013011 0.044318
12 0.064172 -0.084628 0.035223
13 -0.065682 0.101639 0.061981
14 -0.014993 -0.050892 0.064100
15 0.098308 0.004046 0.068415
16 -0.027875 0.149789 -0.030477
17 0.006554 0.038635 -0.145349
18 -0.073542 0.033553 0.030840
19 -0.127827 -0.063498 -0.003561
20 0.006687 0.011831 0.062236
21 0.096901 0.304195 0.148100
22 -0.296045 0.120633 -0.693495
23 0.025893 0.009742 -0.027744
24 0.010868 -0.087586 0.113800
25 0.029176 -0.014773 -0.065063
26 0.006604 -0.000453 -0.037442
27 -0.056164 0.078423 -0.068265
28 -0.020855 -0.073485 -0.095760
29 0.002490 0.010384 -0.083056
30 0.010053 -0.160520 -0.016697
31 0.001436 0.016680 -0.056401
32 0.019101 0.012038 0.032077
33 0.029805 -0.004872 -0.072753
34 -0.036162 -0.038842 0.323529
35 -0.025704 0.009902 -0.096150
36 -0.018258 -0.085754 -0.038490
37 0.008596 0.053283 -0.022087
38 0.007785 -0.004099 0.044256
39 0.002109 0.145308 0.052049
40 0.026511 -0.006898 -0.035412
41 -0.010624 -0.005541 0.069790
42 -0.019522 -0.016367 -0.016549
43 -0.016995 0.048442 -0.062176
44 -0.009252 -0.048241 -0.005939
45 -0.010361 0.043739 0.018704
46 0.034517 -0.129052 -0.052811
47 0.017247 0.058144 -0.012111
48 0.001581 -0.112553 0.038394
49 0.071304 0.062416 0.770588
50 0.074725 -0.118044 0.627473
51 0.007021 -0.201028 -0.381943
52 -0.002262 -0.104719 0.573411
53 -0.071633 0.045018 0.566828
54 -0.062801 -0.094018 0.469968
55 -0.011354 0.011374 0.503502
56 0.018774 -0.074229 0.770415
57 0.045313 0.100433 0.601449
58 -0.160737 0.130594 -0.143790
59 -0.043879 0.082418 0.679307
60 0.156837 0.123060 0.066830
61 -0.044986 0.021700 0.150497
62 -0.078971 -0.072376 -0.019245
63 0.036392 0.055031 0.121797
64 0.047084 -0.013955 -0.015385
65 0.017707 0.046143 0.107538
66 0.038993 0.017764 0.240167
67 0.071529 -0.095785 -0.157271
68 0.021438 0.042517 -0.150170
69 -0.100103 -0.071449 -0.132082
70 -0.046946 0.095988 -0.160104
71 0.034572 -0.076943 0.010597
72 0.029618 0.030216 -0.013041
73 0.009978 0.000439 -0.057270
74 0.010602 0.015388 -0.028336
75 -0.006829 -0.002771 -0.050168
76 -0.003639 0.009259 -0.021701
77 0.000630 -0.003799 -0.038591
78 -0.002094 0.008866 0.028702
79 -0.003551 0.016544 0.004335
80 -0.008781 -0.008438 0.009458
81 0.008521 0.014129 -0.004879
82 0.012434 -0.013221 0.007090
83 -0.001776 0.013214 -0.005839
84 -0.002228 -0.011288 0.010846
85 -0.005622 0.033386 0.099239
86 -0.014666 0.044215 0.073538
87 0.002810 0.037328 0.106926
88 0.011373 0.043301 0.084565
89 0.000802 0.031835 0.114607
90 0.000338 0.036546 0.097266
91 -0.000993 -0.035644 -0.107742
92 -0.000971 -0.012857 -0.108630
93 -0.004205 -0.023772 -0.098310
94 -0.001466 -0.010501 -0.099307
95 0.004335 -0.025084 -0.105531
96 0.001963 -0.005277 -0.100329
97 -0.001251 0.023299 0.153075
98 -0.002036 0.019498 0.160978
99 0.001524 0.023869 0.153035
100 0.003478 0.020184 0.160150
101 0.000249 0.021983 0.150509
102 0.000232 0.020513 0.156302
103 0.003471 -0.015373 0.013445
104 0.003033 -0.020417 0.013270
105 -0.002777 -0.015278 0.011905
106 -0.001759 -0.019876 0.011053
107 -0.000249 -0.012136 0.017935
108 -0.000015 -0.018294 0.015662
109 0.001109 -0.170224 -0.167293
110 0.002310 -0.170568 -0.170721
111 -0.000137 -0.169326 -0.168362
112 -0.000417 -0.168791 -0.173341
113 -0.002120 -0.168615 -0.168113
114 -0.002896 -0.170712 -0.170475
115 -0.002330 0.067522 -0.202778
116 -0.002110 0.072271 -0.203436
117 -0.000342 0.067655 -0.200604
118 -0.000735 0.069522 -0.203331
119 0.002340 0.065084 -0.203717
120 0.000939 0.072013 -0.203215
121 -0.000540 0.067385 -0.342394
122 -0.000825 0.066409 -0.338998
123 0.000420 0.068306 -0.336885
124 0.000863 0.067327 -0.335744
125 0.000019 0.067185 -0.349806
126 0.000235 0.064811 -0.350036
127 -0.000057 -0.030003 -0.205364
128 -0.000134 -0.030609 -0.207655
129 0.000065 -0.030851 -0.210311
130 0.000087 -0.031056 -0.209870
131 0.000000 -0.028733 -0.197028
132 -0.000026 -0.028937 -0.196082
133 -0.169292 0.166192 -0.296064
----------------------------------------
Tot -0.737945 0.222804 -0.158865
----------------------------------------
Max 0.770588
Res 0.140413 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.693495 constrained
Stress-tensor-Voigt (kbar): -17.21 -16.68 -6.78 0.11 -0.31 0.34
(Free)E + p*V (eV/cell) -117935.3541
Target enthalpy (eV/cell) -117980.2032
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.850 -0.029 1.638 1.918 1.661 -0.077 -0.145 -0.078
0.006 0.006 0.004 0.006 0.006
2 6.746 1.849 -0.027 1.639 1.899 1.648 -0.077 -0.137 -0.075
0.006 0.006 0.004 0.006 0.007
3 6.742 1.849 -0.027 1.652 1.906 1.624 -0.073 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.723 1.825 -0.022 1.759 1.664 1.731 -0.089 -0.076 -0.096
0.007 0.005 0.003 0.007 0.006
5 6.735 1.849 -0.026 1.640 1.905 1.625 -0.076 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.757 1.855 -0.031 1.627 1.910 1.660 -0.077 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.768 1.845 -0.028 1.640 1.924 1.659 -0.077 -0.146 -0.078
0.006 0.006 0.004 0.006 0.006
8 6.744 1.846 -0.027 1.642 1.902 1.643 -0.078 -0.137 -0.075
0.006 0.006 0.003 0.006 0.006
9 6.734 1.827 -0.024 1.732 1.667 1.772 -0.104 -0.077 -0.086
0.004 0.008 0.003 0.004 0.008
10 6.772 1.854 -0.031 1.675 1.913 1.632 -0.081 -0.145 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.739 1.848 -0.026 1.651 1.900 1.628 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.005 0.007
12 6.728 1.810 -0.015 1.740 1.682 1.738 -0.082 -0.079 -0.091
0.007 0.004 0.003 0.006 0.005
25 6.795 1.860 -0.041 1.749 1.753 1.744 -0.100 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
26 6.793 1.860 -0.040 1.746 1.754 1.744 -0.099 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.786 1.861 -0.040 1.763 1.731 1.739 -0.103 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
28 6.786 1.861 -0.040 1.750 1.730 1.753 -0.098 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.781 1.861 -0.039 1.759 1.728 1.737 -0.101 -0.102 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.789 1.860 -0.040 1.751 1.735 1.751 -0.098 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.799 1.860 -0.041 1.753 1.754 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.782 1.861 -0.039 1.744 1.736 1.747 -0.098 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.791 1.860 -0.040 1.748 1.751 1.742 -0.098 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.805 1.880 -0.051 1.791 1.667 1.784 -0.112 -0.081 -0.110
0.007 0.009 0.007 0.009 0.007
35 6.803 1.861 -0.042 1.753 1.758 1.750 -0.100 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.780 1.861 -0.039 1.748 1.731 1.748 -0.099 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.758 1.750 1.758 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.810 1.855 -0.040 1.763 1.750 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.045 1.779 1.757 1.770 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.767 1.748 1.760 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.814 1.855 -0.041 1.763 1.750 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.815 1.855 -0.041 1.767 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.754 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.758 1.753 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.832 1.857 -0.045 1.769 1.760 1.775 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.809 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.828 1.856 -0.044 1.766 1.762 1.771 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.141 0.327 0.243 1.960 1.976 1.964 1.976 1.951 0.010
0.008 0.010 0.008 0.010 0.230 0.235 0.232
14 11.143 0.328 0.245 1.960 1.974 1.964 1.974 1.949 0.010
0.009 0.011 0.009 0.010 0.228 0.238 0.234
15 11.170 0.370 0.224 1.965 1.976 1.969 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.234 0.210
16 11.166 0.365 0.226 1.959 1.981 1.969 1.975 1.968 0.008
0.006 0.009 0.008 0.009 0.210 0.233 0.238
17 11.168 0.376 0.220 1.965 1.976 1.969 1.982 1.962 0.009
0.008 0.009 0.006 0.009 0.232 0.232 0.213
18 11.155 0.347 0.232 1.958 1.979 1.969 1.974 1.968 0.008
0.007 0.009 0.008 0.009 0.213 0.236 0.236
19 11.131 0.322 0.248 1.950 1.974 1.962 1.973 1.955 0.011
0.009 0.011 0.010 0.011 0.231 0.234 0.229
20 11.177 0.377 0.219 1.970 1.978 1.972 1.978 1.962 0.008
0.007 0.009 0.007 0.008 0.227 0.235 0.219
21 11.144 0.335 0.239 1.944 1.974 1.965 1.977 1.967 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.225
22 11.192 0.356 0.314 1.982 1.976 1.941 1.974 1.983 0.005
0.010 0.007 0.009 0.005 0.218 0.207 0.205
23 11.130 0.314 0.251 1.950 1.973 1.962 1.972 1.956 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.230
24 11.182 0.376 0.222 1.970 1.979 1.972 1.978 1.962 0.008
0.007 0.009 0.006 0.008 0.230 0.236 0.218
37 11.214 0.417 0.195 1.975 1.980 1.974 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
38 11.196 0.385 0.211 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.230
39 11.182 0.316 0.260 1.978 1.978 1.970 1.977 1.973 0.005
0.004 0.007 0.006 0.006 0.225 0.238 0.239
40 11.200 0.390 0.210 1.975 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.229
41 11.202 0.397 0.205 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
42 11.191 0.374 0.217 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.235 0.225 0.230
43 11.185 0.374 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.232
44 11.215 0.406 0.202 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.236
45 11.203 0.395 0.207 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
46 11.184 0.344 0.238 1.975 1.978 1.973 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.233 0.231 0.230
47 11.197 0.387 0.210 1.973 1.978 1.974 1.978 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.224 0.236
48 11.185 0.318 0.258 1.976 1.977 1.971 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.234 0.239 0.231
61 11.169 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.171 0.333 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.142 0.307 0.246 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.219 0.230
67 11.178 0.343 0.232 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.229
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.180 0.345 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.347 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.012 0.605 0.031 0.222 0.196 0.227 0.095 0.090 0.099
0.104 0.074 0.078 0.084 0.108
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0250
* Maximum dynamic memory allocated = 1342 MB
siesta: ==============================
Begin CG move = 35
==============================
outcoor: Atomic coordinates (fractional):
0.48703039 0.42107026 0.37906976 1 1 O
0.48496195 0.91957306 0.37674524 1 2 O
0.98849472 0.16897714 0.37675299 1 3 O
1.01296219 0.65536222 0.38296898 1 4 O
0.65238169 0.16877030 0.37574230 1 5 O
0.65539879 0.67425697 0.38022732 1 6 O
0.81993975 0.42114812 0.37853869 1 7 O
0.82202891 0.91866477 0.37609071 1 8 O
0.15375985 0.44645608 0.38240828 1 9 O
0.15638152 0.91431427 0.38037055 1 10 O
0.31444678 0.17008082 0.37623078 1 11 O
0.30657924 0.65916324 0.38444358 1 12 O
0.65268758 0.33753787 0.36751672 2 13 Zn
0.65211190 0.83790577 0.36746916 2 14 Zn
0.98382570 0.33661547 0.36937241 2 15 Zn
0.99133431 0.83685931 0.36971348 2 16 Zn
0.32198815 0.33791292 0.36976536 2 17 Zn
0.31940931 0.83257531 0.36924575 2 18 Zn
0.48346973 0.08710266 0.36658980 2 19 Zn
0.49315652 0.58723511 0.36945753 2 20 Zn
0.15150312 0.07803986 0.36742965 2 21 Zn
0.12716625 0.57736870 0.35073583 2 22 Zn
0.81979662 0.08680977 0.36582181 2 23 Zn
0.81741887 0.58765358 0.36942397 2 24 Zn
0.65141945 0.33134669 0.32353957 1 25 O
0.65085271 0.82873988 0.32372163 1 26 O
0.98831934 0.33475932 0.32548167 1 27 O
0.98715488 0.82885879 0.32598462 1 28 O
0.31600571 0.33322214 0.32560668 1 29 O
0.31737653 0.82933979 0.32549476 1 30 O
0.48409266 0.08121269 0.32287456 1 31 O
0.48386829 0.58317806 0.32511463 1 32 O
0.15039445 0.08073012 0.32340566 1 33 O
0.15169347 0.58313586 0.31334539 1 34 O
0.81875558 0.08194372 0.32256597 1 35 O
0.82293059 0.58455937 0.32544134 1 36 O
0.81882421 0.41454366 0.31087412 2 37 Zn
0.81864667 0.91260045 0.31097989 2 38 Zn
0.15271241 0.40254650 0.30761693 2 39 Zn
0.15097538 0.91280061 0.31004812 2 40 Zn
0.48301100 0.41344659 0.31023823 2 41 Zn
0.48445772 0.91302392 0.30998666 2 42 Zn
0.65096661 0.16393343 0.30910409 2 43 Zn
0.65184900 0.66224627 0.30945455 2 44 Zn
0.31749970 0.16489689 0.30962300 2 45 Zn
0.32925950 0.67158455 0.30739934 2 46 Zn
0.98481570 0.16667956 0.30942564 2 47 Zn
0.97333105 0.67263002 0.30700552 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16257496 0.59017276 0.39833448 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 36
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.1306 D
Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.2588 -117980.3121 -117980.3972 0.1571 -4.9069
Dipole moment in unit cell = 0.0000 -0.0000 6.0457 D
Electric field for dipole correction = -0.000000 0.000000 -0.001671 Ry/Bohr/e
siesta: 2 -117997.3793 -117979.0411 -117979.1207 0.9788 -3.6076
Dipole moment in unit cell = -0.0000 0.0000 -6.5457 D
Electric field for dipole correction = 0.000000 -0.000000 0.001809 Ry/Bohr/e
siesta: 3 -117980.2019 -117980.3071 -117980.3682 0.0457 -4.9569
Dipole moment in unit cell = -0.0000 0.0000 -6.4615 D
Electric field for dipole correction = 0.000000 -0.000000 0.001786 Ry/Bohr/e
siesta: 4 -117980.2000 -117980.3053 -117980.3898 0.0444 -4.9607
Dipole moment in unit cell = -0.0000 0.0000 -6.4791 D
Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e
siesta: 5 -117980.1980 -117980.3039 -117980.3901 0.0434 -4.9584
Dipole moment in unit cell = -0.0000 0.0000 -6.3010 D
Electric field for dipole correction = 0.000000 -0.000000 0.001742 Ry/Bohr/e
siesta: 6 -117980.1903 -117980.2925 -117980.3775 0.0428 -4.9591
Dipole moment in unit cell = -0.0000 0.0000 -6.1882 D
Electric field for dipole correction = 0.000000 -0.000000 0.001710 Ry/Bohr/e
siesta: 7 -117980.1845 -117980.2713 -117980.3577 0.0270 -4.9473
Dipole moment in unit cell = -0.0000 0.0000 -5.9579 D
Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e
siesta: 8 -117980.1841 -117980.2432 -117980.3282 0.0199 -4.9398
Dipole moment in unit cell = -0.0000 0.0000 -5.9782 D
Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e
siesta: 9 -117980.1867 -117980.2301 -117980.3164 0.0168 -4.9289
Dipole moment in unit cell = -0.0000 0.0000 -5.9442 D
Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e
siesta: 10 -117980.1870 -117980.2140 -117980.2986 0.0139 -4.9234
Dipole moment in unit cell = -0.0000 0.0000 -5.9781 D
Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e
siesta: 11 -117980.1879 -117980.2026 -117980.2872 0.0171 -4.9182
Dipole moment in unit cell = -0.0000 0.0000 -6.0369 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 12 -117980.1865 -117980.1952 -117980.2787 0.0165 -4.9194
Dipole moment in unit cell = -0.0000 0.0000 -6.0525 D
Electric field for dipole correction = 0.000000 -0.000000 0.001673 Ry/Bohr/e
siesta: 13 -117980.1853 -117980.1857 -117980.2686 0.0163 -4.9243
Dipole moment in unit cell = -0.0000 0.0000 -6.0886 D
Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e
siesta: 14 -117980.1833 -117980.1787 -117980.2620 0.0130 -4.9312
Dipole moment in unit cell = -0.0000 0.0000 -6.1265 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 15 -117980.1827 -117980.1750 -117980.2590 0.0064 -4.9308
Dipole moment in unit cell = -0.0000 0.0000 -6.1201 D
Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e
siesta: 16 -117980.1822 -117980.1744 -117980.2584 0.0069 -4.9314
Dipole moment in unit cell = -0.0000 0.0000 -6.1240 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 17 -117980.1819 -117980.1745 -117980.2588 0.0035 -4.9342
Dipole moment in unit cell = -0.0000 0.0000 -6.1230 D
Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e
siesta: 18 -117980.1817 -117980.1746 -117980.2591 0.0018 -4.9355
Dipole moment in unit cell = -0.0000 0.0000 -6.1266 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 19 -117980.1815 -117980.1755 -117980.2601 0.0015 -4.9368
Dipole moment in unit cell = -0.0000 0.0000 -6.1251 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 20 -117980.1815 -117980.1754 -117980.2600 0.0016 -4.9370
Dipole moment in unit cell = -0.0000 0.0000 -6.1193 D
Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e
siesta: 21 -117980.1815 -117980.1761 -117980.2607 0.0017 -4.9372
Dipole moment in unit cell = -0.0000 0.0000 -6.1184 D
Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e
siesta: 22 -117980.1815 -117980.1764 -117980.2611 0.0014 -4.9374
Dipole moment in unit cell = -0.0000 0.0000 -6.1199 D
Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e
siesta: 23 -117980.1815 -117980.1781 -117980.2628 0.0010 -4.9371
Dipole moment in unit cell = -0.0000 0.0000 -6.1195 D
Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e
siesta: 24 -117980.1815 -117980.1787 -117980.2633 0.0009 -4.9369
Dipole moment in unit cell = -0.0000 0.0000 -6.1130 D
Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e
siesta: 25 -117980.1816 -117980.1791 -117980.2638 0.0007 -4.9365
Dipole moment in unit cell = -0.0000 0.0000 -6.1121 D
Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e
siesta: 26 -117980.1815 -117980.1792 -117980.2638 0.0007 -4.9365
Dipole moment in unit cell = -0.0000 0.0000 -6.1145 D
Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e
siesta: 27 -117980.1815 -117980.1799 -117980.2646 0.0003 -4.9360
Dipole moment in unit cell = -0.0000 0.0000 -6.1148 D
Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e
siesta: E_KS(eV) = -117980.1799
siesta: Atomic forces (eV/Ang):
1 -0.001557 0.027845 0.010410
2 -0.012301 0.040186 -0.030022
3 -0.046076 0.049448 -0.067127
4 -0.000170 0.195085 -0.180381
5 -0.034981 0.056220 0.009903
6 0.030236 -0.081317 -0.018415
7 -0.059734 0.064970 -0.021173
8 -0.059458 0.029733 -0.011513
9 -0.016223 -0.185993 -0.127155
10 -0.026765 0.198849 0.065890
11 0.055102 -0.004676 0.049658
12 0.166391 0.189744 -0.127530
13 -0.096925 0.082268 0.108853
14 -0.003012 0.020329 -0.001834
15 0.134975 -0.024591 0.056605
16 -0.073311 -0.026666 -0.118405
17 -0.135594 0.010405 -0.200969
18 -0.033297 -0.168522 0.027532
19 0.003599 -0.007344 0.012643
20 -0.042360 0.045288 0.005115
21 -0.006157 0.107119 0.073563
22 -0.148785 -0.057156 0.491858
23 -0.004194 0.043545 0.114066
24 -0.140290 -0.009885 0.103228
25 -0.028313 0.021499 0.029359
26 0.018545 0.006177 -0.011051
27 -0.064706 0.085438 0.016819
28 0.000718 -0.122321 -0.084351
29 0.028742 -0.005131 -0.074121
30 -0.045437 -0.075733 -0.021748
31 0.005470 -0.015997 -0.036299
32 -0.049191 -0.023033 -0.016907
33 0.017641 -0.050328 -0.037220
34 0.091598 -0.028090 -0.337863
35 -0.009432 0.004657 -0.050854
36 0.004643 -0.041290 0.025594
37 -0.023825 -0.015300 -0.019039
38 -0.010241 0.010242 -0.080486
39 -0.024617 -0.035291 0.026384
40 0.082142 0.013606 -0.021388
41 0.108952 0.063604 0.076631
42 -0.059670 -0.025612 0.004060
43 -0.024389 0.010590 -0.036172
44 -0.037602 -0.019491 0.033233
45 -0.029997 0.036243 -0.026706
46 0.156193 -0.060548 0.037983
47 0.044764 0.112241 0.018038
48 -0.111420 0.022317 -0.021202
49 0.071743 0.073687 0.724962
50 0.075321 -0.122565 0.664732
51 0.009777 -0.202077 -0.427280
52 0.002748 -0.110987 0.566690
53 -0.077257 0.049502 0.597846
54 -0.065440 -0.096535 0.471903
55 -0.012664 0.014097 0.476586
56 0.020182 -0.078794 0.759356
57 0.044848 0.108854 0.577649
58 -0.171361 0.134120 -0.185827
59 -0.041891 0.087804 0.677790
60 0.163513 0.121860 0.002483
61 -0.042710 0.004159 0.159684
62 -0.080217 -0.072316 -0.030319
63 0.031236 0.055855 0.124744
64 0.052290 -0.028017 -0.019858
65 0.020385 0.047640 0.115275
66 0.035452 0.014078 0.232564
67 0.079412 -0.099448 -0.158384
68 0.021730 0.052858 -0.150791
69 -0.097914 -0.075971 -0.131262
70 -0.061563 0.109590 -0.154439
71 0.024713 -0.073587 0.015681
72 0.044196 0.043768 -0.005825
73 0.009773 0.002823 -0.061498
74 0.010901 0.015634 -0.027452
75 -0.006466 -0.003151 -0.051882
76 -0.003884 0.011350 -0.021551
77 0.000526 -0.004130 -0.040513
78 -0.002070 0.010077 0.031380
79 -0.004587 0.017429 0.000702
80 -0.008709 -0.010139 0.010453
81 0.008471 0.015398 -0.004848
82 0.014651 -0.015161 0.003307
83 -0.000619 0.013441 -0.007115
84 -0.004234 -0.013206 0.007575
85 -0.006165 0.032334 0.100396
86 -0.015367 0.046041 0.073181
87 0.002741 0.037652 0.108807
88 0.012019 0.043373 0.083092
89 0.001343 0.031162 0.115243
90 0.000326 0.037637 0.096914
91 -0.000103 -0.037152 -0.107511
92 -0.002316 -0.012448 -0.107738
93 -0.004616 -0.024386 -0.098178
94 -0.001312 -0.010111 -0.096068
95 0.003847 -0.026147 -0.103998
96 0.003112 -0.004969 -0.099595
97 -0.001284 0.023213 0.152378
98 -0.002172 0.019447 0.161069
99 0.001615 0.024095 0.152459
100 0.003593 0.019801 0.159938
101 0.000122 0.022088 0.149793
102 0.000237 0.020286 0.155969
103 0.003546 -0.015216 0.013299
104 0.003009 -0.020466 0.012588
105 -0.002729 -0.015063 0.011619
106 -0.001940 -0.019978 0.010722
107 -0.000376 -0.011842 0.017832
108 0.000161 -0.018380 0.015208
109 0.001129 -0.170220 -0.167107
110 0.002439 -0.170696 -0.170745
111 -0.000088 -0.169406 -0.168138
112 -0.000487 -0.168871 -0.173529
113 -0.002156 -0.168779 -0.167787
114 -0.002922 -0.170739 -0.170516
115 -0.002337 0.067446 -0.202753
116 -0.002172 0.072520 -0.203273
117 -0.000388 0.067597 -0.200516
118 -0.000639 0.069745 -0.203179
119 0.002407 0.065006 -0.203543
120 0.000936 0.072291 -0.203304
121 -0.000541 0.067459 -0.342458
122 -0.000829 0.066403 -0.338954
123 0.000444 0.068376 -0.336907
124 0.000877 0.067304 -0.335727
125 -0.000003 0.067262 -0.349834
126 0.000254 0.064804 -0.349989
127 -0.000061 -0.029993 -0.205388
128 -0.000141 -0.030617 -0.207659
129 0.000063 -0.030847 -0.210329
130 0.000092 -0.031071 -0.209884
131 -0.000001 -0.028721 -0.197047
132 -0.000028 -0.028945 -0.196091
133 0.074981 -0.114687 -0.079096
----------------------------------------
Tot -0.381915 0.104858 -0.256326
----------------------------------------
Max 0.759356
Res 0.134350 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.491858 constrained
Stress-tensor-Voigt (kbar): -17.62 -16.70 -7.26 -0.03 -0.33 0.26
(Free)E + p*V (eV/cell) -117934.4042
Target enthalpy (eV/cell) -117980.2645
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.766 1.849 -0.029 1.638 1.917 1.663 -0.077 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.746 1.848 -0.027 1.639 1.897 1.650 -0.077 -0.137 -0.075
0.006 0.006 0.004 0.006 0.007
3 6.739 1.849 -0.027 1.654 1.903 1.621 -0.073 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.737 1.827 -0.024 1.764 1.671 1.739 -0.091 -0.078 -0.099
0.007 0.005 0.003 0.007 0.006
5 6.730 1.850 -0.026 1.640 1.897 1.625 -0.076 -0.136 -0.074
0.007 0.006 0.004 0.006 0.006
6 6.757 1.855 -0.031 1.624 1.910 1.662 -0.076 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.767 1.846 -0.028 1.639 1.922 1.660 -0.076 -0.146 -0.078
0.006 0.006 0.004 0.006 0.006
8 6.746 1.847 -0.027 1.643 1.903 1.642 -0.079 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.735 1.824 -0.023 1.728 1.677 1.769 -0.102 -0.079 -0.086
0.004 0.007 0.003 0.004 0.008
10 6.774 1.853 -0.032 1.677 1.913 1.632 -0.082 -0.145 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.742 1.847 -0.027 1.652 1.904 1.627 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
12 6.731 1.808 -0.013 1.739 1.687 1.736 -0.081 -0.079 -0.091
0.007 0.004 0.002 0.006 0.005
25 6.794 1.860 -0.041 1.748 1.754 1.743 -0.100 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
26 6.792 1.860 -0.040 1.745 1.755 1.743 -0.099 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.787 1.861 -0.040 1.761 1.736 1.738 -0.103 -0.104 -0.095
0.006 0.007 0.006 0.007 0.006
28 6.786 1.861 -0.040 1.748 1.733 1.752 -0.098 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.783 1.861 -0.039 1.760 1.732 1.736 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.787 1.860 -0.040 1.749 1.734 1.751 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.798 1.860 -0.041 1.753 1.754 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.780 1.861 -0.039 1.743 1.735 1.745 -0.098 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.789 1.860 -0.040 1.746 1.752 1.739 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.816 1.884 -0.055 1.797 1.670 1.786 -0.115 -0.079 -0.113
0.007 0.009 0.007 0.009 0.007
35 6.805 1.861 -0.043 1.752 1.760 1.751 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.782 1.861 -0.039 1.748 1.734 1.746 -0.098 -0.103 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.751 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.808 1.855 -0.040 1.761 1.751 1.755 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.835 1.857 -0.045 1.780 1.757 1.770 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.767 1.748 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.813 1.855 -0.041 1.762 1.750 1.762 -0.102 -0.104 -0.103
0.007 0.007 0.006 0.008 0.006
54 6.815 1.855 -0.041 1.767 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.759 1.758 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.758 1.754 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.832 1.857 -0.045 1.770 1.760 1.775 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.809 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.829 1.856 -0.044 1.767 1.762 1.772 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.148 0.336 0.238 1.961 1.976 1.964 1.976 1.953 0.010
0.008 0.010 0.008 0.010 0.230 0.234 0.232
14 11.140 0.325 0.247 1.961 1.974 1.963 1.974 1.947 0.010
0.009 0.011 0.009 0.010 0.228 0.238 0.234
15 11.171 0.372 0.223 1.964 1.976 1.970 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.211
16 11.163 0.361 0.230 1.960 1.981 1.969 1.974 1.967 0.008
0.006 0.009 0.008 0.009 0.208 0.233 0.239
17 11.160 0.369 0.223 1.964 1.976 1.968 1.981 1.962 0.009
0.008 0.009 0.006 0.009 0.231 0.231 0.213
18 11.156 0.350 0.230 1.959 1.979 1.969 1.974 1.968 0.008
0.007 0.009 0.008 0.009 0.214 0.236 0.236
19 11.134 0.327 0.245 1.951 1.974 1.963 1.974 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
20 11.170 0.369 0.223 1.970 1.978 1.972 1.978 1.960 0.008
0.007 0.009 0.007 0.009 0.226 0.235 0.219
21 11.143 0.333 0.241 1.943 1.974 1.965 1.977 1.967 0.010
0.009 0.011 0.008 0.011 0.233 0.236 0.226
22 11.189 0.348 0.325 1.982 1.977 1.939 1.972 1.983 0.005
0.010 0.007 0.009 0.005 0.218 0.203 0.205
23 11.138 0.324 0.246 1.952 1.974 1.963 1.972 1.958 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.231
24 11.180 0.373 0.224 1.971 1.979 1.972 1.978 1.962 0.008
0.007 0.009 0.006 0.008 0.230 0.235 0.218
37 11.211 0.412 0.198 1.975 1.980 1.974 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
38 11.197 0.386 0.211 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.230
39 11.178 0.307 0.266 1.978 1.977 1.970 1.977 1.974 0.005
0.004 0.007 0.006 0.006 0.224 0.239 0.240
40 11.202 0.394 0.208 1.975 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.229
41 11.204 0.400 0.204 1.976 1.979 1.974 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.225 0.235
42 11.191 0.376 0.216 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
43 11.183 0.372 0.217 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.232
44 11.214 0.404 0.203 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.236
45 11.203 0.394 0.207 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
46 11.182 0.339 0.241 1.975 1.978 1.972 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.233 0.232 0.229
47 11.196 0.387 0.210 1.973 1.979 1.974 1.978 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.224 0.235
48 11.184 0.306 0.267 1.976 1.977 1.971 1.978 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.241 0.230
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
65 11.170 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.141 0.307 0.247 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.218 0.230
67 11.179 0.343 0.232 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.180 0.345 0.231 1.975 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.998 0.575 0.032 0.222 0.204 0.222 0.095 0.089 0.099
0.106 0.077 0.078 0.090 0.111
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1345 MB
siesta: ==============================
Begin CG move = 36
==============================
outcoor: Atomic coordinates (fractional):
0.48720631 0.42096767 0.37908021 1 1 O
0.48494947 0.91970436 0.37676237 1 2 O
0.98832467 0.16898390 0.37675180 1 3 O
1.01309476 0.65544727 0.38303793 1 4 O
0.65245599 0.16876343 0.37573170 1 5 O
0.65550850 0.67427536 0.38022092 1 6 O
0.81996765 0.42106914 0.37848187 1 7 O
0.82203971 0.91875176 0.37606073 1 8 O
0.15390532 0.44657197 0.38251809 1 9 O
0.15637377 0.91438196 0.38036234 1 10 O
0.31453048 0.17004378 0.37622303 1 11 O
0.30661183 0.65935635 0.38440379 1 12 O
0.65270489 0.33749243 0.36751669 2 13 Zn
0.65209112 0.83795840 0.36745479 2 14 Zn
0.98389666 0.33658863 0.36937733 2 15 Zn
0.99132009 0.83666953 0.36970650 2 16 Zn
0.32195314 0.33790425 0.36976219 2 17 Zn
0.31944702 0.83266112 0.36923806 2 18 Zn
0.48356679 0.08715435 0.36659189 2 19 Zn
0.49322180 0.58720458 0.36943799 2 20 Zn
0.15141924 0.07800974 0.36741158 2 21 Zn
0.12764872 0.57724233 0.35090326 2 22 Zn
0.81976920 0.08681703 0.36584199 2 23 Zn
0.81741501 0.58766055 0.36941839 2 24 Zn
0.65135823 0.33134070 0.32355883 1 25 O
0.65085019 0.82875795 0.32372189 1 26 O
0.98834226 0.33466193 0.32550885 1 27 O
0.98714063 0.82884721 0.32598463 1 28 O
0.31604464 0.33318745 0.32560781 1 29 O
0.31734383 0.82943072 0.32549533 1 30 O
0.48409432 0.08117557 0.32287979 1 31 O
0.48381635 0.58313525 0.32510276 1 32 O
0.15038990 0.08068911 0.32341359 1 33 O
0.15170011 0.58308124 0.31341035 1 34 O
0.81875971 0.08190605 0.32257956 1 35 O
0.82290030 0.58458079 0.32545135 1 36 O
0.81881882 0.41447338 0.31089086 2 37 Zn
0.81863840 0.91260340 0.31094999 2 38 Zn
0.15267047 0.40249824 0.30762289 2 39 Zn
0.15097619 0.91279926 0.31005007 2 40 Zn
0.48306812 0.41346364 0.31022196 2 41 Zn
0.48443421 0.91301791 0.30998592 2 42 Zn
0.65097097 0.16389821 0.30911443 2 43 Zn
0.65183250 0.66225690 0.30946230 2 44 Zn
0.31749640 0.16484566 0.30961789 2 45 Zn
0.32924148 0.67161636 0.30741662 2 46 Zn
0.98481749 0.16661449 0.30943243 2 47 Zn
0.97334836 0.67263000 0.30701453 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16291717 0.59024849 0.39846844 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 37
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -5.9710 D
Electric field for dipole correction = 0.000000 -0.000000 0.001650 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.1830 -117980.1633 -117980.2479 0.0082 -4.9353
Dipole moment in unit cell = -0.0000 0.0000 -8.8374 D
Electric field for dipole correction = 0.000000 -0.000000 0.002443 Ry/Bohr/e
siesta: 2 -117980.6073 -117980.1183 -117980.2049 0.2864 -4.5336
Dipole moment in unit cell = -0.0000 0.0000 -6.1198 D
Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e
siesta: 3 -117980.1840 -117980.1628 -117980.2349 0.0052 -4.9228
Dipole moment in unit cell = -0.0000 0.0000 -6.0865 D
Electric field for dipole correction = 0.000000 -0.000000 0.001682 Ry/Bohr/e
siesta: 4 -117980.1833 -117980.1631 -117980.2466 0.0046 -4.9261
Dipole moment in unit cell = -0.0000 0.0000 -6.0789 D
Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e
siesta: 5 -117980.1831 -117980.1641 -117980.2482 0.0042 -4.9286
Dipole moment in unit cell = -0.0000 0.0000 -6.0710 D
Electric field for dipole correction = 0.000000 -0.000000 0.001678 Ry/Bohr/e
siesta: 6 -117980.1829 -117980.1645 -117980.2489 0.0041 -4.9300
Dipole moment in unit cell = -0.0000 0.0000 -6.0894 D
Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e
siesta: 7 -117980.1826 -117980.1690 -117980.2535 0.0021 -4.9331
Dipole moment in unit cell = -0.0000 0.0000 -6.0947 D
Electric field for dipole correction = 0.000000 -0.000000 0.001685 Ry/Bohr/e
siesta: 8 -117980.1824 -117980.1720 -117980.2565 0.0025 -4.9348
Dipole moment in unit cell = -0.0000 0.0000 -6.1064 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: 9 -117980.1824 -117980.1739 -117980.2586 0.0014 -4.9350
Dipole moment in unit cell = -0.0000 0.0000 -6.1068 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: 10 -117980.1822 -117980.1772 -117980.2619 0.0008 -4.9345
Dipole moment in unit cell = -0.0000 0.0000 -6.1088 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: 11 -117980.1823 -117980.1780 -117980.2628 0.0009 -4.9345
Dipole moment in unit cell = -0.0000 0.0000 -6.0973 D
Electric field for dipole correction = 0.000000 -0.000000 0.001685 Ry/Bohr/e
siesta: 12 -117980.1823 -117980.1809 -117980.2657 0.0007 -4.9342
Dipole moment in unit cell = -0.0000 0.0000 -6.0984 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 13 -117980.1824 -117980.1813 -117980.2660 0.0006 -4.9338
Dipole moment in unit cell = -0.0000 0.0000 -6.0941 D
Electric field for dipole correction = 0.000000 -0.000000 0.001684 Ry/Bohr/e
siesta: 14 -117980.1823 -117980.1818 -117980.2665 0.0003 -4.9339
Dipole moment in unit cell = -0.0000 0.0000 -6.0952 D
Electric field for dipole correction = 0.000000 -0.000000 0.001685 Ry/Bohr/e
siesta: E_KS(eV) = -117980.1819
siesta: Atomic forces (eV/Ang):
1 -0.030217 0.047625 0.010270
2 -0.003551 0.026642 -0.029436
3 -0.022148 0.043994 -0.062229
4 0.019495 0.176772 -0.157323
5 -0.042441 0.059807 0.017829
6 0.015299 -0.075953 -0.017110
7 -0.054984 0.081461 -0.012160
8 -0.052177 0.010633 -0.003166
9 -0.011761 -0.198315 -0.128587
10 -0.038553 0.183731 0.065296
11 0.037728 -0.003190 0.048854
12 0.155371 0.165181 -0.110316
13 -0.093209 0.084325 0.104067
14 -0.003195 0.010722 0.004875
15 0.128079 -0.021125 0.057873
16 -0.067197 0.001384 -0.108027
17 -0.119161 0.015304 -0.194698
18 -0.037400 -0.146158 0.025499
19 -0.010897 -0.013800 0.010186
20 -0.035604 0.041756 0.011565
21 0.001473 0.127442 0.081875
22 -0.128228 -0.039762 0.325447
23 -0.004079 0.040498 0.099239
24 -0.120879 -0.015179 0.105892
25 -0.022311 0.017182 0.019790
26 0.017289 0.005530 -0.013773
27 -0.063851 0.085028 0.010306
28 -0.001505 -0.117143 -0.085456
29 0.025715 -0.003485 -0.075328
30 -0.039560 -0.085028 -0.021104
31 0.005462 -0.012406 -0.038007
32 -0.042424 -0.019244 -0.012090
33 0.018932 -0.045661 -0.040891
34 0.075632 -0.028207 -0.261940
35 -0.011330 0.005270 -0.055652
36 0.002197 -0.045703 0.019740
37 -0.023023 -0.007097 -0.026469
38 -0.008244 0.007637 -0.046553
39 -0.021616 -0.019959 0.028572
40 0.076313 0.011462 -0.022771
41 0.095112 0.054610 0.078309
42 -0.054846 -0.024823 0.002058
43 -0.022658 0.016270 -0.036820
44 -0.034575 -0.022380 0.029714
45 -0.028105 0.034921 -0.023318
46 0.143448 -0.066928 0.027913
47 0.042718 0.105842 0.015425
48 -0.099909 0.007224 -0.015241
49 0.071669 0.072447 0.730146
50 0.075253 -0.122109 0.661336
51 0.009490 -0.202008 -0.422363
52 0.002280 -0.110362 0.567582
53 -0.076621 0.048962 0.594936
54 -0.065183 -0.096249 0.471895
55 -0.012540 0.013874 0.479828
56 0.020019 -0.078354 0.760689
57 0.044906 0.108024 0.580398
58 -0.170165 0.133678 -0.181279
59 -0.042065 0.087250 0.678206
60 0.162845 0.121975 0.009490
61 -0.042941 0.005961 0.158574
62 -0.080073 -0.072345 -0.029343
63 0.031795 0.055761 0.124216
64 0.051764 -0.026533 -0.019595
65 0.020066 0.047479 0.114280
66 0.035793 0.014470 0.233377
67 0.078567 -0.099019 -0.158516
68 0.021689 0.051781 -0.150920
69 -0.098165 -0.075472 -0.131581
70 -0.060050 0.108122 -0.155202
71 0.025760 -0.073917 0.014939
72 0.042682 0.042313 -0.006790
73 0.009763 0.002553 -0.060814
74 0.010857 0.015602 -0.027323
75 -0.006523 -0.003093 -0.051406
76 -0.003863 0.011113 -0.021277
77 0.000564 -0.004088 -0.040054
78 -0.002026 0.009927 0.031349
79 -0.004505 0.017342 0.001379
80 -0.008719 -0.009972 0.010647
81 0.008498 0.015262 -0.004623
82 0.014431 -0.014935 0.003956
83 -0.000771 0.013411 -0.006718
84 -0.004060 -0.013008 0.008179
85 -0.006124 0.032430 0.100012
86 -0.015291 0.045887 0.072997
87 0.002744 0.037602 0.108326
88 0.011935 0.043382 0.082996
89 0.001305 0.031225 0.114901
90 0.000338 0.037551 0.096694
91 -0.000201 -0.036984 -0.107756
92 -0.002195 -0.012481 -0.108046
93 -0.004573 -0.024313 -0.098418
94 -0.001319 -0.010142 -0.096610
95 0.003905 -0.026043 -0.104400
96 0.003001 -0.005002 -0.099902
97 -0.001267 0.023245 0.152654
98 -0.002155 0.019438 0.161263
99 0.001618 0.024086 0.152708
100 0.003581 0.019847 0.160163
101 0.000115 0.022093 0.150067
102 0.000227 0.020309 0.156211
103 0.003539 -0.015242 0.013491
104 0.003015 -0.020480 0.012825
105 -0.002736 -0.015088 0.011839
106 -0.001929 -0.019970 0.010923
107 -0.000352 -0.011895 0.018033
108 0.000138 -0.018382 0.015417
109 0.001130 -0.170206 -0.167227
110 0.002430 -0.170676 -0.170838
111 -0.000097 -0.169385 -0.168258
112 -0.000484 -0.168859 -0.173603
113 -0.002153 -0.168749 -0.167922
114 -0.002923 -0.170731 -0.170609
115 -0.002335 0.067444 -0.202814
116 -0.002165 0.072491 -0.203333
117 -0.000381 0.067592 -0.200580
118 -0.000647 0.069719 -0.203237
119 0.002402 0.065008 -0.203623
120 0.000940 0.072259 -0.203337
121 -0.000545 0.067433 -0.342556
122 -0.000830 0.066377 -0.339060
123 0.000435 0.068351 -0.337012
124 0.000888 0.067276 -0.335829
125 -0.000004 0.067237 -0.349933
126 0.000254 0.064775 -0.350094
127 -0.000061 -0.029976 -0.205264
128 -0.000141 -0.030601 -0.207538
129 0.000064 -0.030830 -0.210205
130 0.000091 -0.031055 -0.209761
131 -0.000000 -0.028705 -0.196923
132 -0.000028 -0.028930 -0.195970
133 0.044221 -0.086723 -0.105400
----------------------------------------
Tot -0.391574 0.124156 -0.274810
----------------------------------------
Max 0.760689
Res 0.131779 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.325447 constrained
Stress-tensor-Voigt (kbar): -17.58 -16.69 -7.21 -0.01 -0.34 0.27
(Free)E + p*V (eV/cell) -117934.5138
Target enthalpy (eV/cell) -117980.2666
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.766 1.849 -0.029 1.638 1.917 1.663 -0.077 -0.145 -0.078
0.006 0.006 0.004 0.006 0.006
2 6.746 1.848 -0.027 1.639 1.897 1.650 -0.077 -0.137 -0.075
0.006 0.006 0.004 0.006 0.007
3 6.740 1.849 -0.027 1.654 1.904 1.621 -0.073 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.735 1.826 -0.024 1.764 1.670 1.738 -0.091 -0.078 -0.099
0.007 0.005 0.003 0.007 0.006
5 6.731 1.850 -0.026 1.640 1.898 1.625 -0.076 -0.136 -0.074
0.007 0.006 0.004 0.006 0.006
6 6.757 1.855 -0.031 1.624 1.910 1.662 -0.076 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.767 1.846 -0.028 1.639 1.922 1.660 -0.076 -0.146 -0.078
0.006 0.006 0.004 0.006 0.006
8 6.746 1.846 -0.027 1.643 1.903 1.642 -0.079 -0.137 -0.074
0.006 0.006 0.003 0.006 0.006
9 6.734 1.824 -0.023 1.729 1.676 1.769 -0.103 -0.079 -0.086
0.004 0.007 0.003 0.004 0.008
10 6.774 1.853 -0.032 1.677 1.913 1.632 -0.082 -0.145 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.742 1.847 -0.027 1.652 1.904 1.627 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.005 0.007
12 6.731 1.808 -0.014 1.739 1.687 1.736 -0.081 -0.079 -0.091
0.007 0.004 0.002 0.006 0.005
25 6.794 1.860 -0.041 1.749 1.754 1.743 -0.100 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
26 6.792 1.860 -0.040 1.745 1.755 1.743 -0.099 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.787 1.861 -0.040 1.762 1.735 1.738 -0.103 -0.104 -0.095
0.006 0.007 0.006 0.007 0.006
28 6.786 1.861 -0.040 1.749 1.733 1.752 -0.098 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.783 1.861 -0.039 1.760 1.731 1.736 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.787 1.860 -0.040 1.749 1.734 1.751 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.798 1.860 -0.041 1.753 1.754 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.780 1.861 -0.039 1.743 1.735 1.746 -0.098 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.789 1.860 -0.040 1.747 1.752 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.815 1.884 -0.055 1.797 1.670 1.786 -0.115 -0.079 -0.112
0.007 0.009 0.007 0.009 0.007
35 6.805 1.861 -0.043 1.752 1.760 1.751 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.782 1.861 -0.039 1.748 1.733 1.746 -0.098 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.751 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.808 1.855 -0.040 1.762 1.751 1.755 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.835 1.857 -0.045 1.780 1.757 1.770 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.767 1.748 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.813 1.855 -0.041 1.762 1.750 1.762 -0.102 -0.104 -0.103
0.007 0.007 0.006 0.008 0.006
54 6.815 1.855 -0.041 1.767 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.759 1.757 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.758 1.754 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.832 1.857 -0.045 1.770 1.760 1.775 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.809 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.829 1.856 -0.044 1.767 1.762 1.772 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.147 0.335 0.239 1.961 1.976 1.964 1.976 1.953 0.010
0.008 0.010 0.008 0.010 0.230 0.234 0.232
14 11.141 0.326 0.247 1.961 1.974 1.963 1.974 1.948 0.010
0.009 0.011 0.009 0.010 0.228 0.238 0.234
15 11.171 0.371 0.223 1.964 1.976 1.970 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.211
16 11.164 0.361 0.230 1.960 1.981 1.969 1.975 1.967 0.008
0.006 0.009 0.008 0.009 0.209 0.233 0.239
17 11.161 0.369 0.223 1.964 1.976 1.968 1.981 1.962 0.009
0.008 0.009 0.006 0.009 0.231 0.231 0.213
18 11.156 0.350 0.230 1.958 1.979 1.969 1.974 1.968 0.008
0.007 0.009 0.008 0.009 0.213 0.236 0.236
19 11.134 0.326 0.245 1.951 1.974 1.963 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
20 11.171 0.370 0.222 1.970 1.978 1.972 1.978 1.960 0.008
0.007 0.009 0.007 0.009 0.226 0.235 0.219
21 11.143 0.334 0.241 1.943 1.974 1.965 1.977 1.967 0.010
0.009 0.011 0.008 0.011 0.233 0.236 0.226
22 11.189 0.349 0.323 1.982 1.976 1.940 1.973 1.983 0.005
0.010 0.007 0.009 0.005 0.218 0.204 0.205
23 11.137 0.323 0.247 1.952 1.974 1.963 1.972 1.958 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.231
24 11.180 0.373 0.223 1.971 1.979 1.972 1.978 1.962 0.008
0.007 0.009 0.006 0.008 0.230 0.235 0.218
37 11.212 0.412 0.198 1.975 1.980 1.974 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
38 11.197 0.386 0.211 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.230
39 11.179 0.308 0.265 1.978 1.977 1.970 1.977 1.974 0.005
0.004 0.007 0.006 0.006 0.224 0.239 0.240
40 11.202 0.393 0.208 1.975 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.229
41 11.204 0.399 0.204 1.976 1.979 1.974 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.225 0.235
42 11.191 0.376 0.216 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
43 11.183 0.372 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.232
44 11.214 0.404 0.203 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.236
45 11.203 0.394 0.207 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
46 11.182 0.339 0.241 1.975 1.978 1.972 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.233 0.232 0.229
47 11.197 0.387 0.210 1.973 1.979 1.974 1.978 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.224 0.235
48 11.184 0.308 0.266 1.976 1.977 1.971 1.978 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.241 0.230
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
65 11.170 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.141 0.307 0.247 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.218 0.230
67 11.179 0.343 0.232 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.180 0.345 0.231 1.975 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.000 0.578 0.032 0.222 0.203 0.223 0.095 0.089 0.099
0.105 0.076 0.078 0.089 0.111
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0224
* Maximum dynamic memory allocated = 1349 MB
siesta: ==============================
Begin CG move = 37
==============================
outcoor: Atomic coordinates (fractional):
0.48583601 0.42201986 0.37904022 1 1 O
0.48498563 0.91917055 0.37659678 1 2 O
0.98909887 0.16935196 0.37662424 1 3 O
1.01251511 0.65658187 0.38228743 1 4 O
0.65155923 0.16935932 0.37583330 1 5 O
0.65501981 0.67346110 0.38022199 1 6 O
0.81921251 0.42229493 0.37879357 1 7 O
0.82141630 0.91833301 0.37623223 1 8 O
0.15291397 0.44404218 0.38158672 1 9 O
0.15600672 0.91568444 0.38055243 1 10 O
0.31443687 0.17023448 0.37637484 1 11 O
0.30808293 0.65974058 0.38440177 1 12 O
0.65160308 0.33854525 0.36774200 2 13 Zn
0.65218054 0.83774483 0.36755080 2 14 Zn
0.98484704 0.33655223 0.36947327 2 15 Zn
0.99068458 0.83781128 0.36951429 2 16 Zn
0.32088448 0.33809782 0.36935979 2 17 Zn
0.31882192 0.83079428 0.36933896 2 18 Zn
0.48287264 0.08671880 0.36660154 2 19 Zn
0.49245195 0.58777370 0.36957928 2 20 Zn
0.15193399 0.07937162 0.36769623 2 21 Zn
0.12340469 0.57762504 0.35061147 2 22 Zn
0.81988862 0.08714970 0.36593666 2 23 Zn
0.81614265 0.58747818 0.36968068 2 24 Zn
0.65148327 0.33153574 0.32348710 1 25 O
0.65105045 0.82870178 0.32369053 1 26 O
0.98752174 0.33603037 0.32536946 1 27 O
0.98720928 0.82782897 0.32579967 1 28 O
0.31608865 0.33336148 0.32543810 1 29 O
0.31711442 0.82810072 0.32544630 1 30 O
0.48414297 0.08128126 0.32276644 1 31 O
0.48367069 0.58321130 0.32514723 1 32 O
0.15061985 0.08050929 0.32327798 1 33 O
0.15247107 0.58314435 0.31245720 1 34 O
0.81861369 0.08217905 0.32237831 1 35 O
0.82310403 0.58402921 0.32543451 1 36 O
0.81860415 0.41482562 0.31073399 2 37 Zn
0.81859921 0.91265675 0.31102708 2 38 Zn
0.15268832 0.40260007 0.30764926 2 39 Zn
0.15178914 0.91291367 0.30998920 2 40 Zn
0.48374759 0.41386899 0.31048818 2 41 Zn
0.48398633 0.91282331 0.30999478 2 42 Zn
0.65070220 0.16425869 0.30897329 2 43 Zn
0.65156014 0.66198597 0.30948050 2 44 Zn
0.31721482 0.16547450 0.30959784 2 45 Zn
0.33088584 0.67080603 0.30737425 2 46 Zn
0.98526458 0.16798378 0.30942544 2 47 Zn
0.97217477 0.67269716 0.30692799 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16135545 0.58899319 0.39744351 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 38
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.0165 D
Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.2290 -117980.2509 -117980.3356 0.0549 -4.9527
Dipole moment in unit cell = -0.0000 0.0000 -16.9108 D
Electric field for dipole correction = 0.000000 -0.000000 0.004674 Ry/Bohr/e
siesta: 2 -117991.0572 -117979.3644 -117979.4514 1.7809 -2.9484
Dipole moment in unit cell = -0.0000 0.0000 -6.2777 D
Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e
siesta: 3 -117980.2140 -117980.2429 -117980.2867 0.0640 -4.9312
Dipole moment in unit cell = -0.0000 0.0000 -6.3222 D
Electric field for dipole correction = 0.000000 -0.000000 0.001747 Ry/Bohr/e
siesta: 4 -117980.2131 -117980.2402 -117980.3220 0.0641 -4.9263
Dipole moment in unit cell = -0.0000 0.0000 -6.3115 D
Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e
siesta: 5 -117980.2087 -117980.2336 -117980.3145 0.0620 -4.9250
Dipole moment in unit cell = -0.0000 0.0000 -6.1277 D
Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e
siesta: 6 -117980.2029 -117980.2318 -117980.3133 0.0559 -4.9417
Dipole moment in unit cell = -0.0000 0.0000 -6.0093 D
Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e
siesta: 7 -117980.1996 -117980.2130 -117980.2981 0.0464 -4.9462
Dipole moment in unit cell = -0.0000 0.0000 -5.9785 D
Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e
siesta: 8 -117980.2009 -117980.1954 -117980.2832 0.0290 -4.9461
Dipole moment in unit cell = -0.0000 0.0000 -5.9418 D
Electric field for dipole correction = 0.000000 -0.000000 0.001642 Ry/Bohr/e
siesta: 9 -117980.2022 -117980.1895 -117980.2759 0.0290 -4.9482
Dipole moment in unit cell = -0.0000 0.0000 -5.9775 D
Electric field for dipole correction = 0.000000 -0.000000 0.001652 Ry/Bohr/e
siesta: 10 -117980.2026 -117980.1796 -117980.2664 0.0138 -4.9434
Dipole moment in unit cell = -0.0000 0.0000 -6.0035 D
Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e
siesta: 11 -117980.2020 -117980.1786 -117980.2644 0.0119 -4.9408
Dipole moment in unit cell = -0.0000 0.0000 -6.1255 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 12 -117980.2007 -117980.1749 -117980.2601 0.0060 -4.9283
Dipole moment in unit cell = -0.0000 0.0000 -6.1299 D
Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e
siesta: 13 -117980.1992 -117980.1762 -117980.2592 0.0050 -4.9286
Dipole moment in unit cell = -0.0000 0.0000 -6.1299 D
Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e
siesta: 14 -117980.1982 -117980.1772 -117980.2606 0.0051 -4.9294
Dipole moment in unit cell = -0.0000 0.0000 -6.1344 D
Electric field for dipole correction = 0.000000 -0.000000 0.001696 Ry/Bohr/e
siesta: 15 -117980.1975 -117980.1806 -117980.2645 0.0027 -4.9325
Dipole moment in unit cell = -0.0000 0.0000 -6.1288 D
Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e
siesta: 16 -117980.1972 -117980.1814 -117980.2655 0.0026 -4.9337
Dipole moment in unit cell = -0.0000 0.0000 -6.1186 D
Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e
siesta: 17 -117980.1969 -117980.1839 -117980.2682 0.0032 -4.9355
Dipole moment in unit cell = -0.0000 0.0000 -6.1168 D
Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e
siesta: 18 -117980.1968 -117980.1852 -117980.2697 0.0032 -4.9360
Dipole moment in unit cell = -0.0000 0.0000 -6.1123 D
Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e
siesta: 19 -117980.1968 -117980.1855 -117980.2701 0.0022 -4.9363
Dipole moment in unit cell = -0.0000 0.0000 -6.1161 D
Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e
siesta: 20 -117980.1969 -117980.1883 -117980.2730 0.0008 -4.9363
Dipole moment in unit cell = -0.0000 0.0000 -6.1140 D
Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e
siesta: 21 -117980.1969 -117980.1887 -117980.2733 0.0006 -4.9365
Dipole moment in unit cell = -0.0000 0.0000 -6.1153 D
Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e
siesta: 22 -117980.1969 -117980.1894 -117980.2740 0.0007 -4.9363
Dipole moment in unit cell = -0.0000 0.0000 -6.1149 D
Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e
siesta: 23 -117980.1969 -117980.1897 -117980.2742 0.0008 -4.9363
Dipole moment in unit cell = -0.0000 0.0000 -6.1172 D
Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e
siesta: 24 -117980.1970 -117980.1934 -117980.2779 0.0003 -4.9359
Dipole moment in unit cell = -0.0000 0.0000 -6.1172 D
Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e
siesta: E_KS(eV) = -117980.1937
siesta: Atomic forces (eV/Ang):
1 -0.084762 -0.114684 0.006533
2 -0.151414 -0.001546 -0.042857
3 -0.172214 0.033186 -0.028335
4 0.070419 0.064043 0.005316
5 0.037012 0.019532 -0.043063
6 -0.031293 0.117307 0.027346
7 0.150178 -0.276781 -0.046306
8 -0.037073 0.159103 -0.041303
9 -0.036577 0.238966 0.106691
10 0.027529 -0.000591 -0.067095
11 0.146937 0.110257 0.034784
12 -0.290180 -0.105629 0.057170
13 0.050763 -0.111948 0.016187
14 -0.030837 -0.024057 -0.059625
15 -0.309426 0.092599 0.004532
16 0.039171 -0.028418 -0.086241
17 -0.014488 -0.094580 -0.096607
18 -0.057926 0.029622 -0.007163
19 0.093637 0.057301 -0.002125
20 0.002536 -0.045384 -0.075587
21 -0.039969 -0.234538 -0.095885
22 -0.362306 -0.058909 -0.887547
23 -0.089239 -0.002363 0.038262
24 0.018016 0.068676 -0.097048
25 -0.003370 -0.004256 0.102627
26 -0.025397 -0.016826 0.006500
27 0.003233 0.013896 0.074975
28 0.033294 0.067813 0.000891
29 0.047652 -0.009873 -0.032729
30 -0.016576 0.039400 0.040117
31 -0.037988 -0.018367 -0.009860
32 0.072032 -0.052574 0.050439
33 -0.021691 0.013842 0.017223
34 -0.126168 -0.027745 0.552157
35 0.055379 0.039773 0.031944
36 -0.047063 -0.013232 0.073751
37 -0.052140 -0.018053 -0.015894
38 0.024124 0.025824 -0.105338
39 -0.032856 0.008237 -0.035854
40 -0.042197 -0.054706 -0.014742
41 0.006796 0.008889 0.044996
42 -0.007077 -0.012246 0.035975
43 0.027006 -0.010710 0.023226
44 0.032569 0.035958 0.027788
45 0.030864 -0.014448 -0.042356
46 -0.053739 0.070858 -0.008914
47 -0.027263 0.158997 0.052230
48 0.079498 -0.085990 -0.051729
49 0.063256 0.073706 0.687130
50 0.071727 -0.124804 0.653758
51 0.004638 -0.250439 -0.471718
52 0.008921 -0.106844 0.540156
53 -0.066815 0.051248 0.635986
54 -0.067180 -0.097053 0.472662
55 -0.014960 0.019281 0.438454
56 0.019782 -0.082466 0.768676
57 0.046114 0.119992 0.565616
58 -0.208222 0.146248 -0.259504
59 -0.039894 0.085421 0.661541
60 0.203350 0.142325 -0.057391
61 -0.035224 -0.004086 0.175612
62 -0.070690 -0.064099 -0.033556
63 0.025327 0.055102 0.130235
64 0.038838 -0.037368 -0.020622
65 0.018600 0.047229 0.123977
66 0.039876 0.012173 0.283133
67 0.077191 -0.082243 -0.140903
68 0.018147 0.034391 -0.144523
69 -0.077897 -0.069028 -0.127672
70 -0.063326 0.102671 -0.141535
71 0.008169 -0.063442 0.018819
72 0.050175 0.046921 0.003185
73 0.008763 0.003958 -0.063296
74 0.008692 0.014556 -0.031853
75 -0.005159 -0.003276 -0.052416
76 -0.000481 0.012116 -0.031503
77 0.000289 -0.004269 -0.043594
78 -0.003237 0.011613 0.021717
79 -0.002881 0.014794 -0.009105
80 -0.008274 -0.007016 0.004289
81 0.004601 0.014275 -0.011657
82 0.014865 -0.012942 -0.002744
83 0.001517 0.011025 -0.010599
84 -0.004853 -0.012783 0.005008
85 -0.005222 0.034374 0.102279
86 -0.013288 0.044799 0.077635
87 0.001658 0.040711 0.110587
88 0.011500 0.041318 0.088926
89 0.001457 0.032616 0.115083
90 -0.001247 0.035401 0.098845
91 0.000850 -0.035924 -0.102210
92 -0.002125 -0.013555 -0.105962
93 -0.003594 -0.024349 -0.096717
94 -0.000160 -0.011296 -0.094186
95 0.001837 -0.024975 -0.099799
96 0.001769 -0.006577 -0.098628
97 -0.001076 0.022584 0.151843
98 -0.002056 0.019802 0.159435
99 0.001425 0.023703 0.152179
100 0.003097 0.020075 0.158759
101 0.000115 0.021765 0.149918
102 0.000588 0.020795 0.155080
103 0.003369 -0.015145 0.012419
104 0.002761 -0.020022 0.012515
105 -0.002352 -0.015171 0.010327
106 -0.001631 -0.019502 0.010545
107 -0.000588 -0.011940 0.016321
108 0.000081 -0.017950 0.014463
109 0.000862 -0.170373 -0.167408
110 0.002145 -0.170971 -0.170099
111 0.000025 -0.169739 -0.168228
112 -0.000299 -0.169193 -0.172825
113 -0.001997 -0.168937 -0.168024
114 -0.002815 -0.170901 -0.170215
115 -0.002077 0.067954 -0.202561
116 -0.001906 0.072253 -0.203222
117 -0.000557 0.068171 -0.200569
118 -0.000720 0.069467 -0.203356
119 0.002320 0.065545 -0.203190
120 0.000749 0.071926 -0.203134
121 -0.000478 0.067336 -0.342337
122 -0.000739 0.066617 -0.338955
123 0.000374 0.068282 -0.336712
124 0.000837 0.067479 -0.335700
125 -0.000023 0.067186 -0.349730
126 0.000188 0.064944 -0.350023
127 -0.000051 -0.030047 -0.205463
128 -0.000130 -0.030624 -0.207744
129 0.000058 -0.030896 -0.210395
130 0.000094 -0.031075 -0.209974
131 -0.000001 -0.028786 -0.197121
132 -0.000041 -0.028972 -0.196179
133 0.446223 -0.044021 0.230782
----------------------------------------
Tot -0.649631 -0.253326 -0.309507
----------------------------------------
Max 0.887547
Res 0.145817 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.887547 constrained
Stress-tensor-Voigt (kbar): -17.47 -16.88 -7.19 0.07 -0.39 0.07
(Free)E + p*V (eV/cell) -117934.4628
Target enthalpy (eV/cell) -117980.2782
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.768 1.849 -0.029 1.637 1.919 1.665 -0.076 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.745 1.848 -0.027 1.640 1.896 1.650 -0.077 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.745 1.848 -0.027 1.655 1.910 1.622 -0.073 -0.139 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.741 1.831 -0.026 1.765 1.672 1.739 -0.093 -0.076 -0.099
0.008 0.005 0.003 0.007 0.006
5 6.726 1.851 -0.026 1.640 1.893 1.625 -0.076 -0.135 -0.074
0.007 0.006 0.003 0.006 0.006
6 6.761 1.854 -0.031 1.627 1.913 1.661 -0.077 -0.140 -0.074
0.007 0.006 0.004 0.006 0.006
7 6.766 1.846 -0.028 1.636 1.923 1.661 -0.074 -0.146 -0.080
0.006 0.006 0.004 0.006 0.006
8 6.748 1.847 -0.027 1.646 1.905 1.640 -0.079 -0.138 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.737 1.824 -0.023 1.719 1.685 1.771 -0.100 -0.080 -0.088
0.004 0.007 0.003 0.004 0.009
10 6.769 1.854 -0.031 1.674 1.911 1.630 -0.081 -0.144 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.745 1.848 -0.027 1.653 1.907 1.626 -0.074 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
12 6.726 1.805 -0.012 1.734 1.695 1.725 -0.079 -0.079 -0.088
0.007 0.004 0.003 0.006 0.005
25 6.794 1.860 -0.041 1.747 1.755 1.742 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.791 1.860 -0.040 1.744 1.755 1.742 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
27 6.788 1.861 -0.040 1.760 1.739 1.737 -0.103 -0.104 -0.095
0.007 0.007 0.006 0.007 0.006
28 6.787 1.861 -0.040 1.746 1.735 1.753 -0.097 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.788 1.860 -0.040 1.761 1.736 1.737 -0.101 -0.104 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.786 1.860 -0.040 1.748 1.734 1.751 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.796 1.861 -0.041 1.751 1.752 1.746 -0.099 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.783 1.861 -0.040 1.743 1.738 1.747 -0.098 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.786 1.860 -0.039 1.741 1.754 1.738 -0.096 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.803 1.886 -0.054 1.792 1.664 1.780 -0.112 -0.081 -0.110
0.007 0.009 0.007 0.009 0.007
35 6.802 1.860 -0.042 1.749 1.760 1.749 -0.100 -0.109 -0.100
0.006 0.008 0.005 0.007 0.006
36 6.781 1.861 -0.039 1.747 1.735 1.743 -0.098 -0.103 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.810 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.808 1.855 -0.040 1.761 1.751 1.754 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.045 1.779 1.758 1.769 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.767 1.749 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.811 1.855 -0.041 1.760 1.751 1.761 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.815 1.855 -0.041 1.767 1.749 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.814 1.856 -0.041 1.759 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.758 1.754 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.833 1.857 -0.045 1.769 1.761 1.775 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.809 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.829 1.857 -0.044 1.766 1.763 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.341 0.236 1.961 1.976 1.965 1.977 1.953 0.010
0.008 0.010 0.008 0.010 0.230 0.234 0.232
14 11.141 0.326 0.247 1.960 1.974 1.963 1.974 1.948 0.010
0.008 0.011 0.009 0.011 0.227 0.238 0.234
15 11.171 0.371 0.223 1.965 1.976 1.970 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.232 0.211
16 11.164 0.360 0.231 1.960 1.981 1.969 1.974 1.967 0.008
0.006 0.009 0.008 0.009 0.207 0.234 0.240
17 11.158 0.363 0.225 1.965 1.976 1.969 1.981 1.962 0.009
0.008 0.009 0.006 0.009 0.231 0.231 0.213
18 11.159 0.354 0.228 1.959 1.978 1.970 1.975 1.969 0.008
0.007 0.009 0.008 0.009 0.214 0.235 0.235
19 11.135 0.329 0.243 1.951 1.974 1.962 1.974 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
20 11.165 0.360 0.227 1.970 1.978 1.972 1.977 1.959 0.008
0.007 0.009 0.007 0.008 0.226 0.236 0.220
21 11.142 0.331 0.243 1.941 1.974 1.965 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.233 0.237 0.226
22 11.202 0.345 0.331 1.982 1.977 1.943 1.971 1.983 0.005
0.010 0.007 0.009 0.005 0.218 0.212 0.204
23 11.143 0.333 0.241 1.953 1.974 1.964 1.973 1.959 0.010
0.009 0.011 0.009 0.011 0.231 0.234 0.230
24 11.177 0.367 0.228 1.970 1.979 1.972 1.978 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.236 0.217
37 11.207 0.404 0.202 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
38 11.197 0.387 0.211 1.974 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.229
39 11.178 0.302 0.269 1.978 1.977 1.970 1.977 1.973 0.005
0.004 0.006 0.006 0.006 0.226 0.240 0.239
40 11.201 0.394 0.207 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.228
41 11.202 0.396 0.206 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.225 0.235
42 11.193 0.379 0.214 1.975 1.979 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
43 11.181 0.370 0.217 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.232
44 11.216 0.404 0.203 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.236
45 11.202 0.393 0.208 1.973 1.979 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.231 0.223 0.236
46 11.177 0.332 0.245 1.975 1.977 1.972 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.233 0.232 0.230
47 11.199 0.391 0.208 1.973 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.224 0.235
48 11.183 0.299 0.273 1.976 1.977 1.970 1.977 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.243 0.231
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.233
62 11.176 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
63 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
65 11.170 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.139 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.217 0.230
67 11.179 0.343 0.232 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.179 0.344 0.231 1.975 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.180 0.345 0.231 1.975 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.232
71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.169 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.008 0.584 0.032 0.220 0.202 0.220 0.097 0.093 0.101
0.105 0.077 0.075 0.091 0.112
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1351 MB
siesta: ==============================
Begin CG move = 38
==============================
outcoor: Atomic coordinates (fractional):
0.48636651 0.42161252 0.37905571 1 1 O
0.48497163 0.91937721 0.37666089 1 2 O
0.98879915 0.16920947 0.37667362 1 3 O
1.01273951 0.65614262 0.38257797 1 4 O
0.65190640 0.16912863 0.37579397 1 5 O
0.65520900 0.67377633 0.38022157 1 6 O
0.81950485 0.42182038 0.37867290 1 7 O
0.82165765 0.91849512 0.37616584 1 8 O
0.15329776 0.44502155 0.38194729 1 9 O
0.15614882 0.91518020 0.38047884 1 10 O
0.31447311 0.17016066 0.37631607 1 11 O
0.30751342 0.65959183 0.38440255 1 12 O
0.65202963 0.33813767 0.36765477 2 13 Zn
0.65214592 0.83782751 0.36751364 2 14 Zn
0.98447911 0.33656632 0.36943613 2 15 Zn
0.99093061 0.83736927 0.36958870 2 16 Zn
0.32129820 0.33802288 0.36951558 2 17 Zn
0.31906392 0.83151700 0.36929990 2 18 Zn
0.48314137 0.08688741 0.36659780 2 19 Zn
0.49274998 0.58755337 0.36952458 2 20 Zn
0.15173471 0.07884439 0.36758603 2 21 Zn
0.12504770 0.57747688 0.35072443 2 22 Zn
0.81984239 0.08702091 0.36590001 2 23 Zn
0.81663523 0.58754879 0.36957914 2 24 Zn
0.65143486 0.33146024 0.32351487 1 25 O
0.65097292 0.82872352 0.32370267 1 26 O
0.98783939 0.33550060 0.32542342 1 27 O
0.98718271 0.82822317 0.32587128 1 28 O
0.31607161 0.33329411 0.32550380 1 29 O
0.31720323 0.82861561 0.32546528 1 30 O
0.48412413 0.08124034 0.32281032 1 31 O
0.48372708 0.58318186 0.32513001 1 32 O
0.15053083 0.08057890 0.32333048 1 33 O
0.15217261 0.58311992 0.31282620 1 34 O
0.81867022 0.08207336 0.32245622 1 35 O
0.82302516 0.58424275 0.32544103 1 36 O
0.81868726 0.41468925 0.31079472 2 37 Zn
0.81861439 0.91263609 0.31099724 2 38 Zn
0.15268141 0.40256065 0.30763905 2 39 Zn
0.15147441 0.91286938 0.31001277 2 40 Zn
0.48348454 0.41371207 0.31038512 2 41 Zn
0.48415972 0.91289865 0.30999135 2 42 Zn
0.65080625 0.16411913 0.30902793 2 43 Zn
0.65166558 0.66209086 0.30947346 2 44 Zn
0.31732383 0.16523105 0.30960560 2 45 Zn
0.33024925 0.67111973 0.30739065 2 46 Zn
0.98509150 0.16745368 0.30942815 2 47 Zn
0.97262911 0.67267116 0.30696149 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16196004 0.58947916 0.39784030 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 39
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.0986 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.2120 -117980.1748 -117980.2593 0.0684 -4.9290
Dipole moment in unit cell = -0.0000 0.0000 -4.1780 D
Electric field for dipole correction = 0.000000 -0.000000 0.001155 Ry/Bohr/e
siesta: 2 -117981.4838 -117980.1742 -117980.2592 0.1722 -4.9025
Dipole moment in unit cell = -0.0000 0.0000 -6.0468 D
Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e
siesta: 3 -117980.2098 -117980.1766 -117980.2192 0.0623 -4.9362
Dipole moment in unit cell = -0.0000 0.0000 -6.0384 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 4 -117980.2099 -117980.1776 -117980.2628 0.0593 -4.9375
Dipole moment in unit cell = -0.0000 0.0000 -6.1497 D
Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e
siesta: 5 -117980.2106 -117980.1826 -117980.2680 0.0448 -4.9289
Dipole moment in unit cell = -0.0000 0.0000 -6.2270 D
Electric field for dipole correction = 0.000000 -0.000000 0.001721 Ry/Bohr/e
siesta: 6 -117980.2132 -117980.1881 -117980.2715 0.0286 -4.9231
Dipole moment in unit cell = -0.0000 0.0000 -6.2228 D
Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e
siesta: 7 -117980.2110 -117980.1946 -117980.2770 0.0141 -4.9243
Dipole moment in unit cell = -0.0000 0.0000 -6.2158 D
Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e
siesta: 8 -117980.2113 -117980.1964 -117980.2795 0.0104 -4.9256
Dipole moment in unit cell = -0.0000 0.0000 -6.1603 D
Electric field for dipole correction = 0.000000 -0.000000 0.001703 Ry/Bohr/e
siesta: 9 -117980.2092 -117980.2005 -117980.2838 0.0078 -4.9327
Dipole moment in unit cell = -0.0000 0.0000 -6.1665 D
Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e
siesta: 10 -117980.2090 -117980.2011 -117980.2853 0.0038 -4.9322
Dipole moment in unit cell = -0.0000 0.0000 -6.1175 D
Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e
siesta: 11 -117980.2084 -117980.2028 -117980.2869 0.0025 -4.9372
Dipole moment in unit cell = -0.0000 0.0000 -6.1113 D
Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e
siesta: 12 -117980.2083 -117980.2035 -117980.2882 0.0021 -4.9372
Dipole moment in unit cell = -0.0000 0.0000 -6.1051 D
Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e
siesta: 13 -117980.2085 -117980.2046 -117980.2893 0.0033 -4.9364
Dipole moment in unit cell = -0.0000 0.0000 -6.1083 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: 14 -117980.2084 -117980.2048 -117980.2892 0.0013 -4.9357
Dipole moment in unit cell = -0.0000 0.0000 -6.1030 D
Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e
siesta: 15 -117980.2083 -117980.2052 -117980.2896 0.0019 -4.9358
Dipole moment in unit cell = -0.0000 0.0000 -6.1099 D
Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e
siesta: 16 -117980.2083 -117980.2059 -117980.2905 0.0012 -4.9345
Dipole moment in unit cell = -0.0000 0.0000 -6.1087 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: 17 -117980.2083 -117980.2062 -117980.2907 0.0007 -4.9346
Dipole moment in unit cell = -0.0000 0.0000 -6.1091 D
Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e
siesta: 18 -117980.2082 -117980.2065 -117980.2910 0.0006 -4.9346
Dipole moment in unit cell = -0.0000 0.0000 -6.1094 D
Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e
siesta: 19 -117980.2082 -117980.2066 -117980.2911 0.0004 -4.9346
Dipole moment in unit cell = -0.0000 0.0000 -6.1086 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: E_KS(eV) = -117980.2068
siesta: Atomic forces (eV/Ang):
1 -0.064681 -0.052434 0.009340
2 -0.094931 0.008963 -0.037739
3 -0.110443 0.037734 -0.041291
4 0.043667 0.116669 -0.073267
5 0.005849 0.034708 -0.019599
6 -0.012950 0.039780 0.010613
7 0.074788 -0.137281 -0.037256
8 -0.043731 0.100019 -0.026424
9 -0.016863 0.071104 0.031966
10 0.003600 0.068219 -0.014235
11 0.101754 0.065922 0.040170
12 -0.110665 0.004053 -0.004939
13 -0.004876 -0.037863 0.048034
14 -0.020859 -0.009195 -0.032977
15 -0.141078 0.055429 0.026822
16 0.002684 -0.011616 -0.094367
17 -0.062055 -0.050747 -0.118570
18 -0.053738 -0.069677 0.006874
19 0.060676 0.028651 0.001754
20 -0.007259 -0.006478 -0.043036
21 -0.012484 -0.094555 -0.022914
22 -0.247824 -0.053401 -0.426862
23 -0.056027 0.016174 0.059971
24 -0.032175 0.036335 -0.015203
25 -0.010393 0.003908 0.070401
26 -0.008860 -0.008264 -0.001083
27 -0.025709 0.047851 0.049881
28 0.019886 -0.005754 -0.034256
29 0.039013 -0.007699 -0.047444
30 -0.025204 -0.009917 0.014802
31 -0.021020 -0.015782 -0.021462
32 0.026520 -0.038477 0.025373
33 -0.006300 -0.009468 -0.003692
34 -0.045381 -0.026020 0.282650
35 0.029642 0.027026 -0.003200
36 -0.028270 -0.025725 0.053725
37 -0.040811 -0.016903 -0.011128
38 0.011121 0.022345 -0.090066
39 -0.029018 0.002088 -0.011190
40 0.004994 -0.031487 -0.016689
41 0.039609 0.024330 0.061019
42 -0.027852 -0.016621 0.022520
43 0.010600 -0.002487 0.001452
44 0.007717 0.014313 0.027155
45 0.002699 -0.005500 -0.039817
46 0.011467 0.021249 0.002478
47 -0.002799 0.136287 0.038587
48 0.008489 -0.047418 -0.033334
49 0.066732 0.072873 0.704634
50 0.073212 -0.123508 0.657028
51 0.006607 -0.230646 -0.451645
52 0.006166 -0.108644 0.551180
53 -0.071009 0.050169 0.621159
54 -0.066314 -0.096499 0.472550
55 -0.013868 0.017112 0.455204
56 0.019924 -0.080679 0.765615
57 0.045228 0.115317 0.571594
58 -0.192485 0.141291 -0.228527
59 -0.040488 0.086157 0.668238
60 0.186530 0.133950 -0.030379
61 -0.038207 -0.000224 0.168923
62 -0.074577 -0.067371 -0.031912
63 0.027774 0.055338 0.127928
64 0.044089 -0.033194 -0.020275
65 0.019219 0.047451 0.120297
66 0.038256 0.012979 0.264086
67 0.077858 -0.088791 -0.147494
68 0.019711 0.041182 -0.147095
69 -0.085765 -0.071562 -0.129303
70 -0.062223 0.104787 -0.146888
71 0.014908 -0.067336 0.017259
72 0.047239 0.044951 -0.000535
73 0.009162 0.003353 -0.062646
74 0.009550 0.014945 -0.030572
75 -0.005665 -0.003255 -0.052350
76 -0.001797 0.011617 -0.028089
77 0.000360 -0.004305 -0.042622
78 -0.002733 0.010977 0.025166
79 -0.003446 0.015877 -0.005459
80 -0.008524 -0.008120 0.006335
81 0.006098 0.014735 -0.009400
82 0.014747 -0.013653 -0.000512
83 0.000599 0.011937 -0.009569
84 -0.004552 -0.012759 0.005868
85 -0.005565 0.033576 0.101805
86 -0.014052 0.045195 0.076269
87 0.002057 0.039472 0.110109
88 0.011662 0.042095 0.087077
89 0.001413 0.032046 0.115431
90 -0.000649 0.036238 0.098433
91 0.000438 -0.036347 -0.103905
92 -0.002154 -0.013128 -0.106333
93 -0.003966 -0.024358 -0.096877
94 -0.000605 -0.010837 -0.094711
95 0.002632 -0.025391 -0.101116
96 0.002243 -0.005953 -0.098701
97 -0.001127 0.022786 0.151809
98 -0.002054 0.019599 0.159812
99 0.001486 0.023782 0.152043
100 0.003272 0.019914 0.158951
101 0.000117 0.021829 0.149617
102 0.000452 0.020519 0.155203
103 0.003420 -0.015131 0.012565
104 0.002848 -0.020178 0.012353
105 -0.002494 -0.015095 0.010639
106 -0.001731 -0.019676 0.010425
107 -0.000513 -0.011894 0.016712
108 0.000109 -0.018100 0.014527
109 0.000961 -0.170273 -0.167132
110 0.002258 -0.170846 -0.170214
111 -0.000020 -0.169565 -0.168026
112 -0.000368 -0.169051 -0.172910
113 -0.002050 -0.168828 -0.167767
114 -0.002856 -0.170826 -0.170186
115 -0.002180 0.067753 -0.202559
116 -0.002005 0.072380 -0.203137
117 -0.000485 0.067945 -0.200476
118 -0.000691 0.069595 -0.203198
119 0.002351 0.065333 -0.203257
120 0.000819 0.072090 -0.203095
121 -0.000499 0.067411 -0.342319
122 -0.000791 0.066549 -0.338895
123 0.000411 0.068360 -0.336724
124 0.000853 0.067433 -0.335651
125 -0.000018 0.067243 -0.349702
126 0.000205 0.064907 -0.349952
127 -0.000055 -0.030033 -0.205553
128 -0.000135 -0.030633 -0.207829
129 0.000060 -0.030884 -0.210489
130 0.000095 -0.031085 -0.210056
131 -0.000001 -0.028766 -0.197213
132 -0.000037 -0.028974 -0.196263
133 0.287638 -0.062760 0.095953
----------------------------------------
Tot -0.516469 -0.115726 -0.233179
----------------------------------------
Max 0.765615
Res 0.130916 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.426862 constrained
Stress-tensor-Voigt (kbar): -17.51 -16.82 -7.17 0.06 -0.37 0.15
(Free)E + p*V (eV/cell) -117934.5163
Target enthalpy (eV/cell) -117980.2914
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.767 1.849 -0.029 1.638 1.918 1.664 -0.077 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.745 1.848 -0.027 1.639 1.896 1.650 -0.077 -0.137 -0.075
0.006 0.006 0.004 0.006 0.007
3 6.743 1.848 -0.027 1.655 1.907 1.621 -0.073 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.739 1.829 -0.026 1.765 1.671 1.739 -0.092 -0.077 -0.099
0.007 0.005 0.003 0.007 0.006
5 6.728 1.851 -0.026 1.640 1.895 1.625 -0.076 -0.135 -0.074
0.007 0.006 0.004 0.006 0.006
6 6.760 1.854 -0.031 1.626 1.912 1.661 -0.077 -0.140 -0.075
0.007 0.006 0.004 0.006 0.006
7 6.766 1.846 -0.028 1.637 1.922 1.660 -0.075 -0.146 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.747 1.847 -0.027 1.645 1.904 1.641 -0.079 -0.138 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.736 1.824 -0.023 1.723 1.681 1.770 -0.101 -0.079 -0.087
0.004 0.007 0.003 0.004 0.009
10 6.771 1.854 -0.031 1.675 1.912 1.631 -0.081 -0.145 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.743 1.848 -0.027 1.653 1.906 1.626 -0.074 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
12 6.728 1.806 -0.013 1.736 1.692 1.730 -0.080 -0.079 -0.089
0.007 0.004 0.003 0.006 0.005
25 6.794 1.860 -0.041 1.748 1.754 1.743 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.791 1.860 -0.040 1.744 1.755 1.742 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
27 6.788 1.861 -0.040 1.761 1.738 1.737 -0.103 -0.104 -0.095
0.006 0.007 0.006 0.007 0.006
28 6.787 1.861 -0.040 1.747 1.734 1.753 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.786 1.860 -0.040 1.760 1.734 1.737 -0.101 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
30 6.787 1.860 -0.040 1.749 1.734 1.751 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.797 1.861 -0.041 1.751 1.753 1.746 -0.099 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.782 1.861 -0.039 1.743 1.737 1.746 -0.098 -0.103 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.787 1.860 -0.039 1.743 1.753 1.739 -0.097 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.808 1.885 -0.054 1.794 1.666 1.782 -0.113 -0.080 -0.111
0.007 0.009 0.007 0.009 0.007
35 6.803 1.860 -0.042 1.750 1.760 1.750 -0.100 -0.109 -0.100
0.007 0.008 0.005 0.007 0.006
36 6.781 1.861 -0.039 1.748 1.734 1.745 -0.098 -0.103 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.751 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.808 1.855 -0.040 1.761 1.751 1.755 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.045 1.779 1.757 1.769 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.767 1.749 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.812 1.855 -0.041 1.761 1.751 1.761 -0.102 -0.104 -0.103
0.007 0.007 0.006 0.007 0.006
54 6.815 1.855 -0.041 1.767 1.749 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.814 1.856 -0.041 1.759 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.758 1.754 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.833 1.857 -0.045 1.770 1.760 1.775 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.809 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.829 1.856 -0.044 1.766 1.763 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.338 0.237 1.961 1.976 1.965 1.976 1.953 0.010
0.008 0.010 0.008 0.010 0.230 0.234 0.232
14 11.141 0.326 0.247 1.960 1.974 1.963 1.974 1.948 0.010
0.009 0.011 0.009 0.011 0.227 0.238 0.234
15 11.171 0.371 0.223 1.965 1.976 1.970 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.211
16 11.164 0.361 0.230 1.960 1.981 1.969 1.974 1.967 0.008
0.006 0.009 0.008 0.009 0.208 0.234 0.239
17 11.159 0.366 0.224 1.964 1.976 1.969 1.981 1.962 0.009
0.008 0.009 0.006 0.009 0.231 0.231 0.213
18 11.158 0.352 0.229 1.959 1.979 1.970 1.975 1.968 0.008
0.007 0.009 0.008 0.009 0.214 0.236 0.236
19 11.134 0.328 0.244 1.951 1.974 1.962 1.974 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
20 11.167 0.364 0.225 1.970 1.978 1.972 1.977 1.960 0.008
0.007 0.009 0.007 0.008 0.226 0.236 0.220
21 11.143 0.332 0.242 1.942 1.974 1.965 1.977 1.967 0.010
0.009 0.011 0.008 0.011 0.233 0.236 0.226
22 11.197 0.346 0.328 1.982 1.976 1.942 1.972 1.983 0.005
0.010 0.007 0.009 0.005 0.218 0.209 0.205
23 11.141 0.329 0.243 1.953 1.974 1.964 1.973 1.959 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.230
24 11.178 0.369 0.226 1.970 1.979 1.972 1.978 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.236 0.217
37 11.209 0.407 0.200 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
38 11.197 0.387 0.211 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.229
39 11.178 0.304 0.268 1.978 1.977 1.970 1.977 1.973 0.005
0.004 0.006 0.006 0.006 0.225 0.239 0.239
40 11.201 0.394 0.207 1.975 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.229
41 11.203 0.397 0.205 1.976 1.979 1.974 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.225 0.235
42 11.192 0.378 0.215 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
43 11.182 0.371 0.217 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.232
44 11.215 0.404 0.203 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.236
45 11.203 0.393 0.208 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
46 11.179 0.334 0.244 1.975 1.977 1.972 1.978 1.976 0.006
0.005 0.007 0.005 0.005 0.233 0.232 0.230
47 11.198 0.389 0.209 1.973 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.224 0.235
48 11.184 0.302 0.270 1.976 1.977 1.970 1.977 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.242 0.230
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.233
62 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
65 11.170 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.140 0.306 0.247 1.976 1.979 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.218 0.230
67 11.179 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.180 0.345 0.231 1.975 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.974 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.005 0.581 0.032 0.221 0.202 0.221 0.096 0.091 0.100
0.105 0.077 0.076 0.090 0.111
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 13. Mean atomic displacement = 0.0137
* Maximum dynamic memory allocated = 1354 MB
siesta: ==============================
Begin CG move = 39
==============================
outcoor: Atomic coordinates (fractional):
0.48529569 0.42189555 0.37904585 1 1 O
0.48445182 0.91914698 0.37653261 1 2 O
0.98857054 0.16958389 0.37656080 1 3 O
1.01268936 0.65729855 0.38210851 1 4 O
0.65147886 0.16960524 0.37582372 1 5 O
0.65488448 0.67355339 0.38023428 1 6 O
0.81954104 0.42177588 0.37879038 1 7 O
0.82108936 0.91877123 0.37622369 1 8 O
0.15269281 0.44407109 0.38150540 1 9 O
0.15598066 0.91618442 0.38056020 1 10 O
0.31500210 0.17058241 0.37644006 1 11 O
0.30764159 0.65980914 0.38439586 1 12 O
0.65143592 0.33849259 0.36782553 2 13 Zn
0.65207356 0.83767263 0.36752520 2 14 Zn
0.98416728 0.33681986 0.36951614 2 15 Zn
0.99061934 0.83789879 0.36938190 2 16 Zn
0.32039723 0.33787308 0.36917307 2 17 Zn
0.31843801 0.83021568 0.36935960 2 18 Zn
0.48312886 0.08680436 0.36660477 2 19 Zn
0.49231330 0.58781394 0.36954789 2 20 Zn
0.15192837 0.07907965 0.36770604 2 21 Zn
0.12146183 0.57741122 0.35008573 2 22 Zn
0.81958600 0.08727126 0.36601732 2 23 Zn
0.81579907 0.58763355 0.36969648 2 24 Zn
0.65144016 0.33157963 0.32355863 1 25 O
0.65102556 0.82865407 0.32368532 1 26 O
0.98727204 0.33643866 0.32540893 1 27 O
0.98733076 0.82767178 0.32573703 1 28 O
0.31631547 0.33334570 0.32536229 1 29 O
0.31694243 0.82788360 0.32545705 1 30 O
0.48402992 0.08121713 0.32272752 1 31 O
0.48380265 0.58303195 0.32518191 1 32 O
0.15061323 0.08044002 0.32325658 1 33 O
0.15231132 0.58302454 0.31266016 1 34 O
0.81876331 0.08234635 0.32234916 1 35 O
0.82296950 0.58383302 0.32549389 1 36 O
0.81834551 0.41478719 0.31070138 2 37 Zn
0.81865732 0.91277325 0.31093371 2 38 Zn
0.15252601 0.40262322 0.30763979 2 39 Zn
0.15192039 0.91277350 0.30996239 2 40 Zn
0.48405826 0.41403982 0.31059176 2 41 Zn
0.48377166 0.91271704 0.31002169 2 42 Zn
0.65072828 0.16429211 0.30895708 2 43 Zn
0.65156942 0.66202196 0.30951390 2 44 Zn
0.31719448 0.16552711 0.30954971 2 45 Zn
0.33115909 0.67080779 0.30737173 2 46 Zn
0.98530532 0.16882654 0.30946875 2 47 Zn
0.97207432 0.67247277 0.30687886 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16278899 0.58852599 0.39742361 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 40
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.2817 D
Electric field for dipole correction = 0.000000 -0.000000 0.001736 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.2399 -117980.2736 -117980.3581 0.0665 -4.9268
Dipole moment in unit cell = -0.0000 0.0000 -3.3574 D
Electric field for dipole correction = 0.000000 -0.000000 0.000928 Ry/Bohr/e
siesta: 2 -117981.8914 -117980.2131 -117980.2956 0.1599 -4.8310
Dipole moment in unit cell = -0.0000 0.0000 -6.1545 D
Electric field for dipole correction = 0.000000 -0.000000 0.001701 Ry/Bohr/e
siesta: 3 -117980.2371 -117980.2717 -117980.3027 0.0604 -4.9375
Dipole moment in unit cell = -0.0000 0.0000 -6.1016 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 4 -117980.2374 -117980.2699 -117980.3542 0.0567 -4.9408
Dipole moment in unit cell = -0.0000 0.0000 -6.2041 D
Electric field for dipole correction = 0.000000 -0.000000 0.001715 Ry/Bohr/e
siesta: 5 -117980.2379 -117980.2569 -117980.3421 0.0444 -4.9256
Dipole moment in unit cell = -0.0000 0.0000 -6.1586 D
Electric field for dipole correction = 0.000000 -0.000000 0.001702 Ry/Bohr/e
siesta: 6 -117980.2403 -117980.2445 -117980.3275 0.0420 -4.9241
Dipole moment in unit cell = -0.0000 0.0000 -6.0119 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: 7 -117980.2372 -117980.2331 -117980.3167 0.0085 -4.9387
Dipole moment in unit cell = -0.0000 0.0000 -6.0418 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 8 -117980.2372 -117980.2310 -117980.3175 0.0107 -4.9358
Dipole moment in unit cell = -0.0000 0.0000 -6.0418 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 9 -117980.2365 -117980.2308 -117980.3167 0.0157 -4.9391
Dipole moment in unit cell = -0.0000 0.0000 -6.1055 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: 10 -117980.2361 -117980.2293 -117980.3147 0.0109 -4.9351
Dipole moment in unit cell = -0.0000 0.0000 -6.1215 D
Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e
siesta: 11 -117980.2355 -117980.2292 -117980.3134 0.0070 -4.9344
Dipole moment in unit cell = -0.0000 0.0000 -6.1189 D
Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e
siesta: 12 -117980.2351 -117980.2293 -117980.3135 0.0063 -4.9357
Dipole moment in unit cell = -0.0000 0.0000 -6.1412 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 13 -117980.2348 -117980.2298 -117980.3142 0.0025 -4.9356
Dipole moment in unit cell = -0.0000 0.0000 -6.1411 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 14 -117980.2347 -117980.2299 -117980.3141 0.0017 -4.9359
Dipole moment in unit cell = -0.0000 0.0000 -6.1361 D
Electric field for dipole correction = 0.000000 -0.000000 0.001696 Ry/Bohr/e
siesta: 15 -117980.2346 -117980.2305 -117980.3147 0.0009 -4.9373
Dipole moment in unit cell = -0.0000 0.0000 -6.1358 D
Electric field for dipole correction = 0.000000 -0.000000 0.001696 Ry/Bohr/e
siesta: 16 -117980.2346 -117980.2310 -117980.3154 0.0011 -4.9375
Dipole moment in unit cell = -0.0000 0.0000 -6.1311 D
Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e
siesta: 17 -117980.2346 -117980.2322 -117980.3165 0.0004 -4.9378
Dipole moment in unit cell = -0.0000 0.0000 -6.1324 D
Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e
siesta: E_KS(eV) = -117980.2323
siesta: Atomic forces (eV/Ang):
1 -0.061948 -0.089009 -0.009541
2 -0.109622 -0.013092 -0.054065
3 -0.077731 -0.009085 -0.033814
4 0.241335 -0.087300 0.055069
5 0.035287 -0.012026 -0.022960
6 -0.059587 0.102632 0.033631
7 0.001909 -0.092284 -0.027113
8 0.001672 0.097263 -0.042151
9 -0.030916 0.227390 0.066268
10 0.008846 -0.086824 -0.070681
11 0.046321 -0.002650 0.013573
12 -0.039369 -0.033851 0.027980
13 0.047063 -0.059074 -0.013078
14 -0.042019 0.022725 -0.045725
15 -0.121351 0.007269 -0.013723
16 0.032267 -0.010508 -0.037132
17 -0.016124 0.008035 -0.050467
18 -0.035925 0.110294 -0.006269
19 0.052860 0.026600 -0.013142
20 -0.005769 -0.067980 -0.044872
21 -0.014850 -0.045142 -0.094647
22 -0.501492 -0.036003 0.006280
23 -0.068618 -0.014785 -0.017863
24 0.102459 -0.033230 -0.065542
25 0.011302 -0.023666 0.092602
26 -0.010276 0.000440 -0.000463
27 0.032441 0.020543 0.063108
28 0.009588 0.073328 -0.005426
29 0.004640 -0.003571 -0.047247
30 -0.006742 0.041919 0.043438
31 -0.022958 -0.009738 -0.003114
32 0.053336 -0.016154 0.046512
33 -0.030665 0.034582 0.019579
34 0.019760 0.002956 -0.026624
35 0.052378 0.034548 0.038656
36 -0.026788 -0.002224 0.055359
37 -0.039447 -0.020554 -0.018971
38 0.011024 0.022642 -0.048324
39 0.002330 -0.034229 -0.043814
40 -0.071680 -0.010854 -0.021282
41 -0.030718 -0.028521 0.015513
42 0.024957 0.007385 0.036855
43 0.023667 -0.015087 0.037908
44 0.037039 0.031626 0.006261
45 0.024740 -0.027239 -0.026093
46 -0.058764 0.047019 -0.013271
47 -0.031503 0.115033 0.042664
48 0.032232 -0.036550 -0.051614
49 0.065167 0.075874 0.686973
50 0.072176 -0.128079 0.638787
51 0.001068 -0.238676 -0.461433
52 0.010006 -0.111184 0.531180
53 -0.064402 0.054225 0.650668
54 -0.069035 -0.101280 0.477478
55 -0.013891 0.021314 0.434618
56 0.022424 -0.083524 0.776938
57 0.047815 0.129114 0.571315
58 -0.200660 0.138218 -0.262869
59 -0.042145 0.085940 0.650419
60 0.192438 0.134991 -0.035184
61 -0.032485 0.000668 0.178447
62 -0.079426 -0.065404 -0.039839
63 0.025872 0.053710 0.131895
64 0.044211 -0.047160 -0.021632
65 0.015552 0.048396 0.126952
66 0.043286 0.009908 0.269093
67 0.087536 -0.081299 -0.137873
68 0.020434 0.041029 -0.147688
69 -0.079531 -0.075299 -0.134177
70 -0.060847 0.109662 -0.144536
71 -0.000922 -0.062955 0.017751
72 0.045156 0.046446 0.003263
73 0.008849 0.003002 -0.063395
74 0.010104 0.014776 -0.029433
75 -0.005206 -0.003584 -0.053136
76 -0.001128 0.013593 -0.032014
77 0.000292 -0.004866 -0.044253
78 -0.003890 0.012061 0.025300
79 -0.004536 0.015271 -0.009576
80 -0.008634 -0.008301 0.004726
81 0.004868 0.016015 -0.011017
82 0.014519 -0.014448 -0.000354
83 0.002888 0.011375 -0.011842
84 -0.004082 -0.012925 0.004893
85 -0.005112 0.034049 0.103462
86 -0.013807 0.044954 0.076068
87 0.001815 0.040596 0.111317
88 0.012861 0.041619 0.088128
89 0.001177 0.032889 0.116042
90 -0.002121 0.035671 0.099415
91 0.001229 -0.037377 -0.102238
92 -0.001489 -0.012720 -0.105277
93 -0.004194 -0.025322 -0.096325
94 -0.001022 -0.010674 -0.093772
95 0.002051 -0.025240 -0.097961
96 0.001988 -0.006096 -0.097406
97 -0.001153 0.022406 0.150900
98 -0.002298 0.019602 0.158814
99 0.001401 0.023597 0.151371
100 0.003195 0.019879 0.158577
101 0.000194 0.021492 0.148884
102 0.000768 0.020551 0.154385
103 0.003495 -0.014911 0.011871
104 0.002934 -0.020153 0.012037
105 -0.002387 -0.015068 0.009580
106 -0.001705 -0.019638 0.009945
107 -0.000663 -0.011667 0.015973
108 -0.000034 -0.018127 0.014029
109 0.000890 -0.170270 -0.167120
110 0.002198 -0.171075 -0.169882
111 0.000078 -0.169581 -0.167943
112 -0.000151 -0.169222 -0.172921
113 -0.002070 -0.168801 -0.167767
114 -0.003004 -0.170993 -0.170192
115 -0.002123 0.067908 -0.202575
116 -0.001927 0.072451 -0.203394
117 -0.000636 0.068161 -0.200455
118 -0.000790 0.069558 -0.203313
119 0.002448 0.065515 -0.203135
120 0.000848 0.072044 -0.203144
121 -0.000480 0.067419 -0.342546
122 -0.000757 0.066672 -0.339093
123 0.000413 0.068378 -0.336886
124 0.000884 0.067547 -0.335819
125 -0.000030 0.067270 -0.349893
126 0.000148 0.065007 -0.350151
127 -0.000051 -0.030015 -0.205428
128 -0.000131 -0.030606 -0.207692
129 0.000059 -0.030858 -0.210359
130 0.000102 -0.031052 -0.209922
131 -0.000001 -0.028741 -0.197080
132 -0.000047 -0.028944 -0.196126
133 0.047765 -0.015858 -0.083664
----------------------------------------
Tot -0.500811 -0.148172 -0.326004
----------------------------------------
Max 0.776938
Res 0.130270 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.501492 constrained
Stress-tensor-Voigt (kbar): -17.37 -16.98 -7.36 0.03 -0.37 0.20
(Free)E + p*V (eV/cell) -117934.3114
Target enthalpy (eV/cell) -117980.3167
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.766 1.850 -0.029 1.636 1.918 1.664 -0.076 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.744 1.848 -0.027 1.640 1.894 1.649 -0.077 -0.136 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.744 1.848 -0.027 1.655 1.909 1.621 -0.073 -0.139 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.733 1.829 -0.025 1.760 1.671 1.733 -0.092 -0.076 -0.097
0.008 0.005 0.003 0.007 0.006
5 6.728 1.850 -0.026 1.640 1.895 1.625 -0.076 -0.135 -0.074
0.007 0.006 0.003 0.006 0.006
6 6.762 1.854 -0.031 1.628 1.913 1.661 -0.077 -0.140 -0.074
0.007 0.006 0.004 0.006 0.006
7 6.767 1.846 -0.028 1.636 1.925 1.660 -0.075 -0.146 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.748 1.847 -0.027 1.646 1.905 1.640 -0.079 -0.138 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.737 1.823 -0.023 1.721 1.685 1.770 -0.100 -0.080 -0.087
0.004 0.007 0.003 0.004 0.009
10 6.768 1.855 -0.031 1.674 1.911 1.630 -0.080 -0.144 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.743 1.848 -0.027 1.653 1.905 1.626 -0.074 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
12 6.734 1.805 -0.013 1.735 1.696 1.735 -0.080 -0.079 -0.090
0.007 0.004 0.003 0.006 0.005
25 6.794 1.860 -0.041 1.747 1.755 1.742 -0.099 -0.108 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.791 1.860 -0.040 1.744 1.755 1.742 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
27 6.789 1.861 -0.041 1.760 1.740 1.737 -0.103 -0.105 -0.095
0.007 0.007 0.006 0.007 0.006
28 6.787 1.861 -0.040 1.746 1.736 1.754 -0.097 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.789 1.860 -0.040 1.762 1.737 1.738 -0.102 -0.104 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.787 1.861 -0.040 1.748 1.734 1.751 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.796 1.861 -0.041 1.750 1.752 1.746 -0.099 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.784 1.861 -0.040 1.744 1.738 1.748 -0.098 -0.104 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.785 1.860 -0.039 1.740 1.753 1.739 -0.096 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.810 1.886 -0.055 1.795 1.666 1.783 -0.114 -0.079 -0.112
0.007 0.009 0.007 0.009 0.007
35 6.800 1.860 -0.042 1.747 1.760 1.749 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.781 1.862 -0.040 1.748 1.735 1.743 -0.098 -0.103 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.810 1.855 -0.040 1.759 1.751 1.760 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.808 1.855 -0.040 1.762 1.751 1.755 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.045 1.779 1.758 1.769 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.811 1.855 -0.040 1.760 1.751 1.760 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.815 1.855 -0.041 1.767 1.749 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.814 1.856 -0.041 1.760 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.754 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.758 1.754 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.833 1.857 -0.045 1.770 1.760 1.775 -0.107 -0.106 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.810 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.829 1.857 -0.044 1.766 1.763 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.340 0.236 1.961 1.976 1.965 1.977 1.952 0.010
0.008 0.010 0.008 0.010 0.230 0.233 0.232
14 11.141 0.326 0.246 1.960 1.974 1.963 1.975 1.948 0.010
0.008 0.011 0.009 0.010 0.227 0.238 0.234
15 11.168 0.367 0.225 1.965 1.976 1.970 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.212
16 11.164 0.361 0.230 1.960 1.981 1.970 1.974 1.967 0.008
0.006 0.009 0.008 0.009 0.208 0.233 0.239
17 11.157 0.361 0.226 1.965 1.976 1.969 1.981 1.962 0.009
0.008 0.009 0.006 0.009 0.232 0.232 0.213
18 11.157 0.353 0.228 1.959 1.978 1.970 1.975 1.969 0.008
0.007 0.009 0.008 0.009 0.214 0.235 0.235
19 11.134 0.329 0.244 1.951 1.974 1.962 1.974 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
20 11.165 0.360 0.227 1.970 1.978 1.972 1.977 1.960 0.008
0.007 0.009 0.007 0.008 0.226 0.236 0.220
21 11.144 0.334 0.242 1.941 1.974 1.965 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.233 0.236 0.226
22 11.195 0.339 0.335 1.982 1.977 1.942 1.970 1.983 0.005
0.010 0.007 0.009 0.005 0.219 0.207 0.205
23 11.142 0.332 0.242 1.952 1.974 1.964 1.973 1.959 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
24 11.179 0.369 0.227 1.970 1.979 1.972 1.978 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.236 0.218
37 11.207 0.404 0.202 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.236
38 11.197 0.388 0.210 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.229
39 11.177 0.301 0.270 1.978 1.977 1.970 1.977 1.973 0.005
0.004 0.006 0.006 0.006 0.225 0.240 0.239
40 11.200 0.394 0.207 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.228
41 11.201 0.395 0.207 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
42 11.193 0.379 0.214 1.975 1.979 1.973 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
43 11.182 0.371 0.217 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.232
44 11.216 0.404 0.204 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.236
45 11.202 0.392 0.208 1.973 1.979 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.231 0.223 0.236
46 11.177 0.332 0.245 1.975 1.977 1.972 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.232 0.229
47 11.200 0.392 0.208 1.973 1.978 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.224 0.236
48 11.183 0.297 0.274 1.976 1.977 1.970 1.977 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.243 0.230
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.233
62 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.175 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
65 11.170 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.139 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.217 0.229
67 11.179 0.343 0.231 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.179 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.179 0.344 0.231 1.975 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.169 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.008 0.584 0.032 0.219 0.206 0.220 0.097 0.089 0.101
0.105 0.078 0.076 0.090 0.111
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1357 MB
siesta: ==============================
Begin CG move = 40
==============================
outcoor: Atomic coordinates (fractional):
0.48358237 0.42234840 0.37903009 1 1 O
0.48362013 0.91877862 0.37632735 1 2 O
0.98820477 0.17018296 0.37638030 1 3 O
1.01260911 0.65914803 0.38135736 1 4 O
0.65079479 0.17036782 0.37587132 1 5 O
0.65436526 0.67319667 0.38025460 1 6 O
0.81959895 0.42170467 0.37897835 1 7 O
0.82018010 0.91921301 0.37631626 1 8 O
0.15172490 0.44255035 0.38079838 1 9 O
0.15571160 0.91779117 0.38069037 1 10 O
0.31584847 0.17125721 0.37663845 1 11 O
0.30784666 0.66015683 0.38438515 1 12 O
0.65048598 0.33906047 0.36809873 2 13 Zn
0.65195778 0.83742482 0.36754370 2 14 Zn
0.98366834 0.33722553 0.36964414 2 15 Zn
0.99012130 0.83874603 0.36905101 2 16 Zn
0.31895568 0.33763340 0.36862506 2 17 Zn
0.31743654 0.82813358 0.36945513 2 18 Zn
0.48310884 0.08667148 0.36661592 2 19 Zn
0.49161461 0.58823085 0.36958519 2 20 Zn
0.15223823 0.07945608 0.36789804 2 21 Zn
0.11572444 0.57730617 0.34906382 2 22 Zn
0.81917578 0.08767182 0.36620502 2 23 Zn
0.81446121 0.58776918 0.36988423 2 24 Zn
0.65144864 0.33177067 0.32362865 1 25 O
0.65110978 0.82854295 0.32365756 1 26 O
0.98636428 0.33793957 0.32538574 1 27 O
0.98756764 0.82678956 0.32552223 1 28 O
0.31670564 0.33342826 0.32513587 1 29 O
0.31652515 0.82671239 0.32544387 1 30 O
0.48387917 0.08117999 0.32259503 1 31 O
0.48392355 0.58279210 0.32526495 1 32 O
0.15074508 0.08021780 0.32313834 1 33 O
0.15253326 0.58287194 0.31239451 1 34 O
0.81891226 0.08278315 0.32217787 1 35 O
0.82288045 0.58317746 0.32557848 1 36 O
0.81779873 0.41494390 0.31055204 2 37 Zn
0.81872602 0.91299270 0.31083207 2 38 Zn
0.15227737 0.40272333 0.30764096 2 39 Zn
0.15263396 0.91262010 0.30988178 2 40 Zn
0.48497622 0.41456422 0.31092239 2 41 Zn
0.48315077 0.91242646 0.31007023 2 42 Zn
0.65060353 0.16456888 0.30884372 2 43 Zn
0.65141556 0.66191173 0.30957862 2 44 Zn
0.31698751 0.16600080 0.30946028 2 45 Zn
0.33261482 0.67030868 0.30734144 2 46 Zn
0.98564743 0.17102311 0.30953370 2 47 Zn
0.97118665 0.67215534 0.30674665 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16411529 0.58700092 0.39675690 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 41
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.2919 D
Electric field for dipole correction = 0.000000 -0.000000 0.001739 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.2128 -117980.2790 -117980.3634 0.0509 -4.9339
Dipole moment in unit cell = -0.0000 0.0000 -4.2488 D
Electric field for dipole correction = 0.000000 -0.000000 0.001174 Ry/Bohr/e
siesta: 2 -117981.1247 -117980.1736 -117980.2566 0.2940 -4.9078
Dipole moment in unit cell = -0.0000 0.0000 -6.2131 D
Electric field for dipole correction = 0.000000 -0.000000 0.001717 Ry/Bohr/e
siesta: 3 -117980.2093 -117980.2746 -117980.3434 0.0465 -4.9402
Dipole moment in unit cell = -0.0000 0.0000 -6.1838 D
Electric field for dipole correction = 0.000000 -0.000000 0.001709 Ry/Bohr/e
siesta: 4 -117980.2090 -117980.2718 -117980.3554 0.0439 -4.9417
Dipole moment in unit cell = -0.0000 0.0000 -6.1786 D
Electric field for dipole correction = 0.000000 -0.000000 0.001708 Ry/Bohr/e
siesta: 5 -117980.2069 -117980.2586 -117980.3425 0.0354 -4.9391
Dipole moment in unit cell = -0.0000 0.0000 -6.1410 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 6 -117980.2093 -117980.2257 -117980.3093 0.0250 -4.9357
Dipole moment in unit cell = -0.0000 0.0000 -6.0690 D
Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e
siesta: 7 -117980.2082 -117980.2125 -117980.2962 0.0173 -4.9420
Dipole moment in unit cell = -0.0000 0.0000 -6.0570 D
Electric field for dipole correction = 0.000000 -0.000000 0.001674 Ry/Bohr/e
siesta: 8 -117980.2072 -117980.2091 -117980.2944 0.0090 -4.9437
Dipole moment in unit cell = -0.0000 0.0000 -6.1381 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 9 -117980.2059 -117980.2028 -117980.2883 0.0079 -4.9380
Dipole moment in unit cell = -0.0000 0.0000 -6.1388 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 10 -117980.2057 -117980.2015 -117980.2856 0.0157 -4.9384
Dipole moment in unit cell = -0.0000 0.0000 -6.1642 D
Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e
siesta: 11 -117980.2046 -117980.2001 -117980.2841 0.0058 -4.9373
Dipole moment in unit cell = -0.0000 0.0000 -6.1614 D
Electric field for dipole correction = 0.000000 -0.000000 0.001703 Ry/Bohr/e
siesta: 12 -117980.2043 -117980.2001 -117980.2841 0.0044 -4.9379
Dipole moment in unit cell = -0.0000 0.0000 -6.1766 D
Electric field for dipole correction = 0.000000 -0.000000 0.001707 Ry/Bohr/e
siesta: 13 -117980.2035 -117980.1995 -117980.2837 0.0054 -4.9393
Dipole moment in unit cell = -0.0000 0.0000 -6.1875 D
Electric field for dipole correction = 0.000000 -0.000000 0.001710 Ry/Bohr/e
siesta: 14 -117980.2037 -117980.1994 -117980.2836 0.0028 -4.9388
Dipole moment in unit cell = -0.0000 0.0000 -6.1718 D
Electric field for dipole correction = 0.000000 -0.000000 0.001706 Ry/Bohr/e
siesta: 15 -117980.2035 -117980.1999 -117980.2838 0.0012 -4.9410
Dipole moment in unit cell = -0.0000 0.0000 -6.1643 D
Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e
siesta: 16 -117980.2035 -117980.2004 -117980.2845 0.0017 -4.9417
Dipole moment in unit cell = -0.0000 0.0000 -6.1655 D
Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e
siesta: 17 -117980.2034 -117980.2008 -117980.2850 0.0013 -4.9416
Dipole moment in unit cell = -0.0000 0.0000 -6.1689 D
Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e
siesta: 18 -117980.2034 -117980.2015 -117980.2857 0.0008 -4.9412
Dipole moment in unit cell = -0.0000 0.0000 -6.1679 D
Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e
siesta: 19 -117980.2034 -117980.2015 -117980.2857 0.0007 -4.9410
Dipole moment in unit cell = -0.0000 0.0000 -6.1662 D
Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e
siesta: 20 -117980.2034 -117980.2015 -117980.2857 0.0006 -4.9410
Dipole moment in unit cell = -0.0000 0.0000 -6.1671 D
Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e
siesta: 21 -117980.2034 -117980.2014 -117980.2856 0.0005 -4.9409
Dipole moment in unit cell = -0.0000 0.0000 -6.1674 D
Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e
siesta: E_KS(eV) = -117980.2014
siesta: Atomic forces (eV/Ang):
1 -0.051204 -0.144929 -0.043214
2 -0.135140 -0.050851 -0.066635
3 -0.023551 -0.080375 -0.016647
4 0.539010 -0.407267 0.161617
5 0.080352 -0.090624 -0.024504
6 -0.139603 0.206977 0.074267
7 -0.114872 -0.015898 -0.001301
8 0.079672 0.087964 -0.062750
9 0.023500 0.489492 0.099729
10 0.016040 -0.335564 -0.137373
11 -0.043964 -0.103120 -0.018759
12 0.067561 -0.115255 0.091592
13 0.141466 -0.074307 -0.086249
14 -0.083990 0.063796 -0.064273
15 -0.107846 -0.075170 -0.095999
16 0.069899 -0.010658 0.026082
17 0.155732 0.090825 -0.127674
18 0.001464 0.634416 -0.029445
19 0.038444 0.035161 -0.033255
20 -0.004032 -0.165171 -0.057407
21 -0.021149 0.053635 -0.214896
22 -0.489301 -0.032291 0.768324
23 -0.091629 -0.058231 -0.102008
24 0.246157 -0.141581 -0.160777
25 0.050072 -0.070064 0.125702
26 -0.011779 0.013212 -0.000514
27 0.125090 -0.035335 0.097157
28 -0.010982 0.202700 0.038165
29 -0.056225 0.005023 -0.063400
30 0.025215 0.117463 0.087563
31 -0.025439 0.001098 0.025016
32 0.096588 0.019224 0.084751
33 -0.069122 0.108165 0.051810
34 0.163990 0.047633 -0.568470
35 0.087886 0.048673 0.103158
36 -0.021581 0.031693 0.055889
37 -0.039193 -0.024335 -0.022594
38 0.008736 0.012309 -0.008691
39 0.055976 -0.091008 -0.098696
40 -0.175351 0.008289 -0.004072
41 -0.176201 -0.071713 -0.122566
42 0.104748 0.057086 0.061695
43 0.034542 -0.037014 0.105181
44 0.083076 0.059426 -0.027612
45 0.074435 -0.067349 -0.011417
46 -0.110812 0.090429 -0.047567
47 -0.075570 -0.215634 0.031921
48 0.005872 0.016397 -0.089896
49 0.062874 0.080130 0.659696
50 0.071138 -0.134700 0.610043
51 -0.007298 -0.251412 -0.475704
52 0.015527 -0.116579 0.500322
53 -0.054160 0.061090 0.695533
54 -0.073669 -0.108404 0.486361
55 -0.014159 0.027890 0.402355
56 0.026648 -0.087802 0.796542
57 0.051285 0.150871 0.573276
58 -0.212761 0.133999 -0.316978
59 -0.043861 0.085512 0.622427
60 0.201481 0.136605 -0.040237
61 -0.023285 0.002466 0.191808
62 -0.087232 -0.062181 -0.054748
63 0.022608 0.050886 0.136380
64 0.044234 -0.068496 -0.026165
65 0.009677 0.050399 0.136257
66 0.051455 0.004745 0.276392
67 0.101892 -0.069979 -0.125479
68 0.022081 0.040776 -0.150862
69 -0.069495 -0.081137 -0.144872
70 -0.058869 0.117506 -0.142922
71 -0.025658 -0.055744 0.015643
72 0.041584 0.048760 0.007336
73 0.008499 0.002309 -0.062577
74 0.011144 0.014855 -0.026394
75 -0.004427 -0.003945 -0.052439
76 -0.000421 0.016571 -0.037037
77 -0.000024 -0.006000 -0.045158
78 -0.005599 0.014226 0.027366
79 -0.005966 0.014280 -0.014329
80 -0.009328 -0.008614 0.003767
81 0.002906 0.017821 -0.012160
82 0.014431 -0.015620 0.002013
83 0.006250 0.010042 -0.013910
84 -0.003258 -0.012971 0.005107
85 -0.004384 0.034982 0.104217
86 -0.013420 0.044443 0.073940
87 0.001376 0.042518 0.111277
88 0.014797 0.040807 0.088054
89 0.000856 0.034326 0.115024
90 -0.004502 0.034735 0.099237
91 0.002449 -0.038936 -0.101756
92 -0.000400 -0.012047 -0.105884
93 -0.004522 -0.026799 -0.097523
94 -0.001699 -0.010433 -0.094700
95 0.001137 -0.024929 -0.095102
96 0.001549 -0.006367 -0.097640
97 -0.001120 0.022058 0.150977
98 -0.002720 0.019830 0.158790
99 0.001297 0.023543 0.151825
100 0.003053 0.020162 0.159487
101 0.000305 0.021279 0.149301
102 0.001269 0.020864 0.154582
103 0.003610 -0.014668 0.012018
104 0.003081 -0.020217 0.012768
105 -0.002262 -0.015114 0.009195
106 -0.001615 -0.019652 0.010394
107 -0.000963 -0.011446 0.015994
108 -0.000257 -0.018247 0.014505
109 0.000779 -0.170102 -0.167315
110 0.002129 -0.171272 -0.169555
111 0.000234 -0.169435 -0.168000
112 0.000194 -0.169326 -0.173034
113 -0.002095 -0.168595 -0.167952
114 -0.003262 -0.171093 -0.170368
115 -0.002063 0.067960 -0.202446
116 -0.001826 0.072318 -0.203636
117 -0.000862 0.068302 -0.200287
118 -0.000957 0.069240 -0.203330
119 0.002611 0.065608 -0.202795
120 0.000910 0.071739 -0.203061
121 -0.000447 0.067271 -0.342515
122 -0.000728 0.066757 -0.339046
123 0.000427 0.068255 -0.336792
124 0.000935 0.067567 -0.335726
125 -0.000109 0.067158 -0.349821
126 0.000041 0.065033 -0.350071
127 -0.000044 -0.030037 -0.205461
128 -0.000127 -0.030603 -0.207721
129 0.000057 -0.030864 -0.210384
130 0.000121 -0.031041 -0.209957
131 -0.000001 -0.028749 -0.197105
132 -0.000067 -0.028941 -0.196161
133 -0.305584 0.039528 -0.344924
----------------------------------------
Tot 0.050416 -0.217133 -0.770876
----------------------------------------
Max 0.796542
Res 0.156580 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.768324 constrained
Stress-tensor-Voigt (kbar): -17.19 -17.27 -7.76 0.02 -0.35 0.26
(Free)E + p*V (eV/cell) -117933.7221
Target enthalpy (eV/cell) -117980.2857
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.850 -0.029 1.634 1.919 1.665 -0.076 -0.146 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.741 1.848 -0.027 1.642 1.891 1.648 -0.077 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
3 6.746 1.847 -0.027 1.656 1.912 1.621 -0.073 -0.139 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.724 1.829 -0.023 1.752 1.670 1.726 -0.091 -0.075 -0.093
0.008 0.005 0.003 0.007 0.006
5 6.729 1.850 -0.026 1.639 1.896 1.625 -0.075 -0.135 -0.074
0.007 0.006 0.003 0.006 0.006
6 6.765 1.853 -0.031 1.631 1.915 1.660 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.006
7 6.767 1.845 -0.028 1.635 1.928 1.660 -0.075 -0.147 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.748 1.847 -0.027 1.647 1.906 1.638 -0.079 -0.138 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.739 1.822 -0.022 1.718 1.691 1.768 -0.098 -0.081 -0.088
0.004 0.007 0.003 0.004 0.009
10 6.765 1.856 -0.031 1.671 1.910 1.628 -0.079 -0.144 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.742 1.849 -0.027 1.652 1.904 1.625 -0.073 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
12 6.745 1.804 -0.014 1.734 1.703 1.744 -0.081 -0.079 -0.093
0.008 0.004 0.003 0.006 0.005
25 6.795 1.860 -0.041 1.747 1.756 1.742 -0.099 -0.108 -0.095
0.006 0.007 0.005 0.007 0.006
26 6.790 1.860 -0.040 1.743 1.755 1.742 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.791 1.862 -0.041 1.760 1.744 1.737 -0.102 -0.106 -0.095
0.007 0.007 0.006 0.007 0.006
28 6.789 1.861 -0.041 1.745 1.738 1.756 -0.097 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.793 1.860 -0.041 1.764 1.741 1.739 -0.102 -0.105 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.787 1.861 -0.040 1.747 1.735 1.752 -0.096 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.794 1.861 -0.041 1.749 1.751 1.746 -0.099 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.788 1.861 -0.041 1.744 1.740 1.750 -0.098 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.781 1.860 -0.038 1.735 1.752 1.739 -0.095 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.814 1.888 -0.057 1.797 1.667 1.782 -0.115 -0.076 -0.113
0.007 0.010 0.008 0.009 0.007
35 6.796 1.860 -0.041 1.743 1.759 1.747 -0.098 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.780 1.863 -0.040 1.749 1.735 1.740 -0.098 -0.103 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.759 1.751 1.761 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.809 1.855 -0.040 1.762 1.751 1.755 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.046 1.779 1.758 1.769 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.808 1.855 -0.040 1.757 1.752 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.814 1.855 -0.041 1.766 1.750 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.815 1.856 -0.041 1.760 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.758 1.753 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.760 -0.101 -0.107 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.834 1.857 -0.045 1.771 1.760 1.776 -0.107 -0.106 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
60 6.829 1.857 -0.044 1.766 1.763 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.343 0.235 1.961 1.977 1.965 1.977 1.952 0.010
0.008 0.010 0.008 0.010 0.230 0.233 0.231
14 11.142 0.327 0.246 1.960 1.974 1.963 1.975 1.949 0.010
0.008 0.011 0.009 0.010 0.227 0.238 0.234
15 11.164 0.359 0.229 1.964 1.976 1.970 1.982 1.962 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.212
16 11.165 0.362 0.229 1.961 1.981 1.970 1.974 1.968 0.008
0.006 0.009 0.008 0.009 0.208 0.233 0.239
17 11.155 0.354 0.229 1.965 1.975 1.969 1.980 1.962 0.009
0.009 0.009 0.006 0.009 0.232 0.233 0.213
18 11.157 0.354 0.227 1.958 1.978 1.970 1.976 1.970 0.008
0.007 0.009 0.008 0.009 0.214 0.235 0.234
19 11.135 0.330 0.243 1.950 1.974 1.962 1.974 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.228
20 11.162 0.355 0.230 1.970 1.978 1.972 1.977 1.959 0.008
0.007 0.009 0.007 0.008 0.226 0.236 0.219
21 11.145 0.336 0.241 1.941 1.974 1.965 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.234 0.237 0.225
22 11.192 0.326 0.347 1.981 1.977 1.942 1.968 1.983 0.005
0.010 0.007 0.009 0.005 0.220 0.206 0.207
23 11.143 0.335 0.240 1.952 1.975 1.964 1.974 1.959 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
24 11.179 0.369 0.228 1.969 1.979 1.972 1.978 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.235 0.218
37 11.204 0.397 0.206 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.229 0.226 0.236
38 11.198 0.391 0.208 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.228
39 11.176 0.295 0.274 1.978 1.978 1.970 1.977 1.973 0.005
0.003 0.006 0.006 0.006 0.225 0.241 0.239
40 11.199 0.393 0.207 1.974 1.978 1.973 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.236 0.225 0.228
41 11.199 0.390 0.210 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.224 0.235
42 11.195 0.382 0.213 1.975 1.979 1.973 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
43 11.182 0.371 0.217 1.974 1.978 1.972 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.233
44 11.217 0.404 0.204 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.234 0.227 0.236
45 11.202 0.390 0.209 1.973 1.978 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.231 0.224 0.237
46 11.175 0.329 0.247 1.975 1.977 1.972 1.977 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.232 0.229
47 11.203 0.396 0.206 1.973 1.978 1.974 1.979 1.977 0.006
0.006 0.008 0.005 0.006 0.229 0.224 0.236
48 11.183 0.288 0.282 1.976 1.977 1.970 1.977 1.976 0.006
0.005 0.006 0.005 0.005 0.236 0.245 0.230
61 11.167 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.232
62 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.233 0.233
63 11.167 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.177 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.233
66 11.139 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.217 0.229
67 11.179 0.343 0.231 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.180 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.179 0.343 0.231 1.975 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.169 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.229
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.013 0.590 0.031 0.216 0.213 0.219 0.098 0.086 0.101
0.105 0.079 0.075 0.090 0.111
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1360 MB
siesta: ==============================
Begin CG move = 41
==============================
outcoor: Atomic coordinates (fractional):
0.48496072 0.42198409 0.37904277 1 1 O
0.48428922 0.91907496 0.37649248 1 2 O
0.98849903 0.16970101 0.37652551 1 3 O
1.01267367 0.65766014 0.38196165 1 4 O
0.65134512 0.16975433 0.37583303 1 5 O
0.65478297 0.67348365 0.38023825 1 6 O
0.81955237 0.42176196 0.37882713 1 7 O
0.82091159 0.91885761 0.37624179 1 8 O
0.15250358 0.44377377 0.38136717 1 9 O
0.15592805 0.91649855 0.38058565 1 10 O
0.31516757 0.17071434 0.37647885 1 11 O
0.30768168 0.65987711 0.38439377 1 12 O
0.65125020 0.33860361 0.36787894 2 13 Zn
0.65205092 0.83762418 0.36752882 2 14 Zn
0.98406973 0.33689917 0.36954116 2 15 Zn
0.99052197 0.83806443 0.36931721 2 16 Zn
0.32011539 0.33782622 0.36906593 2 17 Zn
0.31824221 0.82980862 0.36937828 2 18 Zn
0.48312494 0.08677838 0.36660695 2 19 Zn
0.49217670 0.58789545 0.36955518 2 20 Zn
0.15198895 0.07915325 0.36774358 2 21 Zn
0.12034013 0.57739069 0.34988594 2 22 Zn
0.81950580 0.08734957 0.36605402 2 23 Zn
0.81553751 0.58766007 0.36973319 2 24 Zn
0.65144182 0.33161698 0.32357232 1 25 O
0.65104202 0.82863235 0.32367989 1 26 O
0.98709457 0.33673210 0.32540439 1 27 O
0.98737707 0.82749930 0.32569503 1 28 O
0.31639175 0.33336184 0.32531802 1 29 O
0.31686085 0.82765462 0.32545447 1 30 O
0.48400045 0.08120987 0.32270161 1 31 O
0.48382629 0.58298506 0.32519815 1 32 O
0.15063901 0.08039657 0.32323346 1 33 O
0.15235471 0.58299471 0.31260823 1 34 O
0.81879243 0.08243175 0.32231567 1 35 O
0.82295209 0.58370486 0.32551043 1 36 O
0.81823861 0.41481783 0.31067219 2 37 Zn
0.81867075 0.91281615 0.31091384 2 38 Zn
0.15247740 0.40264279 0.30764002 2 39 Zn
0.15205990 0.91274351 0.30994663 2 40 Zn
0.48423773 0.41414234 0.31065640 2 41 Zn
0.48365027 0.91266023 0.31003118 2 42 Zn
0.65070389 0.16434622 0.30893492 2 43 Zn
0.65153934 0.66200041 0.30952656 2 44 Zn
0.31715401 0.16561972 0.30953222 2 45 Zn
0.33144369 0.67071021 0.30736581 2 46 Zn
0.98537220 0.16925599 0.30948145 2 47 Zn
0.97190077 0.67241071 0.30685301 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16304829 0.58822783 0.39729326 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 42
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -5.8486 D
Electric field for dipole correction = 0.000000 -0.000000 0.001617 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.2476 -117980.1633 -117980.2475 0.0622 -4.9555
Dipole moment in unit cell = -0.0000 0.0000 -15.5008 D
Electric field for dipole correction = 0.000000 -0.000000 0.004284 Ry/Bohr/e
siesta: 2 -117984.5612 -117979.7384 -117979.8275 1.6503 -3.4030
Dipole moment in unit cell = -0.0000 0.0000 -6.1345 D
Electric field for dipole correction = 0.000000 -0.000000 0.001696 Ry/Bohr/e
siesta: 3 -117980.2432 -117980.1614 -117980.2288 0.0650 -4.9301
Dipole moment in unit cell = -0.0000 0.0000 -6.1498 D
Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e
siesta: 4 -117980.2430 -117980.1618 -117980.2454 0.0644 -4.9289
Dipole moment in unit cell = -0.0000 0.0000 -6.1705 D
Electric field for dipole correction = 0.000000 -0.000000 0.001706 Ry/Bohr/e
siesta: 5 -117980.2400 -117980.1675 -117980.2509 0.0565 -4.9300
Dipole moment in unit cell = -0.0000 0.0000 -6.0876 D
Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e
siesta: 6 -117980.2382 -117980.1750 -117980.2588 0.0466 -4.9404
Dipole moment in unit cell = -0.0000 0.0000 -6.3277 D
Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e
siesta: 7 -117980.2416 -117980.1929 -117980.2786 0.0223 -4.9230
Dipole moment in unit cell = -0.0000 0.0000 -6.3332 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 8 -117980.2424 -117980.2014 -117980.2833 0.0218 -4.9240
Dipole moment in unit cell = -0.0000 0.0000 -6.2828 D
Electric field for dipole correction = 0.000000 -0.000000 0.001737 Ry/Bohr/e
siesta: 9 -117980.2406 -117980.2085 -117980.2900 0.0184 -4.9293
Dipole moment in unit cell = -0.0000 0.0000 -6.2526 D
Electric field for dipole correction = 0.000000 -0.000000 0.001728 Ry/Bohr/e
siesta: 10 -117980.2389 -117980.2125 -117980.2949 0.0068 -4.9318
Dipole moment in unit cell = -0.0000 0.0000 -6.1796 D
Electric field for dipole correction = 0.000000 -0.000000 0.001708 Ry/Bohr/e
siesta: 11 -117980.2375 -117980.2166 -117980.2999 0.0064 -4.9386
Dipole moment in unit cell = -0.0000 0.0000 -6.1691 D
Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e
siesta: 12 -117980.2375 -117980.2174 -117980.3014 0.0038 -4.9396
Dipole moment in unit cell = -0.0000 0.0000 -6.1150 D
Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e
siesta: 13 -117980.2368 -117980.2221 -117980.3061 0.0090 -4.9430
Dipole moment in unit cell = -0.0000 0.0000 -6.1242 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 14 -117980.2369 -117980.2227 -117980.3072 0.0089 -4.9415
Dipole moment in unit cell = -0.0000 0.0000 -6.1237 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 15 -117980.2367 -117980.2253 -117980.3096 0.0017 -4.9394
Dipole moment in unit cell = -0.0000 0.0000 -6.1242 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 16 -117980.2367 -117980.2256 -117980.3100 0.0022 -4.9392
Dipole moment in unit cell = -0.0000 0.0000 -6.1342 D
Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e
siesta: 17 -117980.2366 -117980.2286 -117980.3131 0.0022 -4.9377
Dipole moment in unit cell = -0.0000 0.0000 -6.1357 D
Electric field for dipole correction = 0.000000 -0.000000 0.001696 Ry/Bohr/e
siesta: 18 -117980.2366 -117980.2292 -117980.3135 0.0011 -4.9373
Dipole moment in unit cell = -0.0000 0.0000 -6.1340 D
Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e
siesta: 19 -117980.2366 -117980.2306 -117980.3150 0.0015 -4.9379
Dipole moment in unit cell = -0.0000 0.0000 -6.1410 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 20 -117980.2365 -117980.2314 -117980.3158 0.0008 -4.9372
Dipole moment in unit cell = -0.0000 0.0000 -6.1395 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 21 -117980.2365 -117980.2321 -117980.3164 0.0007 -4.9376
Dipole moment in unit cell = -0.0000 0.0000 -6.1390 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 22 -117980.2366 -117980.2324 -117980.3167 0.0007 -4.9377
Dipole moment in unit cell = -0.0000 0.0000 -6.1404 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 23 -117980.2365 -117980.2327 -117980.3171 0.0005 -4.9378
Dipole moment in unit cell = -0.0000 0.0000 -6.1400 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: E_KS(eV) = -117980.2330
siesta: Atomic forces (eV/Ang):
1 -0.062748 -0.099660 -0.016535
2 -0.114789 -0.022128 -0.055377
3 -0.066281 -0.020757 -0.028412
4 0.304180 -0.149972 0.093451
5 0.043818 -0.027041 -0.022432
6 -0.076570 0.123303 0.042927
7 -0.019406 -0.077698 -0.022321
8 0.016588 0.094677 -0.045854
9 -0.027023 0.281394 0.067926
10 0.010963 -0.139280 -0.086611
11 0.027558 -0.022348 0.004585
12 -0.020813 -0.053405 0.035886
13 0.064391 -0.060005 -0.032182
14 -0.050351 0.030754 -0.049828
15 -0.116097 -0.010478 -0.031191
16 0.040073 -0.009762 -0.026031
17 0.014099 0.025991 -0.037163
18 -0.029104 0.191164 -0.004921
19 0.050326 0.026365 -0.016732
20 -0.005943 -0.081814 -0.045992
21 -0.019809 -0.030950 -0.121072
22 -0.459483 -0.036479 0.105031
23 -0.077205 -0.021301 -0.038402
24 0.142761 -0.053743 -0.084190
25 0.018928 -0.032350 0.098706
26 -0.010961 0.003179 -0.001439
27 0.050963 0.011304 0.070527
28 0.007564 0.098057 0.002050
29 -0.007289 -0.000202 -0.047893
30 -0.001903 0.055964 0.051199
31 -0.023201 -0.006510 0.000975
32 0.059860 -0.009451 0.054283
33 -0.037769 0.049503 0.025579
34 0.041593 0.013339 -0.129374
35 0.058890 0.038217 0.050700
36 -0.024319 0.004603 0.055369
37 -0.038882 -0.023394 -0.013017
38 0.012011 0.018711 -0.046591
39 0.015153 -0.046002 -0.054765
40 -0.096125 -0.005506 -0.014597
41 -0.055768 -0.035799 -0.007356
42 0.045640 0.018469 0.040946
43 0.025923 -0.018405 0.047623
44 0.045893 0.036860 -0.000374
45 0.036657 -0.034144 -0.020701
46 -0.072517 0.055501 -0.021649
47 -0.040079 0.085426 0.044183
48 0.029346 -0.027405 -0.057188
49 0.064651 0.076228 0.682314
50 0.072564 -0.128867 0.632941
51 0.000051 -0.240282 -0.463780
52 0.010799 -0.113154 0.525765
53 -0.063119 0.055173 0.661586
54 -0.070217 -0.102216 0.479386
55 -0.014107 0.022342 0.428615
56 0.023298 -0.084109 0.780754
57 0.047995 0.133140 0.571633
58 -0.201988 0.137883 -0.273134
59 -0.041838 0.085804 0.644863
60 0.193439 0.134912 -0.035054
61 -0.030762 0.001115 0.180754
62 -0.081173 -0.064996 -0.043148
63 0.025181 0.053054 0.132420
64 0.044644 -0.051181 -0.023243
65 0.014550 0.049014 0.128403
66 0.044656 0.008735 0.270059
67 0.090272 -0.079141 -0.135963
68 0.021063 0.041091 -0.149139
69 -0.077791 -0.076244 -0.136792
70 -0.060600 0.111115 -0.144935
71 -0.005450 -0.061197 0.016492
72 0.044302 0.046599 0.003768
73 0.008898 0.002783 -0.062568
74 0.010317 0.014995 -0.028870
75 -0.004965 -0.003514 -0.052448
76 -0.001209 0.014035 -0.032943
77 0.000023 -0.005189 -0.043944
78 -0.004044 0.012700 0.026126
79 -0.004633 0.015081 -0.009988
80 -0.009016 -0.008355 0.004897
81 0.004500 0.016159 -0.011085
82 0.014645 -0.014551 0.000755
83 0.003359 0.010854 -0.012020
84 -0.003868 -0.012771 0.005358
85 -0.004970 0.034370 0.102861
86 -0.013750 0.044808 0.074985
87 0.001704 0.041078 0.110551
88 0.013263 0.041453 0.087476
89 0.001137 0.033290 0.115096
90 -0.002603 0.035491 0.098738
91 0.001448 -0.037708 -0.103072
92 -0.001266 -0.012633 -0.106389
93 -0.004246 -0.025618 -0.097380
94 -0.001174 -0.010690 -0.095011
95 0.001876 -0.025169 -0.098302
96 0.001903 -0.006211 -0.098438
97 -0.001125 0.022523 0.151613
98 -0.002372 0.019727 0.159497
99 0.001386 0.023755 0.152183
100 0.003145 0.020044 0.159443
101 0.000203 0.021650 0.149698
102 0.000836 0.020716 0.155116
103 0.003508 -0.014863 0.012475
104 0.002971 -0.020156 0.012688
105 -0.002356 -0.015082 0.010073
106 -0.001669 -0.019617 0.010526
107 -0.000709 -0.011630 0.016496
108 -0.000085 -0.018130 0.014648
109 0.000875 -0.170261 -0.167331
110 0.002194 -0.171079 -0.170001
111 0.000109 -0.169568 -0.168116
112 -0.000083 -0.169211 -0.173063
113 -0.002074 -0.168788 -0.167963
114 -0.003063 -0.170983 -0.170396
115 -0.002120 0.067842 -0.202584
116 -0.001916 0.072291 -0.203438
117 -0.000669 0.068106 -0.200466
118 -0.000823 0.069358 -0.203325
119 0.002479 0.065457 -0.203097
120 0.000867 0.071853 -0.203141
121 -0.000475 0.067333 -0.342297
122 -0.000765 0.066658 -0.338866
123 0.000404 0.068296 -0.336642
124 0.000901 0.067524 -0.335590
125 -0.000060 0.067207 -0.349661
126 0.000121 0.064967 -0.349929
127 -0.000050 -0.030068 -0.205534
128 -0.000132 -0.030630 -0.207808
129 0.000059 -0.030906 -0.210462
130 0.000110 -0.031075 -0.210039
131 -0.000001 -0.028789 -0.197184
132 -0.000054 -0.028971 -0.196246
133 -0.025644 0.000287 -0.133145
----------------------------------------
Tot -0.359579 -0.137919 -0.421162
----------------------------------------
Max 0.780754
Res 0.132059 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.459483 constrained
Stress-tensor-Voigt (kbar): -17.33 -17.02 -7.43 0.02 -0.37 0.21
(Free)E + p*V (eV/cell) -117934.2352
Target enthalpy (eV/cell) -117980.3173
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.766 1.850 -0.029 1.636 1.918 1.664 -0.076 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.743 1.848 -0.027 1.640 1.894 1.649 -0.077 -0.136 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.745 1.847 -0.027 1.655 1.910 1.621 -0.073 -0.139 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.732 1.829 -0.024 1.759 1.670 1.732 -0.092 -0.076 -0.096
0.008 0.005 0.003 0.007 0.006
5 6.728 1.850 -0.026 1.640 1.895 1.625 -0.076 -0.135 -0.074
0.007 0.006 0.003 0.006 0.006
6 6.762 1.854 -0.031 1.629 1.914 1.661 -0.077 -0.140 -0.074
0.007 0.006 0.004 0.006 0.006
7 6.767 1.846 -0.028 1.636 1.925 1.660 -0.075 -0.146 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.748 1.847 -0.027 1.646 1.905 1.639 -0.079 -0.138 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.738 1.823 -0.023 1.721 1.686 1.770 -0.099 -0.081 -0.087
0.004 0.007 0.003 0.004 0.009
10 6.768 1.855 -0.031 1.673 1.911 1.630 -0.080 -0.144 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.743 1.848 -0.027 1.652 1.905 1.626 -0.074 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
12 6.736 1.805 -0.013 1.735 1.697 1.737 -0.080 -0.079 -0.091
0.007 0.004 0.003 0.006 0.005
25 6.794 1.860 -0.041 1.747 1.755 1.742 -0.099 -0.108 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.790 1.860 -0.040 1.744 1.755 1.742 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.008 0.006
27 6.790 1.861 -0.041 1.760 1.741 1.737 -0.103 -0.105 -0.095
0.007 0.007 0.006 0.007 0.006
28 6.788 1.861 -0.040 1.746 1.736 1.754 -0.097 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.790 1.860 -0.040 1.762 1.738 1.738 -0.102 -0.104 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.787 1.861 -0.040 1.748 1.734 1.751 -0.097 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.795 1.861 -0.041 1.750 1.752 1.746 -0.099 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.785 1.861 -0.040 1.744 1.738 1.748 -0.098 -0.104 -0.096
0.006 0.007 0.006 0.007 0.006
33 6.784 1.860 -0.039 1.739 1.753 1.739 -0.096 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.811 1.887 -0.056 1.796 1.666 1.783 -0.114 -0.078 -0.112
0.007 0.009 0.007 0.009 0.007
35 6.799 1.860 -0.042 1.746 1.759 1.748 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.781 1.862 -0.040 1.748 1.735 1.743 -0.098 -0.103 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.810 1.855 -0.040 1.759 1.751 1.760 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.809 1.855 -0.040 1.762 1.751 1.755 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.834 1.857 -0.045 1.779 1.758 1.769 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.814 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
53 6.810 1.855 -0.040 1.759 1.752 1.760 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.815 1.855 -0.041 1.767 1.750 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.815 1.856 -0.041 1.760 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.758 1.753 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.758 1.754 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.833 1.857 -0.045 1.770 1.760 1.776 -0.107 -0.106 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.810 1.856 -0.041 1.756 1.755 1.758 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.008 0.007
60 6.829 1.857 -0.044 1.766 1.763 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.341 0.236 1.961 1.977 1.965 1.977 1.952 0.010
0.008 0.010 0.008 0.010 0.230 0.233 0.232
14 11.142 0.327 0.246 1.960 1.974 1.963 1.975 1.949 0.010
0.008 0.011 0.009 0.010 0.227 0.238 0.234
15 11.168 0.365 0.226 1.965 1.976 1.970 1.982 1.963 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.212
16 11.165 0.361 0.230 1.960 1.981 1.970 1.974 1.967 0.008
0.006 0.009 0.008 0.009 0.208 0.233 0.239
17 11.156 0.360 0.227 1.965 1.976 1.969 1.981 1.962 0.009
0.008 0.009 0.006 0.009 0.232 0.232 0.213
18 11.157 0.353 0.228 1.959 1.978 1.970 1.975 1.969 0.008
0.007 0.009 0.008 0.009 0.214 0.235 0.235
19 11.135 0.329 0.243 1.950 1.974 1.962 1.974 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
20 11.165 0.359 0.228 1.970 1.978 1.972 1.977 1.960 0.008
0.007 0.009 0.007 0.008 0.226 0.236 0.220
21 11.144 0.334 0.242 1.941 1.974 1.965 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.233 0.236 0.226
22 11.194 0.336 0.337 1.982 1.977 1.942 1.970 1.983 0.005
0.010 0.007 0.009 0.005 0.219 0.207 0.205
23 11.142 0.332 0.242 1.952 1.974 1.964 1.973 1.959 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
24 11.179 0.369 0.227 1.970 1.979 1.972 1.978 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.236 0.218
37 11.207 0.402 0.203 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.236
38 11.197 0.389 0.210 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.229
39 11.177 0.300 0.271 1.978 1.978 1.970 1.977 1.973 0.005
0.004 0.006 0.006 0.006 0.225 0.240 0.239
40 11.200 0.394 0.207 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.225 0.228
41 11.201 0.394 0.207 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
42 11.193 0.380 0.214 1.975 1.979 1.973 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
43 11.182 0.371 0.217 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.222 0.232
44 11.216 0.404 0.204 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.234 0.226 0.236
45 11.202 0.392 0.208 1.973 1.979 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.231 0.223 0.236
46 11.177 0.332 0.245 1.975 1.977 1.972 1.978 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.232 0.229
47 11.200 0.392 0.207 1.973 1.978 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.229 0.224 0.236
48 11.183 0.295 0.276 1.976 1.977 1.970 1.977 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.244 0.230
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.233
62 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.232
63 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.170 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.139 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.217 0.229
67 11.179 0.343 0.231 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
68 11.178 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.179 0.344 0.231 1.975 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.009 0.585 0.031 0.218 0.208 0.220 0.097 0.088 0.101
0.105 0.078 0.076 0.090 0.111
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 14. Mean atomic displacement = 0.0180
* Maximum dynamic memory allocated = 1363 MB
siesta: ==============================
Begin CG move = 42
==============================
outcoor: Atomic coordinates (fractional):
0.48335962 0.42173736 0.37901007 1 1 O
0.48296295 0.91869379 0.37627681 1 2 O
0.98781289 0.17000096 0.37636252 1 3 O
1.01459826 0.65810185 0.38156166 1 4 O
0.65115426 0.17013266 0.37583667 1 5 O
0.65392304 0.67393060 0.38030883 1 6 O
0.81946632 0.42127429 0.37892862 1 7 O
0.82038669 0.91969895 0.37624595 1 8 O
0.15165391 0.44430190 0.38096434 1 9 O
0.15581215 0.91683161 0.38056240 1 10 O
0.31593612 0.17105803 0.37662296 1 11 O
0.30768892 0.65981800 0.38443349 1 12 O
0.65100822 0.33866055 0.36802680 2 13 Zn
0.65164251 0.83762510 0.36747619 2 14 Zn
0.98296657 0.33712246 0.36958926 2 15 Zn
0.99043621 0.83859911 0.36905267 2 16 Zn
0.31920379 0.33780594 0.36863563 2 17 Zn
0.31735565 0.82943724 0.36943830 2 18 Zn
0.48343867 0.08683455 0.36659272 2 19 Zn
0.49165168 0.58772433 0.36952068 2 20 Zn
0.15207566 0.07924075 0.36771807 2 21 Zn
0.11335499 0.57711187 0.34931270 2 22 Zn
0.81871760 0.08750828 0.36613419 2 23 Zn
0.81553577 0.58745144 0.36975319 2 24 Zn
0.65157096 0.33156755 0.32375081 1 25 O
0.65102928 0.82857293 0.32365868 1 26 O
0.98679452 0.33784055 0.32548096 1 27 O
0.98759120 0.82743812 0.32554822 1 28 O
0.31661588 0.33341817 0.32509746 1 29 O
0.31655800 0.82715495 0.32551260 1 30 O
0.48374446 0.08114731 0.32261067 1 31 O
0.48430018 0.58276482 0.32532730 1 32 O
0.15048488 0.08052102 0.32318479 1 33 O
0.15278000 0.58296370 0.31225325 1 34 O
0.81927953 0.08295127 0.32226309 1 35 O
0.82273177 0.58327450 0.32564210 1 36 O
0.81760487 0.41479500 0.31055112 2 37 Zn
0.81879678 0.91307441 0.31078185 2 38 Zn
0.15240299 0.40245309 0.30756884 2 39 Zn
0.15193073 0.91260569 0.30987133 2 40 Zn
0.48451358 0.41430550 0.31087687 2 41 Zn
0.48351525 0.91256211 0.31011879 2 42 Zn
0.65078584 0.16443509 0.30891862 2 43 Zn
0.65173104 0.66213152 0.30957111 2 44 Zn
0.31724862 0.16575691 0.30944276 2 45 Zn
0.33198482 0.67067575 0.30731627 2 46 Zn
0.98534939 0.17126661 0.30958474 2 47 Zn
0.97147397 0.67203524 0.30668581 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16380451 0.58716791 0.39665417 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 43
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.8059 D
Electric field for dipole correction = 0.000000 -0.000000 0.001881 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.2951 -117980.3874 -117980.4717 0.0565 -4.9200
Dipole moment in unit cell = 0.0000 -0.0000 2.9293 D
Electric field for dipole correction = -0.000000 0.000000 -0.000810 Ry/Bohr/e
siesta: 2 -117990.9595 -117979.8444 -117979.9247 0.9378 -4.0262
Dipole moment in unit cell = -0.0000 0.0000 -6.4876 D
Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e
siesta: 3 -117980.2737 -117980.3839 -117980.4465 0.0325 -4.9538
Dipole moment in unit cell = -0.0000 0.0000 -6.3419 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: 4 -117980.2711 -117980.3809 -117980.4634 0.0308 -4.9650
Dipole moment in unit cell = -0.0000 0.0000 -6.3870 D
Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e
siesta: 5 -117980.2708 -117980.3804 -117980.4657 0.0307 -4.9609
Dipole moment in unit cell = -0.0000 0.0000 -6.2515 D
Electric field for dipole correction = 0.000000 -0.000000 0.001728 Ry/Bohr/e
siesta: 6 -117980.2671 -117980.3566 -117980.4408 0.0214 -4.9578
Dipole moment in unit cell = -0.0000 0.0000 -6.2202 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 7 -117980.2673 -117980.3294 -117980.4148 0.0219 -4.9458
Dipole moment in unit cell = -0.0000 0.0000 -6.1907 D
Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e
siesta: 8 -117980.2675 -117980.3078 -117980.3925 0.0155 -4.9401
Dipole moment in unit cell = -0.0000 0.0000 -6.1949 D
Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e
siesta: 9 -117980.2682 -117980.2969 -117980.3814 0.0124 -4.9367
Dipole moment in unit cell = -0.0000 0.0000 -6.1260 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 10 -117980.2684 -117980.2754 -117980.3592 0.0141 -4.9405
Dipole moment in unit cell = -0.0000 0.0000 -6.1230 D
Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e
siesta: 11 -117980.2681 -117980.2726 -117980.3567 0.0099 -4.9409
Dipole moment in unit cell = -0.0000 0.0000 -6.1623 D
Electric field for dipole correction = 0.000000 -0.000000 0.001703 Ry/Bohr/e
siesta: 12 -117980.2668 -117980.2670 -117980.3512 0.0055 -4.9418
Dipole moment in unit cell = -0.0000 0.0000 -6.1927 D
Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e
siesta: 13 -117980.2663 -117980.2632 -117980.3473 0.0075 -4.9434
Dipole moment in unit cell = -0.0000 0.0000 -6.2343 D
Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e
siesta: 14 -117980.2658 -117980.2597 -117980.3435 0.0038 -4.9451
Dipole moment in unit cell = -0.0000 0.0000 -6.2398 D
Electric field for dipole correction = 0.000000 -0.000000 0.001725 Ry/Bohr/e
siesta: 15 -117980.2656 -117980.2595 -117980.3432 0.0032 -4.9463
Dipole moment in unit cell = -0.0000 0.0000 -6.2362 D
Electric field for dipole correction = 0.000000 -0.000000 0.001724 Ry/Bohr/e
siesta: 16 -117980.2651 -117980.2595 -117980.3434 0.0015 -4.9482
Dipole moment in unit cell = -0.0000 0.0000 -6.2391 D
Electric field for dipole correction = 0.000000 -0.000000 0.001725 Ry/Bohr/e
siesta: 17 -117980.2650 -117980.2603 -117980.3444 0.0013 -4.9491
Dipole moment in unit cell = -0.0000 0.0000 -6.2368 D
Electric field for dipole correction = 0.000000 -0.000000 0.001724 Ry/Bohr/e
siesta: 18 -117980.2650 -117980.2605 -117980.3448 0.0007 -4.9496
Dipole moment in unit cell = -0.0000 0.0000 -6.2358 D
Electric field for dipole correction = 0.000000 -0.000000 0.001724 Ry/Bohr/e
siesta: 19 -117980.2650 -117980.2614 -117980.3457 0.0006 -4.9495
Dipole moment in unit cell = -0.0000 0.0000 -6.2347 D
Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e
siesta: 20 -117980.2650 -117980.2614 -117980.3457 0.0006 -4.9494
Dipole moment in unit cell = -0.0000 0.0000 -6.2320 D
Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e
siesta: 21 -117980.2650 -117980.2611 -117980.3454 0.0004 -4.9491
Dipole moment in unit cell = -0.0000 0.0000 -6.2316 D
Electric field for dipole correction = 0.000000 -0.000000 0.001722 Ry/Bohr/e
siesta: E_KS(eV) = -117980.2612
siesta: Atomic forces (eV/Ang):
1 0.075820 -0.094704 -0.040202
2 0.023413 0.045429 -0.046888
3 0.018660 -0.082492 -0.021521
4 -0.013740 -0.092901 0.090956
5 0.020573 -0.072051 0.003982
6 0.053405 -0.003088 -0.003454
7 -0.133530 0.103117 0.025377
8 0.055802 -0.053203 -0.055612
9 -0.010832 0.014948 -0.059959
10 -0.057005 -0.127801 -0.074331
11 -0.081162 -0.074804 -0.036640
12 0.193718 0.042324 0.024042
13 -0.004614 0.003453 -0.051769
14 -0.017616 0.074812 -0.021488
15 0.081103 -0.088898 -0.044342
16 -0.012883 -0.018704 0.032246
17 0.019649 0.022728 -0.120070
18 0.021368 0.151798 -0.026378
19 -0.012287 -0.002822 -0.025042
20 -0.018492 -0.037393 0.003445
21 -0.008840 0.054090 -0.103692
22 -0.506055 -0.056390 -0.033433
23 0.018970 -0.009681 -0.091049
24 -0.001433 0.022276 -0.006541
25 0.009639 -0.043066 0.062110
26 0.033933 0.034269 -0.006092
27 0.068594 0.027870 0.063756
28 -0.052576 0.054798 0.009920
29 -0.050867 -0.029615 -0.041032
30 0.007699 0.106615 0.017637
31 0.020460 0.013640 0.023765
32 0.029905 0.037949 0.006161
33 -0.041891 0.073772 0.020854
34 0.014920 -0.007457 -0.075966
35 0.034268 0.015353 0.050886
36 0.049420 0.029188 0.028492
37 0.005425 -0.034431 -0.008677
38 -0.016466 0.012716 0.010807
39 0.042639 0.015073 -0.036509
40 -0.038074 0.046797 0.004153
41 -0.050581 -0.024741 -0.084290
42 0.019006 0.012465 0.056427
43 0.005518 -0.038060 0.066142
44 0.002252 0.009952 -0.027042
45 0.013728 -0.062396 0.000555
46 -0.063205 0.020551 0.056745
47 -0.019431 -0.249629 -0.005760
48 0.018129 0.078245 -0.013807
49 0.063870 0.081218 0.678573
50 0.073135 -0.133188 0.612830
51 -0.010322 -0.254888 -0.512863
52 0.009586 -0.116322 0.504097
53 -0.052961 0.056553 0.694968
54 -0.070192 -0.107217 0.494536
55 -0.011212 0.027996 0.426409
56 0.034431 -0.087456 0.798936
57 0.048481 0.152636 0.587633
58 -0.220468 0.141246 -0.341935
59 -0.043954 0.085075 0.623296
60 0.204081 0.139651 -0.059294
61 -0.024389 0.008964 0.186335
62 -0.091120 -0.061049 -0.062570
63 0.025229 0.047429 0.135500
64 0.042764 -0.064858 -0.023332
65 0.008590 0.053309 0.134989
66 0.056198 0.002835 0.277598
67 0.101147 -0.072924 -0.132673
68 0.028734 0.043267 -0.149603
69 -0.067138 -0.085238 -0.151882
70 -0.057580 0.118912 -0.153323
71 -0.027760 -0.061514 0.010557
72 0.033191 0.049500 0.003124
73 0.009001 0.001282 -0.061438
74 0.011860 0.014355 -0.023319
75 -0.004613 -0.003377 -0.052854
76 -0.000328 0.015988 -0.034808
77 -0.000194 -0.006368 -0.043590
78 -0.006302 0.014201 0.030381
79 -0.005824 0.014797 -0.012457
80 -0.010462 -0.008619 0.004461
81 0.002423 0.018679 -0.010341
82 0.014282 -0.016134 0.005346
83 0.006527 0.011013 -0.011860
84 -0.001979 -0.013291 0.006222
85 -0.004612 0.034580 0.103829
86 -0.013430 0.044691 0.072046
87 0.001967 0.041922 0.110648
88 0.015093 0.041601 0.087306
89 0.000466 0.033579 0.115160
90 -0.004804 0.035618 0.098234
91 0.002501 -0.039393 -0.102839
92 0.000287 -0.011814 -0.106917
93 -0.004590 -0.027233 -0.098949
94 -0.002398 -0.009947 -0.095907
95 0.001163 -0.025124 -0.096295
96 0.001537 -0.005827 -0.097528
97 -0.001254 0.022179 0.151057
98 -0.002800 0.019674 0.159261
99 0.001356 0.023638 0.151994
100 0.003101 0.020172 0.160121
101 0.000357 0.021433 0.149356
102 0.001299 0.020739 0.154934
103 0.003632 -0.014621 0.012370
104 0.003193 -0.020347 0.012885
105 -0.002272 -0.015136 0.009540
106 -0.001614 -0.019811 0.010388
107 -0.000941 -0.011400 0.016430
108 -0.000380 -0.018407 0.014772
109 0.000805 -0.170081 -0.167230
110 0.002205 -0.171237 -0.169788
111 0.000259 -0.169301 -0.168053
112 0.000228 -0.169284 -0.173297
113 -0.002128 -0.168527 -0.167910
114 -0.003364 -0.171102 -0.170609
115 -0.002093 0.067842 -0.202519
116 -0.001861 0.072426 -0.203754
117 -0.000866 0.068178 -0.200335
118 -0.001003 0.069309 -0.203297
119 0.002657 0.065499 -0.202858
120 0.001003 0.071860 -0.203089
121 -0.000446 0.067307 -0.342510
122 -0.000755 0.066692 -0.338994
123 0.000440 0.068284 -0.336794
124 0.000965 0.067533 -0.335678
125 -0.000111 0.067213 -0.349811
126 0.000007 0.064975 -0.349988
127 -0.000044 -0.030040 -0.205506
128 -0.000129 -0.030614 -0.207761
129 0.000059 -0.030863 -0.210433
130 0.000123 -0.031049 -0.209999
131 -0.000005 -0.028743 -0.197151
132 -0.000069 -0.028948 -0.196195
133 0.037271 0.133108 0.008366
----------------------------------------
Tot -0.156823 -0.282430 -0.638769
----------------------------------------
Max 0.798936
Res 0.132566 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.506055 constrained
Stress-tensor-Voigt (kbar): -17.39 -17.28 -7.69 -0.01 -0.41 0.16
(Free)E + p*V (eV/cell) -117933.6303
Target enthalpy (eV/cell) -117980.3455
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.764 1.850 -0.029 1.634 1.916 1.665 -0.076 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.742 1.847 -0.027 1.641 1.893 1.649 -0.077 -0.136 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.744 1.847 -0.027 1.656 1.909 1.621 -0.073 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.740 1.832 -0.027 1.761 1.671 1.743 -0.094 -0.076 -0.099
0.008 0.005 0.004 0.007 0.006
5 6.731 1.850 -0.026 1.640 1.898 1.625 -0.075 -0.136 -0.074
0.007 0.006 0.003 0.006 0.007
6 6.760 1.854 -0.031 1.627 1.912 1.661 -0.077 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.770 1.845 -0.028 1.637 1.928 1.660 -0.075 -0.147 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.747 1.847 -0.027 1.646 1.905 1.638 -0.078 -0.138 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.748 1.824 -0.024 1.732 1.691 1.769 -0.103 -0.082 -0.088
0.004 0.008 0.003 0.004 0.009
10 6.768 1.855 -0.031 1.674 1.910 1.629 -0.080 -0.144 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.740 1.849 -0.027 1.651 1.902 1.625 -0.073 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
12 6.743 1.804 -0.013 1.734 1.702 1.744 -0.081 -0.079 -0.093
0.007 0.004 0.003 0.006 0.005
25 6.795 1.860 -0.041 1.747 1.755 1.743 -0.100 -0.108 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.791 1.860 -0.040 1.743 1.755 1.742 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.792 1.862 -0.041 1.760 1.743 1.738 -0.103 -0.105 -0.096
0.007 0.007 0.006 0.007 0.006
28 6.789 1.861 -0.040 1.746 1.738 1.755 -0.097 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.794 1.860 -0.041 1.765 1.741 1.739 -0.102 -0.105 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.786 1.861 -0.040 1.748 1.734 1.751 -0.096 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.795 1.860 -0.041 1.749 1.752 1.746 -0.099 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.786 1.861 -0.040 1.743 1.738 1.750 -0.098 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.781 1.860 -0.038 1.737 1.750 1.739 -0.095 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.809 1.888 -0.056 1.795 1.669 1.778 -0.114 -0.079 -0.112
0.007 0.009 0.007 0.009 0.007
35 6.797 1.860 -0.041 1.745 1.759 1.748 -0.099 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.781 1.863 -0.040 1.751 1.733 1.741 -0.098 -0.103 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.759 1.751 1.761 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.810 1.855 -0.040 1.763 1.751 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.835 1.857 -0.046 1.780 1.758 1.770 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.814 1.855 -0.041 1.766 1.750 1.761 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.760 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.758 1.753 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.760 -0.101 -0.107 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.835 1.857 -0.046 1.772 1.760 1.777 -0.108 -0.106 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
60 6.829 1.857 -0.044 1.766 1.762 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.340 0.236 1.962 1.977 1.965 1.977 1.952 0.010
0.008 0.010 0.008 0.010 0.230 0.233 0.231
14 11.142 0.328 0.246 1.960 1.974 1.963 1.975 1.949 0.010
0.008 0.011 0.009 0.010 0.227 0.237 0.234
15 11.165 0.359 0.229 1.964 1.976 1.970 1.982 1.962 0.009
0.008 0.009 0.006 0.008 0.237 0.233 0.212
16 11.164 0.362 0.229 1.961 1.981 1.970 1.974 1.968 0.008
0.006 0.009 0.008 0.009 0.207 0.233 0.239
17 11.155 0.356 0.229 1.965 1.975 1.969 1.980 1.962 0.009
0.009 0.009 0.006 0.009 0.232 0.232 0.213
18 11.153 0.348 0.230 1.958 1.978 1.969 1.975 1.969 0.008
0.007 0.010 0.008 0.009 0.214 0.235 0.234
19 11.135 0.330 0.243 1.950 1.974 1.962 1.974 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.229
20 11.163 0.357 0.229 1.970 1.977 1.972 1.977 1.959 0.008
0.007 0.009 0.007 0.008 0.226 0.235 0.220
21 11.147 0.338 0.240 1.942 1.974 1.964 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.234 0.236 0.226
22 11.195 0.323 0.348 1.981 1.977 1.944 1.967 1.983 0.005
0.010 0.007 0.009 0.005 0.220 0.209 0.207
23 11.140 0.330 0.243 1.951 1.974 1.964 1.973 1.958 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.230
24 11.184 0.374 0.226 1.970 1.979 1.973 1.979 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.235 0.218
37 11.206 0.401 0.204 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.229 0.226 0.236
38 11.198 0.391 0.208 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.228
39 11.176 0.295 0.274 1.978 1.977 1.970 1.977 1.973 0.005
0.004 0.006 0.006 0.006 0.226 0.241 0.239
40 11.199 0.393 0.207 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.225 0.228
41 11.200 0.391 0.209 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
42 11.194 0.381 0.213 1.975 1.979 1.973 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
43 11.184 0.373 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.217 0.404 0.204 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.234 0.227 0.236
45 11.201 0.390 0.209 1.973 1.979 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.230 0.224 0.237
46 11.177 0.334 0.244 1.975 1.977 1.972 1.977 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.231 0.229
47 11.202 0.394 0.207 1.973 1.978 1.974 1.979 1.977 0.006
0.006 0.008 0.005 0.006 0.229 0.224 0.236
48 11.186 0.292 0.280 1.976 1.977 1.969 1.977 1.977 0.005
0.005 0.006 0.005 0.005 0.236 0.246 0.230
61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.233 0.232
63 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.233
66 11.138 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.217 0.229
67 11.179 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.180 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.179 0.343 0.232 1.975 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.169 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.229
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.987 0.563 0.033 0.215 0.210 0.218 0.097 0.088 0.100
0.107 0.080 0.075 0.091 0.112
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1365 MB
siesta: ==============================
Begin CG move = 43
==============================
outcoor: Atomic coordinates (fractional):
0.48100876 0.42137510 0.37896204 1 1 O
0.48101563 0.91813413 0.37596016 1 2 O
0.98680545 0.17044136 0.37612320 1 3 O
1.01742409 0.65875042 0.38097436 1 4 O
0.65087402 0.17068814 0.37584203 1 5 O
0.65266041 0.67458686 0.38041245 1 6 O
0.81933998 0.42055826 0.37907764 1 7 O
0.81961600 0.92093426 0.37625205 1 8 O
0.15040637 0.44507734 0.38037287 1 9 O
0.15564198 0.91732062 0.38052827 1 10 O
0.31706457 0.17156266 0.37683456 1 11 O
0.30769954 0.65973120 0.38449181 1 12 O
0.65065294 0.33874415 0.36824390 2 13 Zn
0.65104286 0.83762644 0.36739893 2 14 Zn
0.98134681 0.33745031 0.36965988 2 15 Zn
0.99031030 0.83938417 0.36866426 2 16 Zn
0.31786531 0.33777617 0.36800384 2 17 Zn
0.31605393 0.82889195 0.36952643 2 18 Zn
0.48389930 0.08691702 0.36657181 2 19 Zn
0.49088080 0.58747308 0.36947002 2 20 Zn
0.15220296 0.07936922 0.36768061 2 21 Zn
0.10309889 0.57670250 0.34847103 2 22 Zn
0.81756030 0.08774130 0.36625190 2 23 Zn
0.81553323 0.58714512 0.36978257 2 24 Zn
0.65176056 0.33149497 0.32401289 1 25 O
0.65101057 0.82848568 0.32362753 1 26 O
0.98635397 0.33946806 0.32559339 1 27 O
0.98790561 0.82734829 0.32533265 1 28 O
0.31694495 0.33350086 0.32477362 1 29 O
0.31611335 0.82642129 0.32559795 1 30 O
0.48336861 0.08105546 0.32247715 1 31 O
0.48499598 0.58244144 0.32551695 1 32 O
0.15025858 0.08070375 0.32311332 1 33 O
0.15340444 0.58291818 0.31173204 1 34 O
0.81999472 0.08371406 0.32218589 1 35 O
0.82240827 0.58264263 0.32583542 1 36 O
0.81667435 0.41476148 0.31037337 2 37 Zn
0.81898181 0.91345359 0.31058804 2 38 Zn
0.15229374 0.40217456 0.30746434 2 39 Zn
0.15174107 0.91240333 0.30976077 2 40 Zn
0.48491861 0.41454506 0.31120058 2 41 Zn
0.48331699 0.91241804 0.31024743 2 42 Zn
0.65090616 0.16456557 0.30889469 2 43 Zn
0.65201252 0.66232402 0.30963653 2 44 Zn
0.31738753 0.16595834 0.30931141 2 45 Zn
0.33277935 0.67062514 0.30724353 2 46 Zn
0.98531590 0.17421874 0.30973641 2 47 Zn
0.97084731 0.67148394 0.30644031 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16491485 0.58561166 0.39571580 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 44
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.0659 D
Electric field for dipole correction = 0.000000 -0.000000 0.001953 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.2864 -117980.4092 -117980.4935 0.0945 -4.9311
Dipole moment in unit cell = 0.0000 -0.0000 4.0728 D
Electric field for dipole correction = -0.000000 0.000000 -0.001126 Ry/Bohr/e
siesta: 2 -117993.2499 -117979.5790 -117979.6596 0.9473 -3.8566
Dipole moment in unit cell = -0.0000 0.0000 -6.6143 D
Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e
siesta: 3 -117980.2513 -117980.4028 -117980.4643 0.0426 -4.9801
Dipole moment in unit cell = -0.0000 0.0000 -6.5000 D
Electric field for dipole correction = 0.000000 -0.000000 0.001797 Ry/Bohr/e
siesta: 4 -117980.2498 -117980.3993 -117980.4827 0.0409 -4.9879
Dipole moment in unit cell = -0.0000 0.0000 -6.5589 D
Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e
siesta: 5 -117980.2485 -117980.3981 -117980.4837 0.0405 -4.9826
Dipole moment in unit cell = -0.0000 0.0000 -6.4031 D
Electric field for dipole correction = 0.000000 -0.000000 0.001770 Ry/Bohr/e
siesta: 6 -117980.2425 -117980.3696 -117980.4537 0.0292 -4.9797
Dipole moment in unit cell = -0.0000 0.0000 -6.4030 D
Electric field for dipole correction = 0.000000 -0.000000 0.001770 Ry/Bohr/e
siesta: 7 -117980.2404 -117980.3349 -117980.4205 0.0243 -4.9621
Dipole moment in unit cell = -0.0000 0.0000 -6.3569 D
Electric field for dipole correction = 0.000000 -0.000000 0.001757 Ry/Bohr/e
siesta: 8 -117980.2396 -117980.3014 -117980.3856 0.0255 -4.9530
Dipole moment in unit cell = -0.0000 0.0000 -6.3742 D
Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e
siesta: 9 -117980.2417 -117980.2849 -117980.3695 0.0286 -4.9453
Dipole moment in unit cell = -0.0000 0.0000 -6.2947 D
Electric field for dipole correction = 0.000000 -0.000000 0.001740 Ry/Bohr/e
siesta: 10 -117980.2418 -117980.2509 -117980.3344 0.0177 -4.9497
Dipole moment in unit cell = -0.0000 0.0000 -6.2681 D
Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e
siesta: 11 -117980.2416 -117980.2467 -117980.3296 0.0158 -4.9512
Dipole moment in unit cell = -0.0000 0.0000 -6.2571 D
Electric field for dipole correction = 0.000000 -0.000000 0.001729 Ry/Bohr/e
siesta: 12 -117980.2397 -117980.2379 -117980.3213 0.0093 -4.9568
Dipole moment in unit cell = -0.0000 0.0000 -6.2634 D
Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e
siesta: 13 -117980.2390 -117980.2358 -117980.3198 0.0123 -4.9579
Dipole moment in unit cell = -0.0000 0.0000 -6.3673 D
Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e
siesta: 14 -117980.2372 -117980.2253 -117980.3094 0.0080 -4.9596
Dipole moment in unit cell = -0.0000 0.0000 -6.3689 D
Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e
siesta: 15 -117980.2371 -117980.2255 -117980.3088 0.0059 -4.9600
Dipole moment in unit cell = -0.0000 0.0000 -6.3708 D
Electric field for dipole correction = 0.000000 -0.000000 0.001761 Ry/Bohr/e
siesta: 16 -117980.2363 -117980.2254 -117980.3087 0.0027 -4.9639
Dipole moment in unit cell = -0.0000 0.0000 -6.3709 D
Electric field for dipole correction = 0.000000 -0.000000 0.001761 Ry/Bohr/e
siesta: 17 -117980.2360 -117980.2257 -117980.3094 0.0033 -4.9649
Dipole moment in unit cell = -0.0000 0.0000 -6.3846 D
Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e
siesta: 18 -117980.2358 -117980.2272 -117980.3110 0.0022 -4.9657
Dipole moment in unit cell = -0.0000 0.0000 -6.3825 D
Electric field for dipole correction = 0.000000 -0.000000 0.001764 Ry/Bohr/e
siesta: 19 -117980.2357 -117980.2277 -117980.3116 0.0018 -4.9662
Dipole moment in unit cell = -0.0000 0.0000 -6.3824 D
Electric field for dipole correction = 0.000000 -0.000000 0.001764 Ry/Bohr/e
siesta: 20 -117980.2357 -117980.2279 -117980.3119 0.0017 -4.9662
Dipole moment in unit cell = -0.0000 0.0000 -6.3832 D
Electric field for dipole correction = 0.000000 -0.000000 0.001764 Ry/Bohr/e
siesta: 21 -117980.2358 -117980.2282 -117980.3122 0.0013 -4.9654
Dipole moment in unit cell = -0.0000 0.0000 -6.3831 D
Electric field for dipole correction = 0.000000 -0.000000 0.001764 Ry/Bohr/e
siesta: 22 -117980.2357 -117980.2287 -117980.3126 0.0012 -4.9652
Dipole moment in unit cell = -0.0000 0.0000 -6.3776 D
Electric field for dipole correction = 0.000000 -0.000000 0.001763 Ry/Bohr/e
siesta: 23 -117980.2357 -117980.2297 -117980.3136 0.0010 -4.9656
Dipole moment in unit cell = -0.0000 0.0000 -6.3734 D
Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e
siesta: 24 -117980.2357 -117980.2306 -117980.3146 0.0010 -4.9654
Dipole moment in unit cell = -0.0000 0.0000 -6.3722 D
Electric field for dipole correction = 0.000000 -0.000000 0.001761 Ry/Bohr/e
siesta: 25 -117980.2356 -117980.2309 -117980.3149 0.0009 -4.9655
Dipole moment in unit cell = -0.0000 0.0000 -6.3666 D
Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e
siesta: 26 -117980.2357 -117980.2321 -117980.3161 0.0007 -4.9654
Dipole moment in unit cell = -0.0000 0.0000 -6.3665 D
Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e
siesta: 27 -117980.2357 -117980.2323 -117980.3163 0.0007 -4.9655
Dipole moment in unit cell = -0.0000 0.0000 -6.3676 D
Electric field for dipole correction = 0.000000 -0.000000 0.001760 Ry/Bohr/e
siesta: 28 -117980.2357 -117980.2330 -117980.3170 0.0004 -4.9655
Dipole moment in unit cell = -0.0000 0.0000 -6.3652 D
Electric field for dipole correction = 0.000000 -0.000000 0.001759 Ry/Bohr/e
siesta: E_KS(eV) = -117980.2335
siesta: Atomic forces (eV/Ang):
1 0.249956 -0.082134 -0.077524
2 0.213440 0.148901 -0.010344
3 0.141153 -0.162696 -0.004597
4 -0.501769 0.028266 0.108063
5 -0.012937 -0.141560 0.046423
6 0.235280 -0.178261 -0.063848
7 -0.314048 0.378300 0.106199
8 0.111357 -0.284547 -0.071480
9 -0.013002 -0.424090 -0.215676
10 -0.154768 -0.119931 -0.054914
11 -0.239711 -0.138303 -0.093610
12 0.519895 0.183679 -0.001627
13 -0.095295 0.091481 -0.060757
14 0.038590 0.126643 0.020722
15 0.326467 -0.234406 -0.076580
16 -0.085307 -0.023327 -0.029820
17 0.094306 0.009322 -0.108874
18 0.081778 0.092258 -0.058706
19 -0.114599 -0.047839 -0.035219
20 -0.058171 0.025049 0.077397
21 0.002980 0.177426 -0.082070
22 -0.395041 -0.134496 0.014628
23 0.186612 0.016950 -0.162832
24 -0.204064 0.126726 0.109673
25 -0.001398 -0.056634 -0.001464
26 0.098283 0.078588 -0.013757
27 0.082157 0.070990 0.062260
28 -0.143590 -0.004451 0.009427
29 -0.127500 -0.074478 -0.034195
30 0.023038 0.175956 -0.030140
31 0.084028 0.044427 0.060150
32 -0.006863 0.110028 -0.068215
33 -0.046613 0.114632 0.014280
34 -0.037807 -0.042064 0.123153
35 0.003345 -0.008113 0.050847
36 0.165925 0.070969 -0.034556
37 0.068151 -0.046232 -0.038251
38 -0.052145 0.022627 0.044164
39 0.087698 0.126671 0.004747
40 0.047414 0.115596 0.037480
41 -0.044732 -0.034375 -0.250688
42 -0.004505 0.011952 0.068782
43 -0.014631 -0.051417 0.087696
44 -0.059946 -0.024730 -0.063432
45 -0.041933 -0.115203 0.037369
46 -0.018799 -0.009535 0.171298
47 0.006831 -0.658995 -0.063276
48 -0.019671 0.233238 -0.023089
49 0.061801 0.088913 0.672874
50 0.074396 -0.138844 0.580163
51 -0.025539 -0.278970 -0.589448
52 0.007509 -0.121566 0.471320
53 -0.037562 0.059924 0.742113
54 -0.070517 -0.114704 0.516079
55 -0.006790 0.036564 0.423343
56 0.051354 -0.092892 0.827514
57 0.048592 0.182894 0.613310
58 -0.248793 0.147349 -0.449645
59 -0.046797 0.083789 0.589794
60 0.222374 0.147495 -0.096087
61 -0.015655 0.020692 0.192942
62 -0.105803 -0.055662 -0.093111
63 0.025043 0.039113 0.140192
64 0.038945 -0.083867 -0.024978
65 0.000317 0.059983 0.144393
66 0.073738 -0.006296 0.292462
67 0.116352 -0.063707 -0.127081
68 0.040165 0.046110 -0.150742
69 -0.050810 -0.098048 -0.175737
70 -0.052688 0.130351 -0.166115
71 -0.060579 -0.062368 0.000148
72 0.016548 0.054001 0.001662
73 0.009215 -0.001118 -0.059072
74 0.013992 0.013636 -0.014792
75 -0.003944 -0.003014 -0.052868
76 0.000963 0.018526 -0.037261
77 -0.000846 -0.008245 -0.042508
78 -0.009537 0.016698 0.037146
79 -0.007233 0.014644 -0.015570
80 -0.012833 -0.008995 0.004133
81 -0.000767 0.022411 -0.009164
82 0.013819 -0.018374 0.013037
83 0.011086 0.011276 -0.011154
84 0.000910 -0.014126 0.008210
85 -0.004029 0.034972 0.104516
86 -0.012771 0.044488 0.066704
87 0.002313 0.043208 0.109985
88 0.017758 0.041885 0.086430
89 -0.000546 0.033975 0.114396
90 -0.008200 0.035863 0.096478
91 0.004097 -0.042039 -0.103473
92 0.002698 -0.010558 -0.108801
93 -0.004997 -0.029799 -0.102367
94 -0.004186 -0.008725 -0.098508
95 -0.000042 -0.025203 -0.094374
96 0.000855 -0.005199 -0.097238
97 -0.001408 0.021936 0.150889
98 -0.003348 0.019641 0.159642
99 0.001229 0.023664 0.152471
100 0.002907 0.020382 0.161881
101 0.000584 0.021411 0.149585
102 0.002032 0.020821 0.155553
103 0.003805 -0.014134 0.012865
104 0.003501 -0.020674 0.013748
105 -0.002100 -0.015106 0.009367
106 -0.001476 -0.020120 0.010670
107 -0.001306 -0.010987 0.016855
108 -0.000890 -0.018827 0.015469
109 0.000691 -0.169866 -0.167275
110 0.002194 -0.171496 -0.169779
111 0.000503 -0.168951 -0.168142
112 0.000703 -0.169426 -0.173851
113 -0.002210 -0.168216 -0.168068
114 -0.003803 -0.171314 -0.171302
115 -0.002051 0.067720 -0.202617
116 -0.001762 0.072572 -0.204309
117 -0.001154 0.068156 -0.200349
118 -0.001273 0.069183 -0.203392
119 0.002908 0.065437 -0.202642
120 0.001210 0.071812 -0.203085
121 -0.000405 0.067239 -0.342475
122 -0.000735 0.066719 -0.338868
123 0.000474 0.068254 -0.336677
124 0.001074 0.067519 -0.335467
125 -0.000177 0.067217 -0.349736
126 -0.000110 0.064959 -0.349782
127 -0.000039 -0.030066 -0.205627
128 -0.000129 -0.030637 -0.207862
129 0.000058 -0.030867 -0.210548
130 0.000148 -0.031057 -0.210106
131 -0.000009 -0.028738 -0.197264
132 -0.000093 -0.028964 -0.196291
133 0.092143 0.370761 0.199170
----------------------------------------
Tot 0.214896 -0.364748 -0.752881
----------------------------------------
Max 0.827514
Res 0.157484 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.658995 constrained
Stress-tensor-Voigt (kbar): -17.52 -17.69 -7.97 -0.06 -0.48 0.07
(Free)E + p*V (eV/cell) -117932.6924
Target enthalpy (eV/cell) -117980.3176
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.851 -0.029 1.631 1.913 1.666 -0.076 -0.144 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.741 1.847 -0.026 1.643 1.891 1.648 -0.078 -0.135 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.743 1.846 -0.026 1.657 1.907 1.620 -0.073 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.752 1.836 -0.031 1.764 1.672 1.758 -0.097 -0.076 -0.103
0.008 0.006 0.004 0.007 0.006
5 6.735 1.849 -0.026 1.641 1.902 1.626 -0.075 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.757 1.855 -0.031 1.625 1.908 1.661 -0.076 -0.139 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.774 1.844 -0.028 1.639 1.933 1.660 -0.076 -0.148 -0.078
0.006 0.006 0.004 0.006 0.007
8 6.746 1.848 -0.027 1.645 1.905 1.637 -0.077 -0.138 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.763 1.825 -0.026 1.749 1.698 1.768 -0.108 -0.083 -0.089
0.004 0.008 0.003 0.004 0.009
10 6.767 1.855 -0.031 1.675 1.908 1.628 -0.079 -0.143 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.851 -0.027 1.650 1.898 1.624 -0.073 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.754 1.802 -0.013 1.733 1.709 1.756 -0.082 -0.078 -0.096
0.008 0.004 0.003 0.006 0.005
25 6.795 1.860 -0.041 1.748 1.755 1.743 -0.100 -0.107 -0.096
0.006 0.007 0.005 0.008 0.006
26 6.791 1.860 -0.040 1.743 1.756 1.743 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.795 1.863 -0.042 1.760 1.745 1.740 -0.103 -0.106 -0.096
0.007 0.008 0.006 0.008 0.006
28 6.790 1.861 -0.041 1.746 1.739 1.756 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.800 1.860 -0.042 1.768 1.745 1.740 -0.103 -0.106 -0.096
0.006 0.008 0.006 0.007 0.006
30 6.784 1.861 -0.040 1.747 1.732 1.750 -0.096 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.795 1.860 -0.041 1.748 1.753 1.746 -0.098 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.787 1.861 -0.040 1.743 1.737 1.753 -0.098 -0.104 -0.098
0.006 0.008 0.006 0.007 0.006
33 6.777 1.859 -0.038 1.734 1.747 1.740 -0.095 -0.105 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.805 1.889 -0.056 1.794 1.674 1.768 -0.113 -0.080 -0.110
0.007 0.009 0.007 0.009 0.007
35 6.794 1.860 -0.041 1.742 1.758 1.746 -0.098 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
36 6.780 1.864 -0.041 1.755 1.731 1.737 -0.099 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.812 1.855 -0.041 1.761 1.750 1.763 -0.102 -0.104 -0.103
0.007 0.007 0.006 0.007 0.006
50 6.811 1.855 -0.041 1.764 1.751 1.757 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.835 1.857 -0.046 1.780 1.758 1.770 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.769 1.749 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.807 1.855 -0.040 1.756 1.753 1.757 -0.100 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
54 6.813 1.855 -0.041 1.765 1.750 1.760 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.760 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.758 1.752 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.856 -0.041 1.755 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.837 1.858 -0.046 1.773 1.759 1.778 -0.108 -0.105 -0.109
0.007 0.008 0.006 0.008 0.007
59 6.811 1.856 -0.041 1.758 1.755 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.829 1.857 -0.044 1.766 1.762 1.772 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.148 0.339 0.236 1.962 1.977 1.966 1.977 1.951 0.010
0.008 0.010 0.008 0.010 0.230 0.232 0.231
14 11.144 0.330 0.245 1.960 1.973 1.964 1.975 1.949 0.010
0.008 0.011 0.009 0.010 0.228 0.237 0.234
15 11.161 0.350 0.234 1.964 1.976 1.970 1.981 1.962 0.009
0.008 0.009 0.006 0.008 0.238 0.233 0.213
16 11.164 0.363 0.228 1.962 1.981 1.971 1.974 1.969 0.008
0.006 0.009 0.008 0.009 0.206 0.232 0.239
17 11.152 0.349 0.232 1.965 1.974 1.969 1.980 1.962 0.009
0.009 0.009 0.006 0.009 0.233 0.233 0.213
18 11.145 0.341 0.232 1.956 1.978 1.969 1.976 1.968 0.009
0.008 0.010 0.008 0.009 0.215 0.235 0.233
19 11.135 0.331 0.243 1.950 1.974 1.962 1.974 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.229
20 11.159 0.353 0.230 1.970 1.977 1.971 1.977 1.959 0.008
0.007 0.009 0.008 0.009 0.225 0.235 0.220
21 11.151 0.344 0.237 1.943 1.974 1.964 1.978 1.967 0.010
0.009 0.011 0.008 0.011 0.234 0.236 0.225
22 11.198 0.303 0.363 1.980 1.976 1.947 1.964 1.983 0.005
0.010 0.007 0.008 0.005 0.222 0.212 0.210
23 11.138 0.327 0.245 1.950 1.974 1.963 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.230
24 11.191 0.381 0.223 1.971 1.980 1.973 1.979 1.963 0.008
0.006 0.009 0.006 0.008 0.232 0.234 0.218
37 11.206 0.398 0.206 1.976 1.979 1.974 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.226 0.236
38 11.199 0.393 0.207 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.227
39 11.175 0.289 0.277 1.978 1.977 1.970 1.977 1.973 0.004
0.003 0.006 0.006 0.006 0.227 0.241 0.239
40 11.197 0.392 0.208 1.974 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.225 0.227
41 11.198 0.388 0.210 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.234
42 11.195 0.383 0.212 1.975 1.979 1.974 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.224 0.230
43 11.186 0.375 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.217 0.403 0.205 1.977 1.978 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.234 0.227 0.235
45 11.200 0.387 0.211 1.973 1.979 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.230 0.224 0.237
46 11.176 0.337 0.242 1.975 1.977 1.972 1.977 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.230 0.229
47 11.205 0.397 0.206 1.973 1.978 1.974 1.980 1.977 0.006
0.006 0.008 0.005 0.006 0.229 0.224 0.237
48 11.191 0.287 0.286 1.976 1.977 1.968 1.976 1.977 0.006
0.005 0.006 0.005 0.005 0.237 0.249 0.231
61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.232
63 11.167 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.177 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.233
66 11.137 0.305 0.246 1.976 1.979 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.227 0.217 0.229
67 11.178 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.181 0.344 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.230
70 11.178 0.342 0.232 1.975 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.229
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.955 0.531 0.035 0.210 0.213 0.215 0.095 0.086 0.099
0.109 0.083 0.074 0.091 0.114
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1367 MB
siesta: ==============================
Begin CG move = 44
==============================
outcoor: Atomic coordinates (fractional):
0.48258579 0.42161811 0.37899426 1 1 O
0.48232196 0.91850957 0.37617258 1 2 O
0.98748127 0.17014592 0.37628374 1 3 O
1.01552843 0.65831534 0.38136834 1 4 O
0.65106201 0.17031550 0.37583844 1 5 O
0.65350742 0.67414662 0.38034294 1 6 O
0.81942474 0.42103860 0.37897768 1 7 O
0.82013301 0.92010557 0.37624796 1 8 O
0.15124326 0.44455715 0.38076965 1 9 O
0.15575614 0.91699257 0.38055117 1 10 O
0.31630757 0.17122414 0.37669261 1 11 O
0.30769241 0.65978943 0.38445269 1 12 O
0.65089127 0.33868807 0.36809826 2 13 Zn
0.65144513 0.83762554 0.36745076 2 14 Zn
0.98243340 0.33723038 0.36961250 2 15 Zn
0.99039476 0.83885753 0.36892482 2 16 Zn
0.31876321 0.33779614 0.36842767 2 17 Zn
0.31692717 0.82925775 0.36946731 2 18 Zn
0.48359029 0.08686170 0.36658584 2 19 Zn
0.49139793 0.58764163 0.36950401 2 20 Zn
0.15211756 0.07928304 0.36770574 2 21 Zn
0.10997902 0.57697712 0.34903565 2 22 Zn
0.81833665 0.08758498 0.36617293 2 23 Zn
0.81553494 0.58735061 0.36976287 2 24 Zn
0.65163337 0.33154366 0.32383708 1 25 O
0.65102312 0.82854421 0.32364842 1 26 O
0.98664951 0.33837627 0.32551797 1 27 O
0.98769470 0.82740855 0.32547726 1 28 O
0.31672420 0.33344539 0.32499086 1 29 O
0.31641164 0.82691345 0.32554070 1 30 O
0.48362074 0.08111708 0.32256672 1 31 O
0.48452921 0.58265837 0.32538973 1 32 O
0.15041039 0.08058117 0.32316127 1 33 O
0.15298554 0.58294872 0.31208168 1 34 O
0.81951495 0.08320236 0.32223768 1 35 O
0.82262528 0.58306651 0.32570573 1 36 O
0.81729857 0.41478397 0.31049262 2 37 Zn
0.81885768 0.91319922 0.31071805 2 38 Zn
0.15236703 0.40236141 0.30753445 2 39 Zn
0.15186830 0.91253908 0.30983494 2 40 Zn
0.48464690 0.41438436 0.31098342 2 41 Zn
0.48344999 0.91251469 0.31016113 2 42 Zn
0.65082545 0.16447804 0.30891074 2 43 Zn
0.65182369 0.66219488 0.30959264 2 44 Zn
0.31729434 0.16582321 0.30939952 2 45 Zn
0.33224635 0.67065909 0.30729232 2 46 Zn
0.98533836 0.17223835 0.30963466 2 47 Zn
0.97126770 0.67185377 0.30660500 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16417000 0.58665564 0.39634529 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 45
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -5.5529 D
Electric field for dipole correction = 0.000000 -0.000000 0.001535 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.3405 -117980.1232 -117980.2073 0.0635 -4.9697
Dipole moment in unit cell = -0.0000 0.0000 -37.0770 D
Electric field for dipole correction = 0.000000 -0.000000 0.010248 Ry/Bohr/e
siesta: 2 -118173.9138 -117975.6878 -117975.7773 3.3281 -2.3612
Dipole moment in unit cell = -0.0000 0.0000 -5.8790 D
Electric field for dipole correction = 0.000000 -0.000000 0.001625 Ry/Bohr/e
siesta: 3 -117980.2880 -117980.1114 -117980.2123 0.0699 -4.9516
Dipole moment in unit cell = -0.0000 0.0000 -6.0111 D
Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e
siesta: 4 -117980.2817 -117980.1065 -117980.1953 0.0760 -4.9427
Dipole moment in unit cell = -0.0000 0.0000 -6.1611 D
Electric field for dipole correction = 0.000000 -0.000000 0.001703 Ry/Bohr/e
siesta: 5 -117980.2798 -117980.1022 -117980.1885 0.0788 -4.9339
Dipole moment in unit cell = -0.0000 0.0000 -6.1882 D
Electric field for dipole correction = 0.000000 -0.000000 0.001710 Ry/Bohr/e
siesta: 6 -117980.2770 -117980.1055 -117980.1888 0.0723 -4.9407
Dipole moment in unit cell = -0.0000 0.0000 -6.0536 D
Electric field for dipole correction = 0.000000 -0.000000 0.001673 Ry/Bohr/e
siesta: 7 -117980.2778 -117980.1236 -117980.2069 0.0472 -4.9744
Dipole moment in unit cell = -0.0000 0.0000 -6.2605 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 8 -117980.2755 -117980.1255 -117980.2133 0.0376 -4.9701
Dipole moment in unit cell = -0.0000 0.0000 -6.3597 D
Electric field for dipole correction = 0.000000 -0.000000 0.001758 Ry/Bohr/e
siesta: 9 -117980.2746 -117980.1305 -117980.2151 0.0368 -4.9609
Dipole moment in unit cell = -0.0000 0.0000 -6.3639 D
Electric field for dipole correction = 0.000000 -0.000000 0.001759 Ry/Bohr/e
siesta: 10 -117980.2756 -117980.1372 -117980.2199 0.0204 -4.9730
Dipole moment in unit cell = -0.0000 0.0000 -6.3750 D
Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e
siesta: 11 -117980.2728 -117980.1505 -117980.2340 0.0111 -4.9691
Dipole moment in unit cell = -0.0000 0.0000 -6.3761 D
Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e
siesta: 12 -117980.2726 -117980.1528 -117980.2370 0.0118 -4.9674
Dipole moment in unit cell = -0.0000 0.0000 -6.3350 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 13 -117980.2714 -117980.1653 -117980.2495 0.0083 -4.9647
Dipole moment in unit cell = -0.0000 0.0000 -6.3339 D
Electric field for dipole correction = 0.000000 -0.000000 0.001751 Ry/Bohr/e
siesta: 14 -117980.2713 -117980.1669 -117980.2510 0.0083 -4.9647
Dipole moment in unit cell = -0.0000 0.0000 -6.2788 D
Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e
siesta: 15 -117980.2704 -117980.1941 -117980.2782 0.0040 -4.9562
Dipole moment in unit cell = -0.0000 0.0000 -6.2783 D
Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e
siesta: 16 -117980.2705 -117980.1973 -117980.2815 0.0037 -4.9548
Dipole moment in unit cell = -0.0000 0.0000 -6.2708 D
Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e
siesta: 17 -117980.2702 -117980.2067 -117980.2908 0.0014 -4.9540
Dipole moment in unit cell = -0.0000 0.0000 -6.2646 D
Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e
siesta: 18 -117980.2701 -117980.2082 -117980.2925 0.0014 -4.9544
Dipole moment in unit cell = -0.0000 0.0000 -6.2630 D
Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e
siesta: 19 -117980.2702 -117980.2242 -117980.3085 0.0020 -4.9537
Dipole moment in unit cell = -0.0000 0.0000 -6.2624 D
Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e
siesta: 20 -117980.2702 -117980.2276 -117980.3118 0.0013 -4.9535
Dipole moment in unit cell = -0.0000 0.0000 -6.2639 D
Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e
siesta: 21 -117980.2702 -117980.2324 -117980.3166 0.0009 -4.9535
Dipole moment in unit cell = -0.0000 0.0000 -6.2668 D
Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e
siesta: 22 -117980.2701 -117980.2372 -117980.3214 0.0010 -4.9537
Dipole moment in unit cell = -0.0000 0.0000 -6.2678 D
Electric field for dipole correction = 0.000000 -0.000000 0.001732 Ry/Bohr/e
siesta: 23 -117980.2701 -117980.2387 -117980.3229 0.0009 -4.9538
Dipole moment in unit cell = -0.0000 0.0000 -6.2696 D
Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e
siesta: 24 -117980.2701 -117980.2441 -117980.3282 0.0007 -4.9538
Dipole moment in unit cell = -0.0000 0.0000 -6.2690 D
Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e
siesta: 25 -117980.2701 -117980.2475 -117980.3317 0.0008 -4.9536
Dipole moment in unit cell = -0.0000 0.0000 -6.2706 D
Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e
siesta: 26 -117980.2701 -117980.2548 -117980.3390 0.0005 -4.9532
Dipole moment in unit cell = -0.0000 0.0000 -6.2705 D
Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e
siesta: 27 -117980.2701 -117980.2557 -117980.3399 0.0005 -4.9533
Dipole moment in unit cell = -0.0000 0.0000 -6.2705 D
Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e
siesta: 28 -117980.2701 -117980.2577 -117980.3419 0.0004 -4.9536
Dipole moment in unit cell = -0.0000 0.0000 -6.2747 D
Electric field for dipole correction = 0.000000 -0.000000 0.001734 Ry/Bohr/e
siesta: E_KS(eV) = -117980.2619
siesta: Atomic forces (eV/Ang):
1 0.136920 -0.091997 -0.052249
2 0.089071 0.078079 -0.036660
3 0.057059 -0.109824 -0.014971
4 -0.188936 -0.053859 0.097782
5 0.010232 -0.094974 0.018175
6 0.113919 -0.062277 -0.024067
7 -0.190845 0.193138 0.051415
8 0.075196 -0.128407 -0.060745
9 -0.003618 -0.125610 -0.115844
10 -0.089678 -0.126130 -0.067898
11 -0.134460 -0.097269 -0.057375
12 0.297222 0.086110 0.014510
13 -0.035769 0.033184 -0.060995
14 0.001342 0.091981 -0.007055
15 0.170328 -0.139479 -0.057346
16 -0.037129 -0.026093 0.023855
17 0.036052 0.011469 -0.148871
18 0.044542 0.134019 -0.035714
19 -0.045417 -0.017425 -0.029901
20 -0.026709 -0.016928 0.027906
21 -0.003666 0.096453 -0.096126
22 -0.426543 -0.091738 0.005089
23 0.076112 0.001281 -0.116881
24 -0.068878 0.056402 0.030864
25 0.005499 -0.046659 0.041147
26 0.055116 0.049446 -0.008577
27 0.073842 0.037637 0.062414
28 -0.081577 0.035102 0.010489
29 -0.075182 -0.044311 -0.039053
30 0.012128 0.130613 0.001338
31 0.041740 0.024180 0.035806
32 0.016391 0.061485 -0.018188
33 -0.043699 0.087544 0.018314
34 -0.002179 -0.019149 -0.027614
35 0.022997 0.007628 0.050778
36 0.087505 0.042513 0.008487
37 0.030972 -0.032486 -0.018308
38 -0.028943 0.017270 0.027616
39 0.055281 0.042586 -0.025460
40 -0.006918 0.068482 0.012563
41 -0.051252 -0.031835 -0.153861
42 0.020054 0.015474 0.052816
43 -0.001713 -0.042200 0.074096
44 -0.016958 -0.001527 -0.036859
45 0.001282 -0.078205 0.010804
46 -0.047863 0.014701 0.092680
47 -0.005663 -0.440352 -0.024451
48 0.006744 0.122163 0.001779
49 0.063033 0.083559 0.676735
50 0.073813 -0.134978 0.602465
51 -0.015005 -0.262424 -0.537239
52 0.008641 -0.118150 0.493733
53 -0.048162 0.057550 0.711968
54 -0.070327 -0.109553 0.502243
55 -0.009812 0.030686 0.425649
56 0.040096 -0.089107 0.808526
57 0.048571 0.162764 0.596485
58 -0.229561 0.143118 -0.377039
59 -0.044802 0.084630 0.612831
60 0.209821 0.141980 -0.070865
61 -0.021485 0.012714 0.188342
62 -0.095979 -0.059478 -0.072793
63 0.025201 0.044675 0.136551
64 0.041891 -0.071034 -0.024301
65 0.005823 0.055510 0.137643
66 0.061723 -0.000093 0.281901
67 0.106116 -0.069818 -0.131580
68 0.032601 0.044375 -0.150526
69 -0.062107 -0.089363 -0.160103
70 -0.056055 0.122524 -0.158067
71 -0.038177 -0.061628 0.006641
72 0.027665 0.050777 0.002247
73 0.009131 0.000551 -0.059971
74 0.012550 0.014200 -0.019949
75 -0.004358 -0.003212 -0.052149
76 0.000069 0.016824 -0.034999
77 -0.000494 -0.006932 -0.042517
78 -0.007371 0.015065 0.033305
79 -0.006271 0.014698 -0.012825
80 -0.011250 -0.008774 0.005017
81 0.001393 0.019876 -0.009356
82 0.014127 -0.016848 0.008465
83 0.008004 0.011041 -0.011008
84 -0.001054 -0.013562 0.007501
85 -0.004424 0.034788 0.103225
86 -0.013232 0.044620 0.069466
87 0.002088 0.042376 0.109599
88 0.015947 0.041629 0.086231
89 0.000122 0.033774 0.114068
90 -0.005889 0.035698 0.096853
91 0.003024 -0.040276 -0.103955
92 0.001048 -0.011403 -0.108440
93 -0.004713 -0.028027 -0.100955
94 -0.002988 -0.009510 -0.097675
95 0.000766 -0.025180 -0.096562
96 0.001343 -0.005617 -0.098360
97 -0.001312 0.022135 0.151817
98 -0.002970 0.019700 0.160183
99 0.001319 0.023674 0.152965
100 0.003010 0.020263 0.161499
101 0.000451 0.021470 0.150235
102 0.001552 0.020775 0.155929
103 0.003704 -0.014397 0.013166
104 0.003291 -0.020404 0.013828
105 -0.002217 -0.015058 0.010139
106 -0.001592 -0.019862 0.011138
107 -0.001065 -0.011205 0.017209
108 -0.000533 -0.018481 0.015667
109 0.000777 -0.169908 -0.167537
110 0.002217 -0.171217 -0.170080
111 0.000336 -0.169084 -0.168372
112 0.000372 -0.169232 -0.173748
113 -0.002162 -0.168343 -0.168271
114 -0.003515 -0.171089 -0.171145
115 -0.002091 0.067654 -0.202836
116 -0.001836 0.072310 -0.204194
117 -0.000950 0.068026 -0.200618
118 -0.001085 0.069104 -0.203592
119 0.002737 0.065334 -0.203065
120 0.001081 0.071692 -0.203355
121 -0.000442 0.067229 -0.342321
122 -0.000759 0.066658 -0.338772
123 0.000447 0.068217 -0.336555
124 0.000992 0.067482 -0.335423
125 -0.000131 0.067147 -0.349599
126 -0.000017 0.064933 -0.349756
127 -0.000044 -0.030060 -0.205430
128 -0.000132 -0.030626 -0.207682
129 0.000059 -0.030879 -0.210353
130 0.000133 -0.031057 -0.209922
131 -0.000006 -0.028752 -0.197073
132 -0.000076 -0.028958 -0.196114
133 0.058925 0.209087 0.076829
----------------------------------------
Tot 0.043513 -0.400477 -0.703101
----------------------------------------
Max 0.808526
Res 0.137941 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.440352 constrained
Stress-tensor-Voigt (kbar): -17.46 -17.43 -7.78 -0.03 -0.43 0.13
(Free)E + p*V (eV/cell) -117933.2878
Target enthalpy (eV/cell) -117980.3461
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.851 -0.029 1.633 1.915 1.666 -0.076 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.742 1.847 -0.026 1.642 1.892 1.648 -0.077 -0.136 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.744 1.847 -0.026 1.656 1.908 1.621 -0.073 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.744 1.834 -0.029 1.762 1.671 1.748 -0.095 -0.076 -0.100
0.008 0.006 0.004 0.007 0.006
5 6.732 1.850 -0.026 1.640 1.899 1.625 -0.075 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.759 1.855 -0.031 1.626 1.911 1.661 -0.077 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.771 1.845 -0.028 1.638 1.930 1.660 -0.076 -0.147 -0.078
0.006 0.006 0.004 0.006 0.006
8 6.747 1.847 -0.027 1.645 1.905 1.638 -0.078 -0.138 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.752 1.824 -0.025 1.738 1.693 1.769 -0.104 -0.082 -0.088
0.004 0.008 0.003 0.004 0.009
10 6.768 1.855 -0.031 1.674 1.909 1.629 -0.080 -0.144 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.739 1.850 -0.027 1.651 1.901 1.625 -0.073 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
12 6.747 1.803 -0.013 1.734 1.704 1.748 -0.082 -0.078 -0.094
0.007 0.004 0.003 0.006 0.005
25 6.795 1.860 -0.041 1.748 1.755 1.743 -0.100 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.791 1.860 -0.040 1.743 1.756 1.743 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.793 1.862 -0.042 1.760 1.743 1.739 -0.103 -0.106 -0.096
0.007 0.007 0.006 0.007 0.006
28 6.789 1.861 -0.041 1.746 1.738 1.755 -0.098 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.796 1.860 -0.041 1.766 1.742 1.739 -0.103 -0.105 -0.095
0.006 0.007 0.006 0.007 0.006
30 6.786 1.861 -0.040 1.748 1.733 1.751 -0.096 -0.103 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.795 1.860 -0.041 1.749 1.753 1.746 -0.099 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.787 1.861 -0.040 1.743 1.738 1.751 -0.098 -0.104 -0.097
0.006 0.007 0.006 0.007 0.006
33 6.780 1.859 -0.038 1.736 1.749 1.740 -0.095 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.808 1.888 -0.056 1.795 1.670 1.775 -0.114 -0.079 -0.111
0.007 0.009 0.007 0.009 0.007
35 6.796 1.860 -0.041 1.744 1.759 1.747 -0.098 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.780 1.863 -0.040 1.752 1.732 1.740 -0.099 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.811 1.855 -0.041 1.760 1.750 1.762 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.810 1.855 -0.040 1.763 1.751 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.835 1.857 -0.046 1.780 1.758 1.770 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.768 1.749 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.808 1.855 -0.040 1.757 1.752 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
54 6.814 1.855 -0.041 1.766 1.750 1.760 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.760 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.758 1.753 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.856 -0.041 1.756 1.754 1.760 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.835 1.857 -0.046 1.772 1.760 1.777 -0.108 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.811 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
60 6.829 1.857 -0.044 1.766 1.762 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.340 0.236 1.962 1.977 1.965 1.977 1.952 0.010
0.008 0.010 0.008 0.010 0.230 0.233 0.231
14 11.143 0.329 0.245 1.960 1.974 1.964 1.975 1.949 0.010
0.008 0.011 0.009 0.010 0.228 0.237 0.234
15 11.163 0.356 0.231 1.964 1.976 1.970 1.982 1.962 0.009
0.008 0.009 0.006 0.008 0.238 0.233 0.213
16 11.164 0.362 0.229 1.961 1.981 1.970 1.974 1.968 0.008
0.006 0.009 0.008 0.009 0.207 0.233 0.239
17 11.154 0.354 0.230 1.965 1.975 1.969 1.980 1.962 0.009
0.009 0.009 0.006 0.009 0.232 0.233 0.213
18 11.150 0.346 0.230 1.957 1.978 1.969 1.975 1.969 0.009
0.007 0.010 0.008 0.009 0.214 0.235 0.234
19 11.135 0.330 0.243 1.950 1.974 1.962 1.974 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.229
20 11.161 0.356 0.229 1.970 1.977 1.972 1.977 1.959 0.008
0.007 0.009 0.008 0.008 0.226 0.235 0.220
21 11.148 0.340 0.239 1.942 1.974 1.964 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.234 0.236 0.225
22 11.195 0.316 0.353 1.981 1.977 1.945 1.966 1.983 0.005
0.010 0.007 0.008 0.005 0.221 0.210 0.208
23 11.140 0.329 0.244 1.951 1.974 1.964 1.973 1.958 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.230
24 11.186 0.377 0.225 1.971 1.979 1.973 1.979 1.963 0.008
0.007 0.009 0.006 0.008 0.231 0.234 0.218
37 11.206 0.400 0.205 1.975 1.979 1.974 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.229 0.226 0.236
38 11.198 0.391 0.208 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.228
39 11.176 0.293 0.275 1.978 1.977 1.970 1.977 1.973 0.005
0.004 0.006 0.006 0.006 0.226 0.241 0.239
40 11.198 0.393 0.207 1.974 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.236 0.225 0.228
41 11.199 0.390 0.209 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.224 0.235
42 11.194 0.381 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
43 11.185 0.373 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.217 0.404 0.204 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.234 0.227 0.236
45 11.201 0.389 0.210 1.973 1.979 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.230 0.224 0.237
46 11.176 0.335 0.243 1.975 1.977 1.972 1.977 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.231 0.229
47 11.203 0.395 0.207 1.973 1.978 1.974 1.979 1.977 0.006
0.006 0.008 0.005 0.006 0.229 0.224 0.236
48 11.188 0.290 0.282 1.976 1.977 1.969 1.977 1.977 0.006
0.005 0.006 0.005 0.005 0.237 0.247 0.231
61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.233 0.232
63 11.167 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.176 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.233
66 11.138 0.306 0.246 1.976 1.979 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.217 0.229
67 11.178 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.180 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.178 0.343 0.232 1.975 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.974 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.229
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.977 0.552 0.033 0.214 0.210 0.217 0.096 0.087 0.100
0.107 0.081 0.075 0.091 0.113
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 15. Mean atomic displacement = 0.0222
* Maximum dynamic memory allocated = 1372 MB
siesta: ==============================
Begin CG move = 45
==============================
outcoor: Atomic coordinates (fractional):
0.48153876 0.42089693 0.37889872 1 1 O
0.48131939 0.91845488 0.37588797 1 2 O
0.98702359 0.16995618 0.37608292 1 3 O
1.01665172 0.65855492 0.38102641 1 4 O
0.65090337 0.17028570 0.37586294 1 5 O
0.65316941 0.67435162 0.38039563 1 6 O
0.81826735 0.42141724 0.37914994 1 7 O
0.81995813 0.92043767 0.37618451 1 8 O
0.15026386 0.44454909 0.38018489 1 9 O
0.15512708 0.91676176 0.38044876 1 10 O
0.31642829 0.17114419 0.37679097 1 11 O
0.30935180 0.66013698 0.38451381 1 12 O
0.65041936 0.33891201 0.36819679 2 13 Zn
0.65099147 0.83806912 0.36738344 2 14 Zn
0.98213414 0.33681140 0.36960248 2 15 Zn
0.99009168 0.83933566 0.36865291 2 16 Zn
0.31793427 0.33782843 0.36777486 2 17 Zn
0.31617366 0.82948325 0.36949502 2 18 Zn
0.48369218 0.08684128 0.36653622 2 19 Zn
0.49065679 0.58736698 0.36949636 2 20 Zn
0.15219509 0.07984588 0.36756911 2 21 Zn
0.09972292 0.57622096 0.34839415 2 22 Zn
0.81786959 0.08777032 0.36613234 2 23 Zn
0.81515032 0.58738643 0.36982008 2 24 Zn
0.65180972 0.33126336 0.32408476 1 25 O
0.65131494 0.82871502 0.32361485 1 26 O
0.98672098 0.33980883 0.32567443 1 27 O
0.98748325 0.82750837 0.32532327 1 28 O
0.31655957 0.33329579 0.32469804 1 29 O
0.31613709 0.82697772 0.32560783 1 30 O
0.48356362 0.08116278 0.32250421 1 31 O
0.48515531 0.58270553 0.32551515 1 32 O
0.14999360 0.08114288 0.32312685 1 33 O
0.15345360 0.58282158 0.31164993 1 34 O
0.82019266 0.08382561 0.32223527 1 35 O
0.82286266 0.58278517 0.32586391 1 36 O
0.81675512 0.41460189 0.31033540 2 37 Zn
0.81883917 0.91357389 0.31060000 2 38 Zn
0.15259013 0.40235212 0.30742553 2 39 Zn
0.15168403 0.91271296 0.30976402 2 40 Zn
0.48467361 0.41441540 0.31105975 2 41 Zn
0.48340894 0.91247836 0.31031929 2 42 Zn
0.65090845 0.16437534 0.30897545 2 43 Zn
0.65194593 0.66233556 0.30960160 2 44 Zn
0.31740828 0.16560185 0.30931064 2 45 Zn
0.33259140 0.67069091 0.30734035 2 46 Zn
0.98528115 0.17238976 0.30972386 2 47 Zn
0.97082329 0.67201761 0.30641822 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16535115 0.58646493 0.39570991 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 46
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.9235 D
Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.3406 -117980.4102 -117980.4944 0.0402 -4.9367
Dipole moment in unit cell = 0.0000 -0.0000 3.0304 D
Electric field for dipole correction = -0.000000 0.000000 -0.000838 Ry/Bohr/e
siesta: 2 -117991.1318 -117979.8845 -117979.9611 0.9273 -4.0032
Dipole moment in unit cell = -0.0000 0.0000 -6.5645 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: 3 -117980.3151 -117980.4073 -117980.4709 0.0335 -4.9726
Dipole moment in unit cell = -0.0000 0.0000 -6.4149 D
Electric field for dipole correction = 0.000000 -0.000000 0.001773 Ry/Bohr/e
siesta: 4 -117980.3128 -117980.4047 -117980.4861 0.0322 -4.9832
Dipole moment in unit cell = -0.0000 0.0000 -6.4515 D
Electric field for dipole correction = 0.000000 -0.000000 0.001783 Ry/Bohr/e
siesta: 5 -117980.3125 -117980.4045 -117980.4897 0.0322 -4.9802
Dipole moment in unit cell = -0.0000 0.0000 -6.4195 D
Electric field for dipole correction = 0.000000 -0.000000 0.001774 Ry/Bohr/e
siesta: 6 -117980.3097 -117980.3748 -117980.4591 0.0279 -4.9634
Dipole moment in unit cell = -0.0000 0.0000 -6.4069 D
Electric field for dipole correction = 0.000000 -0.000000 0.001771 Ry/Bohr/e
siesta: 7 -117980.3091 -117980.3655 -117980.4502 0.0184 -4.9619
Dipole moment in unit cell = -0.0000 0.0000 -6.4068 D
Electric field for dipole correction = 0.000000 -0.000000 0.001771 Ry/Bohr/e
siesta: 8 -117980.3125 -117980.3205 -117980.4051 0.0141 -4.9461
Dipole moment in unit cell = -0.0000 0.0000 -6.3609 D
Electric field for dipole correction = 0.000000 -0.000000 0.001758 Ry/Bohr/e
siesta: 9 -117980.3114 -117980.3142 -117980.3975 0.0102 -4.9532
Dipole moment in unit cell = -0.0000 0.0000 -6.3094 D
Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e
siesta: 10 -117980.3109 -117980.3064 -117980.3897 0.0098 -4.9622
Dipole moment in unit cell = -0.0000 0.0000 -6.3229 D
Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e
siesta: 11 -117980.3107 -117980.3035 -117980.3868 0.0054 -4.9618
Dipole moment in unit cell = -0.0000 0.0000 -6.3437 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: 12 -117980.3098 -117980.3021 -117980.3852 0.0044 -4.9635
Dipole moment in unit cell = -0.0000 0.0000 -6.3587 D
Electric field for dipole correction = 0.000000 -0.000000 0.001758 Ry/Bohr/e
siesta: 13 -117980.3094 -117980.3015 -117980.3848 0.0076 -4.9660
Dipole moment in unit cell = -0.0000 0.0000 -6.3884 D
Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e
siesta: 14 -117980.3090 -117980.3008 -117980.3840 0.0046 -4.9661
Dipole moment in unit cell = -0.0000 0.0000 -6.3925 D
Electric field for dipole correction = 0.000000 -0.000000 0.001767 Ry/Bohr/e
siesta: 15 -117980.3087 -117980.3012 -117980.3843 0.0017 -4.9677
Dipole moment in unit cell = -0.0000 0.0000 -6.3971 D
Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e
siesta: 16 -117980.3087 -117980.3014 -117980.3846 0.0012 -4.9677
Dipole moment in unit cell = -0.0000 0.0000 -6.4033 D
Electric field for dipole correction = 0.000000 -0.000000 0.001770 Ry/Bohr/e
siesta: 17 -117980.3085 -117980.3031 -117980.3864 0.0012 -4.9679
Dipole moment in unit cell = -0.0000 0.0000 -6.4040 D
Electric field for dipole correction = 0.000000 -0.000000 0.001770 Ry/Bohr/e
siesta: 18 -117980.3085 -117980.3033 -117980.3867 0.0009 -4.9678
Dipole moment in unit cell = -0.0000 0.0000 -6.3955 D
Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e
siesta: 19 -117980.3084 -117980.3046 -117980.3879 0.0007 -4.9685
Dipole moment in unit cell = -0.0000 0.0000 -6.3942 D
Electric field for dipole correction = 0.000000 -0.000000 0.001767 Ry/Bohr/e
siesta: 20 -117980.3084 -117980.3047 -117980.3882 0.0005 -4.9685
Dipole moment in unit cell = -0.0000 0.0000 -6.3893 D
Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e
siesta: 21 -117980.3084 -117980.3055 -117980.3890 0.0005 -4.9684
Dipole moment in unit cell = -0.0000 0.0000 -6.3889 D
Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e
siesta: E_KS(eV) = -117980.3057
siesta: Atomic forces (eV/Ang):
1 0.129292 -0.020735 -0.072817
2 0.184820 0.111729 0.018743
3 0.080315 -0.120462 0.034292
4 -0.384537 0.035156 0.153723
5 -0.002630 -0.074344 0.021384
6 0.094786 -0.059534 -0.071267
7 0.004335 0.093877 0.050514
8 0.045707 -0.172385 -0.059279
9 0.035699 -0.116054 -0.079597
10 -0.102888 0.011687 -0.051061
11 -0.133744 -0.019437 -0.101235
12 0.267011 0.122907 0.084793
13 -0.000543 -0.041472 -0.053858
14 0.060009 -0.022940 0.043357
15 0.041888 0.034774 0.004281
16 -0.089872 -0.068576 -0.054128
17 0.097538 -0.042712 0.007432
18 0.084377 -0.003136 -0.048140
19 -0.087666 0.023424 -0.022581
20 0.004312 0.036742 0.074829
21 -0.007339 -0.058311 -0.008906
22 -0.342764 -0.198698 -0.072720
23 0.119378 -0.039172 -0.116349
24 -0.157617 0.084828 0.070745
25 -0.030057 -0.012921 -0.053030
26 0.061200 0.040943 -0.009947
27 0.051506 -0.047726 -0.002699
28 -0.090739 0.019630 0.001075
29 -0.032557 -0.086901 -0.048766
30 0.009649 0.140296 -0.050797
31 0.054566 0.032105 0.053433
32 -0.015867 0.055641 -0.075152
33 0.023457 0.029136 0.014684
34 -0.084559 -0.002448 0.288698
35 -0.063473 -0.053288 0.037703
36 0.163246 0.054279 -0.056817
37 0.080781 -0.062363 -0.018864
38 -0.034735 0.011109 0.029365
39 0.005854 0.079009 0.031484
40 0.043833 0.056609 0.043816
41 0.008621 -0.030436 -0.176897
42 -0.005782 0.008699 0.052020
43 -0.000712 -0.027112 0.050563
44 -0.026703 -0.013661 -0.034766
45 -0.025024 -0.115504 0.017665
46 -0.048528 -0.001058 0.124951
47 0.019457 -0.332657 -0.063580
48 -0.007331 0.150693 -0.064181
49 0.056109 0.088709 0.671171
50 0.076878 -0.132832 0.584629
51 -0.024309 -0.282981 -0.626047
52 0.003139 -0.113812 0.480229
53 -0.035383 0.057972 0.732868
54 -0.069080 -0.111824 0.530663
55 -0.004578 0.037741 0.444136
56 0.054503 -0.095964 0.825646
57 0.046957 0.172998 0.614195
58 -0.255255 0.151804 -0.464652
59 -0.046813 0.080682 0.592562
60 0.228633 0.149093 -0.069857
61 -0.021215 0.021766 0.185546
62 -0.101540 -0.052821 -0.093776
63 0.027822 0.034958 0.140810
64 0.029894 -0.070823 -0.025314
65 0.003349 0.061821 0.134440
66 0.077566 -0.004107 0.301585
67 0.105043 -0.067990 -0.132028
68 0.046196 0.039653 -0.145018
69 -0.044993 -0.099363 -0.168216
70 -0.053633 0.128137 -0.169355
71 -0.054558 -0.071554 -0.004987
72 0.011809 0.058572 0.002643
73 0.009612 -0.000558 -0.059927
74 0.013350 0.012621 -0.013620
75 -0.004220 -0.001854 -0.054690
76 0.002311 0.016372 -0.035997
77 -0.000971 -0.007583 -0.042265
78 -0.010392 0.015881 0.034709
79 -0.005706 0.014737 -0.013870
80 -0.013531 -0.008121 0.002085
81 -0.001563 0.021883 -0.007842
82 0.013785 -0.017857 0.012785
83 0.010397 0.012532 -0.008786
84 0.001572 -0.014996 0.007718
85 -0.004258 0.034075 0.104300
86 -0.011698 0.044841 0.067159
87 0.002841 0.042059 0.110121
88 0.016773 0.042786 0.088223
89 -0.000815 0.032461 0.115112
90 -0.008263 0.036804 0.095969
91 0.004029 -0.040672 -0.103086
92 0.003203 -0.011176 -0.108477
93 -0.004721 -0.029500 -0.103142
94 -0.004194 -0.008822 -0.098015
95 -0.000243 -0.024817 -0.095862
96 0.000383 -0.005182 -0.096037
97 -0.001505 0.022137 0.150760
98 -0.003128 0.019414 0.159342
99 0.001259 0.023795 0.152416
100 0.002720 0.020247 0.161615
101 0.000651 0.021694 0.149506
102 0.002017 0.020591 0.155580
103 0.003741 -0.014223 0.013108
104 0.003500 -0.020597 0.013488
105 -0.002048 -0.015177 0.009553
106 -0.001386 -0.020061 0.010262
107 -0.001280 -0.011221 0.016917
108 -0.000970 -0.018674 0.015071
109 0.000651 -0.170057 -0.167094
110 0.002065 -0.171348 -0.169834
111 0.000538 -0.169141 -0.168083
112 0.000708 -0.169301 -0.173685
113 -0.002221 -0.168337 -0.167944
114 -0.003692 -0.171152 -0.171340
115 -0.001984 0.067660 -0.202714
116 -0.001695 0.072674 -0.204197
117 -0.001175 0.068052 -0.200461
118 -0.001320 0.069374 -0.203332
119 0.002851 0.065354 -0.202726
120 0.001176 0.071927 -0.202894
121 -0.000389 0.067296 -0.342593
122 -0.000705 0.066646 -0.339007
123 0.000487 0.068315 -0.336798
124 0.001051 0.067461 -0.335609
125 -0.000183 0.067265 -0.349871
126 -0.000107 0.064909 -0.349924
127 -0.000038 -0.030046 -0.205496
128 -0.000122 -0.030627 -0.207736
129 0.000063 -0.030845 -0.210418
130 0.000141 -0.031042 -0.209979
131 -0.000012 -0.028722 -0.197138
132 -0.000093 -0.028955 -0.196162
133 0.159645 0.170106 -0.083842
----------------------------------------
Tot 0.219404 -0.659632 -0.610702
----------------------------------------
Max 0.825646
Res 0.141539 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.384537 constrained
Stress-tensor-Voigt (kbar): -17.66 -17.35 -7.91 -0.04 -0.44 0.06
(Free)E + p*V (eV/cell) -117933.0573
Target enthalpy (eV/cell) -117980.3892
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.851 -0.029 1.631 1.913 1.666 -0.076 -0.144 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.743 1.847 -0.027 1.641 1.894 1.649 -0.077 -0.136 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.746 1.846 -0.027 1.657 1.910 1.621 -0.073 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.752 1.837 -0.031 1.764 1.671 1.756 -0.097 -0.076 -0.102
0.008 0.006 0.004 0.007 0.006
5 6.732 1.850 -0.026 1.639 1.900 1.625 -0.076 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.756 1.855 -0.031 1.623 1.909 1.661 -0.076 -0.139 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.769 1.845 -0.028 1.635 1.929 1.660 -0.075 -0.147 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.746 1.848 -0.027 1.644 1.906 1.637 -0.078 -0.138 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.755 1.823 -0.024 1.739 1.698 1.766 -0.104 -0.083 -0.089
0.004 0.008 0.003 0.004 0.009
10 6.767 1.855 -0.031 1.675 1.908 1.628 -0.080 -0.144 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.736 1.851 -0.027 1.650 1.898 1.624 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.752 1.801 -0.012 1.732 1.710 1.751 -0.082 -0.078 -0.095
0.008 0.004 0.003 0.006 0.005
25 6.794 1.860 -0.041 1.748 1.752 1.743 -0.100 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.792 1.860 -0.040 1.743 1.757 1.743 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.791 1.863 -0.042 1.760 1.742 1.739 -0.103 -0.105 -0.096
0.007 0.007 0.006 0.007 0.006
28 6.790 1.861 -0.041 1.745 1.739 1.757 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.801 1.860 -0.042 1.769 1.745 1.742 -0.104 -0.106 -0.096
0.007 0.008 0.006 0.008 0.006
30 6.785 1.861 -0.040 1.748 1.733 1.750 -0.096 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.797 1.860 -0.041 1.750 1.755 1.745 -0.099 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.787 1.861 -0.040 1.743 1.737 1.752 -0.098 -0.103 -0.097
0.006 0.008 0.006 0.007 0.006
33 6.781 1.859 -0.038 1.737 1.749 1.740 -0.096 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.803 1.889 -0.056 1.792 1.676 1.766 -0.113 -0.081 -0.110
0.007 0.009 0.007 0.009 0.007
35 6.797 1.860 -0.041 1.745 1.761 1.747 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.778 1.865 -0.041 1.756 1.730 1.735 -0.099 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
49 6.812 1.855 -0.041 1.761 1.749 1.763 -0.102 -0.104 -0.103
0.007 0.007 0.006 0.007 0.006
50 6.811 1.855 -0.041 1.764 1.751 1.757 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.836 1.857 -0.046 1.780 1.758 1.770 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.769 1.749 1.761 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.808 1.855 -0.040 1.757 1.752 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
54 6.813 1.855 -0.041 1.765 1.750 1.759 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.814 1.856 -0.041 1.759 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.758 1.752 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.856 -0.041 1.756 1.754 1.760 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.837 1.858 -0.046 1.773 1.759 1.778 -0.108 -0.105 -0.109
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.828 1.857 -0.044 1.766 1.762 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.147 0.337 0.238 1.961 1.977 1.965 1.977 1.951 0.010
0.008 0.010 0.008 0.010 0.230 0.233 0.232
14 11.143 0.330 0.245 1.961 1.974 1.964 1.975 1.949 0.010
0.008 0.011 0.009 0.010 0.228 0.237 0.234
15 11.164 0.356 0.231 1.964 1.976 1.970 1.982 1.962 0.009
0.008 0.009 0.006 0.008 0.238 0.233 0.213
16 11.162 0.359 0.231 1.961 1.981 1.970 1.973 1.968 0.008
0.006 0.009 0.008 0.009 0.206 0.233 0.239
17 11.153 0.350 0.231 1.966 1.974 1.969 1.980 1.963 0.009
0.009 0.009 0.006 0.009 0.233 0.233 0.214
18 11.145 0.340 0.233 1.956 1.978 1.969 1.975 1.968 0.009
0.008 0.010 0.008 0.009 0.214 0.235 0.233
19 11.135 0.329 0.244 1.950 1.974 1.963 1.974 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.229
20 11.158 0.352 0.230 1.970 1.977 1.971 1.977 1.959 0.008
0.007 0.009 0.008 0.009 0.225 0.235 0.220
21 11.149 0.341 0.238 1.943 1.975 1.964 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.234 0.236 0.226
22 11.200 0.299 0.365 1.980 1.976 1.949 1.964 1.983 0.005
0.010 0.007 0.008 0.005 0.223 0.214 0.211
23 11.138 0.326 0.246 1.950 1.974 1.964 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.230
24 11.189 0.375 0.228 1.971 1.979 1.973 1.979 1.963 0.008
0.007 0.009 0.006 0.008 0.233 0.235 0.218
37 11.208 0.402 0.204 1.976 1.979 1.974 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.226 0.236
38 11.198 0.390 0.208 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.224 0.228
39 11.173 0.288 0.278 1.978 1.977 1.970 1.977 1.973 0.004
0.003 0.006 0.006 0.006 0.227 0.241 0.239
40 11.198 0.393 0.207 1.974 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.228
41 11.200 0.391 0.209 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.224 0.234
42 11.195 0.382 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.224 0.230
43 11.186 0.374 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.217 0.404 0.205 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.227 0.235
45 11.198 0.386 0.211 1.973 1.979 1.974 1.978 1.976 0.006
0.006 0.008 0.006 0.006 0.230 0.224 0.237
46 11.177 0.341 0.240 1.974 1.977 1.972 1.977 1.976 0.006
0.006 0.007 0.005 0.005 0.232 0.230 0.229
47 11.203 0.395 0.207 1.973 1.978 1.974 1.979 1.977 0.006
0.006 0.008 0.005 0.006 0.229 0.224 0.237
48 11.192 0.285 0.288 1.976 1.977 1.968 1.976 1.977 0.006
0.005 0.006 0.005 0.005 0.238 0.249 0.232
61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.232
63 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.177 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.233
66 11.137 0.305 0.246 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.217 0.229
67 11.178 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.180 0.344 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.178 0.342 0.232 1.975 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.229
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.966 0.544 0.034 0.211 0.214 0.214 0.097 0.084 0.100
0.108 0.081 0.074 0.091 0.114
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1376 MB
siesta: ==============================
Begin CG move = 46
==============================
outcoor: Atomic coordinates (fractional):
0.48049172 0.42017575 0.37880319 1 1 O
0.48031683 0.91840018 0.37560336 1 2 O
0.98656592 0.16976644 0.37588211 1 3 O
1.01777501 0.65879451 0.38068449 1 4 O
0.65074473 0.17025590 0.37588744 1 5 O
0.65283139 0.67455662 0.38044831 1 6 O
0.81710997 0.42179588 0.37932220 1 7 O
0.81978325 0.92076978 0.37612106 1 8 O
0.14928447 0.44454103 0.37960014 1 9 O
0.15449802 0.91653095 0.38034635 1 10 O
0.31654902 0.17106425 0.37688932 1 11 O
0.31101118 0.66048454 0.38457493 1 12 O
0.64994745 0.33913595 0.36829531 2 13 Zn
0.65053782 0.83851270 0.36731611 2 14 Zn
0.98183489 0.33639243 0.36959246 2 15 Zn
0.98978859 0.83981379 0.36838100 2 16 Zn
0.31710533 0.33786072 0.36712205 2 17 Zn
0.31542016 0.82970875 0.36952273 2 18 Zn
0.48379407 0.08682086 0.36648661 2 19 Zn
0.48991564 0.58709234 0.36948871 2 20 Zn
0.15227262 0.08040873 0.36743248 2 21 Zn
0.08946683 0.57546480 0.34775265 2 22 Zn
0.81740252 0.08795567 0.36609175 2 23 Zn
0.81476571 0.58742225 0.36987729 2 24 Zn
0.65198607 0.33098307 0.32433244 1 25 O
0.65160675 0.82888583 0.32358127 1 26 O
0.98679244 0.34124138 0.32583089 1 27 O
0.98727181 0.82760818 0.32516927 1 28 O
0.31639494 0.33314619 0.32440521 1 29 O
0.31586255 0.82704198 0.32567496 1 30 O
0.48350649 0.08120849 0.32244170 1 31 O
0.48578141 0.58275269 0.32564057 1 32 O
0.14957681 0.08170458 0.32309244 1 33 O
0.15392166 0.58269444 0.31121817 1 34 O
0.82087036 0.08444886 0.32223286 1 35 O
0.82310004 0.58250383 0.32602208 1 36 O
0.81621166 0.41441982 0.31017818 2 37 Zn
0.81882066 0.91394856 0.31048196 2 38 Zn
0.15281323 0.40234284 0.30731661 2 39 Zn
0.15149976 0.91288683 0.30969309 2 40 Zn
0.48470032 0.41444645 0.31113608 2 41 Zn
0.48336790 0.91244202 0.31047745 2 42 Zn
0.65099145 0.16427265 0.30904016 2 43 Zn
0.65206816 0.66247623 0.30961056 2 44 Zn
0.31752221 0.16538048 0.30922175 2 45 Zn
0.33293645 0.67072273 0.30738838 2 46 Zn
0.98522393 0.17254117 0.30981306 2 47 Zn
0.97037889 0.67218145 0.30623144 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16653231 0.58627422 0.39507453 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 47
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.9967 D
Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.3410 -117980.4191 -117980.5026 0.0529 -4.9499
Dipole moment in unit cell = 0.0000 -0.0000 2.3450 D
Electric field for dipole correction = -0.000000 0.000000 -0.000648 Ry/Bohr/e
siesta: 2 -117989.9805 -117979.9397 -117980.0156 0.9201 -4.0993
Dipole moment in unit cell = -0.0000 0.0000 -6.6705 D
Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e
siesta: 3 -117980.3181 -117980.4158 -117980.4807 0.0506 -4.9826
Dipole moment in unit cell = -0.0000 0.0000 -6.5192 D
Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e
siesta: 4 -117980.3156 -117980.4127 -117980.4934 0.0489 -4.9935
Dipole moment in unit cell = -0.0000 0.0000 -6.5523 D
Electric field for dipole correction = 0.000000 -0.000000 0.001811 Ry/Bohr/e
siesta: 5 -117980.3153 -117980.4125 -117980.4972 0.0489 -4.9908
Dipole moment in unit cell = -0.0000 0.0000 -6.5545 D
Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e
siesta: 6 -117980.3127 -117980.3774 -117980.4612 0.0338 -4.9688
Dipole moment in unit cell = -0.0000 0.0000 -6.5391 D
Electric field for dipole correction = 0.000000 -0.000000 0.001807 Ry/Bohr/e
siesta: 7 -117980.3120 -117980.3679 -117980.4518 0.0297 -4.9681
Dipole moment in unit cell = -0.0000 0.0000 -6.5592 D
Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e
siesta: 8 -117980.3156 -117980.3215 -117980.4054 0.0143 -4.9524
Dipole moment in unit cell = -0.0000 0.0000 -6.5081 D
Electric field for dipole correction = 0.000000 -0.000000 0.001799 Ry/Bohr/e
siesta: 9 -117980.3143 -117980.3163 -117980.3986 0.0122 -4.9605
Dipole moment in unit cell = -0.0000 0.0000 -6.4405 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 10 -117980.3138 -117980.3076 -117980.3900 0.0097 -4.9720
Dipole moment in unit cell = -0.0000 0.0000 -6.4549 D
Electric field for dipole correction = 0.000000 -0.000000 0.001784 Ry/Bohr/e
siesta: 11 -117980.3136 -117980.3056 -117980.3881 0.0054 -4.9707
Dipole moment in unit cell = -0.0000 0.0000 -6.4643 D
Electric field for dipole correction = 0.000000 -0.000000 0.001787 Ry/Bohr/e
siesta: 12 -117980.3125 -117980.3039 -117980.3862 0.0045 -4.9741
Dipole moment in unit cell = -0.0000 0.0000 -6.4717 D
Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e
siesta: 13 -117980.3123 -117980.3037 -117980.3862 0.0072 -4.9753
Dipole moment in unit cell = -0.0000 0.0000 -6.5023 D
Electric field for dipole correction = 0.000000 -0.000000 0.001797 Ry/Bohr/e
siesta: 14 -117980.3117 -117980.3031 -117980.3856 0.0039 -4.9766
Dipole moment in unit cell = -0.0000 0.0000 -6.5043 D
Electric field for dipole correction = 0.000000 -0.000000 0.001798 Ry/Bohr/e
siesta: 15 -117980.3115 -117980.3035 -117980.3859 0.0014 -4.9777
Dipole moment in unit cell = -0.0000 0.0000 -6.5117 D
Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e
siesta: 16 -117980.3114 -117980.3038 -117980.3863 0.0017 -4.9777
Dipole moment in unit cell = -0.0000 0.0000 -6.5198 D
Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e
siesta: 17 -117980.3113 -117980.3049 -117980.3875 0.0013 -4.9776
Dipole moment in unit cell = -0.0000 0.0000 -6.5259 D
Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e
siesta: 18 -117980.3112 -117980.3056 -117980.3881 0.0008 -4.9770
Dipole moment in unit cell = -0.0000 0.0000 -6.5119 D
Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e
siesta: 19 -117980.3111 -117980.3073 -117980.3898 0.0011 -4.9785
Dipole moment in unit cell = -0.0000 0.0000 -6.5114 D
Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e
siesta: 20 -117980.3111 -117980.3076 -117980.3903 0.0005 -4.9783
Dipole moment in unit cell = -0.0000 0.0000 -6.5088 D
Electric field for dipole correction = 0.000000 -0.000000 0.001799 Ry/Bohr/e
siesta: 21 -117980.3112 -117980.3076 -117980.3903 0.0004 -4.9781
Dipole moment in unit cell = -0.0000 0.0000 -6.5086 D
Electric field for dipole correction = 0.000000 -0.000000 0.001799 Ry/Bohr/e
siesta: E_KS(eV) = -117980.3076
siesta: Atomic forces (eV/Ang):
1 0.110927 0.048765 -0.095135
2 0.282576 0.157252 0.073849
3 0.103667 -0.132546 0.082691
4 -0.533336 0.146863 0.248744
5 -0.016049 -0.052933 0.024392
6 0.079694 -0.056914 -0.119539
7 0.190442 0.002517 0.049466
8 0.015774 -0.216368 -0.058264
9 0.097563 -0.090504 -0.034207
10 -0.113702 0.145285 -0.032947
11 -0.132909 0.057611 -0.146273
12 0.238470 0.162748 0.145513
13 0.022669 -0.101144 -0.032494
14 0.121100 -0.132623 0.086943
15 -0.078444 0.185662 0.067366
16 -0.144084 -0.105189 -0.113112
17 0.150192 -0.107085 0.243343
18 0.085562 -0.126332 -0.064235
19 -0.133984 0.064492 -0.023790
20 0.031735 0.084768 0.117293
21 -0.008561 -0.186201 0.072207
22 -0.159322 -0.413883 -0.473337
23 0.157578 -0.075365 -0.117524
24 -0.253760 0.123997 0.130261
25 -0.063485 0.020024 -0.145414
26 0.067321 0.030318 -0.013235
27 0.024917 -0.097479 -0.072028
28 -0.102969 0.004222 -0.015041
29 0.005898 -0.130595 -0.048290
30 0.005507 0.149843 -0.101188
31 0.067824 0.040482 0.070920
32 -0.039922 0.048946 -0.134855
33 0.094768 -0.024966 0.012173
34 -0.222671 0.019252 0.671622
35 -0.151493 -0.116454 0.027756
36 0.241507 0.063572 -0.122085
37 0.112558 -0.086986 -0.022517
38 -0.035646 0.022046 0.027849
39 -0.044700 0.128342 0.104687
40 0.092497 0.043437 0.077051
41 0.071361 -0.020869 -0.202852
42 -0.022204 -0.000014 0.069978
43 -0.008257 -0.000657 0.019249
44 -0.044058 -0.018357 -0.035623
45 -0.050882 -0.149322 0.029511
46 -0.065859 -0.022775 0.155141
47 0.048666 -0.221611 -0.099700
48 -0.017278 0.190057 -0.168024
49 0.049289 0.094446 0.664541
50 0.079773 -0.130841 0.566302
51 -0.034008 -0.306950 -0.720135
52 -0.002837 -0.109179 0.466648
53 -0.022292 0.058294 0.753313
54 -0.067119 -0.113777 0.557132
55 0.000728 0.044496 0.462462
56 0.070159 -0.103082 0.844848
57 0.044946 0.182477 0.631465
58 -0.283176 0.161728 -0.556857
59 -0.048610 0.076279 0.572514
60 0.249880 0.157696 -0.071264
61 -0.020874 0.031188 0.181943
62 -0.106700 -0.046305 -0.116319
63 0.030096 0.025444 0.144648
64 0.016443 -0.070429 -0.026477
65 0.001079 0.068258 0.130771
66 0.094274 -0.008581 0.325433
67 0.102941 -0.065499 -0.132358
68 0.059724 0.033856 -0.139758
69 -0.026424 -0.109185 -0.176712
70 -0.050769 0.133696 -0.181777
71 -0.071739 -0.081729 -0.017252
72 -0.004251 0.066694 0.002238
73 0.010090 -0.001590 -0.059255
74 0.013979 0.011090 -0.006598
75 -0.003901 -0.000540 -0.056715
76 0.005044 0.015987 -0.036744
77 -0.001607 -0.008256 -0.041554
78 -0.013679 0.016903 0.036113
79 -0.004991 0.014533 -0.014890
80 -0.015782 -0.007257 -0.000654
81 -0.005002 0.023787 -0.006004
82 0.013253 -0.018817 0.017533
83 0.012960 0.014009 -0.005940
84 0.004302 -0.016491 0.008712
85 -0.003975 0.033482 0.104734
86 -0.009910 0.044962 0.064248
87 0.003562 0.041861 0.110111
88 0.017465 0.043837 0.089975
89 -0.001841 0.031182 0.115435
90 -0.010752 0.037812 0.094269
91 0.005126 -0.040964 -0.102651
92 0.005470 -0.010971 -0.109205
93 -0.004622 -0.030992 -0.106150
94 -0.005330 -0.008102 -0.099151
95 -0.001436 -0.024430 -0.095803
96 -0.000754 -0.004761 -0.094480
97 -0.001692 0.022104 0.150310
98 -0.003260 0.019148 0.159036
99 0.001159 0.023902 0.152503
100 0.002314 0.020228 0.162396
101 0.000919 0.021909 0.149397
102 0.002537 0.020429 0.155880
103 0.003785 -0.013973 0.013555
104 0.003674 -0.020713 0.013707
105 -0.001817 -0.015237 0.009441
106 -0.001150 -0.020164 0.009883
107 -0.001529 -0.011155 0.017079
108 -0.001391 -0.018778 0.014939
109 0.000517 -0.170103 -0.166857
110 0.001878 -0.171387 -0.169779
111 0.000749 -0.169098 -0.168010
112 0.001068 -0.169288 -0.173765
113 -0.002283 -0.168229 -0.167871
114 -0.003864 -0.171141 -0.171785
115 -0.001855 0.067527 -0.202820
116 -0.001534 0.072878 -0.204451
117 -0.001409 0.067933 -0.200561
118 -0.001570 0.069479 -0.203336
119 0.002952 0.065237 -0.202601
120 0.001268 0.071996 -0.202644
121 -0.000349 0.067323 -0.342659
122 -0.000660 0.066627 -0.339014
123 0.000515 0.068378 -0.336799
124 0.001095 0.067429 -0.335547
125 -0.000255 0.067319 -0.349918
126 -0.000231 0.064867 -0.349905
127 -0.000033 -0.030046 -0.205492
128 -0.000113 -0.030641 -0.207723
129 0.000066 -0.030825 -0.210411
130 0.000148 -0.031039 -0.209967
131 -0.000017 -0.028706 -0.197136
132 -0.000109 -0.028967 -0.196139
133 0.207008 0.122949 -0.261128
----------------------------------------
Tot 0.351936 -0.833224 -0.681209
----------------------------------------
Max 0.844848
Res 0.158550 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.671622 constrained
Stress-tensor-Voigt (kbar): -17.83 -17.27 -8.11 -0.06 -0.44 -0.00
(Free)E + p*V (eV/cell) -117932.7333
Target enthalpy (eV/cell) -117980.3904
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.759 1.852 -0.029 1.629 1.911 1.667 -0.076 -0.144 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.745 1.846 -0.027 1.640 1.896 1.651 -0.078 -0.136 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.748 1.846 -0.027 1.658 1.911 1.622 -0.073 -0.139 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.759 1.840 -0.033 1.766 1.671 1.764 -0.099 -0.075 -0.104
0.008 0.006 0.004 0.007 0.006
5 6.732 1.849 -0.026 1.638 1.901 1.625 -0.076 -0.136 -0.073
0.007 0.006 0.004 0.006 0.007
6 6.753 1.855 -0.030 1.620 1.907 1.662 -0.076 -0.139 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.766 1.845 -0.028 1.633 1.928 1.661 -0.074 -0.147 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.746 1.848 -0.027 1.644 1.907 1.636 -0.078 -0.138 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.757 1.822 -0.024 1.741 1.703 1.763 -0.104 -0.084 -0.089
0.004 0.008 0.003 0.004 0.009
10 6.766 1.855 -0.031 1.676 1.907 1.627 -0.081 -0.143 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.733 1.852 -0.027 1.649 1.895 1.622 -0.074 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.757 1.800 -0.012 1.731 1.717 1.754 -0.083 -0.077 -0.096
0.008 0.004 0.003 0.005 0.005
25 6.793 1.860 -0.041 1.749 1.750 1.744 -0.100 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.793 1.859 -0.040 1.743 1.758 1.743 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.790 1.863 -0.042 1.760 1.740 1.739 -0.104 -0.105 -0.096
0.007 0.007 0.006 0.007 0.006
28 6.792 1.861 -0.041 1.744 1.741 1.759 -0.098 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.808 1.860 -0.043 1.772 1.749 1.744 -0.105 -0.106 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.784 1.861 -0.040 1.748 1.732 1.749 -0.096 -0.103 -0.099
0.006 0.007 0.006 0.008 0.006
31 6.798 1.860 -0.041 1.750 1.757 1.745 -0.099 -0.109 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.787 1.861 -0.040 1.743 1.737 1.752 -0.098 -0.103 -0.097
0.006 0.008 0.006 0.007 0.006
33 6.782 1.859 -0.039 1.738 1.750 1.741 -0.096 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.796 1.889 -0.055 1.788 1.683 1.755 -0.111 -0.083 -0.108
0.007 0.009 0.007 0.008 0.007
35 6.799 1.860 -0.041 1.745 1.762 1.746 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.777 1.867 -0.042 1.760 1.728 1.730 -0.100 -0.102 -0.098
0.006 0.007 0.006 0.007 0.007
49 6.813 1.855 -0.041 1.762 1.748 1.764 -0.102 -0.103 -0.103
0.007 0.007 0.006 0.007 0.006
50 6.812 1.855 -0.041 1.765 1.751 1.758 -0.103 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.836 1.858 -0.046 1.781 1.758 1.770 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.770 1.748 1.762 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.807 1.854 -0.040 1.757 1.752 1.757 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
54 6.812 1.855 -0.041 1.764 1.750 1.758 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.814 1.856 -0.041 1.759 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.759 1.751 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.856 -0.041 1.755 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.838 1.858 -0.047 1.775 1.759 1.779 -0.109 -0.105 -0.109
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.827 1.857 -0.044 1.765 1.762 1.770 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.144 0.335 0.239 1.961 1.977 1.965 1.976 1.950 0.010
0.008 0.010 0.008 0.010 0.230 0.233 0.232
14 11.144 0.331 0.244 1.961 1.974 1.964 1.975 1.948 0.010
0.008 0.011 0.009 0.010 0.228 0.236 0.233
15 11.164 0.355 0.231 1.965 1.976 1.970 1.982 1.962 0.009
0.008 0.009 0.005 0.008 0.239 0.232 0.213
16 11.160 0.356 0.233 1.961 1.981 1.970 1.973 1.968 0.008
0.006 0.009 0.008 0.009 0.206 0.233 0.240
17 11.152 0.347 0.232 1.966 1.974 1.969 1.979 1.963 0.009
0.009 0.009 0.006 0.008 0.233 0.233 0.214
18 11.139 0.335 0.235 1.956 1.978 1.968 1.975 1.967 0.009
0.008 0.010 0.008 0.009 0.214 0.235 0.232
19 11.135 0.329 0.244 1.950 1.974 1.963 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
20 11.155 0.349 0.231 1.970 1.977 1.971 1.977 1.959 0.008
0.007 0.009 0.008 0.009 0.225 0.234 0.221
21 11.150 0.342 0.238 1.944 1.975 1.964 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.226
22 11.207 0.285 0.373 1.980 1.976 1.953 1.962 1.982 0.005
0.010 0.008 0.008 0.005 0.226 0.220 0.215
23 11.136 0.323 0.247 1.950 1.974 1.964 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.230
24 11.191 0.373 0.231 1.971 1.979 1.973 1.978 1.963 0.008
0.007 0.009 0.005 0.008 0.234 0.235 0.219
37 11.209 0.403 0.203 1.976 1.979 1.974 1.977 1.975 0.005
0.005 0.008 0.006 0.006 0.228 0.226 0.236
38 11.197 0.389 0.209 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.228
39 11.170 0.283 0.280 1.978 1.977 1.970 1.977 1.972 0.004
0.004 0.006 0.006 0.006 0.228 0.240 0.238
40 11.198 0.393 0.207 1.974 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.228
41 11.200 0.392 0.208 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.224 0.234
42 11.196 0.383 0.212 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.224 0.230
43 11.187 0.375 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.218 0.404 0.205 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.227 0.234
45 11.196 0.382 0.213 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.237
46 11.179 0.346 0.236 1.974 1.977 1.973 1.977 1.975 0.006
0.006 0.007 0.006 0.005 0.232 0.229 0.230
47 11.204 0.394 0.207 1.972 1.978 1.975 1.979 1.977 0.006
0.006 0.008 0.005 0.006 0.228 0.224 0.238
48 11.197 0.281 0.293 1.976 1.976 1.967 1.976 1.977 0.006
0.006 0.006 0.005 0.005 0.239 0.251 0.233
61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.176 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.177 0.331 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.233
66 11.136 0.305 0.246 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.217 0.229
67 11.178 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.230
68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.180 0.344 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.178 0.341 0.233 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.229
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.955 0.537 0.034 0.208 0.218 0.211 0.098 0.081 0.100
0.109 0.082 0.072 0.091 0.115
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1380 MB
siesta: ==============================
Begin CG move = 47
==============================
outcoor: Atomic coordinates (fractional):
0.48064199 0.42027925 0.37881690 1 1 O
0.48046071 0.91840803 0.37564421 1 2 O
0.98663160 0.16979367 0.37591093 1 3 O
1.01761380 0.65876013 0.38073356 1 4 O
0.65076750 0.17026018 0.37588393 1 5 O
0.65287990 0.67452720 0.38044075 1 6 O
0.81727607 0.42174154 0.37929748 1 7 O
0.81980835 0.92072212 0.37613017 1 8 O
0.14942502 0.44454219 0.37968406 1 9 O
0.15458830 0.91656407 0.38036105 1 10 O
0.31653169 0.17107572 0.37687520 1 11 O
0.31077303 0.66043466 0.38456616 1 12 O
0.65001517 0.33910381 0.36828117 2 13 Zn
0.65060293 0.83844904 0.36732577 2 14 Zn
0.98187784 0.33645256 0.36959390 2 15 Zn
0.98983208 0.83974518 0.36842003 2 16 Zn
0.31722429 0.33785608 0.36721574 2 17 Zn
0.31552830 0.82967638 0.36951875 2 18 Zn
0.48377945 0.08682379 0.36649373 2 19 Zn
0.49002200 0.58713176 0.36948980 2 20 Zn
0.15226149 0.08032795 0.36745209 2 21 Zn
0.09093871 0.57557332 0.34784472 2 22 Zn
0.81746955 0.08792907 0.36609757 2 23 Zn
0.81482091 0.58741711 0.36986908 2 24 Zn
0.65196076 0.33102329 0.32429689 1 25 O
0.65156487 0.82886131 0.32358609 1 26 O
0.98678219 0.34103579 0.32580844 1 27 O
0.98730216 0.82759386 0.32519137 1 28 O
0.31641857 0.33316766 0.32444723 1 29 O
0.31590195 0.82703276 0.32566533 1 30 O
0.48351469 0.08120193 0.32245067 1 31 O
0.48569156 0.58274592 0.32562257 1 32 O
0.14963663 0.08162397 0.32309738 1 33 O
0.15385449 0.58271269 0.31128013 1 34 O
0.82077310 0.08435942 0.32223321 1 35 O
0.82306597 0.58254420 0.32599938 1 36 O
0.81628966 0.41444595 0.31020074 2 37 Zn
0.81882332 0.91389479 0.31049890 2 38 Zn
0.15278122 0.40234417 0.30733224 2 39 Zn
0.15152621 0.91286188 0.30970327 2 40 Zn
0.48469649 0.41444199 0.31112513 2 41 Zn
0.48337379 0.91244724 0.31045476 2 42 Zn
0.65097954 0.16428738 0.30903087 2 43 Zn
0.65205062 0.66245605 0.30960927 2 44 Zn
0.31750586 0.16541225 0.30923451 2 45 Zn
0.33288693 0.67071816 0.30738149 2 46 Zn
0.98523214 0.17251945 0.30980026 2 47 Zn
0.97044267 0.67215794 0.30625825 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16636280 0.58630159 0.39516572 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 48
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.3978 D
Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.3110 -117980.2896 -117980.3724 0.0139 -4.9806
Dipole moment in unit cell = -0.0000 0.0000 -9.3823 D
Electric field for dipole correction = 0.000000 -0.000000 0.002593 Ry/Bohr/e
siesta: 2 -117980.7396 -117980.2403 -117980.3252 0.2201 -4.5437
Dipole moment in unit cell = -0.0000 0.0000 -6.5876 D
Electric field for dipole correction = 0.000000 -0.000000 0.001821 Ry/Bohr/e
siesta: 3 -117980.3135 -117980.2889 -117980.3588 0.0146 -4.9622
Dipole moment in unit cell = -0.0000 0.0000 -6.5211 D
Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e
siesta: 4 -117980.3118 -117980.2894 -117980.3703 0.0142 -4.9692
Dipole moment in unit cell = -0.0000 0.0000 -6.5402 D
Electric field for dipole correction = 0.000000 -0.000000 0.001808 Ry/Bohr/e
siesta: 5 -117980.3123 -117980.2901 -117980.3722 0.0138 -4.9679
Dipole moment in unit cell = -0.0000 0.0000 -6.4813 D
Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e
siesta: 6 -117980.3115 -117980.2960 -117980.3776 0.0099 -4.9775
Dipole moment in unit cell = -0.0000 0.0000 -6.5000 D
Electric field for dipole correction = 0.000000 -0.000000 0.001797 Ry/Bohr/e
siesta: 7 -117980.3115 -117980.3040 -117980.3865 0.0045 -4.9780
Dipole moment in unit cell = -0.0000 0.0000 -6.4997 D
Electric field for dipole correction = 0.000000 -0.000000 0.001797 Ry/Bohr/e
siesta: 8 -117980.3111 -117980.3071 -117980.3895 0.0033 -4.9779
Dipole moment in unit cell = -0.0000 0.0000 -6.4957 D
Electric field for dipole correction = 0.000000 -0.000000 0.001795 Ry/Bohr/e
siesta: 9 -117980.3110 -117980.3096 -117980.3923 0.0018 -4.9776
Dipole moment in unit cell = -0.0000 0.0000 -6.4977 D
Electric field for dipole correction = 0.000000 -0.000000 0.001796 Ry/Bohr/e
siesta: 10 -117980.3110 -117980.3096 -117980.3925 0.0016 -4.9772
Dipole moment in unit cell = -0.0000 0.0000 -6.5010 D
Electric field for dipole correction = 0.000000 -0.000000 0.001797 Ry/Bohr/e
siesta: 11 -117980.3109 -117980.3100 -117980.3929 0.0009 -4.9759
Dipole moment in unit cell = -0.0000 0.0000 -6.4994 D
Electric field for dipole correction = 0.000000 -0.000000 0.001796 Ry/Bohr/e
siesta: 12 -117980.3110 -117980.3104 -117980.3932 0.0012 -4.9751
Dipole moment in unit cell = -0.0000 0.0000 -6.4957 D
Electric field for dipole correction = 0.000000 -0.000000 0.001795 Ry/Bohr/e
siesta: 13 -117980.3110 -117980.3104 -117980.3932 0.0007 -4.9754
Dipole moment in unit cell = -0.0000 0.0000 -6.4930 D
Electric field for dipole correction = 0.000000 -0.000000 0.001795 Ry/Bohr/e
siesta: 14 -117980.3110 -117980.3106 -117980.3934 0.0003 -4.9753
Dipole moment in unit cell = -0.0000 0.0000 -6.4922 D
Electric field for dipole correction = 0.000000 -0.000000 0.001794 Ry/Bohr/e
siesta: E_KS(eV) = -117980.3107
siesta: Atomic forces (eV/Ang):
1 0.114733 0.040253 -0.092231
2 0.269058 0.149827 0.069091
3 0.100214 -0.130581 0.077338
4 -0.517391 0.130521 0.234112
5 -0.013374 -0.055544 0.024313
6 0.080468 -0.057462 -0.112568
7 0.165899 0.015117 0.050222
8 0.020015 -0.210005 -0.057985
9 0.086487 -0.092389 -0.035170
10 -0.112117 0.126304 -0.035440
11 -0.133048 0.047486 -0.141499
12 0.233803 0.156789 0.137400
13 0.017780 -0.095282 -0.038705
14 0.109787 -0.116771 0.081391
15 -0.064285 0.165889 0.057027
16 -0.134096 -0.099567 -0.113066
17 0.145758 -0.102696 0.226084
18 0.089335 -0.109266 -0.063283
19 -0.128685 0.058846 -0.023106
20 0.026638 0.077035 0.110045
21 -0.008658 -0.173442 0.062883
22 -0.258062 -0.377266 -0.412510
23 0.150640 -0.069902 -0.117377
24 -0.238228 0.114997 0.120304
25 -0.058763 0.015572 -0.133454
26 0.066093 0.031970 -0.012967
27 0.028225 -0.095343 -0.063057
28 -0.101320 0.006941 -0.012764
29 0.000010 -0.124967 -0.049807
30 0.005721 0.148413 -0.093788
31 0.065923 0.039232 0.068815
32 -0.037393 0.049885 -0.126682
33 0.084868 -0.017994 0.011975
34 -0.202966 0.015653 0.612259
35 -0.139914 -0.108497 0.029351
36 0.228504 0.063014 -0.114299
37 0.110797 -0.085083 -0.020056
38 -0.034762 0.018275 0.031802
39 -0.037932 0.121062 0.095038
40 0.085791 0.044746 0.073227
41 0.062320 -0.022303 -0.199565
42 -0.019142 0.002212 0.070644
43 -0.005028 -0.009080 0.022592
44 -0.039973 -0.017998 -0.035272
45 -0.048210 -0.142519 0.028299
46 -0.062669 -0.020474 0.152473
47 0.044480 -0.236612 -0.094698
48 -0.014398 0.181590 -0.152179
49 0.050147 0.093495 0.665192
50 0.079531 -0.131098 0.568987
51 -0.032266 -0.303353 -0.706032
52 -0.002211 -0.109759 0.468702
53 -0.024545 0.058331 0.750762
54 -0.067415 -0.113583 0.553971
55 -0.000114 0.043445 0.460130
56 0.067955 -0.101913 0.842268
57 0.045503 0.181128 0.629683
58 -0.279025 0.160270 -0.544099
59 -0.048482 0.076979 0.575619
60 0.246874 0.156149 -0.070438
61 -0.020990 0.029784 0.181987
62 -0.105986 -0.047461 -0.113378
63 0.029801 0.026835 0.143652
64 0.018639 -0.070429 -0.026897
65 0.001437 0.067259 0.130735
66 0.091655 -0.007918 0.321653
67 0.103319 -0.065864 -0.132796
68 0.057767 0.034904 -0.141039
69 -0.029441 -0.107711 -0.175981
70 -0.051198 0.132851 -0.180396
71 -0.069003 -0.080152 -0.016010
72 -0.001928 0.065504 0.001861
73 0.010010 -0.001368 -0.058819
74 0.013925 0.011406 -0.007128
75 -0.003870 -0.000658 -0.055820
76 0.004562 0.016067 -0.036050
77 -0.001588 -0.008095 -0.041107
78 -0.013138 0.016845 0.036584
79 -0.005109 0.014630 -0.014110
80 -0.015486 -0.007509 0.000339
81 -0.004484 0.023522 -0.005726
82 0.013325 -0.018779 0.017414
83 0.012566 0.013755 -0.005824
84 0.003914 -0.016348 0.009149
85 -0.004004 0.033566 0.104166
86 -0.010181 0.044950 0.064102
87 0.003454 0.041877 0.109583
88 0.017350 0.043661 0.089176
89 -0.001708 0.031344 0.114847
90 -0.010385 0.037668 0.093998
91 0.004987 -0.040938 -0.103312
92 0.005118 -0.010957 -0.109687
93 -0.004628 -0.030752 -0.106279
94 -0.005145 -0.008150 -0.099569
95 -0.001279 -0.024529 -0.096392
96 -0.000589 -0.004779 -0.095288
97 -0.001672 0.022179 0.150790
98 -0.003233 0.019250 0.159523
99 0.001166 0.023990 0.152919
100 0.002380 0.020296 0.162713
101 0.000885 0.021960 0.149847
102 0.002463 0.020504 0.156284
103 0.003780 -0.014009 0.013853
104 0.003638 -0.020740 0.014034
105 -0.001865 -0.015228 0.009809
106 -0.001174 -0.020202 0.010315
107 -0.001509 -0.011167 0.017409
108 -0.001329 -0.018809 0.015332
109 0.000536 -0.170043 -0.166938
110 0.001917 -0.171346 -0.169842
111 0.000724 -0.169054 -0.168059
112 0.001010 -0.169260 -0.173791
113 -0.002281 -0.168209 -0.167936
114 -0.003844 -0.171119 -0.171789
115 -0.001884 0.067469 -0.202796
116 -0.001563 0.072817 -0.204386
117 -0.001368 0.067872 -0.200536
118 -0.001532 0.069428 -0.203313
119 0.002941 0.065177 -0.202595
120 0.001260 0.071959 -0.202659
121 -0.000362 0.067294 -0.342577
122 -0.000679 0.066602 -0.338947
123 0.000506 0.068330 -0.336728
124 0.001094 0.067405 -0.335478
125 -0.000254 0.067286 -0.349847
126 -0.000202 0.064833 -0.349841
127 -0.000034 -0.030044 -0.205489
128 -0.000117 -0.030646 -0.207724
129 0.000066 -0.030828 -0.210408
130 0.000148 -0.031047 -0.209968
131 -0.000016 -0.028706 -0.197134
132 -0.000105 -0.028973 -0.196141
133 0.203969 0.129635 -0.236460
----------------------------------------
Tot 0.254038 -0.830447 -0.651024
----------------------------------------
Max 0.842268
Res 0.155617 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.612259 constrained
Stress-tensor-Voigt (kbar): -17.80 -17.29 -8.06 -0.06 -0.44 0.00
(Free)E + p*V (eV/cell) -117932.8068
Target enthalpy (eV/cell) -117980.3935
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.852 -0.029 1.630 1.911 1.667 -0.076 -0.144 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.745 1.846 -0.027 1.640 1.896 1.650 -0.078 -0.136 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.748 1.846 -0.027 1.658 1.911 1.622 -0.073 -0.139 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.758 1.840 -0.033 1.766 1.671 1.763 -0.099 -0.075 -0.104
0.008 0.006 0.004 0.007 0.006
5 6.732 1.849 -0.026 1.638 1.901 1.625 -0.076 -0.136 -0.073
0.007 0.006 0.004 0.006 0.007
6 6.753 1.855 -0.030 1.620 1.907 1.662 -0.076 -0.139 -0.075
0.006 0.006 0.004 0.006 0.006
7 6.767 1.845 -0.028 1.633 1.928 1.660 -0.074 -0.147 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.746 1.848 -0.027 1.644 1.907 1.637 -0.078 -0.138 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.756 1.822 -0.024 1.740 1.702 1.763 -0.104 -0.084 -0.089
0.004 0.008 0.003 0.004 0.009
10 6.766 1.855 -0.031 1.676 1.907 1.627 -0.081 -0.143 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.734 1.852 -0.027 1.650 1.896 1.623 -0.074 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.757 1.800 -0.012 1.731 1.715 1.754 -0.083 -0.077 -0.096
0.008 0.004 0.003 0.005 0.005
25 6.793 1.860 -0.041 1.748 1.750 1.744 -0.100 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.793 1.860 -0.040 1.743 1.758 1.743 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.791 1.863 -0.042 1.761 1.740 1.739 -0.104 -0.105 -0.096
0.007 0.007 0.006 0.007 0.006
28 6.791 1.861 -0.041 1.744 1.741 1.758 -0.098 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.807 1.860 -0.043 1.772 1.748 1.744 -0.105 -0.106 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.784 1.861 -0.040 1.748 1.732 1.749 -0.096 -0.103 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.798 1.860 -0.041 1.750 1.757 1.745 -0.099 -0.109 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.787 1.861 -0.040 1.743 1.737 1.752 -0.098 -0.103 -0.097
0.006 0.008 0.006 0.007 0.006
33 6.782 1.859 -0.038 1.738 1.750 1.741 -0.096 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.797 1.889 -0.055 1.789 1.682 1.756 -0.111 -0.083 -0.108
0.007 0.009 0.007 0.008 0.007
35 6.799 1.860 -0.041 1.745 1.762 1.746 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.777 1.867 -0.042 1.759 1.729 1.731 -0.099 -0.102 -0.099
0.006 0.007 0.006 0.007 0.007
49 6.813 1.855 -0.041 1.762 1.748 1.764 -0.102 -0.103 -0.103
0.007 0.007 0.006 0.007 0.006
50 6.812 1.855 -0.041 1.765 1.751 1.758 -0.103 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.836 1.858 -0.046 1.781 1.758 1.770 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.770 1.748 1.762 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.807 1.854 -0.040 1.757 1.752 1.757 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
54 6.812 1.855 -0.041 1.764 1.750 1.758 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.814 1.856 -0.041 1.759 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.759 1.751 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.856 -0.041 1.755 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.838 1.858 -0.047 1.774 1.759 1.779 -0.109 -0.105 -0.109
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.827 1.857 -0.044 1.765 1.762 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.145 0.335 0.239 1.961 1.977 1.965 1.976 1.950 0.010
0.008 0.010 0.008 0.010 0.230 0.233 0.232
14 11.144 0.331 0.244 1.961 1.974 1.964 1.975 1.948 0.010
0.008 0.011 0.009 0.010 0.228 0.236 0.234
15 11.164 0.355 0.231 1.965 1.976 1.970 1.982 1.962 0.009
0.008 0.009 0.005 0.008 0.239 0.232 0.213
16 11.160 0.356 0.232 1.961 1.981 1.970 1.973 1.968 0.008
0.006 0.009 0.008 0.009 0.206 0.233 0.240
17 11.153 0.347 0.232 1.966 1.974 1.969 1.979 1.963 0.009
0.009 0.009 0.006 0.008 0.233 0.233 0.214
18 11.140 0.335 0.235 1.956 1.978 1.968 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.214 0.235 0.232
19 11.135 0.329 0.244 1.950 1.974 1.963 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
20 11.155 0.349 0.231 1.970 1.977 1.971 1.977 1.959 0.008
0.007 0.009 0.008 0.009 0.225 0.235 0.220
21 11.150 0.342 0.238 1.944 1.975 1.964 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.226
22 11.206 0.287 0.372 1.980 1.976 1.953 1.962 1.982 0.005
0.010 0.007 0.008 0.005 0.225 0.219 0.215
23 11.136 0.323 0.247 1.950 1.974 1.964 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.230
24 11.191 0.373 0.230 1.971 1.979 1.973 1.978 1.963 0.008
0.007 0.009 0.005 0.008 0.234 0.235 0.219
37 11.209 0.403 0.203 1.976 1.979 1.974 1.977 1.975 0.005
0.005 0.008 0.006 0.006 0.228 0.226 0.236
38 11.197 0.390 0.209 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.224 0.228
39 11.171 0.284 0.280 1.978 1.977 1.970 1.977 1.972 0.004
0.003 0.006 0.006 0.006 0.228 0.240 0.238
40 11.198 0.393 0.207 1.974 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.228
41 11.200 0.392 0.209 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.224 0.234
42 11.196 0.383 0.212 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.224 0.230
43 11.186 0.375 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.218 0.404 0.205 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.227 0.235
45 11.197 0.383 0.213 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.237
46 11.179 0.345 0.237 1.974 1.977 1.973 1.977 1.975 0.006
0.006 0.007 0.005 0.005 0.232 0.229 0.230
47 11.204 0.394 0.207 1.972 1.978 1.975 1.979 1.977 0.006
0.006 0.008 0.005 0.006 0.229 0.224 0.237
48 11.196 0.281 0.293 1.976 1.976 1.967 1.976 1.977 0.006
0.006 0.006 0.005 0.005 0.239 0.251 0.232
61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.176 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.177 0.331 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.233
66 11.136 0.305 0.246 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.217 0.229
67 11.178 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.230
68 11.179 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.231 0.231
69 11.180 0.344 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.178 0.341 0.233 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.229
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.229
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.957 0.538 0.034 0.208 0.217 0.211 0.098 0.081 0.100
0.109 0.082 0.072 0.091 0.115
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 16. Mean atomic displacement = 0.0222
* Maximum dynamic memory allocated = 1383 MB
siesta: ==============================
Begin CG move = 48
==============================
outcoor: Atomic coordinates (fractional):
0.48003583 0.41972372 0.37867068 1 1 O
0.48037779 0.91876312 0.37542557 1 2 O
0.98652308 0.16926545 0.37577470 1 3 O
1.01703192 0.65933411 0.38056623 1 4 O
0.65057953 0.17008240 0.37592185 1 5 O
0.65281993 0.67456056 0.38041827 1 6 O
0.81672812 0.42213132 0.37948788 1 7 O
0.81970977 0.92045976 0.37603513 1 8 O
0.14879291 0.44428472 0.37912310 1 9 O
0.15365833 0.91669323 0.38024433 1 10 O
0.31622715 0.17113058 0.37687654 1 11 O
0.31303257 0.66117921 0.38470917 1 12 O
0.64963593 0.33905227 0.36834752 2 13 Zn
0.65052803 0.83854171 0.36731509 2 14 Zn
0.98140122 0.33651549 0.36962064 2 15 Zn
0.98913378 0.83991625 0.36809816 2 16 Zn
0.31691603 0.33760790 0.36675691 2 17 Zn
0.31511321 0.82958844 0.36950435 2 18 Zn
0.48347119 0.08696423 0.36643344 2 19 Zn
0.48942237 0.58708720 0.36955219 2 20 Zn
0.15230587 0.08037715 0.36736589 2 21 Zn
0.08068262 0.57385560 0.34699338 2 22 Zn
0.81750996 0.08791066 0.36598611 2 23 Zn
0.81372208 0.58776134 0.36999770 2 24 Zn
0.65193961 0.33080718 0.32444089 1 25 O
0.65204028 0.82910521 0.32354698 1 26 O
0.98693624 0.34209767 0.32591281 1 27 O
0.98679072 0.82770461 0.32504143 1 28 O
0.31626691 0.33269161 0.32414601 1 29 O
0.31566687 0.82749363 0.32566801 1 30 O
0.48366806 0.08135021 0.32243650 1 31 O
0.48615158 0.58292438 0.32565820 1 32 O
0.14951782 0.08209281 0.32307323 1 33 O
0.15365148 0.58263791 0.31126863 1 34 O
0.82096029 0.08464003 0.32224951 1 35 O
0.82399876 0.58245552 0.32607300 1 36 O
0.81613518 0.41404792 0.31004323 2 37 Zn
0.81869763 0.91428945 0.31041020 2 38 Zn
0.15286824 0.40266325 0.30729186 2 39 Zn
0.15162452 0.91314318 0.30968413 2 40 Zn
0.48491585 0.41441024 0.31106954 2 41 Zn
0.48327615 0.91241975 0.31064505 2 42 Zn
0.65104031 0.16416819 0.30910475 2 43 Zn
0.65203832 0.66253695 0.30959527 2 44 Zn
0.31746017 0.16482258 0.30917047 2 45 Zn
0.33300900 0.67069207 0.30752194 2 46 Zn
0.98531842 0.17201859 0.30982269 2 47 Zn
0.96998821 0.67280034 0.30599013 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16808848 0.58647672 0.39443111 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 49
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3674 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.4163 -117980.4599 -117980.5427 0.0567 -4.9350
Dipole moment in unit cell = 0.0000 -0.0000 4.3135 D
Electric field for dipole correction = -0.000000 0.000000 -0.001192 Ry/Bohr/e
siesta: 2 -117993.6025 -117979.8305 -117979.9068 0.9308 -3.8162
Dipole moment in unit cell = -0.0000 0.0000 -6.9059 D
Electric field for dipole correction = 0.000000 -0.000000 0.001909 Ry/Bohr/e
siesta: 3 -117980.3833 -117980.4582 -117980.5184 0.0486 -4.9870
Dipole moment in unit cell = -0.0000 0.0000 -6.6609 D
Electric field for dipole correction = 0.000000 -0.000000 0.001841 Ry/Bohr/e
siesta: 4 -117980.3803 -117980.4556 -117980.5347 0.0427 -5.0076
Dipole moment in unit cell = -0.0000 0.0000 -6.7160 D
Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e
siesta: 5 -117980.3794 -117980.4557 -117980.5401 0.0439 -5.0031
Dipole moment in unit cell = -0.0000 0.0000 -6.6671 D
Electric field for dipole correction = 0.000000 -0.000000 0.001843 Ry/Bohr/e
siesta: 6 -117980.3776 -117980.4178 -117980.5009 0.0380 -4.9846
Dipole moment in unit cell = -0.0000 0.0000 -6.5401 D
Electric field for dipole correction = 0.000000 -0.000000 0.001808 Ry/Bohr/e
siesta: 7 -117980.3773 -117980.4030 -117980.4859 0.0334 -4.9889
Dipole moment in unit cell = -0.0000 0.0000 -6.5304 D
Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e
siesta: 8 -117980.3806 -117980.3745 -117980.4595 0.0126 -4.9798
Dipole moment in unit cell = -0.0000 0.0000 -6.5138 D
Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e
siesta: 9 -117980.3799 -117980.3739 -117980.4572 0.0105 -4.9830
Dipole moment in unit cell = -0.0000 0.0000 -6.5485 D
Electric field for dipole correction = 0.000000 -0.000000 0.001810 Ry/Bohr/e
siesta: 10 -117980.3793 -117980.3696 -117980.4528 0.0053 -4.9836
Dipole moment in unit cell = -0.0000 0.0000 -6.5498 D
Electric field for dipole correction = 0.000000 -0.000000 0.001810 Ry/Bohr/e
siesta: 11 -117980.3784 -117980.3661 -117980.4479 0.0100 -4.9873
Dipole moment in unit cell = -0.0000 0.0000 -6.5848 D
Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e
siesta: 12 -117980.3779 -117980.3654 -117980.4472 0.0052 -4.9871
Dipole moment in unit cell = -0.0000 0.0000 -6.6196 D
Electric field for dipole correction = 0.000000 -0.000000 0.001830 Ry/Bohr/e
siesta: 13 -117980.3773 -117980.3651 -117980.4467 0.0071 -4.9860
Dipole moment in unit cell = -0.0000 0.0000 -6.6394 D
Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e
siesta: 14 -117980.3769 -117980.3658 -117980.4473 0.0024 -4.9880
Dipole moment in unit cell = -0.0000 0.0000 -6.6283 D
Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e
siesta: 15 -117980.3764 -117980.3661 -117980.4476 0.0032 -4.9896
Dipole moment in unit cell = -0.0000 0.0000 -6.6322 D
Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e
siesta: 16 -117980.3762 -117980.3674 -117980.4492 0.0032 -4.9919
Dipole moment in unit cell = -0.0000 0.0000 -6.6353 D
Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e
siesta: 17 -117980.3761 -117980.3682 -117980.4502 0.0027 -4.9927
Dipole moment in unit cell = -0.0000 0.0000 -6.6386 D
Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e
siesta: 18 -117980.3759 -117980.3699 -117980.4520 0.0010 -4.9940
Dipole moment in unit cell = -0.0000 0.0000 -6.6411 D
Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e
siesta: 19 -117980.3759 -117980.3701 -117980.4523 0.0009 -4.9938
Dipole moment in unit cell = -0.0000 0.0000 -6.6421 D
Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e
siesta: 20 -117980.3759 -117980.3714 -117980.4535 0.0009 -4.9934
Dipole moment in unit cell = -0.0000 0.0000 -6.6418 D
Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e
siesta: 21 -117980.3759 -117980.3715 -117980.4536 0.0007 -4.9931
Dipole moment in unit cell = -0.0000 0.0000 -6.6407 D
Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e
siesta: 22 -117980.3759 -117980.3715 -117980.4537 0.0007 -4.9932
Dipole moment in unit cell = -0.0000 0.0000 -6.6397 D
Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e
siesta: 23 -117980.3759 -117980.3734 -117980.4556 0.0005 -4.9927
Dipole moment in unit cell = -0.0000 0.0000 -6.6385 D
Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e
siesta: E_KS(eV) = -117980.3734
siesta: Atomic forces (eV/Ang):
1 0.091963 0.099365 -0.097480
2 0.234539 0.105643 0.066318
3 0.088553 -0.005042 0.089987
4 -0.323290 0.025204 0.203639
5 0.015044 -0.057450 0.006470
6 -0.039265 -0.003490 -0.094318
7 0.193665 -0.036630 0.033469
8 -0.019288 -0.130586 -0.040743
9 0.168411 0.030266 -0.042146
10 -0.048500 0.092206 -0.039258
11 -0.110478 0.059144 -0.158306
12 0.242313 0.183913 0.176536
13 0.082298 -0.102901 -0.008312
14 0.096568 -0.144293 0.086141
15 -0.098919 0.091991 0.097465
16 -0.116025 -0.144880 -0.083960
17 0.140895 -0.059365 0.241104
18 0.088123 -0.043837 -0.039310
19 -0.097305 0.086779 -0.021253
20 0.071615 0.053791 0.090676
21 -0.008736 -0.185263 0.096069
22 -0.287468 -0.665522 0.074830
23 0.087275 -0.091967 -0.063399
24 -0.222088 0.008381 0.127415
25 -0.040610 0.050359 -0.186564
26 0.031422 -0.011482 -0.009098
27 -0.006681 -0.142651 -0.107087
28 -0.061157 0.026554 -0.050959
29 0.055147 -0.124610 -0.022670
30 0.008147 0.103645 -0.098905
31 0.049912 0.025447 0.073452
32 -0.045171 0.017421 -0.139996
33 0.105569 -0.079943 0.016175
34 -0.142958 0.082443 0.489552
35 -0.161033 -0.125802 0.014354
36 0.259497 0.031204 -0.131013
37 0.098945 -0.074549 -0.010650
38 -0.025986 0.010955 -0.000338
39 -0.030066 0.043565 0.111501
40 0.050537 0.003372 0.073178
41 0.040552 -0.022667 -0.169534
42 0.006817 0.013086 0.041585
43 -0.019344 0.025337 -0.022574
44 -0.021248 -0.005646 -0.022887
45 -0.028970 -0.149253 0.014446
46 -0.122898 -0.022573 0.092014
47 0.036890 -0.057038 -0.104852
48 -0.048247 0.193851 -0.267566
49 0.045560 0.098724 0.649271
50 0.084644 -0.128934 0.549314
51 -0.041569 -0.305475 -0.753841
52 -0.010623 -0.106299 0.465853
53 -0.010980 0.061097 0.744989
54 -0.065423 -0.113892 0.584443
55 0.007009 0.049715 0.477059
56 0.085245 -0.110714 0.853337
57 0.041592 0.184148 0.641459
58 -0.285664 0.161768 -0.675859
59 -0.050387 0.067982 0.553877
60 0.250246 0.153971 -0.023409
61 -0.026011 0.035173 0.175260
62 -0.117295 -0.046444 -0.135151
63 0.030649 0.016866 0.148123
64 0.003988 -0.065372 -0.026754
65 0.005809 0.069858 0.123682
66 0.114419 -0.014786 0.331296
67 0.097401 -0.068660 -0.127259
68 0.071118 0.031145 -0.131982
69 -0.011446 -0.114172 -0.182331
70 -0.046566 0.150119 -0.194802
71 -0.081413 -0.092979 -0.028021
72 -0.018510 0.076431 0.003942
73 0.011109 -0.001712 -0.058363
74 0.015461 0.010457 0.001237
75 -0.003247 0.000968 -0.059569
76 0.007128 0.015084 -0.035939
77 -0.003258 -0.008093 -0.041258
78 -0.017361 0.017840 0.037802
79 -0.004402 0.015182 -0.014186
80 -0.017586 -0.007341 -0.003665
81 -0.007270 0.024775 -0.002880
82 0.012466 -0.020931 0.022238
83 0.014712 0.015789 -0.002851
84 0.006887 -0.018365 0.009035
85 -0.003545 0.032296 0.103858
86 -0.008047 0.045466 0.059906
87 0.004474 0.040785 0.110398
88 0.017933 0.045543 0.091198
89 -0.003174 0.029530 0.115657
90 -0.013081 0.039492 0.092341
91 0.006159 -0.041102 -0.103060
92 0.007864 -0.010689 -0.109568
93 -0.004766 -0.032533 -0.109167
94 -0.006626 -0.007484 -0.100175
95 -0.002331 -0.024258 -0.096834
96 -0.001872 -0.004149 -0.092889
97 -0.001885 0.022353 0.150077
98 -0.003335 0.018768 0.159027
99 0.001050 0.024250 0.152825
100 0.001877 0.020158 0.163436
101 0.001291 0.022318 0.149505
102 0.003083 0.020088 0.156601
103 0.003835 -0.013725 0.014530
104 0.003912 -0.020868 0.014081
105 -0.001604 -0.015283 0.009768
106 -0.000914 -0.020330 0.009526
107 -0.001816 -0.011150 0.017642
108 -0.001839 -0.018896 0.014949
109 0.000382 -0.170233 -0.166581
110 0.001635 -0.171300 -0.169856
111 0.000982 -0.169110 -0.167894
112 0.001442 -0.169162 -0.173892
113 -0.002396 -0.168176 -0.167827
114 -0.004000 -0.170973 -0.172338
115 -0.001699 0.067236 -0.202996
116 -0.001369 0.073134 -0.204648
117 -0.001676 0.067624 -0.200667
118 -0.001865 0.069711 -0.203286
119 0.003057 0.064951 -0.202533
120 0.001400 0.072138 -0.202311
121 -0.000302 0.067407 -0.342640
122 -0.000591 0.066528 -0.338949
123 0.000542 0.068472 -0.336708
124 0.001146 0.067360 -0.335384
125 -0.000321 0.067413 -0.349892
126 -0.000319 0.064780 -0.349785
127 -0.000031 -0.030054 -0.205570
128 -0.000104 -0.030673 -0.207796
129 0.000071 -0.030812 -0.210488
130 0.000153 -0.031051 -0.210039
131 -0.000023 -0.028702 -0.197217
132 -0.000121 -0.028991 -0.196208
133 -0.039857 0.082894 -0.513042
----------------------------------------
Tot 0.258176 -1.149605 -0.897625
----------------------------------------
Max 0.853337
Res 0.156922 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.665522 constrained
Stress-tensor-Voigt (kbar): -17.97 -17.24 -8.37 -0.03 -0.36 0.10
(Free)E + p*V (eV/cell) -117932.3876
Target enthalpy (eV/cell) -117980.4556
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.759 1.852 -0.029 1.629 1.910 1.667 -0.076 -0.143 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.745 1.846 -0.027 1.640 1.896 1.652 -0.077 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.747 1.845 -0.027 1.659 1.911 1.620 -0.074 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.754 1.838 -0.032 1.761 1.672 1.758 -0.098 -0.076 -0.101
0.008 0.006 0.004 0.007 0.006
5 6.730 1.850 -0.026 1.637 1.901 1.624 -0.076 -0.135 -0.073
0.007 0.006 0.004 0.006 0.007
6 6.754 1.855 -0.030 1.621 1.908 1.663 -0.076 -0.139 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.764 1.846 -0.028 1.631 1.926 1.660 -0.074 -0.147 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.746 1.848 -0.027 1.644 1.908 1.636 -0.078 -0.138 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.755 1.821 -0.023 1.738 1.708 1.759 -0.102 -0.084 -0.088
0.004 0.007 0.003 0.004 0.009
10 6.765 1.856 -0.031 1.675 1.906 1.626 -0.081 -0.143 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.733 1.853 -0.027 1.649 1.895 1.622 -0.074 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.766 1.800 -0.013 1.731 1.724 1.757 -0.084 -0.078 -0.097
0.008 0.004 0.003 0.005 0.005
25 6.792 1.860 -0.041 1.749 1.749 1.744 -0.100 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
26 6.793 1.859 -0.040 1.743 1.759 1.743 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.790 1.864 -0.042 1.760 1.740 1.739 -0.105 -0.105 -0.095
0.007 0.007 0.006 0.007 0.006
28 6.793 1.861 -0.041 1.744 1.742 1.760 -0.098 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
29 6.810 1.860 -0.044 1.772 1.751 1.745 -0.105 -0.107 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.786 1.861 -0.040 1.749 1.734 1.749 -0.096 -0.103 -0.099
0.006 0.007 0.006 0.008 0.006
31 6.800 1.860 -0.042 1.751 1.758 1.745 -0.099 -0.109 -0.098
0.007 0.008 0.005 0.007 0.006
32 6.787 1.861 -0.040 1.744 1.737 1.751 -0.098 -0.103 -0.097
0.006 0.008 0.006 0.007 0.006
33 6.785 1.859 -0.039 1.740 1.752 1.741 -0.097 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.798 1.888 -0.056 1.786 1.693 1.749 -0.111 -0.084 -0.107
0.007 0.009 0.007 0.008 0.007
35 6.801 1.860 -0.042 1.747 1.764 1.747 -0.100 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.776 1.870 -0.043 1.762 1.728 1.725 -0.100 -0.102 -0.098
0.006 0.007 0.006 0.007 0.007
49 6.814 1.855 -0.041 1.763 1.748 1.765 -0.103 -0.103 -0.103
0.007 0.007 0.006 0.008 0.006
50 6.813 1.855 -0.041 1.765 1.752 1.758 -0.103 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.837 1.858 -0.046 1.781 1.759 1.770 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.770 1.748 1.762 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.808 1.854 -0.040 1.757 1.752 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
54 6.811 1.855 -0.041 1.763 1.751 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.813 1.856 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.759 1.751 1.757 -0.101 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.856 -0.040 1.755 1.754 1.760 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.840 1.858 -0.047 1.776 1.758 1.781 -0.109 -0.104 -0.110
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.759 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.826 1.857 -0.044 1.765 1.762 1.770 -0.105 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.144 0.334 0.239 1.961 1.977 1.965 1.976 1.950 0.010
0.008 0.010 0.008 0.010 0.230 0.233 0.232
14 11.142 0.330 0.245 1.960 1.974 1.964 1.975 1.948 0.010
0.008 0.011 0.009 0.010 0.228 0.236 0.233
15 11.164 0.355 0.231 1.965 1.977 1.970 1.982 1.963 0.009
0.007 0.009 0.005 0.008 0.239 0.232 0.213
16 11.158 0.351 0.235 1.961 1.981 1.970 1.973 1.968 0.008
0.006 0.009 0.008 0.009 0.207 0.233 0.240
17 11.151 0.344 0.234 1.966 1.974 1.969 1.979 1.963 0.009
0.009 0.009 0.006 0.008 0.233 0.233 0.214
18 11.137 0.334 0.235 1.956 1.978 1.968 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.214 0.234 0.231
19 11.134 0.327 0.245 1.950 1.974 1.963 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
20 11.152 0.345 0.233 1.970 1.977 1.971 1.977 1.958 0.008
0.007 0.009 0.008 0.009 0.225 0.234 0.220
21 11.148 0.339 0.239 1.943 1.975 1.964 1.977 1.966 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.226
22 11.210 0.270 0.379 1.980 1.975 1.956 1.961 1.981 0.005
0.009 0.008 0.008 0.005 0.228 0.223 0.220
23 11.135 0.322 0.248 1.950 1.974 1.964 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.230
24 11.192 0.369 0.235 1.970 1.979 1.973 1.978 1.962 0.008
0.007 0.009 0.005 0.008 0.235 0.234 0.220
37 11.210 0.405 0.202 1.976 1.979 1.974 1.977 1.975 0.005
0.005 0.008 0.006 0.006 0.228 0.227 0.237
38 11.196 0.386 0.211 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.228
39 11.168 0.280 0.282 1.978 1.977 1.970 1.977 1.972 0.004
0.004 0.006 0.006 0.006 0.228 0.240 0.238
40 11.197 0.392 0.207 1.975 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.234 0.225 0.228
41 11.201 0.393 0.208 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.224 0.234
42 11.196 0.383 0.212 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.224 0.230
43 11.186 0.374 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.219 0.406 0.205 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.227 0.234
45 11.194 0.378 0.215 1.973 1.979 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.236
46 11.180 0.352 0.233 1.974 1.977 1.973 1.977 1.975 0.006
0.006 0.007 0.006 0.005 0.231 0.228 0.230
47 11.204 0.395 0.207 1.972 1.979 1.975 1.979 1.977 0.006
0.006 0.008 0.005 0.006 0.228 0.224 0.238
48 11.197 0.274 0.300 1.976 1.976 1.966 1.975 1.977 0.006
0.006 0.006 0.005 0.005 0.240 0.252 0.233
61 11.167 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.176 0.326 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.232
63 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.177 0.331 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.332 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.136 0.306 0.246 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.217 0.229
67 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.230
68 11.179 0.345 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.177 0.340 0.233 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.232
71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.956 0.536 0.033 0.205 0.224 0.209 0.099 0.077 0.101
0.110 0.083 0.071 0.093 0.116
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1385 MB
siesta: ==============================
Begin CG move = 49
==============================
outcoor: Atomic coordinates (fractional):
0.47942966 0.41916818 0.37852447 1 1 O
0.48029486 0.91911821 0.37520693 1 2 O
0.98641456 0.16873723 0.37563847 1 3 O
1.01645004 0.65990809 0.38039891 1 4 O
0.65039157 0.16990462 0.37595976 1 5 O
0.65275995 0.67459393 0.38039579 1 6 O
0.81618018 0.42252110 0.37967828 1 7 O
0.81961119 0.92019740 0.37594008 1 8 O
0.14816080 0.44402726 0.37856214 1 9 O
0.15272837 0.91682239 0.38012762 1 10 O
0.31592261 0.17118543 0.37687788 1 11 O
0.31529211 0.66192377 0.38485218 1 12 O
0.64925669 0.33900074 0.36841388 2 13 Zn
0.65045314 0.83863439 0.36730442 2 14 Zn
0.98092461 0.33657841 0.36964739 2 15 Zn
0.98843547 0.84008732 0.36777629 2 16 Zn
0.31660776 0.33735971 0.36629808 2 17 Zn
0.31469813 0.82950049 0.36948996 2 18 Zn
0.48316292 0.08710468 0.36637316 2 19 Zn
0.48882275 0.58704263 0.36961457 2 20 Zn
0.15235025 0.08042634 0.36727968 2 21 Zn
0.07042652 0.57213788 0.34614205 2 22 Zn
0.81755037 0.08789225 0.36587465 2 23 Zn
0.81262324 0.58810556 0.37012632 2 24 Zn
0.65191846 0.33059106 0.32458490 1 25 O
0.65251568 0.82934911 0.32350786 1 26 O
0.98709029 0.34315955 0.32601718 1 27 O
0.98627928 0.82781536 0.32489149 1 28 O
0.31611526 0.33221557 0.32384478 1 29 O
0.31543179 0.82795449 0.32567069 1 30 O
0.48382144 0.08149850 0.32242232 1 31 O
0.48661159 0.58310283 0.32569383 1 32 O
0.14939902 0.08256165 0.32304908 1 33 O
0.15344846 0.58256313 0.31125714 1 34 O
0.82114748 0.08492065 0.32226581 1 35 O
0.82493155 0.58236684 0.32614662 1 36 O
0.81598070 0.41364990 0.30988572 2 37 Zn
0.81857194 0.91468411 0.31032149 2 38 Zn
0.15295526 0.40298233 0.30725147 2 39 Zn
0.15172284 0.91342449 0.30966499 2 40 Zn
0.48513522 0.41437848 0.31101395 2 41 Zn
0.48317852 0.91239226 0.31083535 2 42 Zn
0.65110107 0.16404899 0.30917863 2 43 Zn
0.65202603 0.66261786 0.30958127 2 44 Zn
0.31741449 0.16423291 0.30910643 2 45 Zn
0.33313108 0.67066597 0.30766240 2 46 Zn
0.98540470 0.17151774 0.30984512 2 47 Zn
0.96953376 0.67344274 0.30572202 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16981416 0.58665184 0.39369649 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 50
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.4449 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.4516 -117980.5007 -117980.5829 0.0446 -4.9588
Dipole moment in unit cell = 0.0000 -0.0000 3.3800 D
Electric field for dipole correction = -0.000000 0.000000 -0.000934 Ry/Bohr/e
siesta: 2 -117991.9865 -117979.9517 -117980.0277 0.9174 -3.9463
Dipole moment in unit cell = -0.0000 0.0000 -7.0497 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 3 -117980.4242 -117980.4990 -117980.5606 0.0421 -5.0036
Dipole moment in unit cell = -0.0000 0.0000 -6.7996 D
Electric field for dipole correction = 0.000000 -0.000000 0.001879 Ry/Bohr/e
siesta: 4 -117980.4203 -117980.4963 -117980.5746 0.0401 -5.0252
Dipole moment in unit cell = -0.0000 0.0000 -6.8528 D
Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e
siesta: 5 -117980.4195 -117980.4963 -117980.5800 0.0402 -5.0208
Dipole moment in unit cell = -0.0000 0.0000 -6.8385 D
Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e
siesta: 6 -117980.4182 -117980.4560 -117980.5384 0.0354 -4.9980
Dipole moment in unit cell = -0.0000 0.0000 -6.7150 D
Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e
siesta: 7 -117980.4181 -117980.4397 -117980.5215 0.0327 -5.0017
Dipole moment in unit cell = -0.0000 0.0000 -6.7057 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 8 -117980.4207 -117980.4153 -117980.4992 0.0112 -4.9958
Dipole moment in unit cell = -0.0000 0.0000 -6.6891 D
Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e
siesta: 9 -117980.4200 -117980.4143 -117980.4966 0.0093 -4.9990
Dipole moment in unit cell = -0.0000 0.0000 -6.7096 D
Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e
siesta: 10 -117980.4196 -117980.4105 -117980.4927 0.0061 -5.0010
Dipole moment in unit cell = -0.0000 0.0000 -6.7048 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 11 -117980.4187 -117980.4076 -117980.4887 0.0108 -5.0061
Dipole moment in unit cell = -0.0000 0.0000 -6.7336 D
Electric field for dipole correction = 0.000000 -0.000000 0.001861 Ry/Bohr/e
siesta: 12 -117980.4180 -117980.4072 -117980.4884 0.0054 -5.0055
Dipole moment in unit cell = -0.0000 0.0000 -6.7632 D
Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e
siesta: 13 -117980.4176 -117980.4070 -117980.4882 0.0042 -5.0046
Dipole moment in unit cell = -0.0000 0.0000 -6.7819 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 14 -117980.4171 -117980.4075 -117980.4886 0.0026 -5.0062
Dipole moment in unit cell = -0.0000 0.0000 -6.7793 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 15 -117980.4168 -117980.4078 -117980.4890 0.0023 -5.0074
Dipole moment in unit cell = -0.0000 0.0000 -6.7834 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 16 -117980.4167 -117980.4091 -117980.4905 0.0030 -5.0093
Dipole moment in unit cell = -0.0000 0.0000 -6.7823 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 17 -117980.4163 -117980.4097 -117980.4911 0.0012 -5.0102
Dipole moment in unit cell = -0.0000 0.0000 -6.7865 D
Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e
siesta: 18 -117980.4164 -117980.4107 -117980.4923 0.0008 -5.0107
Dipole moment in unit cell = -0.0000 0.0000 -6.7877 D
Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e
siesta: 19 -117980.4164 -117980.4112 -117980.4927 0.0012 -5.0108
Dipole moment in unit cell = -0.0000 0.0000 -6.7884 D
Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e
siesta: 20 -117980.4164 -117980.4123 -117980.4938 0.0011 -5.0105
Dipole moment in unit cell = -0.0000 0.0000 -6.7863 D
Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e
siesta: 21 -117980.4164 -117980.4124 -117980.4939 0.0007 -5.0103
Dipole moment in unit cell = -0.0000 0.0000 -6.7857 D
Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e
siesta: 22 -117980.4164 -117980.4133 -117980.4949 0.0007 -5.0100
Dipole moment in unit cell = -0.0000 0.0000 -6.7845 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 23 -117980.4165 -117980.4133 -117980.4949 0.0007 -5.0101
Dipole moment in unit cell = -0.0000 0.0000 -6.7813 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 24 -117980.4165 -117980.4138 -117980.4954 0.0007 -5.0100
Dipole moment in unit cell = -0.0000 0.0000 -6.7797 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 25 -117980.4164 -117980.4149 -117980.4965 0.0003 -5.0099
Dipole moment in unit cell = -0.0000 0.0000 -6.7792 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: E_KS(eV) = -117980.4150
siesta: Atomic forces (eV/Ang):
1 0.065802 0.153964 -0.094421
2 0.195943 0.055068 0.040659
3 0.078003 0.116268 0.102415
4 -0.128669 -0.085248 0.160658
5 0.043450 -0.059361 -0.010398
6 -0.168297 0.056471 -0.074750
7 0.219008 -0.084288 0.008666
8 -0.059958 -0.050584 -0.022536
9 0.200861 0.148203 -0.040058
10 0.018718 0.059101 -0.046585
11 -0.087698 0.071929 -0.175367
12 0.205387 0.186583 0.218861
13 0.141683 -0.105812 0.018154
14 0.079597 -0.169860 0.091066
15 -0.133259 0.031598 0.143354
16 -0.092731 -0.212350 0.054346
17 0.117540 -0.016257 0.142963
18 0.071066 0.029653 -0.020413
19 -0.064004 0.113009 -0.022866
20 0.123505 0.022436 0.055197
21 -0.013079 -0.199221 0.122847
22 -0.271642 -0.924251 0.671630
23 0.024133 -0.116651 0.003106
24 -0.229520 -0.101540 0.159839
25 -0.022326 0.086527 -0.237971
26 -0.002925 -0.057979 -0.005236
27 -0.046147 -0.172303 -0.157174
28 -0.021774 0.049024 -0.089533
29 0.117188 -0.125454 0.004541
30 0.009230 0.056530 -0.102803
31 0.032929 0.012324 0.077783
32 -0.047585 -0.014459 -0.150326
33 0.129163 -0.136000 0.020567
34 -0.104629 0.147379 0.435156
35 -0.182938 -0.145755 -0.000411
36 0.287052 -0.004898 -0.141568
37 0.080244 -0.069115 0.022088
38 -0.015197 0.024378 -0.029977
39 -0.014626 0.002517 0.130879
40 0.020792 -0.024671 0.076070
41 0.013208 -0.021472 -0.144206
42 0.031810 0.014564 0.016726
43 -0.025536 0.050057 -0.068442
44 -0.012300 0.017370 -0.017098
45 -0.007839 -0.141835 -0.007697
46 -0.198824 -0.034167 0.040683
47 0.027126 0.129235 -0.124514
48 -0.077076 0.280934 -0.338596
49 0.040847 0.105063 0.632639
50 0.089572 -0.127222 0.529765
51 -0.050701 -0.310590 -0.804100
52 -0.019274 -0.102476 0.463865
53 0.002422 0.063613 0.739989
54 -0.062990 -0.114228 0.613745
55 0.013843 0.055896 0.494540
56 0.103594 -0.119627 0.867221
57 0.038219 0.187205 0.654670
58 -0.293565 0.162876 -0.821798
59 -0.052437 0.059202 0.533310
60 0.256845 0.153260 0.018896
61 -0.031108 0.040604 0.167472
62 -0.127768 -0.045397 -0.158954
63 0.031481 0.007103 0.151347
64 -0.012629 -0.060004 -0.027395
65 0.010238 0.072187 0.115487
66 0.138158 -0.021850 0.344342
67 0.090622 -0.070921 -0.122347
68 0.084078 0.026124 -0.124089
69 0.007983 -0.120306 -0.189853
70 -0.041593 0.167554 -0.210563
71 -0.094251 -0.106023 -0.040869
72 -0.035027 0.088177 0.004675
73 0.012171 -0.002069 -0.057130
74 0.016803 0.009533 0.010579
75 -0.002475 0.002679 -0.062442
76 0.009895 0.014188 -0.035006
77 -0.005006 -0.007941 -0.040590
78 -0.021554 0.018965 0.039393
79 -0.003568 0.015796 -0.013453
80 -0.019632 -0.007180 -0.007063
81 -0.010265 0.026021 0.000777
82 0.011596 -0.023120 0.027914
83 0.016940 0.017885 0.001167
84 0.009856 -0.020682 0.010068
85 -0.003053 0.031036 0.102752
86 -0.005713 0.045922 0.054940
87 0.005499 0.039759 0.110431
88 0.018406 0.047426 0.092659
89 -0.004679 0.027659 0.115662
90 -0.015881 0.041228 0.089669
91 0.007397 -0.041179 -0.103483
92 0.010722 -0.010381 -0.110274
93 -0.004826 -0.034397 -0.113036
94 -0.008002 -0.006722 -0.101625
95 -0.003505 -0.023991 -0.098102
96 -0.003373 -0.003435 -0.091334
97 -0.002157 0.022571 0.149896
98 -0.003414 0.018292 0.159090
99 0.000912 0.024588 0.153273
100 0.001351 0.020085 0.164728
101 0.001674 0.022763 0.149709
102 0.003694 0.019740 0.157514
103 0.003902 -0.013425 0.015691
104 0.004138 -0.021088 0.014615
105 -0.001321 -0.015328 0.010123
106 -0.000618 -0.020550 0.009203
107 -0.002133 -0.011128 0.018277
108 -0.002396 -0.019079 0.015023
109 0.000212 -0.170359 -0.166371
110 0.001329 -0.171228 -0.170047
111 0.001256 -0.169115 -0.167890
112 0.001900 -0.169040 -0.174156
113 -0.002506 -0.168074 -0.167881
114 -0.004161 -0.170786 -0.173097
115 -0.001494 0.066927 -0.203259
116 -0.001161 0.073437 -0.204988
117 -0.002000 0.067302 -0.200878
118 -0.002209 0.069981 -0.203348
119 0.003173 0.064642 -0.202501
120 0.001536 0.072302 -0.202015
121 -0.000264 0.067447 -0.342763
122 -0.000512 0.066399 -0.339005
123 0.000570 0.068551 -0.336739
124 0.001179 0.067215 -0.335354
125 -0.000389 0.067479 -0.349996
126 -0.000435 0.064650 -0.349787
127 -0.000028 -0.030043 -0.205482
128 -0.000090 -0.030680 -0.207700
129 0.000075 -0.030774 -0.210398
130 0.000156 -0.031034 -0.209942
131 -0.000030 -0.028676 -0.197134
132 -0.000140 -0.028992 -0.196104
133 -0.329101 0.019717 -0.789902
----------------------------------------
Tot 0.069666 -1.346502 -0.939817
----------------------------------------
Max 0.924251
Res 0.171104 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.924251 constrained
Stress-tensor-Voigt (kbar): -18.15 -17.23 -8.62 -0.00 -0.25 0.21
(Free)E + p*V (eV/cell) -117931.9720
Target enthalpy (eV/cell) -117980.4966
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.758 1.852 -0.029 1.629 1.909 1.667 -0.077 -0.143 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.745 1.846 -0.027 1.639 1.896 1.653 -0.077 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.747 1.845 -0.026 1.660 1.911 1.619 -0.074 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.748 1.836 -0.030 1.755 1.675 1.753 -0.096 -0.076 -0.099
0.008 0.006 0.004 0.007 0.006
5 6.729 1.850 -0.026 1.636 1.900 1.623 -0.075 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.756 1.854 -0.030 1.621 1.909 1.664 -0.076 -0.139 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.761 1.846 -0.027 1.628 1.925 1.660 -0.073 -0.146 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.747 1.848 -0.027 1.644 1.908 1.635 -0.078 -0.138 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.754 1.819 -0.022 1.734 1.714 1.754 -0.100 -0.085 -0.088
0.004 0.007 0.003 0.004 0.009
10 6.763 1.856 -0.031 1.674 1.905 1.626 -0.080 -0.142 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.732 1.853 -0.027 1.649 1.894 1.621 -0.074 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.774 1.801 -0.014 1.731 1.733 1.759 -0.085 -0.078 -0.098
0.008 0.004 0.003 0.005 0.005
25 6.792 1.860 -0.041 1.749 1.747 1.745 -0.099 -0.106 -0.096
0.006 0.008 0.005 0.007 0.006
26 6.794 1.859 -0.041 1.743 1.761 1.743 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.789 1.865 -0.042 1.759 1.739 1.739 -0.105 -0.104 -0.095
0.007 0.007 0.006 0.007 0.006
28 6.795 1.861 -0.042 1.744 1.742 1.762 -0.098 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
29 6.812 1.860 -0.044 1.773 1.753 1.747 -0.105 -0.107 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.787 1.861 -0.040 1.749 1.735 1.748 -0.097 -0.103 -0.099
0.006 0.007 0.006 0.008 0.006
31 6.801 1.860 -0.042 1.753 1.759 1.745 -0.100 -0.109 -0.098
0.007 0.008 0.005 0.007 0.006
32 6.787 1.861 -0.040 1.745 1.738 1.749 -0.098 -0.103 -0.096
0.006 0.008 0.006 0.007 0.006
33 6.787 1.859 -0.039 1.742 1.753 1.741 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.797 1.888 -0.055 1.783 1.706 1.740 -0.110 -0.085 -0.106
0.008 0.009 0.007 0.008 0.007
35 6.804 1.860 -0.042 1.749 1.765 1.748 -0.100 -0.110 -0.099
0.006 0.008 0.005 0.008 0.007
36 6.776 1.873 -0.045 1.766 1.728 1.720 -0.101 -0.102 -0.099
0.006 0.007 0.006 0.007 0.007
49 6.815 1.855 -0.041 1.764 1.747 1.767 -0.103 -0.103 -0.104
0.007 0.007 0.006 0.008 0.007
50 6.814 1.855 -0.041 1.766 1.752 1.759 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.837 1.858 -0.046 1.781 1.759 1.770 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.770 1.748 1.762 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.808 1.854 -0.040 1.758 1.752 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.809 1.855 -0.040 1.762 1.751 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.813 1.856 -0.041 1.758 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.760 1.750 1.757 -0.101 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.856 -0.040 1.755 1.754 1.760 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.842 1.858 -0.048 1.778 1.758 1.783 -0.110 -0.103 -0.110
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.759 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.825 1.857 -0.044 1.764 1.762 1.769 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.334 0.240 1.961 1.977 1.965 1.976 1.950 0.010
0.008 0.010 0.008 0.010 0.230 0.232 0.232
14 11.141 0.329 0.245 1.960 1.974 1.964 1.975 1.948 0.010
0.008 0.011 0.009 0.011 0.227 0.236 0.233
15 11.164 0.354 0.232 1.965 1.977 1.970 1.982 1.963 0.009
0.007 0.009 0.005 0.008 0.239 0.231 0.214
16 11.156 0.347 0.237 1.961 1.980 1.970 1.972 1.967 0.008
0.006 0.009 0.009 0.009 0.208 0.233 0.240
17 11.150 0.341 0.236 1.966 1.973 1.969 1.979 1.964 0.009
0.009 0.009 0.007 0.008 0.233 0.233 0.215
18 11.135 0.333 0.236 1.956 1.977 1.968 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.213 0.233 0.231
19 11.134 0.326 0.246 1.950 1.974 1.963 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
20 11.149 0.341 0.235 1.970 1.977 1.971 1.977 1.958 0.008
0.007 0.009 0.008 0.009 0.224 0.234 0.220
21 11.147 0.337 0.241 1.943 1.974 1.964 1.976 1.966 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.227
22 11.215 0.254 0.383 1.980 1.975 1.960 1.961 1.980 0.005
0.009 0.008 0.008 0.006 0.232 0.228 0.227
23 11.134 0.320 0.249 1.950 1.974 1.964 1.972 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.230
24 11.193 0.365 0.239 1.970 1.979 1.973 1.978 1.962 0.007
0.007 0.009 0.005 0.008 0.236 0.234 0.222
37 11.211 0.407 0.202 1.976 1.979 1.974 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.227 0.227 0.237
38 11.194 0.381 0.213 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.228
39 11.166 0.277 0.283 1.978 1.977 1.970 1.977 1.972 0.004
0.004 0.006 0.006 0.006 0.229 0.240 0.238
40 11.197 0.391 0.208 1.975 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.234 0.225 0.228
41 11.201 0.394 0.207 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.234
42 11.197 0.384 0.212 1.975 1.979 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.235 0.224 0.230
43 11.186 0.373 0.217 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.219 0.406 0.204 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.228 0.233
45 11.190 0.373 0.217 1.973 1.979 1.973 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.236
46 11.182 0.357 0.229 1.974 1.977 1.973 1.977 1.975 0.006
0.006 0.007 0.006 0.005 0.231 0.228 0.230
47 11.204 0.394 0.208 1.972 1.979 1.975 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.227 0.224 0.238
48 11.199 0.268 0.306 1.976 1.975 1.965 1.975 1.977 0.006
0.006 0.006 0.005 0.005 0.241 0.253 0.234
61 11.168 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.176 0.326 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.234 0.232
63 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.177 0.331 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.331 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.136 0.306 0.245 1.976 1.979 1.975 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.216 0.228
67 11.176 0.341 0.233 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.230
68 11.180 0.345 0.230 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
70 11.177 0.339 0.234 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.232
71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.956 0.535 0.033 0.202 0.229 0.207 0.100 0.072 0.102
0.112 0.084 0.069 0.095 0.118
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1388 MB
siesta: ==============================
Begin CG move = 50
==============================
outcoor: Atomic coordinates (fractional):
0.47882350 0.41861264 0.37837825 1 1 O
0.48021194 0.91947330 0.37498829 1 2 O
0.98630603 0.16820901 0.37550223 1 3 O
1.01586815 0.66048207 0.38023159 1 4 O
0.65020361 0.16972684 0.37599768 1 5 O
0.65269998 0.67462729 0.38037331 1 6 O
0.81563223 0.42291089 0.37986869 1 7 O
0.81951261 0.91993504 0.37584504 1 8 O
0.14752868 0.44376979 0.37800117 1 9 O
0.15179841 0.91695154 0.38001090 1 10 O
0.31561807 0.17124029 0.37687922 1 11 O
0.31755165 0.66266832 0.38499519 1 12 O
0.64887744 0.33894920 0.36848023 2 13 Zn
0.65037824 0.83872706 0.36729374 2 14 Zn
0.98044800 0.33664134 0.36967414 2 15 Zn
0.98773716 0.84025840 0.36745442 2 16 Zn
0.31629950 0.33711153 0.36583926 2 17 Zn
0.31428304 0.82941255 0.36947556 2 18 Zn
0.48285466 0.08724512 0.36631287 2 19 Zn
0.48822312 0.58699807 0.36967696 2 20 Zn
0.15239462 0.08047554 0.36719347 2 21 Zn
0.06017043 0.57042016 0.34529072 2 22 Zn
0.81759078 0.08787384 0.36576319 2 23 Zn
0.81152441 0.58844979 0.37025493 2 24 Zn
0.65189730 0.33037495 0.32472890 1 25 O
0.65299109 0.82959301 0.32346875 1 26 O
0.98724434 0.34422143 0.32612155 1 27 O
0.98576784 0.82792611 0.32474156 1 28 O
0.31596361 0.33173953 0.32354355 1 29 O
0.31519671 0.82841536 0.32567336 1 30 O
0.48397481 0.08164678 0.32240815 1 31 O
0.48707161 0.58328129 0.32572946 1 32 O
0.14928022 0.08303049 0.32302493 1 33 O
0.15324545 0.58248836 0.31124564 1 34 O
0.82133467 0.08520126 0.32228211 1 35 O
0.82586434 0.58227815 0.32622024 1 36 O
0.81582622 0.41325188 0.30972821 2 37 Zn
0.81844626 0.91507878 0.31023279 2 38 Zn
0.15304229 0.40330141 0.30721108 2 39 Zn
0.15182116 0.91370579 0.30964584 2 40 Zn
0.48535458 0.41434673 0.31095836 2 41 Zn
0.48308088 0.91236478 0.31102565 2 42 Zn
0.65116183 0.16392980 0.30925250 2 43 Zn
0.65201373 0.66269876 0.30956727 2 44 Zn
0.31736881 0.16364324 0.30904239 2 45 Zn
0.33325315 0.67063988 0.30780285 2 46 Zn
0.98549098 0.17101689 0.30986755 2 47 Zn
0.96907931 0.67408515 0.30545391 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17153985 0.58682697 0.39296188 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 51
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.5108 D
Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.4618 -117980.5244 -117980.6060 0.0463 -4.9827
Dipole moment in unit cell = 0.0000 -0.0000 2.3931 D
Electric field for dipole correction = -0.000000 0.000000 -0.000661 Ry/Bohr/e
siesta: 2 -117990.3005 -117980.0417 -117980.1174 0.8967 -4.0833
Dipole moment in unit cell = -0.0000 0.0000 -7.1727 D
Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e
siesta: 3 -117980.4391 -117980.5221 -117980.5855 0.0438 -5.0214
Dipole moment in unit cell = -0.0000 0.0000 -6.9285 D
Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e
siesta: 4 -117980.4348 -117980.5186 -117980.5965 0.0415 -5.0429
Dipole moment in unit cell = -0.0000 0.0000 -6.9758 D
Electric field for dipole correction = 0.000000 -0.000000 0.001928 Ry/Bohr/e
siesta: 5 -117980.4343 -117980.5187 -117980.6019 0.0416 -5.0390
Dipole moment in unit cell = -0.0000 0.0000 -7.0116 D
Electric field for dipole correction = 0.000000 -0.000000 0.001938 Ry/Bohr/e
siesta: 6 -117980.4326 -117980.4748 -117980.5568 0.0299 -5.0127
Dipole moment in unit cell = -0.0000 0.0000 -6.9248 D
Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e
siesta: 7 -117980.4327 -117980.4580 -117980.5390 0.0288 -5.0142
Dipole moment in unit cell = -0.0000 0.0000 -6.9091 D
Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e
siesta: 8 -117980.4348 -117980.4314 -117980.5139 0.0106 -5.0107
Dipole moment in unit cell = -0.0000 0.0000 -6.8941 D
Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e
siesta: 9 -117980.4344 -117980.4298 -117980.5108 0.0099 -5.0135
Dipole moment in unit cell = -0.0000 0.0000 -6.8776 D
Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e
siesta: 10 -117980.4336 -117980.4245 -117980.5054 0.0080 -5.0210
Dipole moment in unit cell = -0.0000 0.0000 -6.8656 D
Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e
siesta: 11 -117980.4329 -117980.4225 -117980.5028 0.0076 -5.0247
Dipole moment in unit cell = -0.0000 0.0000 -6.8924 D
Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e
siesta: 12 -117980.4320 -117980.4217 -117980.5023 0.0051 -5.0244
Dipole moment in unit cell = -0.0000 0.0000 -6.9114 D
Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e
siesta: 13 -117980.4318 -117980.4216 -117980.5024 0.0040 -5.0244
Dipole moment in unit cell = -0.0000 0.0000 -6.9276 D
Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e
siesta: 14 -117980.4313 -117980.4221 -117980.5026 0.0031 -5.0244
Dipole moment in unit cell = -0.0000 0.0000 -6.9272 D
Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e
siesta: 15 -117980.4311 -117980.4229 -117980.5036 0.0025 -5.0261
Dipole moment in unit cell = -0.0000 0.0000 -6.9334 D
Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e
siesta: 16 -117980.4310 -117980.4238 -117980.5046 0.0019 -5.0270
Dipole moment in unit cell = -0.0000 0.0000 -6.9407 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 17 -117980.4308 -117980.4253 -117980.5062 0.0010 -5.0272
Dipole moment in unit cell = -0.0000 0.0000 -6.9394 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 18 -117980.4307 -117980.4257 -117980.5065 0.0007 -5.0277
Dipole moment in unit cell = -0.0000 0.0000 -6.9405 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 19 -117980.4308 -117980.4254 -117980.5063 0.0008 -5.0274
Dipole moment in unit cell = -0.0000 0.0000 -6.9368 D
Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e
siesta: 20 -117980.4308 -117980.4257 -117980.5065 0.0007 -5.0280
Dipole moment in unit cell = -0.0000 0.0000 -6.9305 D
Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e
siesta: 21 -117980.4308 -117980.4274 -117980.5084 0.0006 -5.0282
Dipole moment in unit cell = -0.0000 0.0000 -6.9291 D
Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e
siesta: 22 -117980.4308 -117980.4277 -117980.5087 0.0006 -5.0283
Dipole moment in unit cell = -0.0000 0.0000 -6.9292 D
Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e
siesta: 23 -117980.4309 -117980.4280 -117980.5090 0.0005 -5.0283
Dipole moment in unit cell = -0.0000 0.0000 -6.9296 D
Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e
siesta: 24 -117980.4308 -117980.4282 -117980.5092 0.0004 -5.0283
Dipole moment in unit cell = -0.0000 0.0000 -6.9292 D
Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e
siesta: E_KS(eV) = -117980.4284
siesta: Atomic forces (eV/Ang):
1 0.039264 0.205064 -0.082218
2 0.155206 -0.009083 0.003637
3 0.064880 0.234009 0.109995
4 0.067177 -0.209677 0.100177
5 0.071994 -0.061852 -0.029497
6 -0.303368 0.121204 -0.056356
7 0.238070 -0.127338 -0.028632
8 -0.102568 0.030836 -0.004713
9 0.254729 0.262074 0.068483
10 0.092545 0.027633 -0.061003
11 -0.064781 0.085655 -0.194740
12 0.107753 0.193586 0.259692
13 0.201063 -0.115612 0.053833
14 0.060002 -0.193319 0.099038
15 -0.175359 -0.032765 0.186682
16 -0.060528 -0.275923 0.204304
17 0.084883 0.031337 0.217971
18 0.053461 0.123761 -0.003275
19 -0.039803 0.136944 -0.018834
20 0.192582 -0.021139 0.009751
21 -0.015332 -0.219464 0.161677
22 -0.147109 -0.965628 0.814802
23 -0.039116 -0.145155 0.079701
24 -0.245187 -0.211111 0.230308
25 -0.001174 0.125401 -0.289019
26 -0.036739 -0.108365 -0.002989
27 -0.094097 -0.192959 -0.204037
28 0.015300 0.072147 -0.132467
29 0.187179 -0.127738 0.024648
30 0.010528 0.007214 -0.102489
31 0.016363 -0.001398 0.081143
32 -0.044762 -0.045772 -0.159426
33 0.152507 -0.189662 0.025054
34 -0.097336 0.213649 0.454044
35 -0.205558 -0.165551 -0.015649
36 0.296260 -0.045070 -0.151948
37 0.057045 -0.082490 0.075104
38 0.001330 0.044413 -0.062651
39 -0.006089 -0.028292 0.158115
40 -0.011098 -0.056836 0.082461
41 -0.015215 -0.021074 -0.104862
42 0.060295 0.026874 -0.069646
43 -0.036744 0.079564 -0.126970
44 -0.015971 0.046756 -0.012790
45 0.016412 -0.094174 -0.029325
46 -0.273884 -0.051547 0.017975
47 0.016969 0.307571 -0.148499
48 -0.080534 0.424988 -0.350137
49 0.035849 0.112561 0.616125
50 0.094104 -0.125820 0.508768
51 -0.061710 -0.316799 -0.858000
52 -0.027919 -0.098748 0.461695
53 0.017796 0.066758 0.734837
54 -0.060301 -0.114015 0.640781
55 0.021624 0.062577 0.511577
56 0.123029 -0.129798 0.883208
57 0.033510 0.190325 0.667562
58 -0.302500 0.161776 -0.979697
59 -0.054135 0.049468 0.511447
60 0.265831 0.154482 0.056107
61 -0.036119 0.045829 0.160030
62 -0.137321 -0.043642 -0.183626
63 0.031998 -0.002290 0.154790
64 -0.031408 -0.054360 -0.027787
65 0.014846 0.074739 0.107861
66 0.163341 -0.029053 0.361159
67 0.083161 -0.072996 -0.116500
68 0.096787 0.020047 -0.116177
69 0.029308 -0.126688 -0.197437
70 -0.036360 0.184537 -0.225107
71 -0.107924 -0.119588 -0.053313
72 -0.051727 0.100609 0.005505
73 0.013237 -0.002359 -0.056105
74 0.018038 0.008365 0.020019
75 -0.001654 0.004283 -0.065727
76 0.013249 0.013112 -0.034687
77 -0.006878 -0.007981 -0.040350
78 -0.026158 0.020092 0.040358
79 -0.002570 0.016328 -0.013564
80 -0.021770 -0.006612 -0.011218
81 -0.013760 0.027378 0.004146
82 0.010580 -0.025250 0.033266
83 0.019539 0.020118 0.005073
84 0.013035 -0.023009 0.010902
85 -0.002449 0.029737 0.101982
86 -0.003082 0.046365 0.050353
87 0.006497 0.038762 0.110947
88 0.018808 0.049334 0.094885
89 -0.006249 0.025703 0.115996
90 -0.018888 0.042979 0.087226
91 0.008762 -0.041116 -0.103309
92 0.013712 -0.010137 -0.110509
93 -0.004857 -0.036305 -0.116639
94 -0.009349 -0.005954 -0.102710
95 -0.004835 -0.023652 -0.098903
96 -0.005045 -0.002806 -0.089328
97 -0.002371 0.022727 0.149333
98 -0.003500 0.017802 0.158683
99 0.000757 0.024888 0.153389
100 0.000735 0.019961 0.165699
101 0.002103 0.023142 0.149601
102 0.004384 0.019363 0.158111
103 0.003957 -0.013107 0.016590
104 0.004386 -0.021263 0.014879
105 -0.001000 -0.015363 0.010193
106 -0.000220 -0.020694 0.008549
107 -0.002500 -0.011125 0.018589
108 -0.002973 -0.019187 0.014760
109 0.000018 -0.170501 -0.166085
110 0.000982 -0.171153 -0.170106
111 0.001544 -0.169141 -0.167807
112 0.002381 -0.168923 -0.174279
113 -0.002613 -0.167979 -0.167851
114 -0.004309 -0.170591 -0.173782
115 -0.001259 0.066635 -0.203508
116 -0.000928 0.073750 -0.205312
117 -0.002346 0.066988 -0.201073
118 -0.002572 0.070254 -0.203409
119 0.003279 0.064354 -0.202440
120 0.001663 0.072449 -0.201656
121 -0.000188 0.067542 -0.342862
122 -0.000420 0.066321 -0.339034
123 0.000616 0.068658 -0.336739
124 0.001211 0.067127 -0.335284
125 -0.000472 0.067584 -0.350074
126 -0.000564 0.064561 -0.349775
127 -0.000025 -0.030042 -0.205485
128 -0.000076 -0.030699 -0.207694
129 0.000079 -0.030747 -0.210398
130 0.000159 -0.031028 -0.209933
131 -0.000038 -0.028661 -0.197140
132 -0.000158 -0.029004 -0.196091
133 -0.654307 -0.048493 -1.037138
----------------------------------------
Tot -0.141468 -1.254618 -1.004245
----------------------------------------
Max 1.037138
Res 0.188235 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.037138 constrained
Stress-tensor-Voigt (kbar): -18.33 -17.20 -8.85 0.02 -0.12 0.34
(Free)E + p*V (eV/cell) -117931.5659
Target enthalpy (eV/cell) -117980.5093
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.852 -0.029 1.629 1.907 1.668 -0.077 -0.142 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.745 1.846 -0.027 1.638 1.896 1.654 -0.077 -0.135 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.747 1.845 -0.026 1.661 1.910 1.618 -0.075 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.741 1.833 -0.027 1.749 1.679 1.745 -0.094 -0.077 -0.096
0.007 0.006 0.004 0.006 0.005
5 6.727 1.850 -0.025 1.635 1.900 1.622 -0.075 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.758 1.853 -0.030 1.621 1.909 1.665 -0.076 -0.139 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.759 1.847 -0.027 1.626 1.923 1.659 -0.073 -0.146 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.747 1.848 -0.027 1.644 1.908 1.635 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.753 1.818 -0.021 1.731 1.721 1.748 -0.098 -0.085 -0.088
0.004 0.007 0.003 0.004 0.008
10 6.761 1.856 -0.031 1.673 1.903 1.625 -0.080 -0.142 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.730 1.854 -0.027 1.648 1.893 1.620 -0.074 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.782 1.802 -0.015 1.731 1.742 1.761 -0.086 -0.079 -0.098
0.008 0.004 0.003 0.005 0.005
25 6.791 1.860 -0.041 1.749 1.746 1.745 -0.099 -0.106 -0.096
0.006 0.008 0.005 0.007 0.006
26 6.794 1.859 -0.041 1.742 1.762 1.743 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.789 1.867 -0.043 1.758 1.739 1.740 -0.106 -0.104 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.797 1.861 -0.042 1.744 1.743 1.764 -0.098 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.815 1.860 -0.044 1.774 1.755 1.748 -0.106 -0.108 -0.099
0.007 0.008 0.006 0.008 0.006
30 6.788 1.861 -0.040 1.750 1.736 1.748 -0.097 -0.103 -0.099
0.006 0.007 0.006 0.008 0.006
31 6.803 1.860 -0.042 1.754 1.760 1.745 -0.100 -0.110 -0.098
0.007 0.008 0.005 0.007 0.006
32 6.786 1.861 -0.040 1.745 1.739 1.747 -0.098 -0.103 -0.096
0.006 0.008 0.006 0.007 0.006
33 6.790 1.859 -0.040 1.744 1.755 1.741 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.795 1.886 -0.055 1.778 1.719 1.731 -0.110 -0.088 -0.105
0.008 0.008 0.007 0.008 0.007
35 6.807 1.860 -0.043 1.750 1.767 1.748 -0.101 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.777 1.876 -0.046 1.772 1.730 1.715 -0.102 -0.103 -0.100
0.007 0.007 0.007 0.007 0.007
49 6.816 1.855 -0.042 1.765 1.746 1.768 -0.103 -0.103 -0.104
0.007 0.008 0.006 0.008 0.007
50 6.815 1.855 -0.041 1.766 1.752 1.759 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.837 1.858 -0.047 1.782 1.759 1.769 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.770 1.748 1.763 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.809 1.854 -0.040 1.758 1.752 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.808 1.855 -0.040 1.761 1.751 1.755 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.761 1.749 1.757 -0.101 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.856 -0.040 1.755 1.753 1.760 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.845 1.859 -0.048 1.780 1.757 1.784 -0.111 -0.103 -0.111
0.007 0.008 0.006 0.009 0.007
59 6.814 1.856 -0.041 1.759 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.824 1.857 -0.044 1.763 1.762 1.768 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.142 0.333 0.240 1.961 1.977 1.965 1.976 1.949 0.010
0.008 0.010 0.009 0.010 0.230 0.232 0.232
14 11.140 0.328 0.246 1.960 1.974 1.965 1.975 1.947 0.010
0.008 0.011 0.009 0.011 0.227 0.236 0.233
15 11.165 0.354 0.232 1.965 1.977 1.971 1.982 1.963 0.009
0.007 0.009 0.005 0.008 0.240 0.230 0.214
16 11.154 0.342 0.239 1.961 1.980 1.970 1.972 1.967 0.008
0.006 0.009 0.009 0.009 0.209 0.233 0.240
17 11.150 0.339 0.237 1.966 1.973 1.969 1.978 1.964 0.009
0.009 0.010 0.007 0.008 0.233 0.233 0.215
18 11.133 0.331 0.237 1.957 1.977 1.968 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.213 0.233 0.230
19 11.133 0.324 0.247 1.950 1.974 1.963 1.974 1.954 0.011
0.010 0.011 0.009 0.011 0.231 0.233 0.231
20 11.146 0.338 0.236 1.970 1.977 1.971 1.977 1.958 0.008
0.007 0.009 0.008 0.009 0.224 0.233 0.219
21 11.146 0.334 0.243 1.942 1.974 1.964 1.976 1.965 0.010
0.009 0.011 0.009 0.011 0.235 0.235 0.227
22 11.221 0.241 0.384 1.981 1.975 1.965 1.962 1.978 0.005
0.009 0.007 0.007 0.006 0.234 0.234 0.233
23 11.134 0.319 0.250 1.950 1.974 1.964 1.972 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
24 11.194 0.361 0.244 1.969 1.979 1.974 1.977 1.962 0.007
0.007 0.009 0.005 0.008 0.238 0.233 0.224
37 11.212 0.407 0.202 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.226 0.227 0.237
38 11.192 0.377 0.215 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.228
39 11.164 0.274 0.284 1.977 1.977 1.970 1.976 1.972 0.004
0.004 0.006 0.006 0.006 0.230 0.239 0.238
40 11.196 0.390 0.208 1.975 1.979 1.972 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.228
41 11.202 0.395 0.207 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.233
42 11.197 0.384 0.212 1.975 1.980 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.235 0.224 0.231
43 11.185 0.371 0.217 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.219 0.407 0.205 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.228 0.231
45 11.188 0.369 0.219 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.236
46 11.184 0.363 0.226 1.974 1.978 1.974 1.977 1.975 0.006
0.006 0.007 0.006 0.006 0.230 0.227 0.230
47 11.204 0.394 0.209 1.972 1.979 1.975 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.226 0.224 0.238
48 11.200 0.263 0.312 1.977 1.975 1.964 1.975 1.977 0.006
0.006 0.006 0.005 0.005 0.242 0.253 0.235
61 11.168 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.175 0.325 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.234 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.177 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.331 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.136 0.306 0.245 1.976 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.216 0.228
67 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.230
68 11.180 0.346 0.230 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
70 11.176 0.338 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.232
71 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.956 0.535 0.033 0.200 0.233 0.205 0.101 0.068 0.102
0.113 0.084 0.066 0.097 0.119
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1392 MB
siesta: ==============================
Begin CG move = 51
==============================
outcoor: Atomic coordinates (fractional):
0.47821734 0.41805711 0.37823203 1 1 O
0.48012901 0.91982838 0.37476966 1 2 O
0.98619751 0.16768079 0.37536600 1 3 O
1.01528627 0.66105605 0.38006426 1 4 O
0.65001565 0.16954906 0.37603560 1 5 O
0.65264000 0.67466066 0.38035083 1 6 O
0.81508429 0.42330067 0.38005909 1 7 O
0.81941404 0.91967268 0.37575000 1 8 O
0.14689657 0.44351233 0.37744021 1 9 O
0.15086845 0.91708070 0.37989418 1 10 O
0.31531353 0.17129514 0.37688056 1 11 O
0.31981119 0.66341288 0.38513821 1 12 O
0.64849820 0.33889766 0.36854658 2 13 Zn
0.65030334 0.83881973 0.36728306 2 14 Zn
0.97997138 0.33670426 0.36970088 2 15 Zn
0.98703885 0.84042947 0.36713255 2 16 Zn
0.31599123 0.33686334 0.36538043 2 17 Zn
0.31386796 0.82932461 0.36946116 2 18 Zn
0.48254640 0.08738557 0.36625258 2 19 Zn
0.48762349 0.58695351 0.36973934 2 20 Zn
0.15243900 0.08052473 0.36710727 2 21 Zn
0.04991433 0.56870244 0.34443938 2 22 Zn
0.81763119 0.08785543 0.36565173 2 23 Zn
0.81042558 0.58879402 0.37038355 2 24 Zn
0.65187615 0.33015884 0.32487290 1 25 O
0.65346650 0.82983691 0.32342963 1 26 O
0.98739839 0.34528331 0.32622592 1 27 O
0.98525639 0.82803686 0.32459162 1 28 O
0.31581196 0.33126349 0.32324232 1 29 O
0.31496163 0.82887623 0.32567604 1 30 O
0.48412819 0.08179507 0.32239397 1 31 O
0.48753162 0.58345974 0.32576509 1 32 O
0.14916142 0.08349933 0.32300079 1 33 O
0.15304243 0.58241358 0.31123414 1 34 O
0.82152186 0.08548188 0.32229841 1 35 O
0.82679713 0.58218947 0.32629386 1 36 O
0.81567174 0.41285385 0.30957070 2 37 Zn
0.81832057 0.91547344 0.31014409 2 38 Zn
0.15312931 0.40362049 0.30717070 2 39 Zn
0.15191948 0.91398710 0.30962670 2 40 Zn
0.48557394 0.41431497 0.31090278 2 41 Zn
0.48298325 0.91233729 0.31121595 2 42 Zn
0.65122260 0.16381060 0.30932638 2 43 Zn
0.65200144 0.66277967 0.30955327 2 44 Zn
0.31732312 0.16305358 0.30897835 2 45 Zn
0.33337522 0.67061379 0.30794331 2 46 Zn
0.98557726 0.17051604 0.30988998 2 47 Zn
0.96862485 0.67472755 0.30518580 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17326553 0.58700210 0.39222727 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 52
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.5765 D
Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.4221 -117980.5039 -117980.5848 0.0449 -5.0086
Dipole moment in unit cell = 0.0000 -0.0000 1.3400 D
Electric field for dipole correction = -0.000000 0.000000 -0.000370 Ry/Bohr/e
siesta: 2 -117988.4729 -117980.0777 -117980.1531 0.8333 -4.2250
Dipole moment in unit cell = -0.0000 0.0000 -7.2899 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 3 -117980.4036 -117980.5008 -117980.5711 0.0426 -5.0415
Dipole moment in unit cell = -0.0000 0.0000 -7.0696 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 4 -117980.3994 -117980.4967 -117980.5742 0.0403 -5.0609
Dipole moment in unit cell = -0.0000 0.0000 -7.1090 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 5 -117980.3990 -117980.4968 -117980.5791 0.0403 -5.0575
Dipole moment in unit cell = -0.0000 0.0000 -7.1689 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: 6 -117980.3966 -117980.4477 -117980.5290 0.0263 -5.0292
Dipole moment in unit cell = -0.0000 0.0000 -7.1207 D
Electric field for dipole correction = 0.000000 -0.000000 0.001968 Ry/Bohr/e
siesta: 7 -117980.3968 -117980.4334 -117980.5139 0.0237 -5.0290
Dipole moment in unit cell = -0.0000 0.0000 -7.1121 D
Electric field for dipole correction = 0.000000 -0.000000 0.001966 Ry/Bohr/e
siesta: 8 -117980.3992 -117980.4015 -117980.4827 0.0116 -5.0242
Dipole moment in unit cell = -0.0000 0.0000 -7.0895 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 9 -117980.3987 -117980.3977 -117980.4774 0.0104 -5.0282
Dipole moment in unit cell = -0.0000 0.0000 -7.0251 D
Electric field for dipole correction = 0.000000 -0.000000 0.001942 Ry/Bohr/e
siesta: 10 -117980.3974 -117980.3900 -117980.4696 0.0091 -5.0414
Dipole moment in unit cell = -0.0000 0.0000 -7.0248 D
Electric field for dipole correction = 0.000000 -0.000000 0.001942 Ry/Bohr/e
siesta: 11 -117980.3967 -117980.3885 -117980.4683 0.0053 -5.0426
Dipole moment in unit cell = -0.0000 0.0000 -7.0400 D
Electric field for dipole correction = 0.000000 -0.000000 0.001946 Ry/Bohr/e
siesta: 12 -117980.3960 -117980.3872 -117980.4672 0.0056 -5.0433
Dipole moment in unit cell = -0.0000 0.0000 -7.0613 D
Electric field for dipole correction = 0.000000 -0.000000 0.001952 Ry/Bohr/e
siesta: 13 -117980.3957 -117980.3871 -117980.4674 0.0047 -5.0434
Dipole moment in unit cell = -0.0000 0.0000 -7.0733 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 14 -117980.3953 -117980.3871 -117980.4671 0.0033 -5.0428
Dipole moment in unit cell = -0.0000 0.0000 -7.0783 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 15 -117980.3952 -117980.3878 -117980.4678 0.0027 -5.0434
Dipole moment in unit cell = -0.0000 0.0000 -7.0843 D
Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e
siesta: 16 -117980.3951 -117980.3884 -117980.4685 0.0025 -5.0437
Dipole moment in unit cell = -0.0000 0.0000 -7.0917 D
Electric field for dipole correction = 0.000000 -0.000000 0.001960 Ry/Bohr/e
siesta: 17 -117980.3950 -117980.3895 -117980.4696 0.0013 -5.0442
Dipole moment in unit cell = -0.0000 0.0000 -7.0889 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: 18 -117980.3949 -117980.3901 -117980.4702 0.0009 -5.0447
Dipole moment in unit cell = -0.0000 0.0000 -7.0885 D
Electric field for dipole correction = 0.000000 -0.000000 0.001959 Ry/Bohr/e
siesta: 19 -117980.3949 -117980.3904 -117980.4706 0.0008 -5.0449
Dipole moment in unit cell = -0.0000 0.0000 -7.0801 D
Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e
siesta: 20 -117980.3949 -117980.3912 -117980.4714 0.0007 -5.0456
Dipole moment in unit cell = -0.0000 0.0000 -7.0804 D
Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e
siesta: 21 -117980.3950 -117980.3911 -117980.4714 0.0007 -5.0455
Dipole moment in unit cell = -0.0000 0.0000 -7.0766 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 22 -117980.3949 -117980.3921 -117980.4723 0.0006 -5.0456
Dipole moment in unit cell = -0.0000 0.0000 -7.0765 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 23 -117980.3949 -117980.3921 -117980.4725 0.0005 -5.0456
Dipole moment in unit cell = -0.0000 0.0000 -7.0756 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 24 -117980.3949 -117980.3923 -117980.4726 0.0005 -5.0456
Dipole moment in unit cell = -0.0000 0.0000 -7.0748 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: E_KS(eV) = -117980.3926
siesta: Atomic forces (eV/Ang):
1 0.011373 0.255374 -0.060281
2 0.111865 -0.085643 -0.021256
3 0.052178 0.345576 0.110363
4 0.243290 -0.325904 0.026459
5 0.098597 -0.065213 -0.047351
6 -0.443612 0.190894 -0.036955
7 0.254605 -0.165368 -0.080096
8 -0.144984 0.112423 0.012670
9 0.350579 0.350540 0.162627
10 0.170953 -0.000507 -0.073931
11 -0.042920 0.099701 -0.214286
12 -0.037211 0.198260 0.299090
13 0.246436 -0.118960 0.086131
14 0.042029 -0.219799 0.107163
15 -0.224038 -0.079918 0.236539
16 0.004570 -0.354238 0.315277
17 0.057887 0.069472 0.407513
18 0.020149 0.209471 0.010180
19 -0.014029 0.163651 -0.010572
20 0.288547 -0.069400 -0.038348
21 -0.016070 -0.234678 0.198881
22 0.067384 -0.886024 1.354013
23 -0.104277 -0.165841 0.162166
24 -0.221555 -0.316706 0.357091
25 0.020361 0.166109 -0.336894
26 -0.068415 -0.161581 0.000817
27 -0.148199 -0.216096 -0.248106
28 0.049021 0.098798 -0.175829
29 0.258486 -0.132525 0.022907
30 0.012604 -0.042435 -0.099919
31 -0.001406 -0.014706 0.083862
32 -0.035940 -0.076248 -0.168149
33 0.176283 -0.242898 0.031420
34 -0.131523 0.273475 0.528610
35 -0.229800 -0.189352 -0.030467
36 0.256668 -0.085020 -0.173948
37 0.040728 -0.093568 0.153929
38 0.008211 0.086692 -0.099127
39 0.007819 -0.048421 0.196580
40 -0.047767 -0.089565 0.085338
41 -0.036908 -0.020520 -0.081440
42 0.070679 0.026159 -0.142778
43 -0.044863 0.113673 -0.184564
44 -0.022598 0.079679 -0.013507
45 0.053842 -0.020376 -0.062446
46 -0.356323 -0.069442 0.008976
47 0.008574 0.473392 -0.173258
48 -0.058466 0.622220 -0.305640
49 0.031127 0.121123 0.598604
50 0.098571 -0.124663 0.486598
51 -0.072361 -0.325637 -0.914208
52 -0.036817 -0.094185 0.459220
53 0.032566 0.069139 0.729005
54 -0.057112 -0.113191 0.665570
55 0.028623 0.068975 0.527920
56 0.143458 -0.139654 0.900306
57 0.029692 0.193171 0.680341
58 -0.312485 0.159583 -1.148214
59 -0.055987 0.040256 0.489843
60 0.277185 0.156662 0.088757
61 -0.041098 0.051062 0.152644
62 -0.146187 -0.041626 -0.208859
63 0.032501 -0.011711 0.158021
64 -0.051621 -0.048526 -0.027929
65 0.019459 0.077077 0.099823
66 0.189324 -0.036368 0.380816
67 0.075214 -0.074642 -0.110550
68 0.109295 0.012890 -0.108196
69 0.051651 -0.132748 -0.205120
70 -0.030911 0.201501 -0.239234
71 -0.121843 -0.133171 -0.065332
72 -0.068593 0.113704 0.006335
73 0.014201 -0.002710 -0.055200
74 0.019093 0.007227 0.029591
75 -0.000765 0.006080 -0.068905
76 0.016651 0.012014 -0.034442
77 -0.008695 -0.007724 -0.040020
78 -0.030528 0.021207 0.040964
79 -0.001535 0.016758 -0.013416
80 -0.023743 -0.005934 -0.015644
81 -0.017213 0.028445 0.007521
82 0.009566 -0.027338 0.038673
83 0.021954 0.022173 0.009121
84 0.016076 -0.025449 0.011964
85 -0.001871 0.028357 0.101083
86 -0.000252 0.046754 0.045762
87 0.007482 0.037766 0.111256
88 0.019135 0.051328 0.097192
89 -0.007778 0.023653 0.116188
90 -0.022004 0.044709 0.084529
91 0.010140 -0.040906 -0.103233
92 0.016839 -0.009956 -0.110872
93 -0.004815 -0.038266 -0.120500
94 -0.010653 -0.005204 -0.103932
95 -0.006260 -0.023183 -0.099921
96 -0.006884 -0.002181 -0.087470
97 -0.002599 0.022941 0.148988
98 -0.003551 0.017307 0.158471
99 0.000625 0.025218 0.153758
100 0.000164 0.019892 0.166836
101 0.002482 0.023600 0.149727
102 0.005051 0.019024 0.158921
103 0.003982 -0.012826 0.017738
104 0.004599 -0.021440 0.015361
105 -0.000716 -0.015470 0.010457
106 0.000134 -0.020870 0.008119
107 -0.002828 -0.011197 0.019112
108 -0.003546 -0.019314 0.014655
109 -0.000191 -0.170670 -0.165833
110 0.000610 -0.171093 -0.170202
111 0.001841 -0.169185 -0.167746
112 0.002890 -0.168808 -0.174416
113 -0.002715 -0.167878 -0.167841
114 -0.004455 -0.170388 -0.174491
115 -0.001003 0.066344 -0.203762
116 -0.000671 0.074072 -0.205616
117 -0.002711 0.066679 -0.201286
118 -0.002950 0.070537 -0.203458
119 0.003386 0.064069 -0.202377
120 0.001787 0.072599 -0.201267
121 -0.000146 0.067607 -0.342917
122 -0.000306 0.066205 -0.339041
123 0.000656 0.068760 -0.336728
124 0.001242 0.067019 -0.335187
125 -0.000568 0.067668 -0.350131
126 -0.000711 0.064461 -0.349732
127 -0.000021 -0.030038 -0.205466
128 -0.000059 -0.030719 -0.207672
129 0.000083 -0.030712 -0.210376
130 0.000163 -0.031021 -0.209913
131 -0.000047 -0.028643 -0.197127
132 -0.000180 -0.029018 -0.196062
133 -0.994197 -0.119595 -1.268962
----------------------------------------
Tot -0.309872 -0.983636 -0.449562
----------------------------------------
Max 1.354013
Res 0.216572 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.354013 constrained
Stress-tensor-Voigt (kbar): -18.50 -17.18 -9.11 0.07 0.02 0.47
(Free)E + p*V (eV/cell) -117931.0736
Target enthalpy (eV/cell) -117980.4729
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.852 -0.029 1.629 1.906 1.667 -0.077 -0.142 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.745 1.845 -0.027 1.637 1.896 1.655 -0.077 -0.135 -0.078
0.006 0.006 0.003 0.006 0.007
3 6.747 1.845 -0.026 1.662 1.910 1.618 -0.075 -0.138 -0.076
0.006 0.006 0.003 0.006 0.007
4 6.733 1.830 -0.024 1.742 1.684 1.736 -0.092 -0.078 -0.093
0.007 0.006 0.004 0.006 0.005
5 6.726 1.850 -0.025 1.634 1.900 1.621 -0.075 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.759 1.853 -0.030 1.622 1.909 1.666 -0.076 -0.139 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.756 1.847 -0.027 1.623 1.921 1.659 -0.072 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.747 1.848 -0.027 1.645 1.908 1.634 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.751 1.817 -0.020 1.728 1.727 1.742 -0.095 -0.086 -0.087
0.004 0.007 0.003 0.004 0.008
10 6.758 1.856 -0.031 1.672 1.902 1.624 -0.080 -0.141 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.729 1.855 -0.027 1.647 1.892 1.619 -0.074 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
12 6.790 1.804 -0.016 1.731 1.750 1.761 -0.087 -0.080 -0.098
0.008 0.004 0.003 0.005 0.005
25 6.790 1.861 -0.040 1.749 1.744 1.745 -0.099 -0.106 -0.096
0.006 0.008 0.005 0.007 0.006
26 6.795 1.859 -0.041 1.742 1.764 1.743 -0.098 -0.109 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.790 1.868 -0.044 1.757 1.739 1.741 -0.107 -0.104 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.798 1.861 -0.042 1.744 1.745 1.766 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.818 1.860 -0.045 1.774 1.757 1.750 -0.106 -0.108 -0.099
0.007 0.008 0.006 0.008 0.006
30 6.789 1.861 -0.040 1.750 1.737 1.748 -0.097 -0.104 -0.099
0.006 0.007 0.006 0.008 0.006
31 6.805 1.860 -0.042 1.755 1.761 1.745 -0.100 -0.110 -0.098
0.007 0.008 0.005 0.007 0.007
32 6.786 1.861 -0.040 1.746 1.739 1.744 -0.099 -0.103 -0.095
0.006 0.008 0.006 0.007 0.006
33 6.792 1.859 -0.040 1.745 1.757 1.741 -0.099 -0.108 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.793 1.885 -0.054 1.773 1.734 1.721 -0.108 -0.091 -0.103
0.008 0.008 0.007 0.007 0.007
35 6.809 1.860 -0.043 1.752 1.768 1.749 -0.101 -0.111 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.780 1.879 -0.049 1.778 1.733 1.712 -0.104 -0.104 -0.102
0.007 0.007 0.007 0.007 0.007
49 6.817 1.855 -0.042 1.766 1.745 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.816 1.855 -0.041 1.767 1.752 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.838 1.858 -0.047 1.782 1.760 1.769 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.770 1.748 1.763 -0.105 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.809 1.854 -0.040 1.759 1.751 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.807 1.855 -0.040 1.760 1.752 1.754 -0.101 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.761 1.748 1.757 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.856 -0.040 1.754 1.753 1.760 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.847 1.859 -0.049 1.781 1.756 1.786 -0.111 -0.102 -0.111
0.007 0.009 0.006 0.009 0.007
59 6.815 1.856 -0.041 1.760 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.823 1.857 -0.043 1.762 1.762 1.767 -0.104 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.141 0.332 0.241 1.960 1.977 1.965 1.976 1.949 0.010
0.008 0.010 0.009 0.010 0.230 0.232 0.232
14 11.139 0.327 0.246 1.959 1.974 1.965 1.975 1.947 0.011
0.008 0.011 0.009 0.011 0.227 0.235 0.233
15 11.165 0.354 0.232 1.965 1.977 1.971 1.982 1.963 0.009
0.007 0.009 0.005 0.008 0.240 0.229 0.215
16 11.152 0.338 0.241 1.960 1.980 1.970 1.971 1.966 0.008
0.006 0.009 0.009 0.009 0.211 0.233 0.239
17 11.149 0.336 0.239 1.966 1.973 1.969 1.978 1.964 0.009
0.009 0.010 0.007 0.008 0.234 0.233 0.216
18 11.131 0.330 0.237 1.957 1.977 1.968 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.212 0.232 0.229
19 11.132 0.323 0.248 1.950 1.974 1.963 1.973 1.953 0.011
0.010 0.011 0.009 0.011 0.232 0.233 0.231
20 11.143 0.334 0.238 1.970 1.977 1.971 1.977 1.958 0.008
0.007 0.009 0.007 0.009 0.224 0.232 0.219
21 11.144 0.332 0.244 1.942 1.974 1.964 1.976 1.965 0.010
0.009 0.011 0.009 0.011 0.235 0.235 0.227
22 11.227 0.226 0.385 1.981 1.975 1.969 1.964 1.977 0.005
0.008 0.007 0.007 0.006 0.237 0.240 0.239
23 11.133 0.317 0.250 1.950 1.974 1.964 1.972 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
24 11.195 0.357 0.248 1.969 1.979 1.974 1.977 1.961 0.007
0.007 0.009 0.005 0.008 0.239 0.231 0.225
37 11.213 0.407 0.203 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.225 0.228 0.238
38 11.190 0.373 0.217 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.229
39 11.162 0.272 0.285 1.977 1.978 1.970 1.976 1.972 0.004
0.004 0.006 0.006 0.006 0.230 0.238 0.237
40 11.196 0.389 0.209 1.975 1.979 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.226 0.228
41 11.203 0.397 0.206 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.233
42 11.198 0.384 0.212 1.975 1.980 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.235 0.224 0.231
43 11.185 0.370 0.218 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.219 0.407 0.205 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.228 0.230
45 11.185 0.364 0.222 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.235
46 11.186 0.368 0.223 1.974 1.978 1.974 1.977 1.975 0.006
0.006 0.007 0.006 0.006 0.230 0.226 0.231
47 11.203 0.393 0.209 1.972 1.979 1.975 1.979 1.977 0.006
0.005 0.008 0.006 0.006 0.225 0.224 0.239
48 11.202 0.259 0.317 1.977 1.974 1.964 1.975 1.977 0.006
0.006 0.006 0.005 0.005 0.243 0.253 0.235
61 11.168 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.175 0.324 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.004 0.006 0.004 0.006 0.232 0.234 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.177 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.170 0.331 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.136 0.307 0.245 1.976 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.216 0.228
67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.230
68 11.181 0.347 0.230 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
70 11.176 0.337 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.232
71 11.175 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.175 0.349 0.226 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.957 0.537 0.032 0.197 0.236 0.203 0.103 0.064 0.103
0.115 0.085 0.063 0.098 0.120
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1395 MB
siesta: ==============================
Begin CG move = 52
==============================
outcoor: Atomic coordinates (fractional):
0.47871989 0.41851769 0.37835326 1 1 O
0.48019776 0.91953399 0.37495092 1 2 O
0.98628748 0.16811872 0.37547895 1 3 O
1.01576869 0.66058018 0.38020299 1 4 O
0.65017149 0.16969645 0.37600416 1 5 O
0.65268973 0.67463300 0.38036947 1 6 O
0.81553857 0.42297751 0.37990123 1 7 O
0.81949576 0.91989019 0.37582879 1 8 O
0.14742063 0.44372578 0.37790529 1 9 O
0.15163945 0.91697362 0.37999095 1 10 O
0.31556601 0.17124966 0.37687945 1 11 O
0.31793788 0.66279559 0.38501964 1 12 O
0.64881262 0.33894039 0.36849157 2 13 Zn
0.65036544 0.83874290 0.36729191 2 14 Zn
0.98036653 0.33665209 0.36967871 2 15 Zn
0.98761780 0.84028764 0.36739940 2 16 Zn
0.31624680 0.33706910 0.36576083 2 17 Zn
0.31421209 0.82939752 0.36947310 2 18 Zn
0.48280197 0.08726913 0.36630256 2 19 Zn
0.48812062 0.58699045 0.36968762 2 20 Zn
0.15240221 0.08048395 0.36717874 2 21 Zn
0.05841734 0.57012655 0.34514520 2 22 Zn
0.81759769 0.08787069 0.36574414 2 23 Zn
0.81133659 0.58850863 0.37027692 2 24 Zn
0.65189369 0.33033801 0.32475351 1 25 O
0.65307235 0.82963470 0.32346206 1 26 O
0.98727068 0.34440294 0.32613939 1 27 O
0.98568041 0.82794504 0.32471593 1 28 O
0.31593769 0.33165816 0.32349206 1 29 O
0.31515653 0.82849414 0.32567382 1 30 O
0.48400103 0.08167213 0.32240572 1 31 O
0.48715024 0.58331179 0.32573555 1 32 O
0.14925991 0.08311063 0.32302081 1 33 O
0.15321075 0.58247558 0.31124367 1 34 O
0.82136666 0.08524923 0.32228489 1 35 O
0.82602379 0.58226299 0.32623282 1 36 O
0.81579981 0.41318384 0.30970129 2 37 Zn
0.81842477 0.91514624 0.31021763 2 38 Zn
0.15305716 0.40335595 0.30720418 2 39 Zn
0.15183797 0.91375388 0.30964257 2 40 Zn
0.48539207 0.41434130 0.31094886 2 41 Zn
0.48306420 0.91236008 0.31105818 2 42 Zn
0.65117222 0.16390942 0.30926513 2 43 Zn
0.65201163 0.66271259 0.30956487 2 44 Zn
0.31736100 0.16354245 0.30903144 2 45 Zn
0.33327402 0.67063542 0.30782686 2 46 Zn
0.98550573 0.17093128 0.30987139 2 47 Zn
0.96900163 0.67419495 0.30540808 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17183482 0.58685690 0.39283631 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 53
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.3098 D
Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.4950 -117980.3212 -117980.4016 0.0479 -5.0561
Dipole moment in unit cell = -0.0000 0.0000 -38.2930 D
Electric field for dipole correction = 0.000000 -0.000000 0.010584 Ry/Bohr/e
siesta: 2 -118187.2566 -117975.6358 -117975.7236 3.5714 -2.4688
Dipole moment in unit cell = -0.0000 0.0000 -6.6394 D
Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e
siesta: 3 -117980.4415 -117980.3092 -117980.3966 0.0363 -5.0368
Dipole moment in unit cell = -0.0000 0.0000 -6.7767 D
Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e
siesta: 4 -117980.4362 -117980.3045 -117980.3910 0.0357 -5.0263
Dipole moment in unit cell = -0.0000 0.0000 -6.8991 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 5 -117980.4360 -117980.3019 -117980.3854 0.0342 -5.0170
Dipole moment in unit cell = -0.0000 0.0000 -6.9424 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 6 -117980.4358 -117980.3060 -117980.3866 0.0314 -5.0180
Dipole moment in unit cell = -0.0000 0.0000 -6.8327 D
Electric field for dipole correction = 0.000000 -0.000000 0.001889 Ry/Bohr/e
siesta: 7 -117980.4344 -117980.3297 -117980.4094 0.0236 -5.0426
Dipole moment in unit cell = -0.0000 0.0000 -6.8739 D
Electric field for dipole correction = 0.000000 -0.000000 0.001900 Ry/Bohr/e
siesta: 8 -117980.4366 -117980.3605 -117980.4426 0.0282 -5.0549
Dipole moment in unit cell = -0.0000 0.0000 -7.0050 D
Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e
siesta: 9 -117980.4342 -117980.3707 -117980.4527 0.0168 -5.0418
Dipole moment in unit cell = -0.0000 0.0000 -7.0051 D
Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e
siesta: 10 -117980.4331 -117980.3757 -117980.4555 0.0070 -5.0412
Dipole moment in unit cell = -0.0000 0.0000 -7.0189 D
Electric field for dipole correction = 0.000000 -0.000000 0.001940 Ry/Bohr/e
siesta: 11 -117980.4319 -117980.3861 -117980.4663 0.0072 -5.0363
Dipole moment in unit cell = -0.0000 0.0000 -7.0087 D
Electric field for dipole correction = 0.000000 -0.000000 0.001937 Ry/Bohr/e
siesta: 12 -117980.4319 -117980.3884 -117980.4693 0.0045 -5.0371
Dipole moment in unit cell = -0.0000 0.0000 -7.0062 D
Electric field for dipole correction = 0.000000 -0.000000 0.001937 Ry/Bohr/e
siesta: 13 -117980.4316 -117980.3946 -117980.4754 0.0043 -5.0326
Dipole moment in unit cell = -0.0000 0.0000 -6.9786 D
Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e
siesta: 14 -117980.4316 -117980.4035 -117980.4841 0.0031 -5.0308
Dipole moment in unit cell = -0.0000 0.0000 -6.9758 D
Electric field for dipole correction = 0.000000 -0.000000 0.001928 Ry/Bohr/e
siesta: 15 -117980.4316 -117980.4041 -117980.4849 0.0031 -5.0308
Dipole moment in unit cell = -0.0000 0.0000 -6.9564 D
Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e
siesta: 16 -117980.4316 -117980.4095 -117980.4902 0.0025 -5.0311
Dipole moment in unit cell = -0.0000 0.0000 -6.9504 D
Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e
siesta: 17 -117980.4316 -117980.4119 -117980.4927 0.0022 -5.0313
Dipole moment in unit cell = -0.0000 0.0000 -6.9409 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 18 -117980.4316 -117980.4199 -117980.5007 0.0011 -5.0306
Dipole moment in unit cell = -0.0000 0.0000 -6.9421 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 19 -117980.4316 -117980.4204 -117980.5013 0.0011 -5.0304
Dipole moment in unit cell = -0.0000 0.0000 -6.9462 D
Electric field for dipole correction = 0.000000 -0.000000 0.001920 Ry/Bohr/e
siesta: 20 -117980.4316 -117980.4236 -117980.5045 0.0007 -5.0299
Dipole moment in unit cell = -0.0000 0.0000 -6.9474 D
Electric field for dipole correction = 0.000000 -0.000000 0.001920 Ry/Bohr/e
siesta: 21 -117980.4316 -117980.4240 -117980.5048 0.0004 -5.0298
Dipole moment in unit cell = -0.0000 0.0000 -6.9475 D
Electric field for dipole correction = 0.000000 -0.000000 0.001920 Ry/Bohr/e
siesta: E_KS(eV) = -117980.4242
siesta: Atomic forces (eV/Ang):
1 0.034742 0.213886 -0.076399
2 0.148191 -0.021190 0.000839
3 0.064145 0.252495 0.112042
4 0.101210 -0.237755 0.094117
5 0.075358 -0.062958 -0.031131
6 -0.327223 0.132789 -0.051173
7 0.241200 -0.132342 -0.035261
8 -0.108393 0.043843 -0.000733
9 0.269985 0.276760 0.094473
10 0.103322 0.023279 -0.060915
11 -0.061509 0.088205 -0.197134
12 0.085561 0.195142 0.271138
13 0.209259 -0.116356 0.058285
14 0.056576 -0.198162 0.098288
15 -0.181753 -0.038131 0.194108
16 -0.049092 -0.288612 0.225392
17 0.078486 0.040730 0.249352
18 0.046851 0.137519 -0.003100
19 -0.032101 0.143198 -0.017842
20 0.205954 -0.030190 -0.000453
21 -0.015472 -0.221728 0.168592
22 -0.068308 -0.954304 0.880197
23 -0.050558 -0.147417 0.092415
24 -0.247395 -0.230697 0.248377
25 0.001625 0.131041 -0.296296
26 -0.041218 -0.116865 -0.001877
27 -0.101578 -0.196164 -0.211309
28 0.019373 0.077704 -0.139701
29 0.198277 -0.130970 0.023441
30 0.011492 -0.000638 -0.102714
31 0.013452 -0.003100 0.081511
32 -0.043744 -0.051040 -0.160946
33 0.156765 -0.197494 0.025860
34 -0.101833 0.222395 0.459836
35 -0.209632 -0.171164 -0.017704
36 0.293489 -0.052053 -0.154002
37 0.054514 -0.078801 0.090750
38 -0.001817 0.050112 -0.069942
39 -0.006091 -0.037128 0.164768
40 -0.022012 -0.065423 0.085281
41 -0.018926 -0.020439 -0.096552
42 0.061992 0.026164 -0.079431
43 -0.041354 0.086445 -0.137555
44 -0.016880 0.051954 -0.013292
45 0.024891 -0.085869 -0.036484
46 -0.286556 -0.059159 0.016565
47 0.014232 0.335115 -0.152775
48 -0.080521 0.456889 -0.346087
49 0.035640 0.114102 0.611987
50 0.094884 -0.125872 0.505365
51 -0.062170 -0.319385 -0.866653
52 -0.029593 -0.097793 0.461416
53 0.018642 0.066319 0.733518
54 -0.059531 -0.113761 0.645219
55 0.021777 0.063104 0.514157
56 0.126386 -0.130566 0.885753
57 0.034181 0.190631 0.669865
58 -0.304241 0.162222 -1.008378
59 -0.054781 0.048901 0.508999
60 0.267844 0.154501 0.061672
61 -0.037029 0.046917 0.158636
62 -0.138799 -0.043679 -0.187616
63 0.032236 -0.004096 0.155046
64 -0.034592 -0.053426 -0.027784
65 0.015549 0.074868 0.105943
66 0.167406 -0.030324 0.364217
67 0.081803 -0.073083 -0.116097
68 0.098886 0.018820 -0.114881
69 0.032666 -0.127392 -0.198797
70 -0.035459 0.187360 -0.227839
71 -0.109955 -0.121683 -0.055320
72 -0.054546 0.102919 0.005462
73 0.013334 -0.002396 -0.055742
74 0.018150 0.008305 0.021818
75 -0.001385 0.004710 -0.065875
76 0.013597 0.013091 -0.034210
77 -0.007216 -0.007716 -0.039936
78 -0.026558 0.020429 0.040753
79 -0.002402 0.016395 -0.012896
80 -0.022022 -0.006674 -0.011541
81 -0.014170 0.027353 0.005061
82 0.010519 -0.025648 0.034468
83 0.019749 0.020298 0.006063
84 0.013354 -0.023481 0.011530
85 -0.002380 0.029527 0.101322
86 -0.002664 0.046398 0.049108
87 0.006665 0.038621 0.110455
88 0.018861 0.049654 0.094655
89 -0.006485 0.025395 0.115513
90 -0.019360 0.043235 0.086201
91 0.008952 -0.041113 -0.103955
92 0.014240 -0.010136 -0.111221
93 -0.004822 -0.036623 -0.117891
94 -0.009535 -0.005837 -0.103508
95 -0.005066 -0.023584 -0.099762
96 -0.005379 -0.002672 -0.089692
97 -0.002409 0.022810 0.149902
98 -0.003499 0.017742 0.159288
99 0.000742 0.024977 0.154087
100 0.000674 0.020008 0.166497
101 0.002190 0.023254 0.150238
102 0.004468 0.019355 0.158844
103 0.003951 -0.013046 0.017303
104 0.004397 -0.021269 0.015472
105 -0.000960 -0.015359 0.010743
106 -0.000166 -0.020713 0.009013
107 -0.002542 -0.011100 0.019203
108 -0.003069 -0.019181 0.015250
109 -0.000013 -0.170498 -0.166283
110 0.000925 -0.171105 -0.170374
111 0.001591 -0.169119 -0.168040
112 0.002461 -0.168856 -0.174552
113 -0.002631 -0.167935 -0.168102
114 -0.004332 -0.170527 -0.174144
115 -0.001220 0.066510 -0.203775
116 -0.000885 0.073705 -0.205593
117 -0.002403 0.066865 -0.201336
118 -0.002632 0.070204 -0.203654
119 0.003304 0.064237 -0.202639
120 0.001684 0.072386 -0.201835
121 -0.000191 0.067538 -0.342550
122 -0.000411 0.066315 -0.338707
123 0.000638 0.068665 -0.336406
124 0.001218 0.067118 -0.334940
125 -0.000478 0.067584 -0.349755
126 -0.000597 0.064570 -0.349445
127 -0.000024 -0.030076 -0.205616
128 -0.000073 -0.030732 -0.207830
129 0.000080 -0.030775 -0.210527
130 0.000160 -0.031055 -0.210070
131 -0.000040 -0.028692 -0.197273
132 -0.000163 -0.029037 -0.196225
133 -0.709990 -0.059264 -1.083721
----------------------------------------
Tot -0.138091 -1.227846 -0.918122
----------------------------------------
Max 1.083721
Res 0.192167 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.083721 constrained
Stress-tensor-Voigt (kbar): -18.36 -17.20 -8.91 0.03 -0.10 0.36
(Free)E + p*V (eV/cell) -117931.4643
Target enthalpy (eV/cell) -117980.5051
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.852 -0.029 1.629 1.907 1.667 -0.077 -0.142 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.745 1.846 -0.027 1.638 1.896 1.654 -0.077 -0.135 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.747 1.845 -0.026 1.661 1.910 1.618 -0.075 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.739 1.833 -0.027 1.748 1.679 1.744 -0.094 -0.077 -0.095
0.007 0.006 0.004 0.006 0.005
5 6.727 1.850 -0.025 1.635 1.900 1.622 -0.075 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.758 1.853 -0.030 1.621 1.909 1.665 -0.076 -0.139 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.758 1.847 -0.027 1.625 1.923 1.659 -0.072 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.747 1.848 -0.027 1.645 1.908 1.634 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.752 1.818 -0.021 1.731 1.722 1.747 -0.097 -0.085 -0.088
0.004 0.007 0.003 0.004 0.008
10 6.760 1.856 -0.031 1.673 1.903 1.625 -0.080 -0.142 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.730 1.854 -0.027 1.648 1.893 1.620 -0.074 -0.135 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.784 1.803 -0.015 1.731 1.743 1.761 -0.086 -0.079 -0.098
0.008 0.004 0.003 0.005 0.005
25 6.791 1.861 -0.041 1.749 1.746 1.745 -0.099 -0.106 -0.096
0.006 0.008 0.005 0.007 0.006
26 6.794 1.859 -0.041 1.742 1.763 1.743 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.789 1.867 -0.043 1.758 1.739 1.740 -0.106 -0.104 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.797 1.861 -0.042 1.744 1.744 1.764 -0.098 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.816 1.860 -0.044 1.774 1.755 1.749 -0.106 -0.108 -0.099
0.007 0.008 0.006 0.008 0.006
30 6.788 1.861 -0.040 1.750 1.736 1.748 -0.097 -0.103 -0.099
0.006 0.007 0.006 0.008 0.006
31 6.803 1.860 -0.042 1.754 1.760 1.745 -0.100 -0.110 -0.098
0.007 0.008 0.005 0.007 0.006
32 6.786 1.861 -0.040 1.745 1.739 1.746 -0.099 -0.103 -0.096
0.006 0.008 0.006 0.007 0.006
33 6.790 1.859 -0.040 1.744 1.756 1.741 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.794 1.886 -0.055 1.778 1.722 1.729 -0.109 -0.088 -0.105
0.008 0.008 0.007 0.007 0.007
35 6.807 1.860 -0.043 1.750 1.767 1.749 -0.101 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.777 1.877 -0.047 1.773 1.731 1.715 -0.102 -0.103 -0.101
0.007 0.007 0.007 0.007 0.007
49 6.816 1.855 -0.042 1.765 1.746 1.768 -0.103 -0.103 -0.104
0.007 0.008 0.006 0.008 0.007
50 6.815 1.855 -0.041 1.766 1.752 1.760 -0.104 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
51 6.837 1.858 -0.047 1.782 1.759 1.769 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.770 1.748 1.763 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.809 1.854 -0.040 1.758 1.752 1.759 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.808 1.855 -0.040 1.761 1.751 1.755 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.761 1.749 1.757 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.856 -0.040 1.755 1.753 1.760 -0.100 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.845 1.859 -0.048 1.780 1.757 1.785 -0.111 -0.103 -0.111
0.007 0.008 0.006 0.009 0.007
59 6.814 1.856 -0.041 1.759 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.824 1.857 -0.043 1.763 1.762 1.768 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.766 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.142 0.333 0.240 1.961 1.977 1.965 1.976 1.949 0.010
0.008 0.010 0.009 0.010 0.230 0.232 0.232
14 11.139 0.328 0.246 1.960 1.974 1.965 1.975 1.947 0.010
0.008 0.011 0.009 0.011 0.227 0.235 0.233
15 11.165 0.354 0.232 1.965 1.977 1.971 1.982 1.963 0.009
0.007 0.009 0.005 0.008 0.240 0.230 0.214
16 11.153 0.342 0.240 1.961 1.980 1.970 1.971 1.967 0.008
0.006 0.009 0.009 0.009 0.209 0.233 0.239
17 11.150 0.338 0.238 1.966 1.973 1.969 1.978 1.964 0.009
0.009 0.010 0.007 0.008 0.233 0.233 0.215
18 11.132 0.331 0.237 1.957 1.977 1.968 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.213 0.232 0.230
19 11.133 0.324 0.248 1.950 1.974 1.963 1.974 1.954 0.011
0.010 0.011 0.009 0.011 0.232 0.233 0.231
20 11.145 0.337 0.237 1.970 1.977 1.971 1.977 1.958 0.008
0.007 0.009 0.008 0.009 0.224 0.233 0.219
21 11.145 0.334 0.243 1.942 1.974 1.964 1.976 1.965 0.010
0.009 0.011 0.009 0.011 0.235 0.235 0.227
22 11.223 0.239 0.384 1.981 1.975 1.965 1.962 1.978 0.005
0.008 0.008 0.007 0.006 0.235 0.235 0.234
23 11.134 0.318 0.250 1.950 1.974 1.964 1.972 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
24 11.194 0.360 0.244 1.969 1.979 1.974 1.977 1.962 0.007
0.007 0.009 0.005 0.008 0.238 0.233 0.224
37 11.212 0.407 0.202 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.226 0.227 0.237
38 11.192 0.377 0.216 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.228
39 11.163 0.274 0.284 1.977 1.978 1.970 1.976 1.972 0.004
0.004 0.006 0.006 0.006 0.230 0.239 0.237
40 11.196 0.390 0.209 1.975 1.979 1.972 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.226 0.228
41 11.202 0.396 0.207 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.233
42 11.198 0.384 0.212 1.975 1.980 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.235 0.224 0.231
43 11.185 0.371 0.218 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.219 0.407 0.205 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.228 0.231
45 11.187 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.225 0.235
46 11.184 0.364 0.225 1.974 1.978 1.974 1.977 1.975 0.006
0.006 0.007 0.006 0.006 0.230 0.227 0.231
47 11.204 0.394 0.209 1.972 1.979 1.975 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.226 0.224 0.238
48 11.201 0.262 0.313 1.977 1.975 1.964 1.975 1.977 0.006
0.006 0.006 0.005 0.005 0.243 0.253 0.235
61 11.168 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.176 0.324 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.234 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.177 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.331 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.136 0.306 0.245 1.976 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.216 0.228
67 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.230
68 11.180 0.346 0.230 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
70 11.176 0.338 0.235 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.232
71 11.175 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.175 0.348 0.227 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.956 0.535 0.033 0.199 0.233 0.205 0.101 0.067 0.102
0.113 0.085 0.066 0.097 0.119
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 17. Mean atomic displacement = 0.0228
* Maximum dynamic memory allocated = 1398 MB
siesta: ==============================
Begin CG move = 53
==============================
outcoor: Atomic coordinates (fractional):
0.47817337 0.41825272 0.37818481 1 1 O
0.48034360 0.91985722 0.37473478 1 2 O
0.98627873 0.16793222 0.37537891 1 3 O
1.01534843 0.66083161 0.38006660 1 4 O
0.65010135 0.16943664 0.37603203 1 5 O
0.65212710 0.67484289 0.38033133 1 6 O
0.81536720 0.42318703 0.38007874 1 7 O
0.81923149 0.91968892 0.37573450 1 8 O
0.14721023 0.44383958 0.37737941 1 9 O
0.15087792 0.91713246 0.37985651 1 10 O
0.31516999 0.17142144 0.37681956 1 11 O
0.32030587 0.66379243 0.38524538 1 12 O
0.64875909 0.33873440 0.36857535 2 13 Zn
0.65037832 0.83857068 0.36731187 2 14 Zn
0.97961526 0.33666358 0.36976546 2 15 Zn
0.98685114 0.84007255 0.36715082 2 16 Zn
0.31606241 0.33687771 0.36538413 2 17 Zn
0.31387332 0.82949364 0.36945788 2 18 Zn
0.48244749 0.08759887 0.36623735 2 19 Zn
0.48784389 0.58690613 0.36974923 2 20 Zn
0.15242233 0.08023731 0.36714577 2 21 Zn
0.04816125 0.56715534 0.34457591 2 22 Zn
0.81755993 0.08765612 0.36566252 2 23 Zn
0.80986852 0.58854205 0.37048135 2 24 Zn
0.65187525 0.33029865 0.32480403 1 25 O
0.65347950 0.82972045 0.32342276 1 26 O
0.98726692 0.34519266 0.32617708 1 27 O
0.98520401 0.82815815 0.32452414 1 28 O
0.31609253 0.33101255 0.32320120 1 29 O
0.31494153 0.82894944 0.32564458 1 30 O
0.48417352 0.08181477 0.32241700 1 31 O
0.48753827 0.58342044 0.32572084 1 32 O
0.14938343 0.08331162 0.32300493 1 33 O
0.15285319 0.58269778 0.31137509 1 34 O
0.82122952 0.08529899 0.32229553 1 35 O
0.82739840 0.58210589 0.32625786 1 36 O
0.81573076 0.41268494 0.30957357 2 37 Zn
0.81829758 0.91560360 0.31010812 2 38 Zn
0.15313392 0.40362231 0.30721537 2 39 Zn
0.15190142 0.91394516 0.30965011 2 40 Zn
0.48558008 0.41428265 0.31086386 2 41 Zn
0.48306290 0.91236772 0.31122186 2 42 Zn
0.65116876 0.16390659 0.30929553 2 43 Zn
0.65197350 0.66286187 0.30954689 2 44 Zn
0.31735406 0.16284445 0.30895673 2 45 Zn
0.33295412 0.67053080 0.30797102 2 46 Zn
0.98561302 0.17088192 0.30984615 2 47 Zn
0.96842799 0.67543932 0.30503525 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17245087 0.58695130 0.39177270 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 54
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.8557 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.5285 -117980.6184 -117980.6992 0.0524 -4.9950
Dipole moment in unit cell = 0.0000 -0.0000 2.7656 D
Electric field for dipole correction = -0.000000 0.000000 -0.000764 Ry/Bohr/e
siesta: 2 -117991.0949 -117980.0270 -117980.1034 0.8827 -4.0287
Dipole moment in unit cell = -0.0000 0.0000 -7.4914 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: 3 -117980.5031 -117980.6151 -117980.6767 0.0422 -5.0402
Dipole moment in unit cell = -0.0000 0.0000 -7.2495 D
Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e
siesta: 4 -117980.4977 -117980.6112 -117980.6887 0.0403 -5.0638
Dipole moment in unit cell = -0.0000 0.0000 -7.3062 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 5 -117980.4977 -117980.6110 -117980.6927 0.0403 -5.0584
Dipole moment in unit cell = -0.0000 0.0000 -7.1092 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 6 -117980.4956 -117980.5901 -117980.6703 0.0315 -5.0686
Dipole moment in unit cell = -0.0000 0.0000 -7.0601 D
Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e
siesta: 7 -117980.4952 -117980.5718 -117980.6551 0.0323 -5.0658
Dipole moment in unit cell = -0.0000 0.0000 -7.0102 D
Electric field for dipole correction = 0.000000 -0.000000 0.001938 Ry/Bohr/e
siesta: 8 -117980.4951 -117980.5206 -117980.6040 0.0117 -5.0525
Dipole moment in unit cell = -0.0000 0.0000 -7.0059 D
Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e
siesta: 9 -117980.4968 -117980.5055 -117980.5881 0.0119 -5.0479
Dipole moment in unit cell = -0.0000 0.0000 -7.0339 D
Electric field for dipole correction = 0.000000 -0.000000 0.001944 Ry/Bohr/e
siesta: 10 -117980.4958 -117980.4930 -117980.5750 0.0149 -5.0461
Dipole moment in unit cell = -0.0000 0.0000 -7.0483 D
Electric field for dipole correction = 0.000000 -0.000000 0.001948 Ry/Bohr/e
siesta: 11 -117980.4958 -117980.4925 -117980.5731 0.0129 -5.0448
Dipole moment in unit cell = -0.0000 0.0000 -7.0996 D
Electric field for dipole correction = 0.000000 -0.000000 0.001962 Ry/Bohr/e
siesta: 12 -117980.4945 -117980.4845 -117980.5648 0.0107 -5.0432
Dipole moment in unit cell = -0.0000 0.0000 -7.1064 D
Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e
siesta: 13 -117980.4945 -117980.4842 -117980.5643 0.0077 -5.0432
Dipole moment in unit cell = -0.0000 0.0000 -7.1167 D
Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e
siesta: 14 -117980.4933 -117980.4842 -117980.5641 0.0037 -5.0473
Dipole moment in unit cell = -0.0000 0.0000 -7.1160 D
Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e
siesta: 15 -117980.4932 -117980.4843 -117980.5646 0.0036 -5.0476
Dipole moment in unit cell = -0.0000 0.0000 -7.1336 D
Electric field for dipole correction = 0.000000 -0.000000 0.001972 Ry/Bohr/e
siesta: 16 -117980.4926 -117980.4853 -117980.5657 0.0023 -5.0520
Dipole moment in unit cell = -0.0000 0.0000 -7.1417 D
Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e
siesta: 17 -117980.4926 -117980.4862 -117980.5667 0.0020 -5.0523
Dipole moment in unit cell = -0.0000 0.0000 -7.1458 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 18 -117980.4924 -117980.4868 -117980.5673 0.0013 -5.0533
Dipole moment in unit cell = -0.0000 0.0000 -7.1457 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 19 -117980.4924 -117980.4871 -117980.5677 0.0011 -5.0534
Dipole moment in unit cell = -0.0000 0.0000 -7.1458 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 20 -117980.4924 -117980.4885 -117980.5691 0.0008 -5.0530
Dipole moment in unit cell = -0.0000 0.0000 -7.1458 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 21 -117980.4924 -117980.4885 -117980.5691 0.0008 -5.0528
Dipole moment in unit cell = -0.0000 0.0000 -7.1449 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 22 -117980.4924 -117980.4888 -117980.5694 0.0008 -5.0528
Dipole moment in unit cell = -0.0000 0.0000 -7.1440 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 23 -117980.4924 -117980.4898 -117980.5705 0.0007 -5.0528
Dipole moment in unit cell = -0.0000 0.0000 -7.1420 D
Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e
siesta: 24 -117980.4924 -117980.4903 -117980.5710 0.0005 -5.0530
Dipole moment in unit cell = -0.0000 0.0000 -7.1407 D
Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e
siesta: 25 -117980.4924 -117980.4905 -117980.5711 0.0005 -5.0530
Dipole moment in unit cell = -0.0000 0.0000 -7.1354 D
Electric field for dipole correction = 0.000000 -0.000000 0.001972 Ry/Bohr/e
siesta: E_KS(eV) = -117980.4913
siesta: Atomic forces (eV/Ang):
1 0.053145 0.203142 -0.054350
2 0.096969 -0.061957 -0.029136
3 0.041294 0.283519 0.098559
4 0.120865 -0.250320 0.004121
5 0.088981 -0.053022 -0.041153
6 -0.362711 0.151791 -0.012209
7 0.211445 -0.138362 -0.066592
8 -0.100769 0.085679 0.020965
9 0.286856 0.164733 0.068445
10 0.127946 -0.044945 -0.064775
11 -0.044924 0.080802 -0.205591
12 -0.209989 0.088209 0.295745
13 0.202675 -0.084953 0.078613
14 0.019644 -0.146484 0.080175
15 -0.183361 -0.084048 0.194355
16 0.019548 -0.325096 0.287594
17 0.059536 0.076336 0.378394
18 0.045436 0.153586 0.012913
19 -0.001431 0.112558 -0.010204
20 0.221669 -0.049174 -0.056458
21 -0.032276 -0.159675 0.162701
22 0.088195 -0.759128 0.986780
23 -0.061554 -0.115856 0.152411
24 -0.251731 -0.244559 0.353880
25 0.021699 0.146249 -0.304529
26 -0.057465 -0.144478 0.001783
27 -0.130883 -0.212606 -0.202416
28 0.038842 0.122322 -0.126571
29 0.217450 -0.113112 0.029231
30 0.028321 -0.042166 -0.087631
31 0.004577 -0.017519 0.074968
32 -0.036817 -0.072007 -0.160696
33 0.113875 -0.210285 0.025750
34 -0.216974 0.222256 0.580271
35 -0.172902 -0.134344 -0.038430
36 0.230155 -0.080401 -0.141651
37 0.022582 -0.046706 0.127234
38 -0.003749 0.081606 -0.095391
39 0.039941 -0.001079 0.157639
40 -0.045805 -0.086220 0.067969
41 -0.040365 -0.003701 -0.064877
42 0.063484 0.018516 -0.142381
43 -0.044019 0.104443 -0.163147
44 -0.019542 0.049968 -0.007534
45 0.049066 0.004970 -0.059549
46 -0.375617 -0.069078 0.029418
47 -0.005595 0.355557 -0.135701
48 -0.022772 0.591822 -0.054127
49 0.032037 0.119753 0.591664
50 0.097977 -0.125788 0.473593
51 -0.072157 -0.324265 -0.885464
52 -0.039056 -0.094891 0.457414
53 0.032714 0.067649 0.714649
54 -0.054181 -0.110113 0.665119
55 0.028567 0.067869 0.520881
56 0.148789 -0.138603 0.896436
57 0.028709 0.193947 0.678574
58 -0.302865 0.154007 -1.255586
59 -0.055270 0.037590 0.483296
60 0.272615 0.154649 0.089797
61 -0.042651 0.050158 0.150322
62 -0.151301 -0.048583 -0.209940
63 0.031523 -0.013693 0.155395
64 -0.054894 -0.047176 -0.023615
65 0.021977 0.071986 0.099573
66 0.196131 -0.040470 0.383828
67 0.074091 -0.072188 -0.107863
68 0.108187 0.011505 -0.104420
69 0.052106 -0.126238 -0.205892
70 -0.025867 0.210309 -0.246347
71 -0.121029 -0.129402 -0.064987
72 -0.071432 0.113239 0.005208
73 0.014528 -0.002595 -0.053447
74 0.019743 0.007894 0.030410
75 -0.000393 0.006323 -0.068556
76 0.017121 0.012116 -0.034823
77 -0.009414 -0.007065 -0.039448
78 -0.031809 0.021571 0.040965
79 -0.001538 0.016437 -0.013608
80 -0.023434 -0.005685 -0.016636
81 -0.017204 0.027752 0.007494
82 0.008859 -0.027684 0.039498
83 0.021975 0.021737 0.008953
84 0.016508 -0.025359 0.012290
85 -0.001481 0.028719 0.099985
86 0.000050 0.046556 0.044479
87 0.007586 0.037966 0.110884
88 0.019277 0.051505 0.097744
89 -0.008265 0.024039 0.115568
90 -0.022404 0.044611 0.084331
91 0.010282 -0.041010 -0.103174
92 0.017444 -0.010097 -0.110821
93 -0.004865 -0.038550 -0.120472
94 -0.010818 -0.005501 -0.104607
95 -0.006365 -0.023182 -0.099941
96 -0.007328 -0.002311 -0.087634
97 -0.002636 0.022922 0.149099
98 -0.003595 0.017288 0.158590
99 0.000518 0.025199 0.154016
100 0.000106 0.019987 0.167113
101 0.002602 0.023580 0.149956
102 0.005164 0.019063 0.159149
103 0.003999 -0.012776 0.017944
104 0.004635 -0.021457 0.015708
105 -0.000705 -0.015483 0.010535
106 0.000212 -0.020935 0.008222
107 -0.002877 -0.011192 0.019237
108 -0.003676 -0.019357 0.014877
109 -0.000242 -0.170648 -0.165920
110 0.000572 -0.171098 -0.170267
111 0.001910 -0.169124 -0.167847
112 0.002958 -0.168804 -0.174498
113 -0.002744 -0.167798 -0.168015
114 -0.004492 -0.170377 -0.174616
115 -0.000965 0.066312 -0.203807
116 -0.000628 0.074082 -0.205698
117 -0.002779 0.066645 -0.201322
118 -0.003041 0.070545 -0.203505
119 0.003408 0.064029 -0.202376
120 0.001833 0.072616 -0.201238
121 -0.000121 0.067649 -0.342651
122 -0.000291 0.066220 -0.338773
123 0.000671 0.068800 -0.336438
124 0.001257 0.067051 -0.334902
125 -0.000576 0.067709 -0.349858
126 -0.000751 0.064480 -0.349468
127 -0.000018 -0.030078 -0.205791
128 -0.000058 -0.030771 -0.207991
129 0.000084 -0.030747 -0.210703
130 0.000164 -0.031066 -0.210232
131 -0.000051 -0.028681 -0.197452
132 -0.000181 -0.029068 -0.196379
133 -0.621381 0.125641 -1.041871
----------------------------------------
Tot -0.385991 -0.743422 -0.491283
----------------------------------------
Max 1.255586
Res 0.196920 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.041871 constrained
Stress-tensor-Voigt (kbar): -18.44 -17.40 -9.13 0.11 -0.06 0.40
(Free)E + p*V (eV/cell) -117930.9830
Target enthalpy (eV/cell) -117980.5720
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.852 -0.029 1.629 1.904 1.668 -0.077 -0.142 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.744 1.845 -0.026 1.637 1.894 1.655 -0.077 -0.135 -0.078
0.006 0.006 0.003 0.006 0.007
3 6.746 1.845 -0.026 1.662 1.909 1.618 -0.075 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.739 1.830 -0.025 1.743 1.688 1.741 -0.093 -0.079 -0.094
0.007 0.006 0.004 0.006 0.005
5 6.726 1.850 -0.025 1.635 1.900 1.621 -0.075 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.762 1.852 -0.030 1.624 1.910 1.666 -0.076 -0.139 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.759 1.847 -0.027 1.625 1.923 1.660 -0.072 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.748 1.848 -0.027 1.646 1.908 1.634 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.757 1.818 -0.021 1.734 1.730 1.742 -0.098 -0.086 -0.088
0.004 0.007 0.003 0.004 0.008
10 6.759 1.856 -0.031 1.672 1.902 1.625 -0.079 -0.141 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.730 1.855 -0.027 1.648 1.892 1.620 -0.074 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
12 6.785 1.803 -0.015 1.727 1.753 1.755 -0.086 -0.081 -0.097
0.008 0.004 0.003 0.004 0.005
25 6.791 1.861 -0.040 1.749 1.746 1.745 -0.099 -0.106 -0.096
0.006 0.008 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.741 1.764 1.743 -0.098 -0.109 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.791 1.869 -0.044 1.757 1.740 1.741 -0.107 -0.105 -0.095
0.007 0.008 0.006 0.007 0.006
28 6.799 1.860 -0.042 1.745 1.745 1.765 -0.099 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.818 1.860 -0.045 1.774 1.757 1.750 -0.106 -0.108 -0.099
0.007 0.008 0.006 0.008 0.006
30 6.789 1.861 -0.040 1.750 1.737 1.747 -0.097 -0.104 -0.099
0.006 0.007 0.006 0.008 0.006
31 6.805 1.860 -0.042 1.756 1.761 1.746 -0.100 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.785 1.861 -0.040 1.745 1.739 1.744 -0.099 -0.103 -0.095
0.006 0.008 0.006 0.007 0.006
33 6.792 1.859 -0.040 1.745 1.756 1.741 -0.098 -0.108 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.791 1.884 -0.053 1.771 1.736 1.720 -0.108 -0.092 -0.103
0.007 0.008 0.006 0.007 0.007
35 6.808 1.860 -0.043 1.751 1.768 1.749 -0.101 -0.110 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.780 1.880 -0.049 1.778 1.733 1.712 -0.104 -0.104 -0.102
0.007 0.007 0.007 0.007 0.007
49 6.817 1.855 -0.042 1.766 1.745 1.769 -0.103 -0.102 -0.104
0.007 0.008 0.006 0.008 0.007
50 6.816 1.855 -0.041 1.767 1.752 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.837 1.858 -0.047 1.782 1.760 1.769 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.770 1.749 1.763 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.809 1.854 -0.040 1.759 1.752 1.759 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.807 1.855 -0.040 1.760 1.752 1.754 -0.101 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.808 1.856 -0.041 1.761 1.748 1.757 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.856 -0.040 1.755 1.753 1.761 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.848 1.859 -0.049 1.782 1.756 1.787 -0.111 -0.102 -0.112
0.007 0.009 0.006 0.009 0.007
59 6.815 1.856 -0.041 1.760 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.822 1.857 -0.043 1.762 1.762 1.766 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.142 0.333 0.240 1.961 1.977 1.965 1.976 1.949 0.010
0.008 0.010 0.008 0.010 0.230 0.232 0.231
14 11.137 0.325 0.247 1.959 1.974 1.965 1.975 1.947 0.011
0.008 0.011 0.009 0.011 0.227 0.235 0.233
15 11.165 0.353 0.233 1.965 1.977 1.971 1.982 1.963 0.009
0.007 0.009 0.005 0.008 0.240 0.229 0.214
16 11.152 0.339 0.240 1.960 1.980 1.970 1.971 1.967 0.008
0.006 0.009 0.009 0.009 0.210 0.233 0.239
17 11.148 0.335 0.239 1.966 1.973 1.969 1.978 1.964 0.009
0.009 0.010 0.007 0.008 0.233 0.233 0.216
18 11.131 0.330 0.238 1.957 1.977 1.968 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.213 0.232 0.229
19 11.132 0.323 0.248 1.950 1.974 1.962 1.973 1.953 0.011
0.010 0.011 0.009 0.011 0.232 0.233 0.231
20 11.142 0.332 0.239 1.970 1.977 1.971 1.977 1.958 0.008
0.007 0.009 0.007 0.009 0.224 0.233 0.219
21 11.143 0.332 0.244 1.941 1.974 1.964 1.976 1.965 0.010
0.009 0.011 0.009 0.011 0.235 0.235 0.227
22 11.225 0.219 0.387 1.981 1.975 1.969 1.964 1.977 0.005
0.008 0.007 0.007 0.006 0.238 0.241 0.240
23 11.133 0.317 0.250 1.950 1.974 1.964 1.972 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.231
24 11.196 0.358 0.248 1.969 1.979 1.974 1.977 1.962 0.007
0.007 0.009 0.005 0.008 0.239 0.231 0.225
37 11.212 0.405 0.204 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.225 0.228 0.238
38 11.190 0.372 0.218 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.229
39 11.163 0.275 0.284 1.977 1.978 1.970 1.976 1.972 0.004
0.004 0.006 0.006 0.006 0.231 0.238 0.237
40 11.195 0.388 0.210 1.975 1.979 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.226 0.228
41 11.202 0.395 0.207 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.224 0.233
42 11.198 0.384 0.212 1.975 1.980 1.975 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.231
43 11.185 0.370 0.218 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
44 11.219 0.407 0.205 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.228 0.230
45 11.184 0.363 0.222 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.235
46 11.186 0.368 0.223 1.974 1.978 1.974 1.977 1.975 0.006
0.006 0.007 0.006 0.006 0.230 0.226 0.231
47 11.204 0.395 0.208 1.972 1.979 1.975 1.979 1.977 0.006
0.005 0.008 0.006 0.006 0.225 0.224 0.239
48 11.200 0.259 0.317 1.977 1.974 1.964 1.976 1.977 0.006
0.006 0.006 0.005 0.005 0.243 0.252 0.235
61 11.168 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.175 0.323 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.004 0.006 0.004 0.006 0.232 0.234 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.177 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.232 0.233
65 11.169 0.331 0.236 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.136 0.307 0.245 1.976 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.217 0.228
67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.230
68 11.181 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
70 11.176 0.337 0.236 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.231 0.232
71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.175 0.349 0.226 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.955 0.528 0.033 0.196 0.237 0.202 0.102 0.065 0.105
0.116 0.087 0.063 0.100 0.122
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1400 MB
siesta: ==============================
Begin CG move = 54
==============================
outcoor: Atomic coordinates (fractional):
0.47762685 0.41798776 0.37801637 1 1 O
0.48048944 0.92018045 0.37451865 1 2 O
0.98626997 0.16774572 0.37527886 1 3 O
1.01492816 0.66108303 0.37993022 1 4 O
0.65003122 0.16917682 0.37605989 1 5 O
0.65156448 0.67505278 0.38029318 1 6 O
0.81519583 0.42339654 0.38025624 1 7 O
0.81896721 0.91948764 0.37564020 1 8 O
0.14699982 0.44395338 0.37685353 1 9 O
0.15011639 0.91729130 0.37972208 1 10 O
0.31477397 0.17159322 0.37675967 1 11 O
0.32267385 0.66478928 0.38547112 1 12 O
0.64870557 0.33852841 0.36865912 2 13 Zn
0.65039121 0.83839847 0.36733182 2 14 Zn
0.97886400 0.33667508 0.36985221 2 15 Zn
0.98608448 0.83985745 0.36690224 2 16 Zn
0.31587801 0.33668632 0.36500744 2 17 Zn
0.31353454 0.82958977 0.36944267 2 18 Zn
0.48209302 0.08792860 0.36617214 2 19 Zn
0.48756716 0.58682182 0.36981083 2 20 Zn
0.15244246 0.07999067 0.36711280 2 21 Zn
0.03790515 0.56418414 0.34400663 2 22 Zn
0.81752217 0.08744155 0.36558090 2 23 Zn
0.80840045 0.58857548 0.37068578 2 24 Zn
0.65185682 0.33025929 0.32485454 1 25 O
0.65388664 0.82980619 0.32338346 1 26 O
0.98726317 0.34598239 0.32621476 1 27 O
0.98472760 0.82837127 0.32433236 1 28 O
0.31624738 0.33036694 0.32291034 1 29 O
0.31472654 0.82940473 0.32561533 1 30 O
0.48434601 0.08195740 0.32242829 1 31 O
0.48792629 0.58352908 0.32570613 1 32 O
0.14950695 0.08351260 0.32298906 1 33 O
0.15249564 0.58291999 0.31150650 1 34 O
0.82109238 0.08534875 0.32230617 1 35 O
0.82877302 0.58194878 0.32628291 1 36 O
0.81566170 0.41218603 0.30944585 2 37 Zn
0.81817039 0.91606097 0.30999861 2 38 Zn
0.15321069 0.40388867 0.30722657 2 39 Zn
0.15196488 0.91413644 0.30965765 2 40 Zn
0.48576809 0.41422400 0.31077886 2 41 Zn
0.48306161 0.91237537 0.31138554 2 42 Zn
0.65116530 0.16390375 0.30932594 2 43 Zn
0.65193537 0.66301115 0.30952890 2 44 Zn
0.31734713 0.16214645 0.30888201 2 45 Zn
0.33263423 0.67042617 0.30811518 2 46 Zn
0.98572030 0.17083255 0.30982091 2 47 Zn
0.96785435 0.67668370 0.30466241 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17306692 0.58704569 0.39070908 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 55
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.9308 D
Electric field for dipole correction = 0.000000 -0.000000 0.002192 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.5420 -117980.6590 -117980.7397 0.0488 -5.0221
Dipole moment in unit cell = 0.0000 -0.0000 1.5497 D
Electric field for dipole correction = -0.000000 0.000000 -0.000428 Ry/Bohr/e
siesta: 2 -117989.0015 -117980.1383 -117980.2153 0.3948 -4.1497
Dipole moment in unit cell = -0.0000 0.0000 -7.4762 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 3 -117980.5180 -117980.6534 -117980.7194 0.0382 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.3790 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 4 -117980.5176 -117980.6506 -117980.7309 0.0371 -5.0835
Dipole moment in unit cell = -0.0000 0.0000 -7.4240 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 5 -117980.5170 -117980.6500 -117980.7323 0.0370 -5.0792
Dipole moment in unit cell = -0.0000 0.0000 -7.1990 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 6 -117980.5178 -117980.6019 -117980.6831 0.0268 -5.0824
Dipole moment in unit cell = -0.0000 0.0000 -7.2677 D
Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e
siesta: 7 -117980.5149 -117980.5694 -117980.6535 0.0266 -5.0673
Dipole moment in unit cell = -0.0000 0.0000 -7.2640 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 8 -117980.5180 -117980.5228 -117980.6043 0.0129 -5.0547
Dipole moment in unit cell = -0.0000 0.0000 -7.2749 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 9 -117980.5183 -117980.5184 -117980.5990 0.0121 -5.0531
Dipole moment in unit cell = -0.0000 0.0000 -7.2664 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 10 -117980.5159 -117980.5083 -117980.5883 0.0122 -5.0578
Dipole moment in unit cell = -0.0000 0.0000 -7.2663 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 11 -117980.5152 -117980.5073 -117980.5869 0.0154 -5.0590
Dipole moment in unit cell = -0.0000 0.0000 -7.2709 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 12 -117980.5138 -117980.5028 -117980.5827 0.0100 -5.0631
Dipole moment in unit cell = -0.0000 0.0000 -7.2969 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 13 -117980.5132 -117980.5028 -117980.5830 0.0050 -5.0640
Dipole moment in unit cell = -0.0000 0.0000 -7.3120 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 14 -117980.5130 -117980.5030 -117980.5832 0.0040 -5.0640
Dipole moment in unit cell = -0.0000 0.0000 -7.3273 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 15 -117980.5124 -117980.5041 -117980.5841 0.0042 -5.0663
Dipole moment in unit cell = -0.0000 0.0000 -7.3355 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 16 -117980.5124 -117980.5042 -117980.5844 0.0029 -5.0666
Dipole moment in unit cell = -0.0000 0.0000 -7.3345 D
Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e
siesta: 17 -117980.5121 -117980.5057 -117980.5859 0.0030 -5.0690
Dipole moment in unit cell = -0.0000 0.0000 -7.3375 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 18 -117980.5120 -117980.5060 -117980.5865 0.0012 -5.0693
Dipole moment in unit cell = -0.0000 0.0000 -7.3285 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 19 -117980.5119 -117980.5075 -117980.5879 0.0028 -5.0702
Dipole moment in unit cell = -0.0000 0.0000 -7.3270 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 20 -117980.5119 -117980.5075 -117980.5881 0.0008 -5.0701
Dipole moment in unit cell = -0.0000 0.0000 -7.3260 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 21 -117980.5119 -117980.5072 -117980.5878 0.0009 -5.0699
Dipole moment in unit cell = -0.0000 0.0000 -7.3261 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 22 -117980.5120 -117980.5077 -117980.5883 0.0009 -5.0697
Dipole moment in unit cell = -0.0000 0.0000 -7.3260 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 23 -117980.5120 -117980.5080 -117980.5886 0.0009 -5.0696
Dipole moment in unit cell = -0.0000 0.0000 -7.3237 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 24 -117980.5120 -117980.5105 -117980.5910 0.0005 -5.0694
Dipole moment in unit cell = -0.0000 0.0000 -7.3240 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: E_KS(eV) = -117980.5106
siesta: Atomic forces (eV/Ang):
1 0.071849 0.197053 -0.032875
2 0.046993 -0.103655 -0.037763
3 0.018474 0.313395 0.080259
4 0.143491 -0.278359 -0.101730
5 0.101943 -0.042966 -0.051024
6 -0.396632 0.170967 0.026391
7 0.181683 -0.141905 -0.108179
8 -0.091521 0.129288 0.040515
9 0.280509 0.054064 -0.051660
10 0.157054 -0.113453 -0.070640
11 -0.029368 0.074002 -0.212694
12 -0.492990 -0.044480 0.328607
13 0.189680 -0.047478 0.111405
14 -0.021375 -0.091181 0.060715
15 -0.167134 -0.131813 0.193211
16 0.112440 -0.376250 0.320657
17 0.035314 0.111275 0.452249
18 0.034846 0.170318 0.030836
19 0.015078 0.076273 0.002558
20 0.243048 -0.076110 -0.119908
21 -0.046243 -0.090753 0.178703
22 0.397292 -1.040010 0.950081
23 -0.072386 -0.083632 0.204657
24 -0.170284 -0.256153 0.526919
25 0.043282 0.162818 -0.312112
26 -0.071722 -0.175629 0.004690
27 -0.166699 -0.239652 -0.195243
28 0.057097 0.166399 -0.108311
29 0.229327 -0.085297 0.021588
30 0.044665 -0.086265 -0.070150
31 -0.005338 -0.032006 0.067018
32 -0.028201 -0.093051 -0.158895
33 0.070121 -0.221818 0.026110
34 -0.369164 0.214607 0.722057
35 -0.135662 -0.098654 -0.059769
36 0.082563 -0.105153 -0.168229
37 -0.030028 -0.011120 0.162674
38 -0.003132 0.115656 -0.109700
39 0.087172 0.049420 0.161257
40 -0.069558 -0.097901 0.050446
41 -0.061937 0.004663 -0.033837
42 0.082240 0.009715 -0.224059
43 -0.043832 0.124779 -0.190652
44 -0.027596 0.049244 -0.006562
45 0.069626 0.125320 -0.063298
46 -0.481658 -0.077180 0.044179
47 -0.025537 0.366296 -0.121244
48 0.059957 0.761315 0.207680
49 0.028963 0.126720 0.572080
50 0.101128 -0.126073 0.439842
51 -0.082680 -0.330397 -0.905091
52 -0.048827 -0.091953 0.453180
53 0.046669 0.068710 0.695061
54 -0.048625 -0.106355 0.682811
55 0.035192 0.072696 0.527259
56 0.172171 -0.146735 0.908094
57 0.023552 0.197524 0.687200
58 -0.300784 0.140253 -1.520850
59 -0.056016 0.026585 0.457046
60 0.278895 0.155384 0.114782
61 -0.048362 0.053159 0.142335
62 -0.164006 -0.053517 -0.233791
63 0.030856 -0.023621 0.155983
64 -0.076109 -0.040736 -0.019547
65 0.028408 0.068716 0.093076
66 0.225507 -0.050401 0.405012
67 0.066358 -0.071251 -0.099479
68 0.117510 0.003795 -0.093706
69 0.072141 -0.125190 -0.213185
70 -0.015837 0.236028 -0.267873
71 -0.132608 -0.137427 -0.074692
72 -0.088581 0.124218 0.005129
73 0.015722 -0.002654 -0.051026
74 0.021247 0.007444 0.039338
75 0.000775 0.008120 -0.071186
76 0.020735 0.011129 -0.035422
77 -0.011725 -0.006215 -0.038912
78 -0.037055 0.022783 0.041220
79 -0.000642 0.016425 -0.014191
80 -0.024858 -0.004591 -0.021950
81 -0.020314 0.028073 0.010216
82 0.007205 -0.029783 0.044623
83 0.024270 0.023065 0.012176
84 0.019665 -0.027297 0.013191
85 -0.000548 0.027862 0.098286
86 0.002862 0.046724 0.039502
87 0.008515 0.037309 0.111043
88 0.019723 0.053439 0.100612
89 -0.010070 0.022636 0.115288
90 -0.025568 0.046017 0.081989
91 0.011664 -0.040852 -0.102774
92 0.020770 -0.010154 -0.110693
93 -0.004891 -0.040480 -0.123572
94 -0.012089 -0.005230 -0.105987
95 -0.007734 -0.022680 -0.100505
96 -0.009403 -0.002021 -0.085837
97 -0.002845 0.023019 0.148732
98 -0.003708 0.016766 0.158214
99 0.000315 0.025405 0.154386
100 -0.000462 0.019942 0.168118
101 0.003070 0.023880 0.150109
102 0.005847 0.018749 0.159806
103 0.004070 -0.012484 0.018983
104 0.004881 -0.021529 0.016280
105 -0.000363 -0.015550 0.010650
106 0.000616 -0.021002 0.007702
107 -0.003229 -0.011196 0.019628
108 -0.004302 -0.019408 0.014789
109 -0.000472 -0.170843 -0.165673
110 0.000204 -0.171075 -0.170280
111 0.002230 -0.169176 -0.167787
112 0.003468 -0.168733 -0.174567
113 -0.002860 -0.167693 -0.168069
114 -0.004657 -0.170205 -0.175236
115 -0.000702 0.066086 -0.204024
116 -0.000357 0.074363 -0.205978
117 -0.003163 0.066402 -0.201489
118 -0.003465 0.070797 -0.203535
119 0.003517 0.063807 -0.202266
120 0.001981 0.072758 -0.200793
121 -0.000064 0.067653 -0.343049
122 -0.000183 0.066073 -0.339131
123 0.000689 0.068844 -0.336726
124 0.001300 0.066919 -0.335152
125 -0.000681 0.067741 -0.350242
126 -0.000874 0.064353 -0.349775
127 -0.000010 -0.030027 -0.205397
128 -0.000042 -0.030736 -0.207594
129 0.000087 -0.030665 -0.210307
130 0.000169 -0.031001 -0.209835
131 -0.000064 -0.028616 -0.197061
132 -0.000199 -0.029025 -0.195977
133 -0.531521 0.326280 -0.998342
----------------------------------------
Tot -0.510859 -0.694986 -0.367850
----------------------------------------
Max 1.520850
Res 0.212902 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.040010 constrained
Stress-tensor-Voigt (kbar): -18.50 -17.56 -9.38 0.19 -0.01 0.44
(Free)E + p*V (eV/cell) -117930.4715
Target enthalpy (eV/cell) -117980.5911
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.852 -0.029 1.629 1.902 1.669 -0.077 -0.141 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.744 1.845 -0.026 1.637 1.893 1.656 -0.077 -0.134 -0.078
0.006 0.006 0.003 0.006 0.007
3 6.746 1.845 -0.026 1.663 1.908 1.617 -0.075 -0.138 -0.076
0.006 0.006 0.003 0.006 0.007
4 6.737 1.828 -0.023 1.738 1.696 1.736 -0.091 -0.080 -0.093
0.007 0.006 0.004 0.006 0.005
5 6.726 1.850 -0.025 1.635 1.900 1.620 -0.075 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.765 1.851 -0.030 1.627 1.910 1.668 -0.076 -0.139 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.759 1.847 -0.028 1.625 1.922 1.660 -0.072 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.749 1.848 -0.027 1.647 1.908 1.633 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.762 1.817 -0.022 1.736 1.739 1.738 -0.099 -0.087 -0.088
0.004 0.007 0.003 0.004 0.008
10 6.758 1.856 -0.030 1.671 1.901 1.624 -0.079 -0.141 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.729 1.855 -0.027 1.647 1.891 1.620 -0.074 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
12 6.784 1.803 -0.015 1.722 1.763 1.747 -0.085 -0.082 -0.095
0.008 0.004 0.004 0.004 0.005
25 6.790 1.861 -0.040 1.748 1.746 1.744 -0.099 -0.106 -0.096
0.006 0.008 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.740 1.765 1.743 -0.098 -0.109 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.793 1.871 -0.045 1.756 1.742 1.743 -0.108 -0.105 -0.096
0.007 0.008 0.006 0.007 0.006
28 6.801 1.860 -0.042 1.747 1.745 1.766 -0.099 -0.106 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.819 1.860 -0.045 1.774 1.758 1.751 -0.106 -0.108 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.789 1.861 -0.040 1.751 1.738 1.747 -0.098 -0.104 -0.098
0.006 0.007 0.006 0.008 0.006
31 6.806 1.860 -0.043 1.757 1.761 1.746 -0.101 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.784 1.862 -0.040 1.745 1.740 1.742 -0.098 -0.103 -0.095
0.006 0.008 0.006 0.007 0.006
33 6.793 1.859 -0.040 1.746 1.757 1.741 -0.099 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.787 1.881 -0.051 1.763 1.750 1.712 -0.106 -0.095 -0.101
0.007 0.007 0.006 0.007 0.007
35 6.809 1.860 -0.043 1.752 1.768 1.750 -0.101 -0.111 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.785 1.883 -0.052 1.784 1.737 1.712 -0.106 -0.106 -0.103
0.007 0.007 0.007 0.007 0.007
49 6.818 1.855 -0.042 1.766 1.745 1.770 -0.104 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.817 1.855 -0.041 1.767 1.753 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.837 1.858 -0.046 1.781 1.760 1.768 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.770 1.749 1.763 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.810 1.854 -0.040 1.759 1.752 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.806 1.855 -0.040 1.759 1.752 1.753 -0.101 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.760 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.808 1.857 -0.041 1.762 1.748 1.757 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.855 -0.040 1.755 1.752 1.761 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.851 1.860 -0.050 1.784 1.756 1.789 -0.112 -0.101 -0.113
0.007 0.009 0.006 0.009 0.007
59 6.815 1.856 -0.041 1.760 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.821 1.856 -0.043 1.761 1.763 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.334 0.240 1.961 1.977 1.965 1.976 1.950 0.010
0.008 0.010 0.008 0.010 0.230 0.231 0.231
14 11.134 0.323 0.248 1.958 1.974 1.965 1.975 1.947 0.011
0.008 0.011 0.009 0.011 0.227 0.235 0.232
15 11.165 0.352 0.235 1.965 1.977 1.971 1.982 1.963 0.009
0.007 0.009 0.005 0.008 0.241 0.228 0.214
16 11.150 0.337 0.241 1.960 1.980 1.970 1.971 1.967 0.008
0.006 0.009 0.009 0.009 0.211 0.233 0.238
17 11.146 0.332 0.241 1.966 1.972 1.968 1.978 1.964 0.009
0.009 0.010 0.007 0.008 0.233 0.233 0.216
18 11.129 0.329 0.238 1.957 1.977 1.968 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.213 0.231 0.229
19 11.131 0.321 0.249 1.950 1.974 1.962 1.973 1.953 0.011
0.010 0.011 0.010 0.011 0.232 0.233 0.231
20 11.139 0.328 0.242 1.970 1.977 1.971 1.977 1.958 0.008
0.007 0.009 0.007 0.009 0.225 0.232 0.219
21 11.142 0.329 0.246 1.941 1.973 1.964 1.976 1.965 0.010
0.009 0.011 0.009 0.011 0.235 0.235 0.227
22 11.225 0.201 0.389 1.981 1.975 1.973 1.966 1.975 0.005
0.007 0.007 0.007 0.007 0.240 0.246 0.245
23 11.132 0.316 0.251 1.950 1.974 1.964 1.972 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.231
24 11.198 0.357 0.252 1.968 1.979 1.974 1.977 1.962 0.007
0.006 0.008 0.005 0.008 0.240 0.229 0.227
37 11.212 0.403 0.206 1.977 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.228 0.238
38 11.188 0.367 0.221 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.229
39 11.163 0.276 0.283 1.977 1.978 1.970 1.976 1.972 0.004
0.004 0.006 0.006 0.006 0.232 0.237 0.236
40 11.193 0.385 0.211 1.975 1.979 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.226 0.228
41 11.202 0.395 0.207 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.225 0.233
42 11.198 0.385 0.212 1.975 1.980 1.975 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.231
43 11.185 0.369 0.219 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.233
44 11.219 0.407 0.206 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.229 0.229
45 11.181 0.358 0.225 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.235
46 11.188 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.006 0.007 0.005 0.006 0.229 0.226 0.232
47 11.205 0.396 0.208 1.973 1.979 1.975 1.979 1.977 0.006
0.005 0.008 0.006 0.006 0.224 0.224 0.239
48 11.199 0.257 0.320 1.977 1.974 1.963 1.976 1.977 0.006
0.006 0.005 0.005 0.005 0.243 0.250 0.236
61 11.168 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.175 0.322 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.004 0.006 0.004 0.006 0.232 0.234 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.176 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.136 0.307 0.244 1.976 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.217 0.228
67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.230
68 11.181 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
70 11.176 0.335 0.237 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.176 0.349 0.226 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.232
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.957 0.524 0.033 0.193 0.241 0.199 0.103 0.062 0.108
0.119 0.089 0.061 0.103 0.124
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1405 MB
siesta: ==============================
Begin CG move = 55
==============================
outcoor: Atomic coordinates (fractional):
0.47708033 0.41772280 0.37784793 1 1 O
0.48063528 0.92050368 0.37430251 1 2 O
0.98626121 0.16755922 0.37517882 1 3 O
1.01450790 0.66133446 0.37979384 1 4 O
0.64996108 0.16891701 0.37608775 1 5 O
0.65100185 0.67526267 0.38025504 1 6 O
0.81502446 0.42360606 0.38043375 1 7 O
0.81870294 0.91928636 0.37554590 1 8 O
0.14678941 0.44406718 0.37632765 1 9 O
0.14935487 0.91745015 0.37958764 1 10 O
0.31437795 0.17176500 0.37669978 1 11 O
0.32504184 0.66578613 0.38569687 1 12 O
0.64865205 0.33832243 0.36874289 2 13 Zn
0.65040409 0.83822625 0.36735177 2 14 Zn
0.97811273 0.33668657 0.36993896 2 15 Zn
0.98531782 0.83964236 0.36665366 2 16 Zn
0.31569362 0.33649493 0.36463074 2 17 Zn
0.31319576 0.82968589 0.36942745 2 18 Zn
0.48173854 0.08825834 0.36610692 2 19 Zn
0.48729043 0.58673750 0.36987244 2 20 Zn
0.15246258 0.07974403 0.36707983 2 21 Zn
0.02764906 0.56121294 0.34343734 2 22 Zn
0.81748441 0.08722698 0.36549928 2 23 Zn
0.80693238 0.58860890 0.37089021 2 24 Zn
0.65183838 0.33021993 0.32490506 1 25 O
0.65429379 0.82989193 0.32334417 1 26 O
0.98725942 0.34677211 0.32625244 1 27 O
0.98425120 0.82858438 0.32414057 1 28 O
0.31640223 0.32972133 0.32261948 1 29 O
0.31451154 0.82986003 0.32558609 1 30 O
0.48451851 0.08210004 0.32243957 1 31 O
0.48831432 0.58363773 0.32569141 1 32 O
0.14963046 0.08371359 0.32297319 1 33 O
0.15213809 0.58314219 0.31163791 1 34 O
0.82095524 0.08539851 0.32231680 1 35 O
0.83014764 0.58179168 0.32630795 1 36 O
0.81559265 0.41168713 0.30931814 2 37 Zn
0.81804319 0.91651834 0.30988909 2 38 Zn
0.15328745 0.40415503 0.30723776 2 39 Zn
0.15202833 0.91432773 0.30966518 2 40 Zn
0.48595610 0.41416534 0.31069386 2 41 Zn
0.48306032 0.91238301 0.31154923 2 42 Zn
0.65116184 0.16390092 0.30935634 2 43 Zn
0.65189724 0.66316042 0.30951092 2 44 Zn
0.31734020 0.16144845 0.30880730 2 45 Zn
0.33231433 0.67032155 0.30825934 2 46 Zn
0.98582759 0.17078319 0.30979567 2 47 Zn
0.96728071 0.67792807 0.30428957 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17368297 0.58714009 0.38964546 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 56
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.9976 D
Electric field for dipole correction = 0.000000 -0.000000 0.002211 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.5133 -117980.6656 -117980.7462 0.0446 -5.0549
Dipole moment in unit cell = 0.0000 -0.0000 0.2002 D
Electric field for dipole correction = -0.000000 0.000000 -0.000055 Ry/Bohr/e
siesta: 2 -117987.6036 -117980.2022 -117980.2800 0.1925 -4.2797
Dipole moment in unit cell = -0.0000 0.0000 -7.5236 D
Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e
siesta: 3 -117980.4949 -117980.6576 -117980.6862 0.0366 -5.1073
Dipole moment in unit cell = -0.0000 0.0000 -7.5640 D
Electric field for dipole correction = 0.000000 -0.000000 0.002091 Ry/Bohr/e
siesta: 4 -117980.4942 -117980.6566 -117980.7394 0.0365 -5.1034
Dipole moment in unit cell = -0.0000 0.0000 -7.3053 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 5 -117980.5052 -117980.6386 -117980.7203 0.0359 -5.1184
Dipole moment in unit cell = -0.0000 0.0000 -7.4661 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: 6 -117980.4935 -117980.5933 -117980.6800 0.0501 -5.0931
Dipole moment in unit cell = -0.0000 0.0000 -7.4652 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 7 -117980.4935 -117980.5933 -117980.6750 0.0493 -5.0932
Dipole moment in unit cell = -0.0000 0.0000 -7.4187 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 8 -117980.4948 -117980.5284 -117980.6101 0.0147 -5.0841
Dipole moment in unit cell = -0.0000 0.0000 -7.5050 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 9 -117980.4947 -117980.5123 -117980.5936 0.0125 -5.0733
Dipole moment in unit cell = -0.0000 0.0000 -7.4747 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 10 -117980.4930 -117980.4991 -117980.5786 0.0092 -5.0774
Dipole moment in unit cell = -0.0000 0.0000 -7.4641 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 11 -117980.4922 -117980.4934 -117980.5728 0.0114 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.4526 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 12 -117980.4905 -117980.4868 -117980.5664 0.0042 -5.0855
Dipole moment in unit cell = -0.0000 0.0000 -7.4402 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 13 -117980.4901 -117980.4855 -117980.5658 0.0065 -5.0877
Dipole moment in unit cell = -0.0000 0.0000 -7.4603 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 14 -117980.4899 -117980.4851 -117980.5657 0.0042 -5.0868
Dipole moment in unit cell = -0.0000 0.0000 -7.4958 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 15 -117980.4895 -117980.4843 -117980.5647 0.0044 -5.0862
Dipole moment in unit cell = -0.0000 0.0000 -7.5195 D
Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e
siesta: 16 -117980.4891 -117980.4843 -117980.5645 0.0022 -5.0875
Dipole moment in unit cell = -0.0000 0.0000 -7.5181 D
Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e
siesta: 17 -117980.4890 -117980.4841 -117980.5643 0.0023 -5.0875
Dipole moment in unit cell = -0.0000 0.0000 -7.5227 D
Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e
siesta: 18 -117980.4889 -117980.4853 -117980.5655 0.0017 -5.0889
Dipole moment in unit cell = -0.0000 0.0000 -7.5190 D
Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e
siesta: 19 -117980.4887 -117980.4851 -117980.5654 0.0014 -5.0899
Dipole moment in unit cell = -0.0000 0.0000 -7.5131 D
Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e
siesta: 20 -117980.4888 -117980.4858 -117980.5661 0.0010 -5.0910
Dipole moment in unit cell = -0.0000 0.0000 -7.5124 D
Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e
siesta: 21 -117980.4887 -117980.4861 -117980.5666 0.0008 -5.0912
Dipole moment in unit cell = -0.0000 0.0000 -7.5075 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 22 -117980.4887 -117980.4876 -117980.5681 0.0007 -5.0915
Dipole moment in unit cell = -0.0000 0.0000 -7.5088 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 23 -117980.4887 -117980.4875 -117980.5681 0.0007 -5.0912
Dipole moment in unit cell = -0.0000 0.0000 -7.5086 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 24 -117980.4887 -117980.4873 -117980.5679 0.0007 -5.0910
Dipole moment in unit cell = -0.0000 0.0000 -7.5076 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 25 -117980.4887 -117980.4873 -117980.5678 0.0006 -5.0908
Dipole moment in unit cell = -0.0000 0.0000 -7.5047 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 26 -117980.4888 -117980.4875 -117980.5680 0.0005 -5.0906
Dipole moment in unit cell = -0.0000 0.0000 -7.5066 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: E_KS(eV) = -117980.4875
siesta: Atomic forces (eV/Ang):
1 0.090213 0.192878 -0.016585
2 0.001023 -0.140480 -0.031739
3 -0.002343 0.342727 0.058032
4 0.161330 -0.309117 -0.207490
5 0.114669 -0.033280 -0.060826
6 -0.431612 0.193022 0.064579
7 0.151931 -0.145578 -0.154353
8 -0.080346 0.173659 0.058462
9 0.270973 -0.067927 -0.099107
10 0.191710 -0.179826 -0.077995
11 -0.014350 0.069068 -0.219331
12 -0.745940 -0.116209 0.372715
13 0.174606 -0.021869 0.151824
14 -0.056850 -0.027087 0.042820
15 -0.151106 -0.183279 0.192361
16 0.238867 -0.427515 0.282169
17 0.012389 0.136447 0.422496
18 0.035208 0.186619 0.043520
19 0.027650 0.038554 0.019543
20 0.273907 -0.105231 -0.187291
21 -0.070754 -0.017763 0.181430
22 0.937028 -1.110188 0.711105
23 -0.078354 -0.039912 0.260550
24 -0.017252 -0.249410 0.751719
25 0.066193 0.181215 -0.321279
26 -0.085159 -0.208681 0.006255
27 -0.210003 -0.271798 -0.191140
28 0.073181 0.208881 -0.088184
29 0.238872 -0.048623 0.016900
30 0.061278 -0.130851 -0.049799
31 -0.015424 -0.044994 0.058998
32 -0.017507 -0.113113 -0.158885
33 0.025271 -0.233637 0.026500
34 -0.533296 0.200940 0.854605
35 -0.099137 -0.063764 -0.081111
36 -0.212824 -0.109187 -0.271807
37 -0.083730 0.022261 0.201022
38 -0.003058 0.159308 -0.107167
39 0.119881 0.109618 0.176474
40 -0.093524 -0.109755 0.032214
41 -0.081333 0.011208 -0.027279
42 0.104831 0.010466 -0.309191
43 -0.048415 0.144133 -0.219158
44 -0.041346 0.053973 -0.005678
45 0.084496 0.242129 -0.082526
46 -0.569039 -0.085937 0.092825
47 -0.047446 0.371866 -0.105037
48 0.177439 0.871077 0.390042
49 0.026517 0.134893 0.554324
50 0.104299 -0.127030 0.405030
51 -0.093617 -0.337082 -0.924069
52 -0.058764 -0.089441 0.449344
53 0.060413 0.069710 0.675928
54 -0.042998 -0.102805 0.698774
55 0.041717 0.077867 0.533880
56 0.195874 -0.155170 0.920730
57 0.018583 0.201523 0.696021
58 -0.295894 0.119717 -1.807182
59 -0.056819 0.016514 0.431533
60 0.286081 0.156776 0.137271
61 -0.054169 0.056059 0.133903
62 -0.177713 -0.058803 -0.260524
63 0.030253 -0.033877 0.156123
64 -0.097657 -0.034252 -0.016379
65 0.034864 0.065248 0.085879
66 0.255541 -0.059982 0.426345
67 0.058910 -0.070674 -0.091838
68 0.127008 -0.003847 -0.083196
69 0.092472 -0.124701 -0.221160
70 -0.005665 0.262103 -0.289441
71 -0.144788 -0.146094 -0.085254
72 -0.105929 0.135717 0.004573
73 0.016951 -0.002695 -0.048333
74 0.022793 0.006784 0.048970
75 0.001973 0.009949 -0.073553
76 0.024436 0.010078 -0.035625
77 -0.014157 -0.005346 -0.038115
78 -0.042370 0.023933 0.042084
79 0.000147 0.016583 -0.014207
80 -0.026347 -0.003617 -0.027047
81 -0.023532 0.028516 0.013632
82 0.005517 -0.032044 0.050156
83 0.026737 0.024587 0.015954
84 0.022843 -0.029371 0.014477
85 0.000416 0.026784 0.096308
86 0.005749 0.046998 0.034195
87 0.009485 0.036478 0.111016
88 0.020239 0.055540 0.103256
89 -0.011943 0.021058 0.114769
90 -0.028859 0.047565 0.079297
91 0.013118 -0.040674 -0.102797
92 0.024217 -0.010186 -0.110802
93 -0.004988 -0.042426 -0.127145
94 -0.013427 -0.004899 -0.107666
95 -0.009124 -0.022118 -0.101405
96 -0.011535 -0.001699 -0.084275
97 -0.003051 0.023152 0.148451
98 -0.003824 0.016231 0.157966
99 0.000112 0.025635 0.154872
100 -0.001106 0.019866 0.169369
101 0.003567 0.024247 0.150373
102 0.006588 0.018404 0.160652
103 0.004141 -0.012156 0.020241
104 0.005107 -0.021640 0.016931
105 -0.000043 -0.015622 0.010905
106 0.001065 -0.021143 0.007235
107 -0.003614 -0.011218 0.020186
108 -0.004993 -0.019493 0.014792
109 -0.000711 -0.171001 -0.165451
110 -0.000175 -0.171006 -0.170343
111 0.002563 -0.169184 -0.167753
112 0.004001 -0.168601 -0.174710
113 -0.002994 -0.167546 -0.168163
114 -0.004836 -0.169980 -0.175959
115 -0.000427 0.065795 -0.204308
116 -0.000084 0.074686 -0.206313
117 -0.003566 0.066081 -0.201699
118 -0.003910 0.071083 -0.203597
119 0.003641 0.063508 -0.202197
120 0.002133 0.072929 -0.200363
121 0.000034 0.067709 -0.343232
122 -0.000056 0.065929 -0.339265
123 0.000721 0.068910 -0.336799
124 0.001350 0.066794 -0.335156
125 -0.000788 0.067790 -0.350399
126 -0.001034 0.064230 -0.349861
127 -0.000003 -0.030001 -0.205234
128 -0.000028 -0.030739 -0.207425
129 0.000092 -0.030608 -0.210141
130 0.000174 -0.030972 -0.209664
131 -0.000075 -0.028577 -0.196900
132 -0.000218 -0.029019 -0.195801
133 -0.451682 0.542400 -0.956243
----------------------------------------
Tot -0.402272 -0.375945 -0.665047
----------------------------------------
Max 1.807182
Res 0.233062 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.110188 constrained
Stress-tensor-Voigt (kbar): -18.66 -17.78 -9.71 0.30 0.02 0.46
(Free)E + p*V (eV/cell) -117929.6690
Target enthalpy (eV/cell) -117980.5681
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.851 -0.028 1.629 1.899 1.670 -0.077 -0.140 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.743 1.845 -0.026 1.636 1.891 1.657 -0.077 -0.134 -0.078
0.006 0.006 0.003 0.006 0.007
3 6.745 1.845 -0.026 1.664 1.907 1.616 -0.075 -0.138 -0.076
0.006 0.006 0.003 0.006 0.007
4 6.734 1.825 -0.021 1.732 1.706 1.729 -0.089 -0.082 -0.092
0.007 0.005 0.004 0.006 0.005
5 6.725 1.850 -0.025 1.635 1.900 1.620 -0.075 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.769 1.851 -0.030 1.629 1.910 1.669 -0.077 -0.139 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.760 1.848 -0.028 1.625 1.921 1.661 -0.071 -0.145 -0.080
0.006 0.006 0.004 0.006 0.006
8 6.749 1.848 -0.027 1.648 1.908 1.633 -0.079 -0.137 -0.072
0.007 0.006 0.004 0.006 0.006
9 6.765 1.817 -0.022 1.739 1.747 1.732 -0.099 -0.088 -0.087
0.004 0.007 0.003 0.004 0.008
10 6.756 1.856 -0.030 1.670 1.900 1.624 -0.078 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.728 1.855 -0.027 1.647 1.889 1.619 -0.074 -0.134 -0.075
0.006 0.006 0.004 0.006 0.007
12 6.782 1.804 -0.015 1.717 1.772 1.738 -0.084 -0.085 -0.092
0.009 0.004 0.004 0.004 0.005
25 6.790 1.861 -0.040 1.748 1.746 1.744 -0.099 -0.106 -0.096
0.006 0.008 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.738 1.766 1.744 -0.098 -0.109 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.795 1.872 -0.046 1.756 1.744 1.744 -0.109 -0.106 -0.096
0.007 0.008 0.007 0.007 0.006
28 6.803 1.860 -0.043 1.748 1.746 1.767 -0.099 -0.106 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.821 1.860 -0.045 1.773 1.760 1.753 -0.106 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.790 1.861 -0.041 1.751 1.739 1.746 -0.098 -0.104 -0.098
0.006 0.007 0.006 0.008 0.006
31 6.807 1.860 -0.043 1.758 1.762 1.747 -0.101 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.784 1.862 -0.040 1.745 1.741 1.739 -0.098 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
33 6.794 1.859 -0.041 1.747 1.758 1.741 -0.099 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.783 1.878 -0.050 1.756 1.764 1.704 -0.104 -0.099 -0.100
0.007 0.007 0.006 0.006 0.007
35 6.811 1.860 -0.043 1.752 1.768 1.751 -0.101 -0.111 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.793 1.886 -0.055 1.792 1.743 1.712 -0.109 -0.109 -0.104
0.008 0.007 0.008 0.008 0.007
49 6.818 1.855 -0.042 1.767 1.744 1.771 -0.104 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.041 1.767 1.753 1.762 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.836 1.858 -0.046 1.781 1.760 1.768 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.854 -0.041 1.769 1.749 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.811 1.854 -0.040 1.760 1.752 1.760 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.805 1.855 -0.039 1.758 1.752 1.752 -0.101 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.756 1.758 1.760 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.808 1.857 -0.041 1.762 1.747 1.758 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.855 -0.040 1.755 1.752 1.762 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.854 1.861 -0.051 1.786 1.755 1.791 -0.113 -0.100 -0.113
0.007 0.009 0.006 0.009 0.007
59 6.816 1.856 -0.041 1.760 1.758 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.820 1.856 -0.043 1.760 1.763 1.764 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.335 0.239 1.961 1.977 1.966 1.977 1.950 0.010
0.008 0.010 0.008 0.010 0.230 0.231 0.231
14 11.131 0.320 0.249 1.958 1.974 1.965 1.975 1.947 0.011
0.008 0.011 0.009 0.011 0.227 0.235 0.232
15 11.165 0.351 0.236 1.965 1.977 1.971 1.982 1.963 0.009
0.007 0.008 0.005 0.008 0.241 0.227 0.215
16 11.149 0.336 0.241 1.960 1.980 1.970 1.971 1.967 0.008
0.007 0.010 0.009 0.009 0.213 0.233 0.238
17 11.144 0.329 0.242 1.966 1.972 1.968 1.978 1.964 0.009
0.009 0.010 0.007 0.008 0.233 0.233 0.216
18 11.128 0.329 0.239 1.957 1.977 1.968 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.213 0.230 0.228
19 11.130 0.320 0.250 1.950 1.974 1.962 1.973 1.952 0.011
0.010 0.011 0.010 0.011 0.232 0.233 0.231
20 11.137 0.323 0.245 1.970 1.976 1.971 1.977 1.957 0.008
0.007 0.009 0.007 0.009 0.225 0.232 0.219
21 11.140 0.327 0.247 1.940 1.973 1.964 1.976 1.964 0.010
0.009 0.011 0.009 0.011 0.236 0.234 0.227
22 11.220 0.178 0.396 1.981 1.976 1.976 1.968 1.974 0.005
0.007 0.006 0.007 0.007 0.242 0.251 0.247
23 11.131 0.315 0.251 1.950 1.974 1.964 1.972 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.231
24 11.200 0.355 0.257 1.968 1.979 1.974 1.976 1.962 0.007
0.006 0.008 0.005 0.008 0.240 0.227 0.228
37 11.212 0.399 0.209 1.977 1.980 1.973 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.223 0.229 0.239
38 11.186 0.363 0.223 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.229
39 11.163 0.277 0.281 1.977 1.978 1.970 1.976 1.972 0.004
0.004 0.006 0.006 0.006 0.234 0.236 0.236
40 11.192 0.383 0.213 1.974 1.979 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.226 0.229
41 11.202 0.394 0.207 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.225 0.233
42 11.198 0.385 0.212 1.975 1.980 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.223 0.231
43 11.184 0.367 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.233
44 11.220 0.407 0.207 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.230 0.227
45 11.178 0.353 0.228 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
46 11.190 0.375 0.218 1.973 1.978 1.974 1.978 1.975 0.006
0.006 0.007 0.005 0.006 0.229 0.226 0.233
47 11.206 0.397 0.208 1.973 1.979 1.975 1.979 1.978 0.006
0.005 0.008 0.006 0.006 0.223 0.224 0.239
48 11.198 0.255 0.323 1.977 1.974 1.962 1.976 1.977 0.006
0.005 0.005 0.005 0.004 0.244 0.249 0.236
61 11.168 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.174 0.321 0.245 1.976 1.980 1.973 1.980 1.975 0.005
0.004 0.006 0.004 0.006 0.232 0.234 0.232
63 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.176 0.332 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.136 0.308 0.244 1.976 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.217 0.227
67 11.173 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.230
68 11.181 0.348 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.180 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
70 11.175 0.334 0.238 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
72 11.176 0.349 0.226 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.232
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.246 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.962 0.521 0.033 0.190 0.244 0.196 0.104 0.059 0.111
0.122 0.091 0.058 0.107 0.126
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1409 MB
siesta: ==============================
Begin CG move = 56
==============================
outcoor: Atomic coordinates (fractional):
0.47748738 0.41792015 0.37797339 1 1 O
0.48052666 0.92026293 0.37446349 1 2 O
0.98626774 0.16769813 0.37525333 1 3 O
1.01482092 0.66114719 0.37989542 1 4 O
0.65001332 0.16911052 0.37606700 1 5 O
0.65142090 0.67510634 0.38028345 1 6 O
0.81515210 0.42345001 0.38030154 1 7 O
0.81889977 0.91943628 0.37561614 1 8 O
0.14694613 0.44398242 0.37671933 1 9 O
0.14992206 0.91733184 0.37968777 1 10 O
0.31467291 0.17163705 0.37674439 1 11 O
0.32327813 0.66504366 0.38552873 1 12 O
0.64869191 0.33847585 0.36868050 2 13 Zn
0.65039449 0.83835452 0.36733691 2 14 Zn
0.97867229 0.33667801 0.36987435 2 15 Zn
0.98588884 0.83980257 0.36683880 2 16 Zn
0.31583096 0.33663748 0.36491131 2 17 Zn
0.31344809 0.82961430 0.36943879 2 18 Zn
0.48200256 0.08801275 0.36615550 2 19 Zn
0.48749654 0.58680030 0.36982655 2 20 Zn
0.15244759 0.07992773 0.36710438 2 21 Zn
0.03528794 0.56342593 0.34386135 2 22 Zn
0.81751253 0.08738679 0.36556007 2 23 Zn
0.80802582 0.58858401 0.37073795 2 24 Zn
0.65185211 0.33024924 0.32486744 1 25 O
0.65399054 0.82982807 0.32337344 1 26 O
0.98726222 0.34618391 0.32622438 1 27 O
0.98460603 0.82842565 0.32428342 1 28 O
0.31628690 0.33020219 0.32283611 1 29 O
0.31467167 0.82952092 0.32560787 1 30 O
0.48439003 0.08199380 0.32243116 1 31 O
0.48802531 0.58355681 0.32570237 1 32 O
0.14953847 0.08356389 0.32298501 1 33 O
0.15240440 0.58297669 0.31154003 1 34 O
0.82105739 0.08536145 0.32230888 1 35 O
0.82912380 0.58190869 0.32628930 1 36 O
0.81564408 0.41205872 0.30941326 2 37 Zn
0.81813793 0.91617768 0.30997066 2 38 Zn
0.15323028 0.40395664 0.30722942 2 39 Zn
0.15198107 0.91418526 0.30965957 2 40 Zn
0.48581607 0.41420903 0.31075717 2 41 Zn
0.48306128 0.91237732 0.31142731 2 42 Zn
0.65116441 0.16390303 0.30933370 2 43 Zn
0.65192564 0.66304924 0.30952431 2 44 Zn
0.31734536 0.16196833 0.30886295 2 45 Zn
0.33255259 0.67039948 0.30815197 2 46 Zn
0.98574768 0.17081995 0.30981447 2 47 Zn
0.96770797 0.67700124 0.30456727 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17322413 0.58706978 0.39043766 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 57
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.7588 D
Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.5638 -117980.3575 -117980.4381 0.0436 -5.0994
Dipole moment in unit cell = -0.0000 0.0000 -34.9085 D
Electric field for dipole correction = 0.000000 -0.000000 0.009649 Ry/Bohr/e
siesta: 2 -118123.4191 -117976.7461 -117976.8334 2.8764 -2.4152
Dipole moment in unit cell = -0.0000 0.0000 -7.0529 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 3 -117980.5220 -117980.3476 -117980.4163 0.0292 -5.0810
Dipole moment in unit cell = -0.0000 0.0000 -7.1794 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 4 -117980.5176 -117980.3443 -117980.4295 0.0288 -5.0708
Dipole moment in unit cell = -0.0000 0.0000 -7.2959 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 5 -117980.5172 -117980.3437 -117980.4262 0.0278 -5.0612
Dipole moment in unit cell = -0.0000 0.0000 -7.3273 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 6 -117980.5163 -117980.3518 -117980.4319 0.0259 -5.0627
Dipole moment in unit cell = -0.0000 0.0000 -7.2563 D
Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e
siesta: 7 -117980.5141 -117980.3837 -117980.4633 0.0228 -5.0830
Dipole moment in unit cell = -0.0000 0.0000 -7.4019 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 8 -117980.5145 -117980.4324 -117980.5143 0.0140 -5.0885
Dipole moment in unit cell = -0.0000 0.0000 -7.4484 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 9 -117980.5144 -117980.4452 -117980.5252 0.0134 -5.0852
Dipole moment in unit cell = -0.0000 0.0000 -7.4465 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 10 -117980.5132 -117980.4524 -117980.5320 0.0062 -5.0836
Dipole moment in unit cell = -0.0000 0.0000 -7.4344 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 11 -117980.5120 -117980.4650 -117980.5449 0.0081 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.4237 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 12 -117980.5114 -117980.4756 -117980.5563 0.0032 -5.0772
Dipole moment in unit cell = -0.0000 0.0000 -7.4234 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 13 -117980.5114 -117980.4775 -117980.5582 0.0038 -5.0762
Dipole moment in unit cell = -0.0000 0.0000 -7.3947 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 14 -117980.5116 -117980.4840 -117980.5646 0.0026 -5.0769
Dipole moment in unit cell = -0.0000 0.0000 -7.3824 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 15 -117980.5117 -117980.4883 -117980.5688 0.0023 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.3733 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 16 -117980.5117 -117980.4923 -117980.5728 0.0020 -5.0755
Dipole moment in unit cell = -0.0000 0.0000 -7.3595 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: 17 -117980.5117 -117980.4980 -117980.5785 0.0015 -5.0754
Dipole moment in unit cell = -0.0000 0.0000 -7.3607 D
Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e
siesta: 18 -117980.5117 -117980.4999 -117980.5805 0.0013 -5.0747
Dipole moment in unit cell = -0.0000 0.0000 -7.3609 D
Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e
siesta: 19 -117980.5117 -117980.5021 -117980.5826 0.0012 -5.0747
Dipole moment in unit cell = -0.0000 0.0000 -7.3642 D
Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e
siesta: 20 -117980.5117 -117980.5028 -117980.5834 0.0012 -5.0743
Dipole moment in unit cell = -0.0000 0.0000 -7.3669 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 21 -117980.5117 -117980.5039 -117980.5844 0.0006 -5.0737
Dipole moment in unit cell = -0.0000 0.0000 -7.3656 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 22 -117980.5117 -117980.5050 -117980.5855 0.0006 -5.0739
Dipole moment in unit cell = -0.0000 0.0000 -7.3656 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 23 -117980.5117 -117980.5056 -117980.5861 0.0005 -5.0739
Dipole moment in unit cell = -0.0000 0.0000 -7.3657 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 24 -117980.5117 -117980.5069 -117980.5874 0.0005 -5.0739
Dipole moment in unit cell = -0.0000 0.0000 -7.3667 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: E_KS(eV) = -117980.5080
siesta: Atomic forces (eV/Ang):
1 0.076168 0.196222 -0.026207
2 0.035729 -0.113794 -0.035237
3 0.013622 0.320597 0.076047
4 0.146582 -0.285576 -0.125349
5 0.105006 -0.041291 -0.053028
6 -0.406166 0.177238 0.037620
7 0.174970 -0.142068 -0.118867
8 -0.088389 0.140332 0.046116
9 0.282008 0.022069 -0.081205
10 0.164938 -0.130218 -0.070816
11 -0.025851 0.072841 -0.214089
12 -0.550914 -0.065738 0.345150
13 0.186493 -0.041713 0.122175
14 -0.030878 -0.076672 0.055478
15 -0.163082 -0.148562 0.192206
16 0.141340 -0.387533 0.304841
17 0.029063 0.119542 0.454215
18 0.034924 0.174192 0.032799
19 0.017330 0.071004 0.004856
20 0.250246 -0.083902 -0.138623
21 -0.051874 -0.074171 0.176812
22 0.723823 -1.119904 0.867661
23 -0.072319 -0.071895 0.217859
24 -0.141981 -0.253585 0.570944
25 0.048515 0.167097 -0.314334
26 -0.075396 -0.183492 0.005197
27 -0.177204 -0.245297 -0.193657
28 0.060256 0.177463 -0.104380
29 0.232067 -0.077493 0.019086
30 0.049372 -0.096600 -0.066053
31 -0.007414 -0.034996 0.065231
32 -0.024843 -0.097839 -0.159612
33 0.059030 -0.224451 0.026131
34 -0.412463 0.211939 0.752660
35 -0.126986 -0.090532 -0.064745
36 0.031406 -0.110070 -0.183883
37 -0.044124 -0.008887 0.168539
38 -0.002803 0.127682 -0.111882
39 0.096409 0.065576 0.164238
40 -0.076443 -0.099789 0.046446
41 -0.066732 0.007755 -0.033596
42 0.087816 0.009692 -0.244693
43 -0.047355 0.131616 -0.199772
44 -0.031064 0.049949 -0.005073
45 0.075197 0.150649 -0.058598
46 -0.503994 -0.077585 0.057888
47 -0.030215 0.368143 -0.117131
48 0.087368 0.792205 0.258051
49 0.028679 0.128999 0.567722
50 0.101903 -0.126411 0.431902
51 -0.085154 -0.332592 -0.909416
52 -0.051359 -0.091628 0.453017
53 0.049757 0.068698 0.690949
54 -0.047190 -0.105656 0.687488
55 0.036506 0.073825 0.529414
56 0.177851 -0.148664 0.911912
57 0.022648 0.198387 0.689784
58 -0.299970 0.135999 -1.590367
59 -0.056217 0.024543 0.451803
60 0.280890 0.156022 0.121124
61 -0.049887 0.053900 0.139690
62 -0.167217 -0.054945 -0.240801
63 0.030781 -0.026301 0.155383
64 -0.081629 -0.039091 -0.019257
65 0.030012 0.067723 0.090556
66 0.232996 -0.052853 0.409869
67 0.064357 -0.070904 -0.098315
68 0.119933 0.001901 -0.091608
69 0.077203 -0.124924 -0.215603
70 -0.013279 0.242679 -0.274415
71 -0.135550 -0.139543 -0.077908
72 -0.092981 0.127249 0.004388
73 0.016030 -0.002594 -0.049829
74 0.021598 0.007254 0.042168
75 0.001177 0.008576 -0.071322
76 0.021700 0.010965 -0.034912
77 -0.012438 -0.005961 -0.038235
78 -0.038375 0.023170 0.041864
79 -0.000418 0.016413 -0.013665
80 -0.025234 -0.004445 -0.022704
81 -0.021169 0.028144 0.011587
82 0.006831 -0.030340 0.046363
83 0.024938 0.023411 0.013605
84 0.020405 -0.027837 0.014072
85 -0.000280 0.027668 0.097281
86 0.003569 0.046774 0.037747
87 0.008760 0.037152 0.110599
88 0.019844 0.053901 0.100791
89 -0.010566 0.022315 0.114660
90 -0.026373 0.046367 0.080805
91 0.012026 -0.040812 -0.103325
92 0.021636 -0.010184 -0.111279
93 -0.004919 -0.040921 -0.125013
94 -0.012397 -0.005138 -0.106990
95 -0.008082 -0.022567 -0.101271
96 -0.009973 -0.001946 -0.086033
97 -0.002905 0.023029 0.149103
98 -0.003740 0.016679 0.158558
99 0.000237 0.025434 0.154943
100 -0.000652 0.019970 0.168885
101 0.003244 0.023946 0.150640
102 0.006052 0.018722 0.160455
103 0.004080 -0.012400 0.019644
104 0.004923 -0.021521 0.016822
105 -0.000278 -0.015554 0.011038
106 0.000749 -0.021014 0.007963
107 -0.003332 -0.011184 0.020109
108 -0.004483 -0.019415 0.015174
109 -0.000533 -0.170817 -0.165760
110 0.000114 -0.171005 -0.170406
111 0.002311 -0.169117 -0.167924
112 0.003598 -0.168646 -0.174726
113 -0.002896 -0.167612 -0.168257
114 -0.004702 -0.170113 -0.175564
115 -0.000636 0.065964 -0.204201
116 -0.000291 0.074366 -0.206199
117 -0.003263 0.066277 -0.201650
118 -0.003576 0.070791 -0.203684
119 0.003552 0.063685 -0.202344
120 0.002021 0.072733 -0.200813
121 -0.000031 0.067651 -0.342939
122 -0.000137 0.066051 -0.339008
123 0.000701 0.068826 -0.336573
124 0.001320 0.066882 -0.334985
125 -0.000714 0.067737 -0.350115
126 -0.000913 0.064314 -0.349621
127 -0.000009 -0.030037 -0.205390
128 -0.000040 -0.030753 -0.207591
129 0.000088 -0.030669 -0.210300
130 0.000169 -0.031010 -0.209831
131 -0.000065 -0.028623 -0.197056
132 -0.000201 -0.029041 -0.195973
133 -0.510101 0.380682 -0.990747
----------------------------------------
Tot -0.277782 -0.678861 -0.466632
----------------------------------------
Max 1.590367
Res 0.218967 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.119904 constrained
Stress-tensor-Voigt (kbar): -18.54 -17.62 -9.46 0.22 -0.01 0.45
(Free)E + p*V (eV/cell) -117930.2816
Target enthalpy (eV/cell) -117980.5885
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.852 -0.029 1.629 1.901 1.669 -0.077 -0.141 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.743 1.845 -0.026 1.637 1.892 1.656 -0.077 -0.134 -0.078
0.006 0.006 0.003 0.006 0.007
3 6.746 1.845 -0.026 1.663 1.908 1.617 -0.075 -0.138 -0.076
0.006 0.006 0.003 0.006 0.007
4 6.737 1.827 -0.023 1.736 1.699 1.734 -0.091 -0.081 -0.093
0.007 0.006 0.004 0.006 0.005
5 6.726 1.850 -0.025 1.635 1.900 1.620 -0.075 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.766 1.851 -0.030 1.627 1.910 1.668 -0.076 -0.139 -0.074
0.006 0.006 0.004 0.006 0.006
7 6.759 1.847 -0.028 1.625 1.922 1.661 -0.072 -0.145 -0.079
0.006 0.006 0.004 0.006 0.006
8 6.749 1.848 -0.027 1.647 1.908 1.633 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.763 1.817 -0.022 1.737 1.741 1.736 -0.099 -0.087 -0.088
0.004 0.007 0.003 0.004 0.008
10 6.757 1.856 -0.030 1.671 1.901 1.624 -0.078 -0.141 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.729 1.855 -0.027 1.647 1.890 1.620 -0.074 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
12 6.784 1.803 -0.015 1.721 1.765 1.745 -0.085 -0.083 -0.094
0.009 0.004 0.004 0.004 0.005
25 6.790 1.861 -0.040 1.748 1.746 1.744 -0.099 -0.106 -0.096
0.006 0.008 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.739 1.765 1.744 -0.098 -0.109 -0.098
0.006 0.007 0.005 0.008 0.006
27 6.793 1.871 -0.046 1.756 1.743 1.743 -0.108 -0.105 -0.096
0.007 0.008 0.006 0.007 0.006
28 6.801 1.860 -0.043 1.747 1.746 1.766 -0.099 -0.106 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.820 1.860 -0.045 1.774 1.759 1.752 -0.106 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.789 1.861 -0.041 1.751 1.738 1.747 -0.098 -0.104 -0.098
0.006 0.007 0.006 0.008 0.006
31 6.806 1.860 -0.043 1.757 1.761 1.746 -0.101 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.784 1.862 -0.040 1.745 1.740 1.741 -0.098 -0.103 -0.095
0.006 0.008 0.006 0.007 0.006
33 6.793 1.859 -0.040 1.746 1.758 1.741 -0.099 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.786 1.880 -0.051 1.761 1.754 1.710 -0.105 -0.096 -0.101
0.007 0.007 0.006 0.007 0.007
35 6.810 1.860 -0.043 1.752 1.768 1.750 -0.101 -0.111 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.787 1.883 -0.053 1.786 1.739 1.712 -0.107 -0.107 -0.104
0.007 0.007 0.007 0.007 0.007
49 6.818 1.855 -0.042 1.766 1.745 1.771 -0.104 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.817 1.855 -0.041 1.767 1.753 1.761 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.837 1.858 -0.046 1.781 1.760 1.768 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.770 1.749 1.763 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.810 1.854 -0.040 1.760 1.752 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.806 1.855 -0.040 1.759 1.752 1.753 -0.101 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.760 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.808 1.857 -0.041 1.762 1.747 1.758 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.808 1.855 -0.040 1.755 1.752 1.761 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.852 1.860 -0.050 1.785 1.755 1.789 -0.112 -0.101 -0.113
0.007 0.009 0.006 0.009 0.007
59 6.816 1.856 -0.041 1.760 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.821 1.856 -0.043 1.761 1.763 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.334 0.240 1.961 1.977 1.966 1.976 1.950 0.010
0.008 0.010 0.008 0.010 0.230 0.231 0.231
14 11.133 0.322 0.248 1.958 1.974 1.965 1.975 1.947 0.011
0.008 0.011 0.009 0.011 0.227 0.235 0.232
15 11.165 0.351 0.235 1.965 1.977 1.971 1.982 1.963 0.009
0.007 0.009 0.005 0.008 0.241 0.228 0.215
16 11.150 0.337 0.241 1.960 1.980 1.970 1.971 1.967 0.008
0.007 0.010 0.009 0.009 0.212 0.233 0.238
17 11.145 0.331 0.241 1.966 1.972 1.968 1.978 1.964 0.009
0.009 0.010 0.007 0.008 0.233 0.233 0.216
18 11.129 0.329 0.238 1.957 1.977 1.968 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.213 0.231 0.228
19 11.131 0.321 0.249 1.950 1.974 1.962 1.973 1.953 0.011
0.010 0.011 0.010 0.011 0.232 0.233 0.231
20 11.138 0.327 0.243 1.970 1.977 1.971 1.977 1.958 0.008
0.007 0.009 0.007 0.009 0.225 0.232 0.219
21 11.141 0.329 0.246 1.941 1.973 1.964 1.976 1.964 0.010
0.009 0.011 0.009 0.011 0.235 0.235 0.227
22 11.224 0.195 0.391 1.981 1.975 1.974 1.967 1.975 0.005
0.007 0.006 0.007 0.007 0.240 0.248 0.246
23 11.132 0.316 0.251 1.950 1.974 1.964 1.972 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.231
24 11.199 0.356 0.254 1.968 1.979 1.974 1.977 1.962 0.007
0.006 0.008 0.005 0.008 0.240 0.229 0.227
37 11.212 0.402 0.207 1.977 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.228 0.239
38 11.187 0.366 0.221 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.229
39 11.163 0.276 0.282 1.977 1.978 1.970 1.976 1.972 0.004
0.004 0.006 0.006 0.006 0.232 0.237 0.236
40 11.193 0.385 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.226 0.228
41 11.202 0.395 0.207 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.225 0.233
42 11.198 0.385 0.212 1.975 1.980 1.975 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.231
43 11.185 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.233
44 11.220 0.407 0.206 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.229 0.228
45 11.180 0.357 0.226 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.235
46 11.188 0.372 0.220 1.973 1.978 1.974 1.978 1.975 0.006
0.006 0.007 0.005 0.006 0.229 0.226 0.233
47 11.205 0.397 0.208 1.973 1.979 1.975 1.979 1.977 0.006
0.005 0.008 0.006 0.006 0.224 0.224 0.239
48 11.199 0.256 0.321 1.977 1.974 1.963 1.976 1.977 0.006
0.005 0.005 0.005 0.004 0.243 0.250 0.236
61 11.168 0.330 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.175 0.322 0.245 1.976 1.980 1.973 1.980 1.975 0.005
0.004 0.006 0.004 0.006 0.232 0.234 0.232
63 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.176 0.332 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.136 0.307 0.244 1.976 1.979 1.975 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.227 0.217 0.228
67 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.230
68 11.181 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.231 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
70 11.175 0.335 0.237 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.176 0.349 0.226 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.232
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.958 0.523 0.033 0.192 0.242 0.198 0.103 0.061 0.108
0.120 0.089 0.060 0.104 0.124
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 18. Mean atomic displacement = 0.0328
* Maximum dynamic memory allocated = 1412 MB
siesta: ==============================
Begin CG move = 57
==============================
outcoor: Atomic coordinates (fractional):
0.47715882 0.41830749 0.37775389 1 1 O
0.48084471 0.92023738 0.37418051 1 2 O
0.98631344 0.16862026 0.37519899 1 3 O
1.01492996 0.66042594 0.37963129 1 4 O
0.65036254 0.16865854 0.37605571 1 5 O
0.64909114 0.67598357 0.38026989 1 6 O
0.81567001 0.42319033 0.38041129 1 7 O
0.81822626 0.91969946 0.37554370 1 8 O
0.14785811 0.44419457 0.37603458 1 9 O
0.14970591 0.91705484 0.37947118 1 10 O
0.31410175 0.17209797 0.37649643 1 11 O
0.32379393 0.66597996 0.38608015 1 12 O
0.64939553 0.33808556 0.36888022 2 13 Zn
0.65028272 0.83787945 0.36740637 2 14 Zn
0.97712009 0.33616274 0.37013568 2 15 Zn
0.98556969 0.83817074 0.36679993 2 16 Zn
0.31573393 0.33683826 0.36484599 2 17 Zn
0.31319390 0.83034713 0.36944814 2 18 Zn
0.48165764 0.08865257 0.36608297 2 19 Zn
0.48820013 0.58640269 0.36978385 2 20 Zn
0.15225803 0.07937419 0.36721239 2 21 Zn
0.02622233 0.55595184 0.34391301 2 22 Zn
0.81717098 0.08687900 0.36564503 2 23 Zn
0.80571884 0.58772069 0.37145171 2 24 Zn
0.65202986 0.33079777 0.32466591 1 25 O
0.65415865 0.82927564 0.32333161 1 26 O
0.98652954 0.34623796 0.32610792 1 27 O
0.98429438 0.82930747 0.32397165 1 28 O
0.31742243 0.32916844 0.32251049 1 29 O
0.31462218 0.82971161 0.32551873 1 30 O
0.48456206 0.08203670 0.32249854 1 31 O
0.48837874 0.58333613 0.32555265 1 32 O
0.14992607 0.08300097 0.32298806 1 33 O
0.15028950 0.58399189 0.31231886 1 34 O
0.82037450 0.08509764 0.32226764 1 35 O
0.83086664 0.58133249 0.32616611 1 36 O
0.81538167 0.41144139 0.30940318 2 37 Zn
0.81797709 0.91716907 0.30974926 2 38 Zn
0.15371662 0.40450274 0.30737885 2 39 Zn
0.15174140 0.91405465 0.30970696 2 40 Zn
0.48576253 0.41416777 0.31062950 2 41 Zn
0.48342067 0.91242079 0.31141643 2 42 Zn
0.65096573 0.16436815 0.30920362 2 43 Zn
0.65175321 0.66340227 0.30949899 2 44 Zn
0.31764627 0.16168509 0.30872661 2 45 Zn
0.33010573 0.67000051 0.30836925 2 46 Zn
0.98574945 0.17207230 0.30968764 2 47 Zn
0.96739360 0.68128173 0.30434370 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17185094 0.58853553 0.38836689 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 58
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -8.4702 D
Electric field for dipole correction = 0.000000 -0.000000 0.002341 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.8139 -117980.9501 -117981.0307 0.2068 -5.0285
Dipole moment in unit cell = 0.0000 -0.0000 2.0518 D
Electric field for dipole correction = -0.000000 0.000000 -0.000567 Ry/Bohr/e
siesta: 2 -117991.2612 -117979.9944 -117980.0764 0.2589 -4.0342
Dipole moment in unit cell = -0.0000 0.0000 -7.6794 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 3 -117980.8001 -117980.9377 -117980.9741 0.0891 -5.1213
Dipole moment in unit cell = -0.0000 0.0000 -7.8147 D
Electric field for dipole correction = 0.000000 -0.000000 0.002160 Ry/Bohr/e
siesta: 4 -117980.7879 -117980.9390 -117981.0292 0.0797 -5.1112
Dipole moment in unit cell = -0.0000 0.0000 -7.6152 D
Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e
siesta: 5 -117980.7989 -117980.9334 -117981.0200 0.0889 -5.1272
Dipole moment in unit cell = -0.0000 0.0000 -7.6611 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 6 -117980.7758 -117980.9214 -117981.0117 0.0645 -5.1260
Dipole moment in unit cell = -0.0000 0.0000 -7.3061 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 7 -117980.7931 -117980.8824 -117980.9676 0.0685 -5.1446
Dipole moment in unit cell = -0.0000 0.0000 -7.5404 D
Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e
siesta: 8 -117980.7751 -117980.8553 -117980.9415 0.1132 -5.1166
Dipole moment in unit cell = -0.0000 0.0000 -7.4407 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 9 -117980.7716 -117980.8172 -117980.8972 0.0295 -5.1185
Dipole moment in unit cell = -0.0000 0.0000 -7.4523 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 10 -117980.7723 -117980.8007 -117980.8813 0.0643 -5.1111
Dipole moment in unit cell = -0.0000 0.0000 -7.4147 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 11 -117980.7697 -117980.7714 -117980.8528 0.0503 -5.1067
Dipole moment in unit cell = -0.0000 0.0000 -7.4328 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 12 -117980.7690 -117980.7603 -117980.8421 0.0596 -5.1006
Dipole moment in unit cell = -0.0000 0.0000 -7.5046 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 13 -117980.7653 -117980.7519 -117980.8344 0.0391 -5.0935
Dipole moment in unit cell = -0.0000 0.0000 -7.5464 D
Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e
siesta: 14 -117980.7639 -117980.7461 -117980.8276 0.0362 -5.0877
Dipole moment in unit cell = -0.0000 0.0000 -7.6049 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 15 -117980.7621 -117980.7458 -117980.8277 0.0143 -5.0848
Dipole moment in unit cell = -0.0000 0.0000 -7.5964 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 16 -117980.7616 -117980.7446 -117980.8265 0.0137 -5.0868
Dipole moment in unit cell = -0.0000 0.0000 -7.6042 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 17 -117980.7614 -117980.7455 -117980.8276 0.0163 -5.0858
Dipole moment in unit cell = -0.0000 0.0000 -7.5794 D
Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e
siesta: 18 -117980.7612 -117980.7449 -117980.8271 0.0176 -5.0915
Dipole moment in unit cell = -0.0000 0.0000 -7.5719 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: 19 -117980.7596 -117980.7466 -117980.8288 0.0096 -5.1056
Dipole moment in unit cell = -0.0000 0.0000 -7.5897 D
Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e
siesta: 20 -117980.7590 -117980.7470 -117980.8298 0.0167 -5.1074
Dipole moment in unit cell = -0.0000 0.0000 -7.6180 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 21 -117980.7588 -117980.7463 -117980.8293 0.0080 -5.1058
Dipole moment in unit cell = -0.0000 0.0000 -7.6189 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 22 -117980.7588 -117980.7481 -117980.8308 0.0081 -5.1090
Dipole moment in unit cell = -0.0000 0.0000 -7.6427 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 23 -117980.7587 -117980.7480 -117980.8306 0.0039 -5.1054
Dipole moment in unit cell = -0.0000 0.0000 -7.6437 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 24 -117980.7587 -117980.7509 -117980.8332 0.0049 -5.1076
Dipole moment in unit cell = -0.0000 0.0000 -7.6495 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 25 -117980.7586 -117980.7520 -117980.8343 0.0030 -5.1067
Dipole moment in unit cell = -0.0000 0.0000 -7.6352 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 26 -117980.7585 -117980.7536 -117980.8359 0.0023 -5.1071
Dipole moment in unit cell = -0.0000 0.0000 -7.6432 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 27 -117980.7584 -117980.7537 -117980.8363 0.0028 -5.1047
Dipole moment in unit cell = -0.0000 0.0000 -7.6264 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 28 -117980.7584 -117980.7536 -117980.8361 0.0018 -5.1061
Dipole moment in unit cell = -0.0000 0.0000 -7.6251 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 29 -117980.7585 -117980.7541 -117980.8367 0.0017 -5.1059
Dipole moment in unit cell = -0.0000 0.0000 -7.6206 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 30 -117980.7585 -117980.7552 -117980.8378 0.0014 -5.1051
Dipole moment in unit cell = -0.0000 0.0000 -7.6191 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 31 -117980.7585 -117980.7558 -117980.8385 0.0012 -5.1051
Dipole moment in unit cell = -0.0000 0.0000 -7.6194 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 32 -117980.7585 -117980.7572 -117980.8399 0.0007 -5.1052
Dipole moment in unit cell = -0.0000 0.0000 -7.6210 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 33 -117980.7585 -117980.7571 -117980.8397 0.0008 -5.1049
Dipole moment in unit cell = -0.0000 0.0000 -7.6202 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 34 -117980.7586 -117980.7577 -117980.8403 0.0004 -5.1047
Dipole moment in unit cell = -0.0000 0.0000 -7.6201 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: E_KS(eV) = -117980.7577
siesta: Atomic forces (eV/Ang):
1 0.196653 0.069810 -0.001706
2 -0.017663 -0.001396 -0.012938
3 -0.004400 0.057043 0.054928
4 -0.345354 -0.044460 -0.278242
5 0.035274 0.028217 -0.028100
6 -0.105897 0.049601 0.117368
7 0.065418 -0.104442 -0.057603
8 0.107237 -0.015437 0.044055
9 0.085960 -0.225133 -0.141579
10 0.047022 -0.156703 -0.046491
11 -0.013380 0.018896 -0.173892
12 -0.459825 -0.039431 0.135594
13 0.017959 0.006180 0.117627
14 -0.004451 0.125154 -0.037671
15 -0.021507 -0.089266 0.070735
16 0.077852 -0.141054 0.264853
17 0.025331 0.105620 0.345361
18 0.122217 -0.058478 0.040129
19 0.042219 -0.086888 0.008902
20 -0.052051 0.046164 -0.134019
21 -0.101469 0.092610 0.099205
22 0.687072 -0.780791 0.340013
23 0.080296 0.059580 0.135167
24 -0.020994 0.087287 0.641409
25 -0.005327 0.079740 -0.192086
26 -0.017170 -0.070723 0.000478
27 -0.072330 -0.228790 -0.101669
28 0.025740 0.442639 0.186585
29 0.087496 0.043691 0.107244
30 0.080230 -0.093336 -0.037493
31 0.009238 -0.037766 0.018325
32 -0.111832 -0.063354 -0.145394
33 -0.056524 -0.107414 -0.006062
34 -0.439021 0.114538 0.754025
35 -0.007189 0.068788 -0.058866
36 -0.177684 -0.024544 -0.163605
37 -0.070084 0.179016 0.047344
38 -0.071017 0.172118 -0.024921
39 0.126943 0.135619 0.072133
40 -0.000017 -0.042551 0.000922
41 -0.027890 0.038549 -0.039939
42 0.041726 -0.014402 -0.216422
43 -0.030718 0.102442 -0.104748
44 0.009310 -0.076489 -0.003615
45 0.009745 0.106145 -0.012123
46 -0.501140 -0.091131 0.149894
47 -0.022086 0.004757 0.005498
48 0.183539 0.044108 0.559143
49 0.025053 0.115188 0.534148
50 0.097700 -0.123752 0.361817
51 -0.081675 -0.319051 -0.812912
52 -0.057921 -0.093285 0.441610
53 0.052749 0.063742 0.638494
54 -0.036602 -0.093402 0.682090
55 0.035755 0.069033 0.501928
56 0.189960 -0.142728 0.894254
57 0.018309 0.201277 0.679860
58 -0.281591 0.094375 -1.751777
59 -0.052418 0.012780 0.406591
60 0.254083 0.139322 0.177228
61 -0.051146 0.057491 0.127353
62 -0.164692 -0.068911 -0.221677
63 0.026934 -0.033824 0.144504
64 -0.091170 -0.030300 0.000023
65 0.035383 0.053453 0.091070
66 0.235418 -0.054154 0.420289
67 0.062327 -0.061294 -0.089540
68 0.116789 -0.007435 -0.078010
69 0.074250 -0.101430 -0.212997
70 0.006115 0.251874 -0.305725
71 -0.129435 -0.121677 -0.079068
72 -0.105326 0.116333 -0.002213
73 0.016447 -0.002537 -0.043016
74 0.022296 0.008023 0.038992
75 0.002420 0.009483 -0.069464
76 0.022846 0.011207 -0.037902
77 -0.014128 -0.003860 -0.036256
78 -0.041190 0.022364 0.036750
79 -0.000628 0.014140 -0.014075
80 -0.023608 -0.002482 -0.025914
81 -0.020128 0.025085 0.010768
82 0.003754 -0.027374 0.045785
83 0.024181 0.020439 0.011798
84 0.021918 -0.025838 0.015228
85 0.001089 0.029695 0.094496
86 0.004258 0.045290 0.038624
87 0.008827 0.038122 0.109345
88 0.019196 0.053124 0.104051
89 -0.011994 0.024593 0.112585
90 -0.026239 0.044544 0.081955
91 0.011957 -0.039262 -0.102224
92 0.022427 -0.011645 -0.110305
93 -0.005027 -0.039856 -0.123002
94 -0.011870 -0.007323 -0.108934
95 -0.007956 -0.021832 -0.100257
96 -0.011309 -0.003075 -0.086150
97 -0.002907 0.022771 0.149307
98 -0.003672 0.016802 0.157876
99 -0.000023 0.025046 0.155385
100 -0.000746 0.020382 0.168118
101 0.003542 0.023500 0.151047
102 0.006061 0.019031 0.160025
103 0.004075 -0.012659 0.019284
104 0.004845 -0.021173 0.017294
105 -0.000257 -0.015797 0.010749
106 0.000974 -0.020838 0.008025
107 -0.003320 -0.011541 0.019605
108 -0.004630 -0.019176 0.015270
109 -0.000637 -0.170865 -0.165938
110 0.000024 -0.170949 -0.170139
111 0.002423 -0.169160 -0.168116
112 0.003572 -0.168649 -0.174296
113 -0.002920 -0.167565 -0.168712
114 -0.004616 -0.170122 -0.175180
115 -0.000552 0.066351 -0.204088
116 -0.000173 0.074086 -0.206032
117 -0.003291 0.066609 -0.201508
118 -0.003709 0.070597 -0.203666
119 0.003484 0.064010 -0.202216
120 0.002016 0.072586 -0.200574
121 0.000001 0.067579 -0.342962
122 -0.000108 0.066063 -0.339169
123 0.000709 0.068701 -0.336597
124 0.001286 0.066956 -0.335111
125 -0.000751 0.067606 -0.350152
126 -0.000909 0.064369 -0.349810
127 0.000002 -0.030036 -0.205367
128 -0.000039 -0.030732 -0.207578
129 0.000091 -0.030669 -0.210288
130 0.000163 -0.030977 -0.209825
131 -0.000077 -0.028632 -0.197033
132 -0.000192 -0.029019 -0.195966
133 0.125106 0.408489 -0.323853
----------------------------------------
Tot -0.281301 -0.178040 -0.124222
----------------------------------------
Max 1.751777
Res 0.194455 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.780791 constrained
Stress-tensor-Voigt (kbar): -18.75 -18.49 -9.53 0.20 -0.22 0.30
(Free)E + p*V (eV/cell) -117929.2605
Target enthalpy (eV/cell) -117980.8403
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.850 -0.028 1.631 1.897 1.671 -0.076 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.742 1.845 -0.026 1.639 1.888 1.657 -0.077 -0.133 -0.078
0.006 0.006 0.003 0.006 0.007
3 6.747 1.844 -0.026 1.663 1.909 1.618 -0.073 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.755 1.826 -0.025 1.736 1.718 1.746 -0.092 -0.084 -0.098
0.007 0.006 0.004 0.006 0.006
5 6.729 1.850 -0.025 1.639 1.901 1.620 -0.076 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.773 1.850 -0.031 1.635 1.911 1.670 -0.077 -0.140 -0.075
0.006 0.006 0.004 0.006 0.007
7 6.769 1.846 -0.028 1.631 1.924 1.664 -0.071 -0.146 -0.080
0.006 0.006 0.004 0.006 0.007
8 6.749 1.847 -0.027 1.649 1.907 1.633 -0.078 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.772 1.818 -0.023 1.742 1.755 1.732 -0.101 -0.089 -0.089
0.004 0.007 0.003 0.004 0.009
10 6.760 1.854 -0.030 1.672 1.902 1.626 -0.078 -0.141 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.730 1.854 -0.027 1.649 1.889 1.622 -0.074 -0.134 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.779 1.804 -0.013 1.712 1.771 1.737 -0.083 -0.084 -0.092
0.008 0.004 0.004 0.004 0.005
25 6.791 1.860 -0.040 1.748 1.748 1.743 -0.099 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
26 6.793 1.859 -0.040 1.736 1.765 1.745 -0.097 -0.109 -0.099
0.006 0.007 0.005 0.008 0.006
27 6.798 1.874 -0.048 1.754 1.748 1.746 -0.109 -0.107 -0.097
0.007 0.008 0.007 0.007 0.006
28 6.808 1.860 -0.044 1.750 1.749 1.767 -0.097 -0.107 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.820 1.860 -0.045 1.770 1.761 1.752 -0.105 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.788 1.861 -0.040 1.750 1.738 1.746 -0.097 -0.104 -0.098
0.006 0.007 0.006 0.008 0.006
31 6.806 1.860 -0.043 1.757 1.758 1.748 -0.101 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.782 1.861 -0.039 1.744 1.741 1.739 -0.098 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
33 6.790 1.859 -0.040 1.744 1.755 1.741 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.785 1.875 -0.048 1.752 1.769 1.710 -0.104 -0.101 -0.100
0.007 0.007 0.006 0.006 0.007
35 6.807 1.860 -0.043 1.749 1.766 1.751 -0.100 -0.110 -0.100
0.006 0.008 0.005 0.008 0.007
36 6.790 1.885 -0.054 1.785 1.742 1.715 -0.108 -0.108 -0.104
0.008 0.007 0.008 0.007 0.007
49 6.818 1.855 -0.042 1.766 1.746 1.770 -0.104 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.762 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.835 1.857 -0.046 1.780 1.760 1.768 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.854 -0.041 1.769 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.811 1.854 -0.040 1.760 1.752 1.760 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.806 1.855 -0.040 1.759 1.752 1.753 -0.101 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
55 6.813 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.857 -0.041 1.762 1.748 1.758 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.856 -0.041 1.756 1.752 1.762 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.853 1.860 -0.050 1.784 1.756 1.790 -0.112 -0.100 -0.113
0.007 0.009 0.006 0.009 0.007
59 6.816 1.856 -0.042 1.761 1.758 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.820 1.856 -0.042 1.759 1.763 1.764 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.762 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.145 0.338 0.238 1.962 1.978 1.966 1.977 1.952 0.010
0.008 0.010 0.008 0.010 0.230 0.230 0.230
14 11.128 0.316 0.251 1.957 1.974 1.964 1.975 1.947 0.011
0.008 0.011 0.009 0.011 0.227 0.235 0.232
15 11.165 0.346 0.240 1.964 1.977 1.971 1.982 1.963 0.009
0.007 0.008 0.005 0.008 0.242 0.227 0.214
16 11.148 0.340 0.238 1.960 1.980 1.970 1.972 1.968 0.008
0.007 0.009 0.008 0.009 0.211 0.231 0.236
17 11.140 0.327 0.243 1.966 1.972 1.968 1.978 1.964 0.009
0.009 0.010 0.007 0.009 0.232 0.232 0.216
18 11.128 0.327 0.240 1.956 1.977 1.967 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.213 0.230 0.228
19 11.129 0.320 0.249 1.951 1.974 1.962 1.973 1.953 0.011
0.009 0.011 0.010 0.011 0.231 0.232 0.231
20 11.137 0.323 0.246 1.970 1.976 1.970 1.977 1.957 0.008
0.008 0.009 0.007 0.009 0.225 0.233 0.219
21 11.139 0.329 0.246 1.940 1.973 1.964 1.977 1.965 0.010
0.009 0.011 0.009 0.011 0.235 0.234 0.226
22 11.209 0.156 0.403 1.981 1.976 1.977 1.968 1.974 0.005
0.007 0.006 0.007 0.007 0.243 0.249 0.251
23 11.130 0.315 0.251 1.949 1.974 1.964 1.972 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.230
24 11.203 0.363 0.254 1.968 1.980 1.974 1.977 1.962 0.007
0.006 0.008 0.004 0.008 0.238 0.226 0.226
37 11.206 0.390 0.214 1.976 1.980 1.973 1.977 1.976 0.005
0.005 0.007 0.006 0.006 0.224 0.229 0.238
38 11.185 0.360 0.225 1.975 1.978 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.229
39 11.168 0.284 0.278 1.977 1.978 1.970 1.977 1.972 0.004
0.004 0.006 0.006 0.006 0.234 0.237 0.235
40 11.190 0.378 0.215 1.974 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.198 0.389 0.210 1.975 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.225 0.233
42 11.197 0.385 0.212 1.975 1.980 1.975 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.234 0.223 0.231
43 11.185 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.234
44 11.218 0.405 0.207 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.229 0.228
45 11.178 0.352 0.228 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
46 11.191 0.376 0.217 1.974 1.978 1.974 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.229 0.226 0.234
47 11.207 0.401 0.205 1.973 1.979 1.975 1.979 1.978 0.006
0.006 0.008 0.006 0.006 0.223 0.224 0.239
48 11.191 0.255 0.319 1.977 1.973 1.963 1.977 1.976 0.006
0.005 0.005 0.005 0.004 0.243 0.247 0.235
61 11.167 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.173 0.322 0.245 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.234 0.232
63 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.175 0.332 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.137 0.309 0.244 1.976 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.217 0.228
67 11.173 0.338 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.230
68 11.181 0.348 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.176 0.333 0.238 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.176 0.349 0.227 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.232
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.954 0.494 0.035 0.188 0.248 0.191 0.103 0.063 0.111
0.125 0.094 0.058 0.113 0.131
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1415 MB
siesta: ==============================
Begin CG move = 58
==============================
outcoor: Atomic coordinates (fractional):
0.47683025 0.41869483 0.37753440 1 1 O
0.48116276 0.92021182 0.37389753 1 2 O
0.98635914 0.16954239 0.37514464 1 3 O
1.01503900 0.65970468 0.37936717 1 4 O
0.65071175 0.16820656 0.37604441 1 5 O
0.64676137 0.67686081 0.38025633 1 6 O
0.81618791 0.42293064 0.38052104 1 7 O
0.81755275 0.91996263 0.37547126 1 8 O
0.14877010 0.44440672 0.37534982 1 9 O
0.14948976 0.91677784 0.37925460 1 10 O
0.31353059 0.17255889 0.37624847 1 11 O
0.32430974 0.66691625 0.38663157 1 12 O
0.65009915 0.33769527 0.36907995 2 13 Zn
0.65017094 0.83740439 0.36747583 2 14 Zn
0.97556789 0.33564747 0.37039701 2 15 Zn
0.98525053 0.83653891 0.36676106 2 16 Zn
0.31563690 0.33703905 0.36478066 2 17 Zn
0.31293972 0.83107997 0.36945750 2 18 Zn
0.48131272 0.08929239 0.36601044 2 19 Zn
0.48890372 0.58600507 0.36974114 2 20 Zn
0.15206847 0.07882066 0.36732040 2 21 Zn
0.01715672 0.54847775 0.34396466 2 22 Zn
0.81682944 0.08637121 0.36572998 2 23 Zn
0.80341185 0.58685736 0.37216547 2 24 Zn
0.65220760 0.33134630 0.32446438 1 25 O
0.65432677 0.82872322 0.32328979 1 26 O
0.98579686 0.34629201 0.32599147 1 27 O
0.98398274 0.83018929 0.32365989 1 28 O
0.31855797 0.32813470 0.32218486 1 29 O
0.31457269 0.82990229 0.32542958 1 30 O
0.48473410 0.08207959 0.32256591 1 31 O
0.48873218 0.58311545 0.32540293 1 32 O
0.15031368 0.08243806 0.32299111 1 33 O
0.14817460 0.58500709 0.31309769 1 34 O
0.81969162 0.08483383 0.32222640 1 35 O
0.83260948 0.58075629 0.32604293 1 36 O
0.81511926 0.41082406 0.30939310 2 37 Zn
0.81781624 0.91816045 0.30952785 2 38 Zn
0.15420296 0.40504884 0.30752827 2 39 Zn
0.15150173 0.91392404 0.30975434 2 40 Zn
0.48570899 0.41412652 0.31050183 2 41 Zn
0.48378006 0.91246425 0.31140554 2 42 Zn
0.65076705 0.16483327 0.30907355 2 43 Zn
0.65158078 0.66375530 0.30947366 2 44 Zn
0.31794717 0.16140185 0.30859027 2 45 Zn
0.32765887 0.66960154 0.30858652 2 46 Zn
0.98575122 0.17332465 0.30956082 2 47 Zn
0.96707923 0.68556222 0.30412013 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17047776 0.59000127 0.38629611 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 59
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -8.3344 D
Electric field for dipole correction = 0.000000 -0.000000 0.002304 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.8217 -117981.0042 -117981.0868 0.1936 -5.0871
Dipole moment in unit cell = -0.0000 0.0000 -1.4276 D
Electric field for dipole correction = 0.000000 -0.000000 0.000395 Ry/Bohr/e
siesta: 2 -117987.6061 -117980.2678 -117980.3533 0.2548 -4.5123
Dipole moment in unit cell = -0.0000 0.0000 -7.7635 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 3 -117980.8317 -117980.9839 -117981.0134 0.0994 -5.1515
Dipole moment in unit cell = -0.0000 0.0000 -7.9173 D
Electric field for dipole correction = 0.000000 -0.000000 0.002188 Ry/Bohr/e
siesta: 4 -117980.8115 -117980.9875 -117981.0816 0.0867 -5.1409
Dipole moment in unit cell = -0.0000 0.0000 -7.7281 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 5 -117980.8324 -117980.9779 -117981.0680 0.1009 -5.1542
Dipole moment in unit cell = -0.0000 0.0000 -7.8401 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: 6 -117980.7980 -117980.9471 -117981.0409 0.0796 -5.1474
Dipole moment in unit cell = -0.0000 0.0000 -7.6401 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 7 -117980.8125 -117980.8977 -117980.9836 0.0979 -5.1571
Dipole moment in unit cell = -0.0000 0.0000 -7.8276 D
Electric field for dipole correction = 0.000000 -0.000000 0.002164 Ry/Bohr/e
siesta: 8 -117980.7972 -117980.8484 -117980.9350 0.0442 -5.1320
Dipole moment in unit cell = -0.0000 0.0000 -7.7835 D
Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e
siesta: 9 -117980.7979 -117980.8219 -117980.9007 0.0838 -5.1252
Dipole moment in unit cell = -0.0000 0.0000 -7.7195 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 10 -117980.7958 -117980.8020 -117980.8850 0.0858 -5.1249
Dipole moment in unit cell = -0.0000 0.0000 -7.6956 D
Electric field for dipole correction = 0.000000 -0.000000 0.002127 Ry/Bohr/e
siesta: 11 -117980.7899 -117980.7834 -117980.8686 0.0538 -5.1235
Dipole moment in unit cell = -0.0000 0.0000 -7.7549 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 12 -117980.7877 -117980.7790 -117980.8641 0.0226 -5.1180
Dipole moment in unit cell = -0.0000 0.0000 -7.8202 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 13 -117980.7847 -117980.7730 -117980.8570 0.0187 -5.1121
Dipole moment in unit cell = -0.0000 0.0000 -7.8183 D
Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e
siesta: 14 -117980.7850 -117980.7708 -117980.8553 0.0166 -5.1134
Dipole moment in unit cell = -0.0000 0.0000 -7.7777 D
Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e
siesta: 15 -117980.7843 -117980.7683 -117980.8525 0.0386 -5.1243
Dipole moment in unit cell = -0.0000 0.0000 -7.8217 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 16 -117980.7833 -117980.7696 -117980.8542 0.0258 -5.1229
Dipole moment in unit cell = -0.0000 0.0000 -7.8412 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: 17 -117980.7827 -117980.7697 -117980.8540 0.0169 -5.1238
Dipole moment in unit cell = -0.0000 0.0000 -7.8413 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: 18 -117980.7827 -117980.7696 -117980.8537 0.0165 -5.1239
Dipole moment in unit cell = -0.0000 0.0000 -7.8519 D
Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e
siesta: 19 -117980.7822 -117980.7719 -117980.8561 0.0164 -5.1286
Dipole moment in unit cell = -0.0000 0.0000 -7.8600 D
Electric field for dipole correction = 0.000000 -0.000000 0.002173 Ry/Bohr/e
siesta: 20 -117980.7820 -117980.7727 -117980.8568 0.0163 -5.1290
Dipole moment in unit cell = -0.0000 0.0000 -7.8643 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 21 -117980.7814 -117980.7752 -117980.8593 0.0036 -5.1298
Dipole moment in unit cell = -0.0000 0.0000 -7.8664 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 22 -117980.7815 -117980.7758 -117980.8605 0.0027 -5.1300
Dipole moment in unit cell = -0.0000 0.0000 -7.8680 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 23 -117980.7815 -117980.7748 -117980.8595 0.0022 -5.1291
Dipole moment in unit cell = -0.0000 0.0000 -7.8685 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 24 -117980.7814 -117980.7747 -117980.8592 0.0021 -5.1287
Dipole moment in unit cell = -0.0000 0.0000 -7.8675 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 25 -117980.7813 -117980.7741 -117980.8587 0.0026 -5.1286
Dipole moment in unit cell = -0.0000 0.0000 -7.8687 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 26 -117980.7813 -117980.7745 -117980.8592 0.0018 -5.1285
Dipole moment in unit cell = -0.0000 0.0000 -7.8662 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 27 -117980.7814 -117980.7762 -117980.8608 0.0013 -5.1275
Dipole moment in unit cell = -0.0000 0.0000 -7.8647 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 28 -117980.7813 -117980.7769 -117980.8614 0.0013 -5.1274
Dipole moment in unit cell = -0.0000 0.0000 -7.8583 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 29 -117980.7814 -117980.7795 -117980.8641 0.0007 -5.1276
Dipole moment in unit cell = -0.0000 0.0000 -7.8593 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 30 -117980.7813 -117980.7801 -117980.8647 0.0005 -5.1276
Dipole moment in unit cell = -0.0000 0.0000 -7.8598 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 31 -117980.7814 -117980.7805 -117980.8651 0.0003 -5.1276
Dipole moment in unit cell = -0.0000 0.0000 -7.8589 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: E_KS(eV) = -117980.7810
siesta: Atomic forces (eV/Ang):
1 0.321728 -0.061986 0.006336
2 -0.071014 0.115976 0.019355
3 -0.014195 -0.236058 0.036745
4 -0.976026 0.249791 -0.455268
5 -0.040096 0.102702 -0.003496
6 0.186394 -0.091124 0.212325
7 -0.063875 -0.052915 0.007157
8 0.295004 -0.174506 0.044079
9 -0.053550 -0.455605 -0.189849
10 -0.080104 -0.185902 -0.038829
11 -0.002294 -0.038431 -0.117301
12 -0.544552 -0.106570 -0.219098
13 -0.185727 0.047976 0.079744
14 0.022026 0.343809 -0.149244
15 0.292913 -0.060271 0.033826
16 0.018623 0.134018 0.236578
17 0.013668 0.095849 0.234825
18 0.206993 -0.245893 0.057235
19 0.069361 -0.213689 0.020048
20 -0.340568 0.151800 -0.131808
21 -0.146289 0.276544 0.029732
22 0.866140 -0.481430 -0.073860
23 0.232614 0.167419 0.045954
24 -0.097027 0.463278 0.421534
25 -0.062618 -0.005246 -0.066186
26 0.037751 0.050017 -0.001074
27 0.032575 -0.231118 -0.021613
28 0.001165 0.772776 0.526772
29 -0.053761 0.166579 0.204682
30 0.109327 -0.094868 -0.013778
31 0.025831 -0.039486 -0.029660
32 -0.192072 -0.035408 -0.146280
33 -0.163676 0.010074 -0.036068
34 -0.514636 -0.009616 0.800843
35 0.105328 0.229455 -0.046152
36 -0.511899 0.106284 -0.252192
37 -0.117898 0.330860 -0.101896
38 -0.126121 0.190566 0.112013
39 0.174547 0.234256 -0.015605
40 0.089525 0.021921 -0.043127
41 0.017333 0.075768 -0.050690
42 0.004942 -0.032270 -0.191022
43 -0.003042 0.088046 -0.022016
44 0.047275 -0.181841 -0.008704
45 -0.068487 0.058056 -0.001122
46 -0.246411 -0.117087 0.197471
47 -0.018296 -0.282731 0.129996
48 0.225095 -0.474053 0.776899
49 0.022882 0.100785 0.502146
50 0.094278 -0.122047 0.287858
51 -0.078712 -0.306678 -0.717881
52 -0.065333 -0.095415 0.430593
53 0.054970 0.058609 0.585071
54 -0.026056 -0.081360 0.676640
55 0.035099 0.064322 0.473888
56 0.201611 -0.136404 0.876045
57 0.014387 0.204772 0.670637
58 -0.264438 0.042185 -1.886588
59 -0.049246 0.002066 0.359387
60 0.227534 0.123632 0.230094
61 -0.052691 0.062183 0.113835
62 -0.162508 -0.082278 -0.202320
63 0.023156 -0.041656 0.133621
64 -0.099588 -0.021715 0.018225
65 0.041164 0.039371 0.091367
66 0.237470 -0.054177 0.427713
67 0.061316 -0.052634 -0.080948
68 0.114139 -0.016804 -0.063954
69 0.070268 -0.078060 -0.213310
70 0.025690 0.264977 -0.342363
71 -0.123649 -0.104398 -0.080283
72 -0.118205 0.105143 -0.008705
73 0.016908 -0.002451 -0.035972
74 0.023116 0.008796 0.036021
75 0.003767 0.010492 -0.067683
76 0.023678 0.011297 -0.040717
77 -0.015918 -0.001832 -0.034159
78 -0.043877 0.021554 0.032541
79 -0.000979 0.012231 -0.014042
80 -0.022236 -0.000524 -0.029139
81 -0.018976 0.022200 0.010324
82 0.000803 -0.024524 0.045630
83 0.023411 0.017539 0.010089
84 0.023549 -0.023632 0.016278
85 0.002464 0.031471 0.091458
86 0.004819 0.043883 0.039110
87 0.008957 0.038776 0.107942
88 0.018734 0.052571 0.106969
89 -0.013511 0.026633 0.110301
90 -0.026133 0.042937 0.082895
91 0.011882 -0.037890 -0.101638
92 0.023330 -0.013125 -0.109533
93 -0.005220 -0.038811 -0.121359
94 -0.011476 -0.009581 -0.111071
95 -0.007767 -0.021122 -0.099551
96 -0.012624 -0.004226 -0.086351
97 -0.002919 0.022510 0.149553
98 -0.003633 0.016861 0.157391
99 -0.000321 0.024679 0.155983
100 -0.000837 0.020775 0.167550
101 0.003829 0.023052 0.151586
102 0.006080 0.019343 0.159722
103 0.004060 -0.012879 0.019051
104 0.004783 -0.020754 0.017804
105 -0.000292 -0.016000 0.010571
106 0.001196 -0.020609 0.008063
107 -0.003289 -0.011830 0.019224
108 -0.004797 -0.018897 0.015429
109 -0.000748 -0.170892 -0.166155
110 -0.000046 -0.170876 -0.169963
111 0.002568 -0.169162 -0.168376
112 0.003551 -0.168639 -0.173976
113 -0.002953 -0.167490 -0.169251
114 -0.004541 -0.170137 -0.174904
115 -0.000478 0.066646 -0.204151
116 -0.000055 0.073761 -0.206009
117 -0.003309 0.066846 -0.201527
118 -0.003862 0.070370 -0.203758
119 0.003426 0.064233 -0.202234
120 0.002037 0.072412 -0.200463
121 0.000047 0.067548 -0.342867
122 -0.000092 0.066120 -0.339186
123 0.000707 0.068615 -0.336510
124 0.001266 0.067064 -0.335129
125 -0.000806 0.067510 -0.350062
126 -0.000908 0.064450 -0.349856
127 0.000016 -0.030044 -0.205405
128 -0.000038 -0.030733 -0.207634
129 0.000097 -0.030680 -0.210336
130 0.000158 -0.030963 -0.209884
131 -0.000092 -0.028650 -0.197071
132 -0.000182 -0.029016 -0.196026
133 1.019061 0.435101 0.247210
----------------------------------------
Tot -0.089153 0.692441 -0.314280
----------------------------------------
Max 1.886588
Res 0.223099 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.019061 constrained
Stress-tensor-Voigt (kbar): -19.07 -19.40 -9.58 0.28 -0.46 0.10
(Free)E + p*V (eV/cell) -117927.8700
Target enthalpy (eV/cell) -117980.8656
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.849 -0.028 1.632 1.893 1.673 -0.076 -0.139 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.740 1.845 -0.026 1.641 1.883 1.657 -0.078 -0.133 -0.078
0.006 0.006 0.003 0.006 0.007
3 6.749 1.843 -0.026 1.663 1.910 1.620 -0.072 -0.138 -0.079
0.006 0.006 0.003 0.006 0.007
4 6.773 1.824 -0.026 1.736 1.735 1.758 -0.093 -0.086 -0.104
0.007 0.005 0.004 0.005 0.006
5 6.732 1.849 -0.026 1.643 1.901 1.620 -0.076 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.779 1.849 -0.031 1.641 1.912 1.671 -0.076 -0.140 -0.075
0.007 0.006 0.004 0.006 0.007
7 6.777 1.845 -0.029 1.637 1.924 1.668 -0.071 -0.146 -0.081
0.007 0.007 0.004 0.006 0.007
8 6.749 1.847 -0.027 1.651 1.906 1.633 -0.078 -0.137 -0.074
0.006 0.006 0.004 0.006 0.007
9 6.779 1.817 -0.023 1.747 1.768 1.727 -0.103 -0.091 -0.089
0.004 0.006 0.003 0.005 0.009
10 6.762 1.853 -0.030 1.672 1.903 1.628 -0.078 -0.141 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.731 1.853 -0.027 1.650 1.887 1.624 -0.075 -0.134 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.766 1.805 -0.011 1.701 1.773 1.725 -0.079 -0.086 -0.088
0.008 0.004 0.004 0.005 0.005
25 6.792 1.860 -0.040 1.747 1.751 1.741 -0.099 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
26 6.792 1.859 -0.040 1.734 1.764 1.747 -0.096 -0.109 -0.099
0.006 0.007 0.005 0.008 0.006
27 6.803 1.876 -0.050 1.754 1.754 1.749 -0.111 -0.109 -0.098
0.008 0.008 0.007 0.008 0.007
28 6.815 1.860 -0.045 1.753 1.753 1.769 -0.096 -0.108 -0.107
0.006 0.007 0.006 0.009 0.007
29 6.819 1.860 -0.045 1.767 1.764 1.751 -0.104 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.787 1.860 -0.040 1.748 1.739 1.746 -0.097 -0.104 -0.098
0.006 0.007 0.006 0.008 0.006
31 6.806 1.860 -0.043 1.757 1.756 1.750 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.779 1.861 -0.039 1.742 1.741 1.737 -0.098 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
33 6.786 1.859 -0.039 1.741 1.752 1.741 -0.097 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.783 1.871 -0.046 1.742 1.782 1.710 -0.102 -0.105 -0.100
0.007 0.006 0.005 0.006 0.007
35 6.805 1.860 -0.042 1.747 1.764 1.752 -0.099 -0.110 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.795 1.886 -0.055 1.784 1.745 1.721 -0.109 -0.110 -0.104
0.008 0.007 0.008 0.007 0.007
49 6.818 1.855 -0.042 1.765 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.769 1.754 1.764 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.834 1.857 -0.046 1.779 1.760 1.767 -0.109 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.817 1.854 -0.041 1.768 1.751 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.812 1.855 -0.040 1.760 1.753 1.760 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.806 1.855 -0.040 1.758 1.752 1.753 -0.101 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
55 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.857 -0.041 1.761 1.748 1.758 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.856 -0.041 1.757 1.751 1.763 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.854 1.861 -0.051 1.784 1.756 1.790 -0.112 -0.100 -0.113
0.007 0.009 0.007 0.009 0.008
59 6.817 1.856 -0.042 1.762 1.758 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.818 1.856 -0.042 1.758 1.764 1.763 -0.103 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.147 0.341 0.236 1.962 1.979 1.967 1.978 1.953 0.010
0.008 0.010 0.008 0.010 0.229 0.228 0.228
14 11.122 0.310 0.254 1.956 1.974 1.963 1.975 1.947 0.011
0.009 0.011 0.009 0.011 0.227 0.235 0.231
15 11.164 0.342 0.246 1.964 1.976 1.971 1.983 1.962 0.009
0.006 0.008 0.005 0.008 0.244 0.227 0.213
16 11.147 0.342 0.236 1.960 1.980 1.971 1.972 1.970 0.008
0.007 0.009 0.008 0.009 0.211 0.229 0.235
17 11.135 0.323 0.245 1.966 1.972 1.968 1.978 1.963 0.009
0.009 0.010 0.007 0.009 0.231 0.231 0.217
18 11.127 0.326 0.242 1.955 1.977 1.967 1.976 1.967 0.009
0.008 0.010 0.009 0.009 0.214 0.230 0.228
19 11.127 0.320 0.249 1.951 1.974 1.961 1.973 1.953 0.011
0.009 0.011 0.010 0.011 0.231 0.232 0.230
20 11.136 0.319 0.250 1.969 1.976 1.970 1.977 1.957 0.008
0.008 0.010 0.007 0.009 0.225 0.233 0.219
21 11.137 0.329 0.246 1.939 1.973 1.963 1.978 1.965 0.010
0.010 0.011 0.009 0.011 0.234 0.234 0.225
22 11.191 0.117 0.417 1.980 1.977 1.979 1.968 1.973 0.005
0.006 0.005 0.007 0.007 0.246 0.249 0.255
23 11.128 0.314 0.251 1.949 1.974 1.963 1.972 1.958 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.229
24 11.206 0.369 0.255 1.967 1.981 1.974 1.978 1.963 0.007
0.006 0.008 0.004 0.008 0.236 0.224 0.226
37 11.202 0.378 0.222 1.976 1.980 1.973 1.977 1.976 0.005
0.005 0.007 0.006 0.005 0.225 0.230 0.238
38 11.182 0.353 0.229 1.975 1.978 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.228
39 11.173 0.292 0.274 1.977 1.979 1.971 1.977 1.972 0.005
0.004 0.006 0.005 0.006 0.235 0.236 0.235
40 11.187 0.371 0.219 1.974 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.195 0.383 0.212 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.225 0.233
42 11.196 0.386 0.211 1.975 1.980 1.975 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.233 0.223 0.231
43 11.186 0.367 0.221 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.223 0.234
44 11.217 0.404 0.208 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.229 0.227
45 11.176 0.348 0.231 1.974 1.978 1.972 1.977 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.236
46 11.195 0.379 0.215 1.974 1.978 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.229 0.227 0.235
47 11.209 0.405 0.203 1.973 1.979 1.975 1.980 1.978 0.006
0.006 0.008 0.006 0.006 0.222 0.224 0.239
48 11.182 0.252 0.320 1.977 1.971 1.964 1.978 1.975 0.005
0.005 0.006 0.005 0.004 0.242 0.243 0.234
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.172 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.232
63 11.170 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.175 0.332 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
66 11.139 0.310 0.243 1.976 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.218 0.228
67 11.172 0.338 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
68 11.181 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.177 0.332 0.240 1.976 1.980 1.973 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.229 0.233 0.232
71 11.175 0.344 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.176 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.231
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.959 0.473 0.036 0.185 0.256 0.184 0.103 0.063 0.114
0.130 0.098 0.057 0.122 0.137
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1420 MB
siesta: ==============================
Begin CG move = 59
==============================
outcoor: Atomic coordinates (fractional):
0.47696106 0.41854062 0.37762178 1 1 O
0.48103613 0.92022199 0.37401019 1 2 O
0.98634095 0.16917527 0.37516628 1 3 O
1.01499559 0.65999183 0.37947232 1 4 O
0.65057272 0.16838651 0.37604891 1 5 O
0.64768890 0.67651156 0.38026173 1 6 O
0.81598172 0.42303403 0.38047735 1 7 O
0.81782089 0.91985786 0.37550010 1 8 O
0.14840701 0.44432226 0.37562244 1 9 O
0.14957581 0.91688812 0.37934082 1 10 O
0.31375798 0.17237539 0.37634719 1 11 O
0.32410438 0.66654349 0.38641204 1 12 O
0.64981902 0.33785065 0.36900044 2 13 Zn
0.65021544 0.83759352 0.36744817 2 14 Zn
0.97618586 0.33585261 0.37029297 2 15 Zn
0.98537760 0.83718858 0.36677654 2 16 Zn
0.31567553 0.33695911 0.36480667 2 17 Zn
0.31304091 0.83078821 0.36945377 2 18 Zn
0.48145004 0.08903766 0.36603932 2 19 Zn
0.48862360 0.58616337 0.36975815 2 20 Zn
0.15214394 0.07904103 0.36727740 2 21 Zn
0.02076595 0.55145336 0.34394410 2 22 Zn
0.81696541 0.08657337 0.36569616 2 23 Zn
0.80433032 0.58720107 0.37188131 2 24 Zn
0.65213684 0.33112792 0.32454461 1 25 O
0.65425984 0.82894315 0.32330644 1 26 O
0.98608856 0.34627049 0.32603783 1 27 O
0.98410681 0.82983822 0.32378401 1 28 O
0.31810589 0.32854626 0.32231450 1 29 O
0.31459239 0.82982638 0.32546507 1 30 O
0.48466561 0.08206251 0.32253909 1 31 O
0.48859147 0.58320330 0.32546254 1 32 O
0.15015937 0.08266217 0.32298990 1 33 O
0.14901659 0.58460292 0.31278762 1 34 O
0.81996349 0.08493886 0.32224282 1 35 O
0.83191561 0.58098569 0.32609197 1 36 O
0.81522373 0.41106983 0.30939711 2 37 Zn
0.81788028 0.91776576 0.30961600 2 38 Zn
0.15400933 0.40483142 0.30746878 2 39 Zn
0.15159715 0.91397604 0.30973548 2 40 Zn
0.48573030 0.41414294 0.31055266 2 41 Zn
0.48363698 0.91244695 0.31140987 2 42 Zn
0.65084615 0.16464809 0.30912533 2 43 Zn
0.65164942 0.66361475 0.30948375 2 44 Zn
0.31782738 0.16151462 0.30864455 2 45 Zn
0.32863302 0.66976038 0.30850002 2 46 Zn
0.98575052 0.17282606 0.30961131 2 47 Zn
0.96720438 0.68385806 0.30420913 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17102445 0.58941773 0.38712054 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 60
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3122 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.8233 -117980.6824 -117980.7670 0.0494 -5.1463
Dipole moment in unit cell = -0.0000 0.0000 -24.6081 D
Electric field for dipole correction = 0.000000 -0.000000 0.006802 Ry/Bohr/e
siesta: 2 -118009.9130 -117979.2941 -117979.3833 1.7929 -2.6737
Dipole moment in unit cell = -0.0000 0.0000 -7.5381 D
Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e
siesta: 3 -117980.8059 -117980.6774 -117980.7513 0.0516 -5.1286
Dipole moment in unit cell = -0.0000 0.0000 -7.6152 D
Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e
siesta: 4 -117980.8045 -117980.6763 -117980.7622 0.0516 -5.1215
Dipole moment in unit cell = -0.0000 0.0000 -7.7202 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 5 -117980.8041 -117980.6773 -117980.7617 0.0502 -5.1114
Dipole moment in unit cell = -0.0000 0.0000 -7.6838 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 6 -117980.8011 -117980.6924 -117980.7752 0.0402 -5.1201
Dipole moment in unit cell = -0.0000 0.0000 -7.7413 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 7 -117980.8004 -117980.7110 -117980.7955 0.0283 -5.1206
Dipole moment in unit cell = -0.0000 0.0000 -7.9717 D
Electric field for dipole correction = 0.000000 -0.000000 0.002203 Ry/Bohr/e
siesta: 8 -117980.8021 -117980.7432 -117980.8280 0.0091 -5.1101
Dipole moment in unit cell = -0.0000 0.0000 -7.9664 D
Electric field for dipole correction = 0.000000 -0.000000 0.002202 Ry/Bohr/e
siesta: 9 -117980.8020 -117980.7469 -117980.8294 0.0078 -5.1119
Dipole moment in unit cell = -0.0000 0.0000 -7.8329 D
Electric field for dipole correction = 0.000000 -0.000000 0.002165 Ry/Bohr/e
siesta: 10 -117980.8000 -117980.7587 -117980.8412 0.0082 -5.1274
Dipole moment in unit cell = -0.0000 0.0000 -7.8121 D
Electric field for dipole correction = 0.000000 -0.000000 0.002159 Ry/Bohr/e
siesta: 11 -117980.7997 -117980.7630 -117980.8465 0.0066 -5.1297
Dipole moment in unit cell = -0.0000 0.0000 -7.7842 D
Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e
siesta: 12 -117980.7994 -117980.7670 -117980.8507 0.0029 -5.1312
Dipole moment in unit cell = -0.0000 0.0000 -7.7598 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 13 -117980.7990 -117980.7724 -117980.8563 0.0045 -5.1287
Dipole moment in unit cell = -0.0000 0.0000 -7.7653 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 14 -117980.7990 -117980.7729 -117980.8571 0.0028 -5.1272
Dipole moment in unit cell = -0.0000 0.0000 -7.7726 D
Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e
siesta: 15 -117980.7990 -117980.7768 -117980.8608 0.0022 -5.1229
Dipole moment in unit cell = -0.0000 0.0000 -7.7772 D
Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e
siesta: 16 -117980.7990 -117980.7780 -117980.8618 0.0016 -5.1215
Dipole moment in unit cell = -0.0000 0.0000 -7.7659 D
Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e
siesta: 17 -117980.7990 -117980.7837 -117980.8674 0.0011 -5.1219
Dipole moment in unit cell = -0.0000 0.0000 -7.7692 D
Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e
siesta: 18 -117980.7990 -117980.7855 -117980.8693 0.0007 -5.1210
Dipole moment in unit cell = -0.0000 0.0000 -7.7647 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 19 -117980.7990 -117980.7864 -117980.8702 0.0007 -5.1218
Dipole moment in unit cell = -0.0000 0.0000 -7.7613 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 20 -117980.7990 -117980.7880 -117980.8718 0.0006 -5.1222
Dipole moment in unit cell = -0.0000 0.0000 -7.7631 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 21 -117980.7990 -117980.7907 -117980.8746 0.0004 -5.1219
Dipole moment in unit cell = -0.0000 0.0000 -7.7617 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: E_KS(eV) = -117980.7921
siesta: Atomic forces (eV/Ang):
1 0.270900 -0.008257 0.005966
2 -0.049458 0.068924 0.005720
3 -0.011008 -0.114886 0.043611
4 -0.709934 0.127580 -0.383600
5 -0.010323 0.072672 -0.013805
6 0.070136 -0.032739 0.173056
7 -0.008837 -0.075712 -0.019050
8 0.221185 -0.110365 0.043381
9 -0.002050 -0.365987 -0.152359
10 -0.027527 -0.174590 -0.040424
11 -0.006353 -0.014814 -0.142005
12 -0.495230 -0.069327 -0.066298
13 -0.104188 0.034588 0.089689
14 0.009890 0.256791 -0.106214
15 0.148814 -0.058282 0.041877
16 0.029707 0.033445 0.243239
17 0.018989 0.098137 0.277336
18 0.174643 -0.177342 0.048037
19 0.056470 -0.170266 0.017437
20 -0.225799 0.106737 -0.135029
21 -0.129168 0.200269 0.053818
22 0.843256 -0.814005 0.037620
23 0.173321 0.126633 0.082660
24 -0.034418 0.316934 0.520569
25 -0.039635 0.028161 -0.116554
26 0.015834 0.000715 -0.000647
27 -0.009199 -0.227624 -0.052066
28 0.009566 0.634711 0.387466
29 0.002953 0.117106 0.165029
30 0.097598 -0.093148 -0.023712
31 0.019568 -0.038907 -0.009530
32 -0.160537 -0.045474 -0.143675
33 -0.121982 -0.037459 -0.023484
34 -0.475198 0.048378 0.806132
35 0.060719 0.164588 -0.051365
36 -0.356146 0.044494 -0.203190
37 -0.098358 0.267499 -0.042881
38 -0.098447 0.188273 0.059040
39 0.153499 0.194562 0.019145
40 0.053674 -0.003369 -0.026803
41 -0.004123 0.059359 -0.046183
42 0.018351 -0.025421 -0.201674
43 -0.012977 0.095541 -0.053466
44 0.031829 -0.139628 -0.004271
45 -0.037139 0.083129 -0.000276
46 -0.377600 -0.111899 0.186908
47 -0.017801 -0.186743 0.079710
48 0.220358 -0.399350 0.682140
49 0.023864 0.106765 0.514721
50 0.095623 -0.122504 0.317776
51 -0.079952 -0.311769 -0.755719
52 -0.062260 -0.094530 0.434962
53 0.053949 0.060609 0.606809
54 -0.030324 -0.086395 0.678756
55 0.035255 0.066089 0.485059
56 0.196609 -0.138926 0.883566
57 0.016032 0.203189 0.674294
58 -0.270939 0.063670 -1.836334
59 -0.050460 0.006563 0.378594
60 0.238526 0.130054 0.209410
61 -0.052137 0.060247 0.119477
62 -0.163175 -0.076987 -0.210023
63 0.024722 -0.038454 0.138076
64 -0.096321 -0.025250 0.010900
65 0.038857 0.044880 0.091378
66 0.236577 -0.054241 0.425496
67 0.061591 -0.055854 -0.084335
68 0.115047 -0.013167 -0.069553
69 0.071932 -0.087202 -0.212765
70 0.017907 0.259778 -0.327924
71 -0.125880 -0.111115 -0.079792
72 -0.112899 0.109662 -0.006152
73 0.016739 -0.002542 -0.038666
74 0.022837 0.008538 0.037213
75 0.003239 0.010045 -0.068316
76 0.023239 0.011346 -0.039490
77 -0.015236 -0.002653 -0.034852
78 -0.042777 0.021932 0.034256
79 -0.000825 0.013023 -0.013964
80 -0.022752 -0.001256 -0.027729
81 -0.019420 0.023362 0.010510
82 0.002011 -0.025498 0.045674
83 0.023652 0.018621 0.010764
84 0.022863 -0.024437 0.016009
85 0.001902 0.030846 0.092336
86 0.004599 0.044414 0.038650
87 0.008898 0.038581 0.108181
88 0.018877 0.052748 0.105446
89 -0.012883 0.025882 0.110899
90 -0.026142 0.043529 0.082212
91 0.011888 -0.038452 -0.102291
92 0.022944 -0.012587 -0.110268
93 -0.005137 -0.039254 -0.122385
94 -0.011598 -0.008732 -0.110634
95 -0.007828 -0.021475 -0.100223
96 -0.012112 -0.003821 -0.086722
97 -0.002908 0.022592 0.149786
98 -0.003663 0.016870 0.157971
99 -0.000224 0.024778 0.156102
100 -0.000812 0.020670 0.168110
101 0.003701 0.023205 0.151726
102 0.006077 0.019260 0.160176
103 0.004060 -0.012741 0.019377
104 0.004807 -0.020868 0.017866
105 -0.000290 -0.015879 0.010883
106 0.001113 -0.020642 0.008309
107 -0.003295 -0.011659 0.019593
108 -0.004734 -0.018970 0.015654
109 -0.000700 -0.170889 -0.166343
110 -0.000016 -0.170918 -0.170280
111 0.002512 -0.169171 -0.168556
112 0.003545 -0.168668 -0.174358
113 -0.002941 -0.167533 -0.169320
114 -0.004554 -0.170153 -0.175265
115 -0.000507 0.066502 -0.204404
116 -0.000104 0.073816 -0.206326
117 -0.003296 0.066722 -0.201799
118 -0.003793 0.070399 -0.204028
119 0.003442 0.064120 -0.202506
120 0.002028 0.072420 -0.200812
121 0.000038 0.067621 -0.342533
122 -0.000091 0.066167 -0.338812
123 0.000716 0.068727 -0.336173
124 0.001291 0.067097 -0.334760
125 -0.000788 0.067620 -0.349748
126 -0.000902 0.064496 -0.349445
127 0.000011 -0.030097 -0.205601
128 -0.000037 -0.030786 -0.207828
129 0.000095 -0.030735 -0.210528
130 0.000158 -0.031021 -0.210076
131 -0.000087 -0.028702 -0.197266
132 -0.000184 -0.029070 -0.196217
133 0.635686 0.426576 0.044025
----------------------------------------
Tot -0.097702 0.002061 -0.209091
----------------------------------------
Max 1.836334
Res 0.208227 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.843256 constrained
Stress-tensor-Voigt (kbar): -18.92 -19.06 -9.59 0.24 -0.37 0.18
(Free)E + p*V (eV/cell) -117928.4252
Target enthalpy (eV/cell) -117980.8760
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.849 -0.028 1.632 1.895 1.673 -0.076 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.741 1.845 -0.026 1.640 1.884 1.657 -0.078 -0.133 -0.078
0.006 0.006 0.003 0.006 0.007
3 6.748 1.843 -0.026 1.664 1.909 1.619 -0.073 -0.138 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.766 1.825 -0.025 1.736 1.728 1.753 -0.093 -0.085 -0.101
0.007 0.005 0.004 0.006 0.006
5 6.730 1.849 -0.026 1.641 1.901 1.620 -0.076 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.777 1.849 -0.031 1.638 1.912 1.670 -0.076 -0.140 -0.075
0.007 0.006 0.004 0.006 0.007
7 6.774 1.845 -0.029 1.635 1.924 1.667 -0.071 -0.146 -0.081
0.007 0.006 0.004 0.006 0.007
8 6.749 1.847 -0.027 1.650 1.906 1.633 -0.078 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.777 1.818 -0.023 1.745 1.763 1.729 -0.103 -0.090 -0.089
0.004 0.007 0.003 0.005 0.009
10 6.761 1.854 -0.030 1.672 1.903 1.627 -0.078 -0.141 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.731 1.854 -0.027 1.650 1.888 1.623 -0.074 -0.134 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.772 1.804 -0.012 1.706 1.773 1.731 -0.081 -0.085 -0.090
0.008 0.004 0.004 0.005 0.005
25 6.791 1.860 -0.040 1.747 1.750 1.742 -0.099 -0.106 -0.095
0.006 0.007 0.006 0.007 0.006
26 6.793 1.859 -0.040 1.735 1.764 1.746 -0.096 -0.109 -0.099
0.006 0.007 0.005 0.008 0.006
27 6.801 1.875 -0.049 1.754 1.752 1.748 -0.110 -0.108 -0.098
0.008 0.008 0.007 0.007 0.006
28 6.812 1.860 -0.044 1.752 1.751 1.768 -0.097 -0.107 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.819 1.860 -0.045 1.768 1.763 1.751 -0.104 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.788 1.860 -0.040 1.749 1.739 1.746 -0.097 -0.104 -0.098
0.006 0.007 0.006 0.008 0.006
31 6.806 1.860 -0.043 1.757 1.757 1.749 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.780 1.861 -0.039 1.743 1.741 1.738 -0.098 -0.103 -0.094
0.006 0.007 0.006 0.007 0.006
33 6.787 1.859 -0.039 1.742 1.753 1.741 -0.097 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.784 1.873 -0.047 1.746 1.777 1.710 -0.103 -0.103 -0.100
0.007 0.007 0.006 0.006 0.007
35 6.806 1.860 -0.043 1.748 1.765 1.751 -0.099 -0.110 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.793 1.886 -0.055 1.785 1.744 1.718 -0.109 -0.109 -0.104
0.008 0.007 0.008 0.007 0.007
49 6.818 1.855 -0.042 1.765 1.747 1.770 -0.104 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.835 1.857 -0.046 1.779 1.760 1.767 -0.109 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.817 1.854 -0.041 1.768 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.812 1.855 -0.040 1.760 1.753 1.760 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
54 6.806 1.855 -0.040 1.758 1.752 1.753 -0.101 -0.105 -0.100
0.007 0.007 0.006 0.007 0.006
55 6.813 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.808 1.857 -0.041 1.761 1.748 1.758 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.856 -0.041 1.756 1.751 1.762 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.854 1.861 -0.051 1.784 1.756 1.790 -0.112 -0.100 -0.113
0.007 0.009 0.007 0.009 0.008
59 6.817 1.856 -0.042 1.761 1.758 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.819 1.856 -0.042 1.758 1.763 1.764 -0.103 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.146 0.340 0.237 1.962 1.978 1.967 1.977 1.953 0.010
0.008 0.010 0.008 0.010 0.229 0.229 0.229
14 11.124 0.313 0.253 1.956 1.974 1.964 1.975 1.947 0.011
0.009 0.011 0.009 0.011 0.227 0.235 0.231
15 11.164 0.344 0.244 1.964 1.977 1.971 1.983 1.963 0.009
0.007 0.008 0.005 0.008 0.243 0.227 0.214
16 11.148 0.341 0.237 1.960 1.980 1.971 1.972 1.969 0.008
0.007 0.009 0.008 0.009 0.211 0.230 0.235
17 11.137 0.324 0.244 1.966 1.972 1.968 1.978 1.964 0.009
0.009 0.010 0.007 0.009 0.231 0.231 0.216
18 11.127 0.327 0.242 1.955 1.977 1.967 1.976 1.967 0.009
0.008 0.010 0.009 0.009 0.214 0.230 0.228
19 11.128 0.320 0.249 1.951 1.974 1.962 1.973 1.953 0.011
0.009 0.011 0.010 0.011 0.231 0.232 0.230
20 11.136 0.321 0.248 1.969 1.976 1.970 1.977 1.957 0.008
0.008 0.009 0.007 0.009 0.225 0.233 0.219
21 11.138 0.329 0.246 1.940 1.973 1.963 1.977 1.965 0.010
0.009 0.011 0.009 0.011 0.234 0.234 0.225
22 11.198 0.132 0.411 1.980 1.977 1.978 1.968 1.974 0.005
0.006 0.006 0.007 0.007 0.245 0.249 0.254
23 11.129 0.315 0.251 1.949 1.974 1.964 1.972 1.958 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.229
24 11.205 0.366 0.255 1.967 1.981 1.974 1.978 1.963 0.007
0.006 0.008 0.004 0.008 0.237 0.225 0.226
37 11.204 0.383 0.219 1.976 1.980 1.973 1.977 1.976 0.005
0.005 0.007 0.006 0.005 0.224 0.229 0.238
38 11.183 0.356 0.227 1.975 1.978 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.229
39 11.171 0.289 0.276 1.977 1.979 1.970 1.977 1.972 0.005
0.004 0.006 0.005 0.006 0.234 0.236 0.235
40 11.188 0.374 0.217 1.974 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.196 0.385 0.211 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.225 0.233
42 11.196 0.386 0.211 1.975 1.980 1.975 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.233 0.223 0.231
43 11.186 0.367 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.234
44 11.218 0.404 0.208 1.977 1.979 1.975 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.229 0.227
45 11.176 0.350 0.230 1.974 1.979 1.972 1.977 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.236
46 11.193 0.378 0.216 1.974 1.978 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.229 0.227 0.234
47 11.209 0.404 0.204 1.973 1.979 1.975 1.980 1.978 0.006
0.006 0.008 0.006 0.006 0.222 0.224 0.239
48 11.186 0.253 0.319 1.977 1.972 1.963 1.978 1.975 0.005
0.005 0.006 0.005 0.004 0.242 0.245 0.235
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.173 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.232
63 11.170 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.175 0.332 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.138 0.310 0.244 1.976 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.218 0.228
67 11.172 0.338 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
68 11.181 0.348 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.180 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.230
70 11.177 0.332 0.239 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.233 0.232
71 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.176 0.348 0.227 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.232
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.182 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.184 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.956 0.480 0.036 0.186 0.253 0.187 0.103 0.063 0.113
0.128 0.096 0.057 0.119 0.135
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 19. Mean atomic displacement = 0.0327
* Maximum dynamic memory allocated = 1425 MB
siesta: ==============================
Begin CG move = 60
==============================
outcoor: Atomic coordinates (fractional):
0.47828975 0.41875216 0.37748569 1 1 O
0.48096162 0.92054526 0.37383247 1 2 O
0.98630802 0.16920924 0.37518103 1 3 O
1.01102381 0.66015128 0.37885925 1 4 O
0.65074137 0.16845054 0.37602568 1 5 O
0.64657099 0.67692142 0.38045187 1 6 O
0.81626870 0.42249152 0.38052692 1 7 O
0.81864181 0.91948497 0.37550281 1 8 O
0.14898929 0.44265548 0.37500130 1 9 O
0.14927828 0.91584669 0.37915329 1 10 O
0.31334982 0.17260251 0.37602242 1 11 O
0.32162017 0.66681137 0.38669493 1 12 O
0.64968396 0.33776705 0.36923364 2 13 Zn
0.65019897 0.83855054 0.36737129 2 14 Zn
0.97602239 0.33522960 0.37051132 2 15 Zn
0.98533891 0.83629075 0.36703089 2 16 Zn
0.31572047 0.33757386 0.36508300 2 17 Zn
0.31386989 0.83039088 0.36951510 2 18 Zn
0.48154698 0.08861465 0.36601213 2 19 Zn
0.48779599 0.58643082 0.36957508 2 20 Zn
0.15128491 0.07966820 0.36740963 2 21 Zn
0.01966380 0.54257126 0.34402100 2 22 Zn
0.81772997 0.08686718 0.36584653 2 23 Zn
0.80263184 0.58820184 0.37294470 2 24 Zn
0.65202689 0.33162404 0.32427935 1 25 O
0.65445949 0.82858690 0.32327846 1 26 O
0.98555900 0.34518311 0.32590212 1 27 O
0.98395832 0.83354274 0.32402647 1 28 O
0.31886224 0.32845054 0.32229218 1 29 O
0.31511594 0.82949118 0.32537975 1 30 O
0.48488908 0.08189857 0.32257201 1 31 O
0.48790745 0.58283531 0.32519984 1 32 O
0.14971716 0.08211082 0.32296489 1 33 O
0.14493315 0.58550268 0.31422173 1 34 O
0.81986452 0.08557875 0.32215690 1 35 O
0.83102256 0.58082986 0.32577812 1 36 O
0.81449272 0.41198701 0.30934124 2 37 Zn
0.81721491 0.91933993 0.30953969 2 38 Zn
0.15520019 0.40614661 0.30758811 2 39 Zn
0.15174671 0.91387436 0.30973552 2 40 Zn
0.48567196 0.41440882 0.31041642 2 41 Zn
0.48397554 0.91234989 0.31117090 2 42 Zn
0.65064285 0.16542219 0.30897914 2 43 Zn
0.65171838 0.66315606 0.30946234 2 44 Zn
0.31781186 0.16174012 0.30855544 2 45 Zn
0.32488916 0.66894869 0.30885643 2 46 Zn
0.98565030 0.17272072 0.30962036 2 47 Zn
0.96825450 0.68467634 0.30484784 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17375012 0.59247607 0.38582252 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 61
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.9202 D
Electric field for dipole correction = 0.000000 -0.000000 0.002189 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0780 -117981.0155 -117981.0993 0.1517 -5.0691
Dipole moment in unit cell = -0.0000 0.0000 -5.5216 D
Electric field for dipole correction = 0.000000 -0.000000 0.001526 Ry/Bohr/e
siesta: 2 -117985.0672 -117980.5895 -117980.6766 1.7379 -4.9383
Dipole moment in unit cell = -0.0000 0.0000 -7.6736 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 3 -117981.0684 -117981.0174 -117981.0669 0.0719 -5.1078
Dipole moment in unit cell = -0.0000 0.0000 -7.7176 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 4 -117981.0583 -117981.0179 -117981.1073 0.0636 -5.1061
Dipole moment in unit cell = -0.0000 0.0000 -7.6688 D
Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e
siesta: 5 -117981.0623 -117981.0178 -117981.1053 0.0714 -5.1132
Dipole moment in unit cell = -0.0000 0.0000 -7.7111 D
Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e
siesta: 6 -117981.0447 -117981.0185 -117981.1071 0.0551 -5.1207
Dipole moment in unit cell = -0.0000 0.0000 -7.6495 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 7 -117981.0477 -117981.0169 -117981.1015 0.0613 -5.1330
Dipole moment in unit cell = -0.0000 0.0000 -7.7041 D
Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e
siesta: 8 -117981.0390 -117981.0160 -117981.1002 0.0258 -5.1258
Dipole moment in unit cell = -0.0000 0.0000 -7.6551 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 9 -117981.0430 -117981.0129 -117981.0967 0.0973 -5.1243
Dipole moment in unit cell = -0.0000 0.0000 -7.6873 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 10 -117981.0393 -117981.0127 -117981.0991 0.0696 -5.1185
Dipole moment in unit cell = -0.0000 0.0000 -7.7330 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 11 -117981.0369 -117981.0114 -117981.0978 0.0267 -5.1114
Dipole moment in unit cell = -0.0000 0.0000 -7.6900 D
Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e
siesta: 12 -117981.0383 -117981.0109 -117981.0962 0.0399 -5.1193
Dipole moment in unit cell = -0.0000 0.0000 -7.7160 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 13 -117981.0359 -117981.0113 -117981.0966 0.0294 -5.1157
Dipole moment in unit cell = -0.0000 0.0000 -7.7673 D
Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e
siesta: 14 -117981.0328 -117981.0121 -117981.0976 0.0198 -5.1090
Dipole moment in unit cell = -0.0000 0.0000 -7.7579 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 15 -117981.0321 -117981.0131 -117981.0982 0.0146 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.7537 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 16 -117981.0306 -117981.0158 -117981.1011 0.0055 -5.1135
Dipole moment in unit cell = -0.0000 0.0000 -7.7536 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 17 -117981.0305 -117981.0173 -117981.1025 0.0075 -5.1141
Dipole moment in unit cell = -0.0000 0.0000 -7.7515 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 18 -117981.0303 -117981.0183 -117981.1035 0.0072 -5.1150
Dipole moment in unit cell = -0.0000 0.0000 -7.7425 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 19 -117981.0300 -117981.0191 -117981.1042 0.0062 -5.1162
Dipole moment in unit cell = -0.0000 0.0000 -7.7368 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 20 -117981.0295 -117981.0219 -117981.1072 0.0040 -5.1161
Dipole moment in unit cell = -0.0000 0.0000 -7.7452 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 21 -117981.0294 -117981.0229 -117981.1086 0.0036 -5.1146
Dipole moment in unit cell = -0.0000 0.0000 -7.7482 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 22 -117981.0294 -117981.0231 -117981.1088 0.0027 -5.1142
Dipole moment in unit cell = -0.0000 0.0000 -7.7519 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 23 -117981.0294 -117981.0236 -117981.1092 0.0015 -5.1137
Dipole moment in unit cell = -0.0000 0.0000 -7.7496 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 24 -117981.0294 -117981.0241 -117981.1097 0.0015 -5.1141
Dipole moment in unit cell = -0.0000 0.0000 -7.7490 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 25 -117981.0294 -117981.0247 -117981.1103 0.0013 -5.1142
Dipole moment in unit cell = -0.0000 0.0000 -7.7490 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 26 -117981.0294 -117981.0248 -117981.1104 0.0012 -5.1141
Dipole moment in unit cell = -0.0000 0.0000 -7.7515 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 27 -117981.0294 -117981.0262 -117981.1118 0.0009 -5.1140
Dipole moment in unit cell = -0.0000 0.0000 -7.7515 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 28 -117981.0294 -117981.0264 -117981.1120 0.0009 -5.1140
Dipole moment in unit cell = -0.0000 0.0000 -7.7485 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 29 -117981.0293 -117981.0275 -117981.1131 0.0006 -5.1145
Dipole moment in unit cell = -0.0000 0.0000 -7.7484 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 30 -117981.0293 -117981.0278 -117981.1135 0.0005 -5.1146
Dipole moment in unit cell = -0.0000 0.0000 -7.7494 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0281
siesta: Atomic forces (eV/Ang):
1 0.121133 0.091791 0.050581
2 -0.059819 -0.013606 0.088698
3 -0.012818 -0.136762 0.120566
4 -0.005818 -0.293576 -0.266754
5 -0.020935 0.018898 -0.009602
6 -0.193553 0.170460 0.138623
7 -0.029761 0.088877 -0.040683
8 0.077327 0.006803 0.072533
9 0.066591 0.418904 0.081721
10 0.129530 -0.007804 -0.046973
11 0.059151 -0.059260 -0.062279
12 0.812121 0.535135 -0.201385
13 -0.006687 -0.001093 -0.023891
14 0.074585 0.006892 -0.097838
15 0.121670 -0.116100 0.074832
16 -0.005647 0.101515 0.151828
17 0.126333 -0.046155 0.152813
18 0.164422 0.006164 -0.035229
19 0.048451 0.019152 -0.016519
20 -0.206067 0.118541 -0.086370
21 0.021818 -0.113406 -0.008358
22 -0.038584 -0.678156 0.383120
23 0.000611 0.001938 -0.031003
24 0.290753 -0.035401 0.328148
25 -0.063012 -0.014711 0.006182
26 0.006973 0.067422 -0.002168
27 0.080598 -0.065756 -0.052584
28 -0.067904 0.317880 0.178941
29 -0.091197 0.166585 0.190677
30 0.073273 -0.066412 0.016304
31 -0.001668 -0.023761 -0.071658
32 -0.297387 0.042191 -0.086146
33 -0.014042 0.062398 -0.020544
34 -0.003881 0.091275 0.237417
35 -0.009444 0.233676 0.042494
36 -0.282211 0.070329 -0.029980
37 -0.048986 0.131419 -0.042681
38 -0.028724 0.112789 0.097450
39 0.171224 0.090237 -0.119072
40 0.081539 0.031177 -0.023905
41 0.035243 0.016807 -0.069465
42 0.002320 -0.014297 -0.075285
43 0.002765 0.104333 0.038663
44 0.060709 -0.101990 0.005045
45 -0.059105 -0.017361 0.071342
46 -0.010880 -0.095279 0.087001
47 0.026231 -0.200642 0.045006
48 0.221909 -0.147161 0.561391
49 0.023205 0.088985 0.447007
50 0.077504 -0.101896 0.281727
51 -0.061139 -0.246474 -0.615992
52 -0.043046 -0.091805 0.419526
53 0.040397 0.056701 0.553015
54 -0.029684 -0.075471 0.646883
55 0.023959 0.059089 0.443054
56 0.174925 -0.132551 0.844924
57 0.020643 0.200229 0.653244
58 -0.255127 0.096478 -1.344088
59 -0.046103 0.007843 0.356284
60 0.164974 0.084239 0.350722
61 -0.040684 0.061011 0.115750
62 -0.137971 -0.056313 -0.160854
63 0.026653 -0.033724 0.128348
64 -0.084650 -0.008827 0.033593
65 0.025126 0.039066 0.096143
66 0.197930 -0.019273 0.363696
67 0.073992 -0.057292 -0.089552
68 0.101084 -0.021319 -0.062393
69 0.044353 -0.090329 -0.193249
70 0.014068 0.217690 -0.296052
71 -0.109816 -0.097948 -0.076053
72 -0.096441 0.083770 -0.004533
73 0.014597 -0.001214 -0.040370
74 0.020840 0.007600 0.022925
75 0.002393 0.009479 -0.064083
76 0.019609 0.011530 -0.042009
77 -0.012339 -0.001569 -0.035947
78 -0.038455 0.016143 0.023972
79 -0.002947 0.011112 -0.008799
80 -0.018858 -0.000745 -0.024784
81 -0.013847 0.022301 0.010656
82 0.001472 -0.019561 0.036782
83 0.020394 0.015760 0.007651
84 0.019588 -0.020740 0.014445
85 0.001097 0.031015 0.094114
86 0.002963 0.043384 0.048381
87 0.007646 0.038041 0.106479
88 0.016387 0.049553 0.106778
89 -0.010875 0.027462 0.110172
90 -0.022073 0.040878 0.086827
91 0.009855 -0.034430 -0.102977
92 0.019036 -0.013860 -0.108886
93 -0.005381 -0.034762 -0.118063
94 -0.009220 -0.010241 -0.109083
95 -0.005569 -0.020104 -0.099302
96 -0.010566 -0.005278 -0.088434
97 -0.002529 0.022732 0.150322
98 -0.003254 0.017523 0.157126
99 -0.000094 0.024751 0.155824
100 -0.000437 0.020894 0.165473
101 0.003170 0.022890 0.151574
102 0.005199 0.019617 0.158724
103 0.003943 -0.013659 0.018064
104 0.004302 -0.020381 0.016891
105 -0.000671 -0.016269 0.010796
106 0.000776 -0.020200 0.008640
107 -0.002778 -0.012430 0.018515
108 -0.003940 -0.018490 0.015313
109 -0.000462 -0.170993 -0.166523
110 0.000203 -0.170567 -0.169793
111 0.002166 -0.169498 -0.168516
112 0.002875 -0.168547 -0.173306
113 -0.002797 -0.167991 -0.169192
114 -0.004070 -0.170020 -0.173956
115 -0.000632 0.067080 -0.204036
116 -0.000353 0.073273 -0.205446
117 -0.002801 0.067165 -0.201426
118 -0.003287 0.070108 -0.203726
119 0.003081 0.064642 -0.202579
120 0.001761 0.072116 -0.200841
121 -0.000036 0.067484 -0.342840
122 -0.000175 0.066180 -0.339341
123 0.000657 0.068543 -0.336603
124 0.001141 0.067112 -0.335426
125 -0.000684 0.067367 -0.350105
126 -0.000732 0.064547 -0.350088
127 0.000002 -0.030023 -0.205290
128 -0.000042 -0.030691 -0.207511
129 0.000101 -0.030706 -0.210217
130 0.000137 -0.030959 -0.209767
131 -0.000082 -0.028672 -0.196951
132 -0.000157 -0.028984 -0.195915
133 -1.387345 -0.716094 -0.079140
----------------------------------------
Tot 0.041209 -0.072614 -0.152675
----------------------------------------
Max 1.387345
Res 0.186578 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.387345 constrained
Stress-tensor-Voigt (kbar): -19.47 -19.08 -9.12 -0.16 -0.29 0.38
(Free)E + p*V (eV/cell) -117928.5397
Target enthalpy (eV/cell) -117981.1138
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.759 1.848 -0.028 1.638 1.900 1.671 -0.076 -0.141 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.747 1.844 -0.026 1.645 1.887 1.658 -0.078 -0.133 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.758 1.842 -0.027 1.664 1.918 1.624 -0.073 -0.139 -0.079
0.006 0.006 0.003 0.006 0.007
4 6.752 1.819 -0.021 1.724 1.749 1.725 -0.089 -0.088 -0.093
0.007 0.005 0.004 0.005 0.006
5 6.731 1.849 -0.025 1.643 1.900 1.620 -0.076 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.780 1.849 -0.031 1.642 1.913 1.669 -0.077 -0.140 -0.074
0.007 0.006 0.004 0.006 0.007
7 6.775 1.845 -0.029 1.637 1.925 1.665 -0.073 -0.146 -0.080
0.007 0.006 0.004 0.006 0.007
8 6.749 1.847 -0.027 1.651 1.903 1.636 -0.079 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
9 6.765 1.815 -0.021 1.722 1.774 1.725 -0.095 -0.092 -0.090
0.004 0.006 0.003 0.005 0.009
10 6.760 1.852 -0.030 1.673 1.901 1.629 -0.079 -0.141 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.732 1.852 -0.027 1.653 1.888 1.623 -0.075 -0.134 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.803 1.813 -0.018 1.719 1.764 1.763 -0.083 -0.083 -0.100
0.009 0.004 0.004 0.005 0.006
25 6.791 1.860 -0.040 1.744 1.752 1.741 -0.098 -0.107 -0.094
0.006 0.007 0.006 0.007 0.006
26 6.791 1.859 -0.040 1.734 1.761 1.748 -0.096 -0.108 -0.099
0.006 0.007 0.005 0.008 0.006
27 6.802 1.877 -0.050 1.749 1.756 1.752 -0.110 -0.109 -0.099
0.008 0.008 0.007 0.007 0.006
28 6.810 1.860 -0.044 1.755 1.749 1.763 -0.097 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.817 1.860 -0.045 1.764 1.765 1.750 -0.104 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
30 6.787 1.860 -0.040 1.746 1.738 1.748 -0.097 -0.104 -0.098
0.006 0.007 0.006 0.008 0.006
31 6.803 1.860 -0.042 1.757 1.753 1.749 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
32 6.781 1.860 -0.039 1.744 1.742 1.736 -0.098 -0.103 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.785 1.859 -0.039 1.743 1.750 1.739 -0.097 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.799 1.871 -0.048 1.750 1.790 1.718 -0.106 -0.105 -0.102
0.007 0.007 0.006 0.006 0.007
35 6.806 1.860 -0.043 1.748 1.766 1.751 -0.099 -0.110 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.791 1.884 -0.053 1.773 1.751 1.721 -0.106 -0.110 -0.104
0.007 0.007 0.008 0.007 0.007
49 6.819 1.855 -0.042 1.766 1.749 1.769 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.835 1.857 -0.045 1.779 1.759 1.769 -0.109 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.813 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.105 -0.103
0.007 0.007 0.006 0.007 0.006
54 6.807 1.855 -0.040 1.760 1.751 1.755 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.760 1.750 1.758 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.855 -0.041 1.756 1.752 1.762 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.848 1.860 -0.049 1.779 1.758 1.786 -0.111 -0.102 -0.111
0.007 0.009 0.006 0.009 0.007
59 6.817 1.856 -0.042 1.762 1.758 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.818 1.855 -0.042 1.757 1.763 1.763 -0.102 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.144 0.339 0.237 1.961 1.979 1.967 1.978 1.953 0.010
0.008 0.010 0.008 0.010 0.229 0.229 0.228
14 11.125 0.313 0.252 1.957 1.974 1.963 1.975 1.948 0.010
0.008 0.011 0.009 0.011 0.227 0.235 0.231
15 11.166 0.342 0.247 1.964 1.976 1.971 1.983 1.962 0.009
0.006 0.008 0.005 0.008 0.244 0.227 0.213
16 11.138 0.331 0.241 1.959 1.979 1.969 1.972 1.968 0.009
0.007 0.010 0.008 0.009 0.213 0.230 0.234
17 11.135 0.323 0.244 1.965 1.973 1.968 1.978 1.963 0.009
0.008 0.010 0.007 0.009 0.231 0.231 0.217
18 11.125 0.324 0.243 1.956 1.977 1.967 1.976 1.968 0.009
0.008 0.010 0.008 0.009 0.211 0.229 0.229
19 11.125 0.318 0.249 1.951 1.974 1.961 1.973 1.954 0.011
0.009 0.011 0.010 0.011 0.230 0.232 0.230
20 11.139 0.324 0.247 1.971 1.976 1.971 1.978 1.959 0.008
0.008 0.009 0.007 0.009 0.226 0.233 0.215
21 11.136 0.330 0.244 1.940 1.974 1.963 1.978 1.965 0.010
0.009 0.011 0.009 0.011 0.233 0.234 0.225
22 11.182 0.096 0.424 1.979 1.977 1.979 1.969 1.975 0.005
0.006 0.005 0.006 0.007 0.250 0.247 0.256
23 11.129 0.316 0.250 1.949 1.974 1.964 1.973 1.958 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
24 11.201 0.373 0.250 1.966 1.982 1.973 1.979 1.963 0.008
0.006 0.007 0.004 0.008 0.234 0.222 0.225
37 11.202 0.376 0.223 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.007 0.006 0.005 0.226 0.230 0.238
38 11.181 0.352 0.230 1.975 1.978 1.973 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.236 0.226 0.229
39 11.179 0.297 0.273 1.977 1.979 1.971 1.977 1.973 0.005
0.004 0.006 0.005 0.006 0.233 0.237 0.236
40 11.185 0.368 0.220 1.974 1.978 1.972 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.225 0.230
41 11.193 0.379 0.215 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.225 0.234
42 11.195 0.386 0.211 1.974 1.980 1.975 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.233 0.223 0.231
43 11.186 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.223 0.234
44 11.213 0.402 0.207 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.234 0.229 0.228
45 11.178 0.353 0.228 1.974 1.978 1.972 1.977 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
46 11.196 0.380 0.214 1.974 1.979 1.974 1.980 1.973 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.233
47 11.202 0.397 0.207 1.973 1.979 1.975 1.979 1.978 0.006
0.006 0.008 0.006 0.006 0.221 0.223 0.239
48 11.188 0.269 0.305 1.977 1.973 1.966 1.979 1.975 0.005
0.005 0.006 0.005 0.004 0.242 0.243 0.232
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.172 0.323 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.232
63 11.169 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.174 0.332 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.233
65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.142 0.312 0.243 1.976 1.979 1.975 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.219 0.229
67 11.172 0.338 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
68 11.180 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.179 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
70 11.177 0.334 0.238 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.233 0.232
71 11.175 0.344 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.175 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.970 0.481 0.036 0.186 0.254 0.184 0.108 0.065 0.111
0.127 0.095 0.056 0.125 0.143
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1428 MB
siesta: ==============================
Begin CG move = 61
==============================
outcoor: Atomic coordinates (fractional):
0.47961843 0.41896370 0.37734960 1 1 O
0.48088712 0.92086853 0.37365475 1 2 O
0.98627510 0.16924321 0.37519578 1 3 O
1.00705203 0.66031074 0.37824617 1 4 O
0.65091002 0.16851458 0.37600245 1 5 O
0.64545308 0.67733127 0.38064202 1 6 O
0.81655567 0.42194900 0.38057649 1 7 O
0.81946274 0.91911208 0.37550551 1 8 O
0.14957157 0.44098870 0.37438016 1 9 O
0.14898076 0.91480526 0.37896575 1 10 O
0.31294167 0.17282964 0.37569766 1 11 O
0.31913595 0.66707925 0.38697783 1 12 O
0.64954890 0.33768344 0.36946684 2 13 Zn
0.65018249 0.83950756 0.36729440 2 14 Zn
0.97585893 0.33460659 0.37072966 2 15 Zn
0.98530022 0.83539293 0.36728525 2 16 Zn
0.31576540 0.33818861 0.36535933 2 17 Zn
0.31469888 0.82999355 0.36957642 2 18 Zn
0.48164391 0.08819165 0.36598494 2 19 Zn
0.48696838 0.58669826 0.36939201 2 20 Zn
0.15042589 0.08029537 0.36754185 2 21 Zn
0.01856164 0.53368916 0.34409789 2 22 Zn
0.81849453 0.08716099 0.36599690 2 23 Zn
0.80093337 0.58920261 0.37400809 2 24 Zn
0.65191695 0.33212016 0.32401409 1 25 O
0.65465914 0.82823065 0.32325048 1 26 O
0.98502944 0.34409574 0.32576641 1 27 O
0.98380982 0.83724725 0.32426892 1 28 O
0.31961860 0.32835483 0.32226985 1 29 O
0.31563949 0.82915599 0.32529443 1 30 O
0.48511255 0.08173464 0.32260492 1 31 O
0.48722344 0.58246732 0.32493714 1 32 O
0.14927496 0.08155947 0.32293987 1 33 O
0.14084971 0.58640244 0.31565583 1 34 O
0.81976555 0.08621864 0.32207099 1 35 O
0.83012951 0.58067403 0.32546427 1 36 O
0.81376171 0.41290419 0.30928537 2 37 Zn
0.81654954 0.92091409 0.30946338 2 38 Zn
0.15639105 0.40746179 0.30770744 2 39 Zn
0.15189627 0.91377268 0.30973557 2 40 Zn
0.48561362 0.41467469 0.31028017 2 41 Zn
0.48431410 0.91225283 0.31093193 2 42 Zn
0.65043956 0.16619630 0.30883295 2 43 Zn
0.65178734 0.66269738 0.30944094 2 44 Zn
0.31779634 0.16196562 0.30846633 2 45 Zn
0.32114530 0.66813700 0.30921284 2 46 Zn
0.98555009 0.17261537 0.30962941 2 47 Zn
0.96930461 0.68549462 0.30548655 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17647579 0.59553442 0.38452450 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 62
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.5776 D
Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.9951 -117980.9681 -117981.0539 0.1337 -5.0915
Dipole moment in unit cell = -0.0000 0.0000 -11.6457 D
Electric field for dipole correction = 0.000000 -0.000000 0.003219 Ry/Bohr/e
siesta: 2 -117985.6252 -117980.3979 -117980.4894 1.8125 -3.9905
Dipole moment in unit cell = -0.0000 0.0000 -8.0148 D
Electric field for dipole correction = 0.000000 -0.000000 0.002215 Ry/Bohr/e
siesta: 3 -117980.9930 -117980.9564 -117981.0014 0.1040 -5.0567
Dipole moment in unit cell = -0.0000 0.0000 -7.9097 D
Electric field for dipole correction = 0.000000 -0.000000 0.002186 Ry/Bohr/e
siesta: 4 -117980.9766 -117980.9595 -117981.0472 0.0656 -5.0739
Dipole moment in unit cell = -0.0000 0.0000 -7.9329 D
Electric field for dipole correction = 0.000000 -0.000000 0.002193 Ry/Bohr/e
siesta: 5 -117980.9809 -117980.9573 -117981.0434 0.0879 -5.0736
Dipole moment in unit cell = -0.0000 0.0000 -7.7406 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 6 -117980.9610 -117980.9587 -117981.0447 0.0577 -5.1075
Dipole moment in unit cell = -0.0000 0.0000 -7.7020 D
Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e
siesta: 7 -117980.9609 -117980.9533 -117981.0384 0.0610 -5.1205
Dipole moment in unit cell = -0.0000 0.0000 -7.6968 D
Electric field for dipole correction = 0.000000 -0.000000 0.002127 Ry/Bohr/e
siesta: 8 -117980.9563 -117980.9405 -117981.0249 0.0301 -5.1274
Dipole moment in unit cell = -0.0000 0.0000 -7.8049 D
Electric field for dipole correction = 0.000000 -0.000000 0.002157 Ry/Bohr/e
siesta: 9 -117980.9612 -117980.9358 -117981.0199 0.0309 -5.1159
Dipole moment in unit cell = -0.0000 0.0000 -7.7841 D
Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e
siesta: 10 -117980.9582 -117980.9336 -117981.0157 0.0322 -5.1158
Dipole moment in unit cell = -0.0000 0.0000 -7.6623 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 11 -117980.9510 -117980.9275 -117981.0111 0.0318 -5.1196
Dipole moment in unit cell = -0.0000 0.0000 -7.7003 D
Electric field for dipole correction = 0.000000 -0.000000 0.002128 Ry/Bohr/e
siesta: 12 -117980.9510 -117980.9264 -117981.0149 0.0316 -5.1158
Dipole moment in unit cell = -0.0000 0.0000 -7.7595 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 13 -117980.9463 -117980.9254 -117981.0130 0.0236 -5.1073
Dipole moment in unit cell = -0.0000 0.0000 -7.7865 D
Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e
siesta: 14 -117980.9452 -117980.9253 -117981.0121 0.0087 -5.1023
Dipole moment in unit cell = -0.0000 0.0000 -7.7832 D
Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e
siesta: 15 -117980.9447 -117980.9262 -117981.0131 0.0064 -5.1034
Dipole moment in unit cell = -0.0000 0.0000 -7.7449 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 16 -117980.9432 -117980.9284 -117981.0151 0.0060 -5.1086
Dipole moment in unit cell = -0.0000 0.0000 -7.7173 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 17 -117980.9431 -117980.9294 -117981.0163 0.0051 -5.1129
Dipole moment in unit cell = -0.0000 0.0000 -7.7154 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 18 -117980.9430 -117980.9297 -117981.0168 0.0041 -5.1129
Dipole moment in unit cell = -0.0000 0.0000 -7.7125 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 19 -117980.9426 -117980.9321 -117981.0191 0.0065 -5.1119
Dipole moment in unit cell = -0.0000 0.0000 -7.7246 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 20 -117980.9424 -117980.9333 -117981.0205 0.0046 -5.1097
Dipole moment in unit cell = -0.0000 0.0000 -7.7239 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 21 -117980.9423 -117980.9342 -117981.0215 0.0029 -5.1102
Dipole moment in unit cell = -0.0000 0.0000 -7.7190 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 22 -117980.9422 -117980.9349 -117981.0221 0.0022 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.7284 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 23 -117980.9422 -117980.9366 -117981.0239 0.0011 -5.1097
Dipole moment in unit cell = -0.0000 0.0000 -7.7256 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 24 -117980.9422 -117980.9366 -117981.0238 0.0010 -5.1101
Dipole moment in unit cell = -0.0000 0.0000 -7.7246 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 25 -117980.9422 -117980.9379 -117981.0252 0.0009 -5.1106
Dipole moment in unit cell = -0.0000 0.0000 -7.7252 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 26 -117980.9422 -117980.9383 -117981.0255 0.0009 -5.1107
Dipole moment in unit cell = -0.0000 0.0000 -7.7252 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 27 -117980.9422 -117980.9387 -117981.0259 0.0006 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.7247 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 28 -117980.9422 -117980.9393 -117981.0265 0.0007 -5.1110
Dipole moment in unit cell = -0.0000 0.0000 -7.7249 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 29 -117980.9422 -117980.9396 -117981.0268 0.0005 -5.1109
Dipole moment in unit cell = -0.0000 0.0000 -7.7247 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 30 -117980.9422 -117980.9398 -117981.0271 0.0005 -5.1110
Dipole moment in unit cell = -0.0000 0.0000 -7.7265 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: E_KS(eV) = -117980.9403
siesta: Atomic forces (eV/Ang):
1 -0.022684 0.193523 0.075864
2 -0.070622 -0.104291 0.168374
3 -0.017346 -0.151968 0.198967
4 0.589738 -0.705864 -0.097072
5 -0.030983 -0.034384 -0.004686
6 -0.487625 0.378579 0.106612
7 -0.052076 0.265206 -0.056203
8 -0.068581 0.123914 0.103101
9 0.077995 1.127759 0.300606
10 0.276071 0.152766 -0.041987
11 0.128173 -0.113707 0.013422
12 2.578353 1.389120 -0.132285
13 0.091255 -0.034286 -0.160039
14 0.145593 -0.190244 -0.102472
15 0.099230 -0.248381 0.197114
16 -0.063080 0.118452 -0.014491
17 0.264330 -0.221150 -0.003984
18 0.146330 0.221238 -0.113319
19 0.038896 0.226411 -0.050006
20 -0.142520 0.111981 -0.061721
21 0.194940 -0.407376 -0.090255
22 -0.825833 -0.508311 0.724570
23 -0.172516 -0.121611 -0.128428
24 0.567436 -0.411497 0.106598
25 -0.086814 -0.060190 0.128036
26 -0.000863 0.137222 -0.004223
27 0.160051 0.060076 -0.057733
28 -0.150357 0.006194 0.001717
29 -0.185810 0.215634 0.209850
30 0.044242 -0.045837 0.051455
31 -0.022382 -0.008935 -0.133793
32 -0.429199 0.134491 -0.029121
33 0.080999 0.162575 -0.018172
34 0.612121 0.123063 -0.183532
35 -0.079442 0.301930 0.130462
36 -0.198242 0.097458 0.075247
37 -0.060486 -0.011496 -0.075196
38 0.018382 -0.144882 0.131804
39 0.256322 0.077397 -0.228502
40 0.119457 0.067570 -0.034816
41 0.062997 -0.024727 -0.097548
42 -0.019470 -0.015187 0.023842
43 0.002409 0.152440 0.128482
44 0.083367 -0.056844 0.011898
45 -0.085182 -0.108201 0.156853
46 -0.109533 -0.125896 -0.095154
47 0.069702 -0.222866 0.009255
48 0.188383 0.075493 0.189431
49 0.024104 0.070493 0.381233
50 0.061254 -0.082869 0.249037
51 -0.045611 -0.188360 -0.475499
52 -0.025483 -0.089189 0.406865
53 0.027967 0.052323 0.497979
54 -0.029422 -0.065136 0.612088
55 0.013151 0.052347 0.400444
56 0.153286 -0.125447 0.806060
57 0.025234 0.198026 0.633896
58 -0.233134 0.128648 -0.914304
59 -0.042143 0.009337 0.333080
60 0.095639 0.044685 0.479867
61 -0.029605 0.062339 0.111065
62 -0.114384 -0.036208 -0.112121
63 0.028475 -0.029072 0.118040
64 -0.073850 0.006560 0.054768
65 0.011877 0.033748 0.100022
66 0.164583 0.015604 0.301405
67 0.087784 -0.058957 -0.095356
68 0.087410 -0.030568 -0.056391
69 0.016391 -0.093533 -0.175290
70 0.011078 0.179156 -0.269426
71 -0.094726 -0.085004 -0.073879
72 -0.081249 0.057687 -0.003314
73 0.012630 -0.000024 -0.041259
74 0.019349 0.006791 0.010197
75 0.001448 0.008960 -0.059530
76 0.016020 0.011702 -0.044242
77 -0.009623 -0.000509 -0.036219
78 -0.034616 0.010168 0.014759
79 -0.005502 0.009329 -0.002698
80 -0.015231 -0.000031 -0.021474
81 -0.008057 0.021377 0.011978
82 0.000892 -0.013904 0.029359
83 0.017292 0.012868 0.005058
84 0.016613 -0.017024 0.013548
85 0.000336 0.031147 0.095160
86 0.001551 0.042196 0.056988
87 0.006629 0.037510 0.104255
88 0.014202 0.046508 0.107759
89 -0.009151 0.029087 0.108879
90 -0.018454 0.038204 0.090861
91 0.007975 -0.030374 -0.104615
92 0.015599 -0.015127 -0.108379
93 -0.005842 -0.030538 -0.114671
94 -0.007137 -0.011789 -0.108474
95 -0.003258 -0.018543 -0.099044
96 -0.009181 -0.006693 -0.090752
97 -0.002199 0.022834 0.151402
98 -0.002947 0.018097 0.156780
99 -0.000017 0.024653 0.156186
100 -0.000075 0.021187 0.163482
101 0.002662 0.022527 0.151969
102 0.004396 0.020040 0.157773
103 0.003844 -0.014487 0.017210
104 0.003907 -0.019825 0.016424
105 -0.001077 -0.016652 0.011037
106 0.000460 -0.019698 0.009289
107 -0.002307 -0.013188 0.017837
108 -0.003227 -0.017997 0.015458
109 -0.000228 -0.171061 -0.166940
110 0.000350 -0.170210 -0.169508
111 0.001871 -0.169766 -0.168782
112 0.002285 -0.168403 -0.172560
113 -0.002708 -0.168352 -0.169367
114 -0.003618 -0.169817 -0.172947
115 -0.000718 0.067674 -0.203988
116 -0.000580 0.072635 -0.204944
117 -0.002375 0.067602 -0.201331
118 -0.002838 0.069731 -0.203722
119 0.002752 0.065175 -0.202925
120 0.001526 0.071687 -0.201126
121 -0.000079 0.067397 -0.342701
122 -0.000241 0.066257 -0.339411
123 0.000611 0.068407 -0.336575
124 0.001012 0.067187 -0.335637
125 -0.000607 0.067148 -0.350012
126 -0.000551 0.064666 -0.350284
127 -0.000004 -0.030028 -0.205236
128 -0.000039 -0.030653 -0.207465
129 0.000109 -0.030749 -0.210160
130 0.000113 -0.030949 -0.209725
131 -0.000079 -0.028721 -0.196891
132 -0.000132 -0.028952 -0.195880
133 -3.824257 -2.062413 -0.328177
----------------------------------------
Tot -0.266773 -0.386756 -0.464916
----------------------------------------
Max 3.824257
Res 0.320823 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.824257 constrained
Stress-tensor-Voigt (kbar): -20.30 -19.31 -8.89 -0.60 -0.23 0.47
(Free)E + p*V (eV/cell) -117927.5471
Target enthalpy (eV/cell) -117981.0275
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.846 -0.028 1.643 1.905 1.669 -0.077 -0.142 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.753 1.843 -0.027 1.649 1.890 1.660 -0.078 -0.134 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.767 1.841 -0.027 1.665 1.927 1.628 -0.073 -0.141 -0.080
0.006 0.006 0.003 0.006 0.007
4 6.739 1.814 -0.017 1.712 1.770 1.696 -0.087 -0.091 -0.085
0.007 0.005 0.004 0.005 0.005
5 6.732 1.849 -0.025 1.645 1.900 1.620 -0.076 -0.135 -0.074
0.007 0.006 0.003 0.006 0.006
6 6.782 1.848 -0.031 1.646 1.914 1.666 -0.078 -0.140 -0.073
0.007 0.006 0.004 0.006 0.007
7 6.775 1.845 -0.029 1.641 1.926 1.662 -0.074 -0.146 -0.079
0.007 0.006 0.004 0.006 0.007
8 6.748 1.847 -0.027 1.652 1.899 1.639 -0.079 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
9 6.757 1.814 -0.021 1.701 1.787 1.721 -0.088 -0.094 -0.091
0.004 0.006 0.003 0.005 0.009
10 6.759 1.851 -0.029 1.674 1.899 1.631 -0.080 -0.141 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.734 1.850 -0.026 1.656 1.888 1.624 -0.075 -0.135 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.833 1.822 -0.023 1.729 1.757 1.793 -0.085 -0.082 -0.109
0.009 0.005 0.005 0.006 0.006
25 6.791 1.860 -0.040 1.742 1.754 1.740 -0.097 -0.107 -0.094
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.039 1.733 1.757 1.749 -0.096 -0.107 -0.099
0.006 0.007 0.005 0.007 0.006
27 6.803 1.879 -0.051 1.745 1.760 1.756 -0.111 -0.111 -0.101
0.008 0.008 0.007 0.007 0.006
28 6.808 1.861 -0.044 1.758 1.747 1.758 -0.097 -0.107 -0.103
0.006 0.007 0.006 0.008 0.007
29 6.815 1.860 -0.044 1.760 1.768 1.748 -0.103 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
30 6.786 1.860 -0.039 1.744 1.738 1.749 -0.096 -0.103 -0.099
0.006 0.007 0.006 0.007 0.006
31 6.800 1.860 -0.042 1.757 1.749 1.749 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
32 6.780 1.859 -0.038 1.746 1.743 1.735 -0.097 -0.103 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.783 1.859 -0.038 1.743 1.748 1.738 -0.097 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.811 1.869 -0.050 1.752 1.800 1.726 -0.108 -0.108 -0.104
0.007 0.006 0.006 0.006 0.008
35 6.807 1.860 -0.043 1.748 1.767 1.750 -0.098 -0.111 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.791 1.883 -0.052 1.760 1.759 1.724 -0.104 -0.110 -0.104
0.007 0.006 0.008 0.006 0.007
49 6.820 1.855 -0.042 1.766 1.750 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.770 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.835 1.856 -0.045 1.780 1.758 1.770 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.814 1.855 -0.041 1.761 1.754 1.761 -0.103 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.809 1.855 -0.040 1.761 1.751 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.759 1.751 1.759 -0.102 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.855 -0.041 1.756 1.753 1.761 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.842 1.859 -0.048 1.775 1.760 1.782 -0.109 -0.104 -0.110
0.007 0.008 0.006 0.009 0.007
59 6.818 1.856 -0.042 1.762 1.758 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.815 1.855 -0.041 1.756 1.762 1.762 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.142 0.338 0.238 1.961 1.979 1.966 1.978 1.953 0.010
0.008 0.010 0.008 0.010 0.229 0.229 0.227
14 11.126 0.315 0.251 1.958 1.975 1.963 1.975 1.949 0.010
0.008 0.011 0.009 0.010 0.226 0.235 0.231
15 11.169 0.342 0.250 1.965 1.976 1.971 1.983 1.961 0.009
0.006 0.008 0.005 0.008 0.246 0.227 0.213
16 11.130 0.320 0.247 1.957 1.979 1.967 1.972 1.966 0.009
0.007 0.010 0.008 0.009 0.214 0.231 0.232
17 11.133 0.322 0.245 1.965 1.974 1.968 1.978 1.963 0.009
0.008 0.009 0.007 0.009 0.230 0.231 0.217
18 11.124 0.322 0.245 1.956 1.977 1.968 1.977 1.968 0.009
0.007 0.010 0.008 0.009 0.208 0.229 0.230
19 11.123 0.317 0.249 1.951 1.974 1.960 1.973 1.954 0.011
0.009 0.011 0.010 0.011 0.230 0.232 0.229
20 11.143 0.327 0.246 1.972 1.977 1.972 1.978 1.961 0.008
0.008 0.009 0.007 0.008 0.228 0.233 0.211
21 11.134 0.331 0.243 1.940 1.975 1.962 1.978 1.965 0.011
0.009 0.011 0.008 0.011 0.232 0.233 0.224
22 11.166 0.062 0.438 1.977 1.976 1.980 1.970 1.976 0.005
0.006 0.005 0.006 0.006 0.254 0.245 0.259
23 11.128 0.317 0.250 1.949 1.974 1.964 1.973 1.958 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.228
24 11.195 0.378 0.247 1.964 1.983 1.971 1.980 1.963 0.008
0.005 0.007 0.004 0.009 0.230 0.220 0.223
37 11.201 0.368 0.228 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.007 0.006 0.005 0.228 0.230 0.238
38 11.178 0.348 0.232 1.974 1.978 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.237 0.225 0.229
39 11.187 0.306 0.271 1.976 1.979 1.971 1.978 1.974 0.005
0.004 0.006 0.005 0.006 0.231 0.238 0.237
40 11.184 0.364 0.223 1.974 1.978 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
41 11.190 0.372 0.219 1.975 1.978 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.225 0.235
42 11.193 0.385 0.211 1.974 1.980 1.975 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.222 0.230
43 11.185 0.365 0.222 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.233 0.223 0.234
44 11.209 0.399 0.207 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.228 0.228
45 11.180 0.357 0.226 1.974 1.978 1.972 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.235
46 11.201 0.385 0.212 1.975 1.979 1.974 1.980 1.973 0.007
0.005 0.007 0.005 0.006 0.231 0.229 0.232
47 11.196 0.390 0.210 1.972 1.979 1.975 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.221 0.223 0.239
48 11.188 0.285 0.291 1.977 1.974 1.968 1.980 1.976 0.005
0.005 0.006 0.005 0.004 0.242 0.240 0.230
61 11.167 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.172 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.232
63 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.174 0.333 0.236 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.233
65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.146 0.315 0.242 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.220 0.230
67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
68 11.180 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.177 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.229
70 11.177 0.335 0.237 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.233 0.232
71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.174 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.978 0.478 0.036 0.185 0.253 0.183 0.111 0.066 0.109
0.126 0.093 0.056 0.130 0.151
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1433 MB
siesta: ==============================
Begin CG move = 62
==============================
outcoor: Atomic coordinates (fractional):
0.47862850 0.41880610 0.37745100 1 1 O
0.48094263 0.92062768 0.37378716 1 2 O
0.98629963 0.16921790 0.37518479 1 3 O
1.01001118 0.66019194 0.37870294 1 4 O
0.65078437 0.16846687 0.37601976 1 5 O
0.64628597 0.67702591 0.38050035 1 6 O
0.81634186 0.42235320 0.38053956 1 7 O
0.81885111 0.91938990 0.37550349 1 8 O
0.14913775 0.44223052 0.37484294 1 9 O
0.14920243 0.91558117 0.37910547 1 10 O
0.31324576 0.17266042 0.37593962 1 11 O
0.32098680 0.66687967 0.38676706 1 12 O
0.64964952 0.33774573 0.36929309 2 13 Zn
0.65019477 0.83879454 0.36735169 2 14 Zn
0.97598072 0.33507076 0.37056699 2 15 Zn
0.98532904 0.83606185 0.36709574 2 16 Zn
0.31573192 0.33773059 0.36515345 2 17 Zn
0.31408125 0.83028958 0.36953073 2 18 Zn
0.48157169 0.08850681 0.36600520 2 19 Zn
0.48758499 0.58649900 0.36952841 2 20 Zn
0.15106590 0.07982810 0.36744334 2 21 Zn
0.01938280 0.54030672 0.34404060 2 22 Zn
0.81792490 0.08694209 0.36588487 2 23 Zn
0.80219881 0.58845699 0.37321582 2 24 Zn
0.65199886 0.33175053 0.32421172 1 25 O
0.65451039 0.82849607 0.32327133 1 26 O
0.98542399 0.34490588 0.32586752 1 27 O
0.98392046 0.83448722 0.32408828 1 28 O
0.31905508 0.32842614 0.32228648 1 29 O
0.31524943 0.82940573 0.32535800 1 30 O
0.48494605 0.08185678 0.32258040 1 31 O
0.48773306 0.58274149 0.32513286 1 32 O
0.14960442 0.08197025 0.32295851 1 33 O
0.14389205 0.58573207 0.31458736 1 34 O
0.81983928 0.08574189 0.32213500 1 35 O
0.83079487 0.58079013 0.32569810 1 36 O
0.81430634 0.41222085 0.30932700 2 37 Zn
0.81704527 0.91974127 0.30952023 2 38 Zn
0.15550381 0.40648192 0.30761853 2 39 Zn
0.15178484 0.91384843 0.30973553 2 40 Zn
0.48565708 0.41447660 0.31038168 2 41 Zn
0.48406186 0.91232514 0.31110998 2 42 Zn
0.65059102 0.16561956 0.30894187 2 43 Zn
0.65173596 0.66303912 0.30945688 2 44 Zn
0.31780790 0.16179761 0.30853272 2 45 Zn
0.32393464 0.66874175 0.30894730 2 46 Zn
0.98562475 0.17269386 0.30962267 2 47 Zn
0.96852223 0.68488496 0.30501068 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17444504 0.59325582 0.38549158 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 63
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3264 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0837 -117980.9773 -117981.0646 0.0506 -5.1538
Dipole moment in unit cell = -0.0000 0.0000 -25.0834 D
Electric field for dipole correction = 0.000000 -0.000000 0.006933 Ry/Bohr/e
siesta: 2 -118015.3374 -117979.3577 -117979.4487 1.8345 -2.5899
Dipole moment in unit cell = -0.0000 0.0000 -7.5706 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: 3 -117981.0610 -117980.9702 -117981.0137 0.0455 -5.1336
Dipole moment in unit cell = -0.0000 0.0000 -7.6404 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 4 -117981.0571 -117980.9678 -117981.0559 0.0407 -5.1265
Dipole moment in unit cell = -0.0000 0.0000 -7.7559 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 5 -117981.0501 -117980.9636 -117981.0502 0.0368 -5.1120
Dipole moment in unit cell = -0.0000 0.0000 -7.7127 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 6 -117981.0466 -117980.9661 -117981.0514 0.0342 -5.1160
Dipole moment in unit cell = -0.0000 0.0000 -7.6503 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 7 -117981.0434 -117980.9715 -117981.0578 0.0294 -5.1199
Dipole moment in unit cell = -0.0000 0.0000 -8.0081 D
Electric field for dipole correction = 0.000000 -0.000000 0.002213 Ry/Bohr/e
siesta: 8 -117981.0464 -117980.9688 -117981.0567 0.0170 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -8.0296 D
Electric field for dipole correction = 0.000000 -0.000000 0.002219 Ry/Bohr/e
siesta: 9 -117981.0477 -117980.9701 -117981.0540 0.0176 -5.0729
Dipole moment in unit cell = -0.0000 0.0000 -7.8881 D
Electric field for dipole correction = 0.000000 -0.000000 0.002180 Ry/Bohr/e
siesta: 10 -117981.0435 -117980.9807 -117981.0645 0.0103 -5.0954
Dipole moment in unit cell = -0.0000 0.0000 -7.7958 D
Electric field for dipole correction = 0.000000 -0.000000 0.002155 Ry/Bohr/e
siesta: 11 -117981.0416 -117980.9882 -117981.0726 0.0168 -5.1095
Dipole moment in unit cell = -0.0000 0.0000 -7.7551 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 12 -117981.0402 -117980.9924 -117981.0779 0.0092 -5.1146
Dipole moment in unit cell = -0.0000 0.0000 -7.7167 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 13 -117981.0395 -117980.9961 -117981.0819 0.0083 -5.1196
Dipole moment in unit cell = -0.0000 0.0000 -7.7489 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 14 -117981.0392 -117980.9982 -117981.0846 0.0029 -5.1154
Dipole moment in unit cell = -0.0000 0.0000 -7.7142 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 15 -117981.0386 -117981.0055 -117981.0912 0.0074 -5.1187
Dipole moment in unit cell = -0.0000 0.0000 -7.7364 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 16 -117981.0383 -117981.0107 -117981.0970 0.0038 -5.1148
Dipole moment in unit cell = -0.0000 0.0000 -7.7638 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 17 -117981.0381 -117981.0151 -117981.1011 0.0030 -5.1105
Dipole moment in unit cell = -0.0000 0.0000 -7.7643 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 18 -117981.0379 -117981.0173 -117981.1030 0.0026 -5.1103
Dipole moment in unit cell = -0.0000 0.0000 -7.7462 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 19 -117981.0378 -117981.0191 -117981.1048 0.0018 -5.1127
Dipole moment in unit cell = -0.0000 0.0000 -7.7386 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: 20 -117981.0377 -117981.0203 -117981.1064 0.0018 -5.1137
Dipole moment in unit cell = -0.0000 0.0000 -7.7538 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 21 -117981.0377 -117981.0247 -117981.1108 0.0014 -5.1120
Dipole moment in unit cell = -0.0000 0.0000 -7.7454 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 22 -117981.0377 -117981.0288 -117981.1148 0.0009 -5.1136
Dipole moment in unit cell = -0.0000 0.0000 -7.7435 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 23 -117981.0376 -117981.0294 -117981.1154 0.0007 -5.1139
Dipole moment in unit cell = -0.0000 0.0000 -7.7455 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 24 -117981.0376 -117981.0308 -117981.1169 0.0005 -5.1135
Dipole moment in unit cell = -0.0000 0.0000 -7.7412 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0326
siesta: Atomic forces (eV/Ang):
1 0.084272 0.117576 0.058809
2 -0.063557 -0.035374 0.109747
3 -0.013342 -0.140470 0.139441
4 0.143458 -0.405028 -0.231681
5 -0.024454 0.005792 -0.008354
6 -0.265551 0.223799 0.130282
7 -0.035047 0.132249 -0.044213
8 0.041334 0.035656 0.079635
9 0.068940 0.610310 0.132874
10 0.167595 0.030849 -0.047925
11 0.077175 -0.070853 -0.041625
12 1.217424 0.729453 -0.205683
13 0.018346 -0.006702 -0.059573
14 0.087733 -0.048572 -0.099330
15 0.115910 -0.145600 0.093465
16 -0.020752 0.105659 0.115904
17 0.162638 -0.092340 0.101434
18 0.160150 0.061535 -0.054407
19 0.046398 0.071516 -0.025898
20 -0.195971 0.114153 -0.078490
21 0.062734 -0.186455 -0.027878
22 -0.239876 -0.375785 0.475432
23 -0.040255 -0.027391 -0.057747
24 0.359768 -0.130432 0.368115
25 -0.069142 -0.025588 0.037142
26 0.004289 0.084590 -0.002944
27 0.101436 -0.029285 -0.051428
28 -0.089068 0.250120 0.131827
29 -0.114638 0.178286 0.197939
30 0.066599 -0.059287 0.025943
31 -0.007597 -0.019707 -0.086882
32 -0.331205 0.063947 -0.072844
33 0.010115 0.086986 -0.019199
34 0.123116 0.099870 0.164070
35 -0.026077 0.251309 0.065329
36 -0.261101 0.077196 0.002472
37 -0.047357 0.092104 -0.049541
38 -0.015251 0.059177 0.104797
39 0.172506 0.073146 -0.137775
40 0.092331 0.038936 -0.025158
41 0.043275 0.006400 -0.074446
42 -0.002240 -0.013113 -0.051449
43 0.002812 0.116218 0.058322
44 0.066193 -0.091895 0.008270
45 -0.063118 -0.039927 0.105361
46 -0.019511 -0.096246 0.038521
47 0.036691 -0.204656 0.036374
48 0.216741 -0.101677 0.476233
49 0.022858 0.084448 0.430709
50 0.073422 -0.096675 0.272947
51 -0.057648 -0.231967 -0.581508
52 -0.038388 -0.090371 0.415964
53 0.038166 0.055631 0.539518
54 -0.029967 -0.073774 0.638163
55 0.021275 0.058003 0.432297
56 0.168704 -0.131008 0.835570
57 0.021850 0.199691 0.648547
58 -0.251340 0.104320 -1.230903
59 -0.045201 0.008416 0.349880
60 0.148727 0.074857 0.383635
61 -0.037923 0.061296 0.114596
62 -0.131053 -0.050719 -0.147859
63 0.027265 -0.032541 0.126043
64 -0.082519 -0.004946 0.039689
65 0.021679 0.037392 0.097441
66 0.189055 -0.010213 0.348223
67 0.077339 -0.057431 -0.090497
68 0.097144 -0.023994 -0.060231
69 0.037442 -0.090759 -0.188144
70 0.013418 0.207311 -0.288067
71 -0.105949 -0.094737 -0.075506
72 -0.092205 0.077328 -0.004097
73 0.014113 -0.000891 -0.040993
74 0.020608 0.007442 0.019499
75 0.001993 0.009424 -0.063176
76 0.018456 0.011777 -0.042520
77 -0.011501 -0.001187 -0.036230
78 -0.037459 0.014600 0.021324
79 -0.003710 0.010646 -0.007238
80 -0.017765 -0.000715 -0.023897
81 -0.012085 0.022075 0.010966
82 0.001378 -0.018161 0.034675
83 0.019464 0.014997 0.006701
84 0.018651 -0.019909 0.014010
85 0.000821 0.031075 0.094448
86 0.002535 0.043096 0.050548
87 0.007399 0.037953 0.105866
88 0.015826 0.048791 0.106821
89 -0.010370 0.027879 0.109923
90 -0.021073 0.040127 0.087917
91 0.009317 -0.033415 -0.103597
92 0.018080 -0.014167 -0.108823
93 -0.005516 -0.033712 -0.117237
94 -0.008648 -0.010694 -0.108934
95 -0.004916 -0.019739 -0.099339
96 -0.010186 -0.005659 -0.089107
97 -0.002449 0.022747 0.150811
98 -0.003226 0.017652 0.157307
99 -0.000051 0.024725 0.156101
100 -0.000254 0.020991 0.165184
101 0.002982 0.022800 0.151900
102 0.004974 0.019780 0.158611
103 0.003911 -0.013832 0.017937
104 0.004203 -0.020175 0.016878
105 -0.000815 -0.016330 0.011008
106 0.000666 -0.020009 0.008928
107 -0.002623 -0.012581 0.018480
108 -0.003725 -0.018357 0.015503
109 -0.000392 -0.171035 -0.166893
110 0.000243 -0.170482 -0.169966
111 0.002080 -0.169603 -0.168861
112 0.002702 -0.168533 -0.173440
113 -0.002767 -0.168112 -0.169473
114 -0.003937 -0.169980 -0.173907
115 -0.000660 0.067206 -0.204262
116 -0.000414 0.073037 -0.205584
117 -0.002679 0.067258 -0.201656
118 -0.003151 0.069946 -0.203972
119 0.002985 0.064760 -0.202933
120 0.001694 0.071948 -0.201196
121 -0.000047 0.067579 -0.342228
122 -0.000196 0.066337 -0.338782
123 0.000667 0.068609 -0.336031
124 0.001120 0.067261 -0.334917
125 -0.000654 0.067438 -0.349513
126 -0.000690 0.064711 -0.349562
127 0.000002 -0.030129 -0.205850
128 -0.000036 -0.030776 -0.208081
129 0.000102 -0.030823 -0.210777
130 0.000125 -0.031053 -0.210339
131 -0.000082 -0.028796 -0.197510
132 -0.000150 -0.029071 -0.196487
133 -1.978918 -1.040033 -0.117540
----------------------------------------
Tot -0.083027 0.116720 -0.079827
----------------------------------------
Max 1.978918
Res 0.208068 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.978918 constrained
Stress-tensor-Voigt (kbar): -19.64 -19.13 -9.04 -0.27 -0.28 0.41
(Free)E + p*V (eV/cell) -117928.3803
Target enthalpy (eV/cell) -117981.1186
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.847 -0.028 1.639 1.901 1.670 -0.077 -0.141 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.748 1.844 -0.027 1.646 1.888 1.659 -0.078 -0.134 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.760 1.842 -0.027 1.664 1.920 1.625 -0.073 -0.140 -0.079
0.006 0.006 0.003 0.006 0.007
4 6.749 1.817 -0.020 1.721 1.754 1.718 -0.089 -0.089 -0.091
0.007 0.005 0.004 0.005 0.006
5 6.731 1.849 -0.025 1.644 1.900 1.620 -0.076 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
6 6.780 1.848 -0.031 1.643 1.913 1.668 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.007
7 6.775 1.845 -0.029 1.638 1.926 1.664 -0.073 -0.146 -0.080
0.007 0.006 0.004 0.006 0.007
8 6.748 1.847 -0.027 1.651 1.902 1.637 -0.079 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
9 6.763 1.815 -0.021 1.716 1.778 1.724 -0.093 -0.093 -0.091
0.004 0.006 0.003 0.005 0.009
10 6.760 1.852 -0.029 1.673 1.900 1.629 -0.079 -0.141 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.733 1.852 -0.027 1.654 1.888 1.624 -0.075 -0.134 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.811 1.815 -0.019 1.722 1.763 1.771 -0.084 -0.083 -0.103
0.009 0.005 0.005 0.005 0.006
25 6.791 1.860 -0.040 1.744 1.752 1.741 -0.098 -0.107 -0.094
0.006 0.007 0.006 0.007 0.006
26 6.791 1.859 -0.040 1.734 1.760 1.748 -0.096 -0.108 -0.099
0.006 0.007 0.005 0.008 0.006
27 6.802 1.878 -0.050 1.748 1.757 1.753 -0.110 -0.110 -0.100
0.008 0.008 0.007 0.007 0.006
28 6.810 1.861 -0.044 1.756 1.749 1.762 -0.097 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.817 1.860 -0.045 1.763 1.766 1.749 -0.103 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
30 6.787 1.860 -0.039 1.746 1.738 1.748 -0.096 -0.103 -0.098
0.006 0.007 0.006 0.008 0.006
31 6.802 1.860 -0.042 1.757 1.752 1.749 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
32 6.781 1.860 -0.038 1.745 1.742 1.736 -0.098 -0.103 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.785 1.859 -0.039 1.743 1.750 1.739 -0.097 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.802 1.871 -0.049 1.750 1.793 1.720 -0.107 -0.106 -0.103
0.007 0.006 0.006 0.006 0.008
35 6.806 1.860 -0.042 1.748 1.766 1.751 -0.099 -0.110 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.791 1.884 -0.053 1.769 1.753 1.722 -0.106 -0.110 -0.104
0.007 0.007 0.008 0.007 0.007
49 6.819 1.855 -0.042 1.766 1.749 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.835 1.857 -0.045 1.779 1.759 1.769 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.813 1.855 -0.041 1.761 1.753 1.761 -0.102 -0.105 -0.103
0.007 0.007 0.006 0.008 0.006
54 6.808 1.855 -0.040 1.760 1.751 1.755 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.814 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.760 1.750 1.759 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.855 -0.041 1.756 1.752 1.761 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.846 1.859 -0.049 1.778 1.759 1.785 -0.110 -0.102 -0.111
0.007 0.009 0.006 0.009 0.007
59 6.818 1.856 -0.042 1.762 1.758 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.817 1.855 -0.041 1.757 1.763 1.763 -0.102 -0.109 -0.103
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.339 0.238 1.961 1.979 1.967 1.978 1.953 0.010
0.008 0.010 0.008 0.010 0.229 0.229 0.228
14 11.126 0.314 0.252 1.958 1.974 1.963 1.975 1.949 0.010
0.008 0.011 0.009 0.011 0.227 0.235 0.231
15 11.167 0.342 0.248 1.964 1.976 1.971 1.983 1.962 0.009
0.006 0.008 0.005 0.007 0.245 0.227 0.213
16 11.136 0.328 0.243 1.959 1.979 1.969 1.972 1.967 0.009
0.007 0.010 0.008 0.009 0.213 0.230 0.233
17 11.135 0.323 0.244 1.965 1.973 1.968 1.978 1.963 0.009
0.008 0.010 0.007 0.009 0.231 0.231 0.217
18 11.125 0.323 0.244 1.956 1.977 1.967 1.976 1.968 0.009
0.007 0.010 0.008 0.009 0.210 0.229 0.229
19 11.125 0.318 0.249 1.951 1.974 1.961 1.973 1.954 0.011
0.009 0.011 0.010 0.011 0.230 0.232 0.229
20 11.140 0.325 0.247 1.971 1.976 1.971 1.978 1.959 0.008
0.008 0.009 0.007 0.009 0.227 0.233 0.214
21 11.135 0.330 0.244 1.940 1.974 1.963 1.978 1.965 0.011
0.009 0.011 0.009 0.011 0.233 0.233 0.225
22 11.177 0.087 0.428 1.978 1.977 1.979 1.969 1.975 0.005
0.006 0.005 0.006 0.006 0.251 0.247 0.257
23 11.129 0.316 0.250 1.949 1.974 1.964 1.973 1.958 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
24 11.199 0.375 0.250 1.966 1.982 1.972 1.979 1.963 0.008
0.006 0.007 0.004 0.008 0.233 0.222 0.224
37 11.202 0.374 0.224 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.007 0.006 0.005 0.227 0.230 0.238
38 11.180 0.351 0.230 1.975 1.978 1.973 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.237 0.226 0.229
39 11.181 0.299 0.273 1.976 1.979 1.971 1.978 1.973 0.005
0.004 0.006 0.005 0.006 0.232 0.238 0.236
40 11.185 0.367 0.221 1.974 1.978 1.972 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.234 0.225 0.230
41 11.192 0.377 0.216 1.975 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.230 0.225 0.234
42 11.195 0.385 0.211 1.974 1.980 1.975 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.233 0.222 0.231
43 11.186 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.223 0.234
44 11.212 0.401 0.207 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.234 0.228 0.228
45 11.179 0.354 0.227 1.974 1.978 1.972 1.977 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
46 11.197 0.381 0.214 1.975 1.979 1.974 1.980 1.973 0.007
0.005 0.007 0.005 0.006 0.230 0.228 0.233
47 11.201 0.395 0.208 1.973 1.979 1.975 1.979 1.978 0.006
0.006 0.008 0.006 0.006 0.221 0.223 0.239
48 11.188 0.274 0.301 1.977 1.973 1.967 1.979 1.975 0.005
0.005 0.006 0.005 0.004 0.242 0.242 0.232
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.172 0.323 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.232
63 11.169 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.174 0.333 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.233
65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.143 0.313 0.243 1.976 1.979 1.975 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.219 0.229
67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
68 11.180 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.178 0.343 0.232 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
70 11.177 0.334 0.238 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.229 0.233 0.232
71 11.175 0.344 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.174 0.347 0.227 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.227 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.972 0.480 0.036 0.185 0.254 0.184 0.109 0.065 0.110
0.127 0.095 0.056 0.127 0.145
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 20. Mean atomic displacement = 0.0328
* Maximum dynamic memory allocated = 1437 MB
siesta: ==============================
Begin CG move = 63
==============================
outcoor: Atomic coordinates (fractional):
0.48007363 0.41932543 0.37737007 1 1 O
0.48066911 0.92081197 0.37370325 1 2 O
0.98622700 0.16884979 0.37528989 1 3 O
1.00698489 0.65918464 0.37801031 1 4 O
0.65085279 0.16853964 0.37599380 1 5 O
0.64443325 0.67802076 0.38075377 1 6 O
0.81647977 0.42225044 0.38055398 1 7 O
0.81970886 0.91916275 0.37555848 1 8 O
0.14987578 0.44249285 0.37438404 1 9 O
0.14948890 0.91475200 0.37890876 1 10 O
0.31313903 0.17265956 0.37562630 1 11 O
0.32278354 0.66918232 0.38688017 1 12 O
0.64959068 0.33765315 0.36945898 2 13 Zn
0.65046731 0.83949920 0.36721840 2 14 Zn
0.97621608 0.33410988 0.37082090 2 15 Zn
0.98522710 0.83557104 0.36739617 2 16 Zn
0.31630359 0.33801000 0.36546367 2 17 Zn
0.31533483 0.83011424 0.36954876 2 18 Zn
0.48180881 0.08833715 0.36596416 2 19 Zn
0.48621542 0.58705783 0.36931543 2 20 Zn
0.15051511 0.07985177 0.36754129 2 21 Zn
0.01762795 0.53142462 0.34442235 2 22 Zn
0.81846610 0.08712306 0.36597907 2 23 Zn
0.80188103 0.58896822 0.37439491 2 24 Zn
0.65167588 0.33211467 0.32400280 1 25 O
0.65470015 0.82842221 0.32324476 1 26 O
0.98528979 0.34386588 0.32571411 1 27 O
0.98349836 0.83845635 0.32438876 1 28 O
0.31934569 0.32884706 0.32239759 1 29 O
0.31592811 0.82894273 0.32530005 1 30 O
0.48511788 0.08165665 0.32255198 1 31 O
0.48604741 0.58259881 0.32485353 1 32 O
0.14924832 0.08173147 0.32292381 1 33 O
0.14070094 0.58680695 0.31595793 1 34 O
0.81966686 0.08701715 0.32210254 1 35 O
0.82915461 0.58087171 0.32542351 1 36 O
0.81350802 0.41328905 0.30924510 2 37 Zn
0.81640976 0.92129440 0.30952230 2 38 Zn
0.15711631 0.40784670 0.30763254 2 39 Zn
0.15221856 0.91386927 0.30971895 2 40 Zn
0.48574732 0.41472874 0.31021259 2 41 Zn
0.48435250 0.91220256 0.31086567 2 42 Zn
0.65042130 0.16663016 0.30885173 2 43 Zn
0.65201322 0.66237504 0.30944351 2 44 Zn
0.31758773 0.16188295 0.30852390 2 45 Zn
0.32057576 0.66775465 0.30928643 2 46 Zn
0.98565659 0.17202125 0.30965466 2 47 Zn
0.97015559 0.68531705 0.30588742 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17036937 0.59300064 0.38427153 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 64
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2120 D
Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2652 -117981.2802 -117981.3663 0.0890 -5.0980
Dipole moment in unit cell = -0.0000 0.0000 -21.4673 D
Electric field for dipole correction = 0.000000 -0.000000 0.005934 Ry/Bohr/e
siesta: 2 -118002.7925 -117979.8329 -117979.9259 1.8277 -2.8461
Dipole moment in unit cell = -0.0000 0.0000 -7.5282 D
Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e
siesta: 3 -117981.2336 -117981.2666 -117981.3407 0.0857 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.6494 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 4 -117981.2286 -117981.2583 -117981.3461 0.0824 -5.0718
Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 5 -117981.2255 -117981.2523 -117981.3380 0.0783 -5.0746
Dipole moment in unit cell = -0.0000 0.0000 -7.4595 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 6 -117981.2169 -117981.2276 -117981.3127 0.0538 -5.1215
Dipole moment in unit cell = -0.0000 0.0000 -7.5452 D
Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e
siesta: 7 -117981.2151 -117981.2130 -117981.3019 0.0440 -5.1208
Dipole moment in unit cell = -0.0000 0.0000 -7.7014 D
Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e
siesta: 8 -117981.2151 -117981.1907 -117981.2780 0.0490 -5.1104
Dipole moment in unit cell = -0.0000 0.0000 -7.7080 D
Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e
siesta: 9 -117981.2170 -117981.1731 -117981.2569 0.0298 -5.1187
Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 10 -117981.2162 -117981.1451 -117981.2290 0.0167 -5.1250
Dipole moment in unit cell = -0.0000 0.0000 -7.6726 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 11 -117981.2142 -117981.1450 -117981.2315 0.0181 -5.1225
Dipole moment in unit cell = -0.0000 0.0000 -7.7538 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 12 -117981.2082 -117981.1417 -117981.2287 0.0109 -5.1082
Dipole moment in unit cell = -0.0000 0.0000 -7.7410 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 13 -117981.2078 -117981.1423 -117981.2285 0.0110 -5.1095
Dipole moment in unit cell = -0.0000 0.0000 -7.7327 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 14 -117981.2058 -117981.1481 -117981.2345 0.0052 -5.1062
Dipole moment in unit cell = -0.0000 0.0000 -7.7399 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: 15 -117981.2055 -117981.1512 -117981.2378 0.0043 -5.1038
Dipole moment in unit cell = -0.0000 0.0000 -7.6803 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 16 -117981.2049 -117981.1617 -117981.2482 0.0059 -5.1084
Dipole moment in unit cell = -0.0000 0.0000 -7.6769 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 17 -117981.2049 -117981.1631 -117981.2500 0.0042 -5.1088
Dipole moment in unit cell = -0.0000 0.0000 -7.6686 D
Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e
siesta: 18 -117981.2049 -117981.1722 -117981.2592 0.0043 -5.1074
Dipole moment in unit cell = -0.0000 0.0000 -7.6684 D
Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e
siesta: 19 -117981.2050 -117981.1742 -117981.2610 0.0036 -5.1070
Dipole moment in unit cell = -0.0000 0.0000 -7.6681 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 20 -117981.2048 -117981.1842 -117981.2709 0.0021 -5.1052
Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 21 -117981.2048 -117981.1859 -117981.2726 0.0012 -5.1042
Dipole moment in unit cell = -0.0000 0.0000 -7.6730 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 22 -117981.2048 -117981.1880 -117981.2747 0.0012 -5.1044
Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 23 -117981.2048 -117981.1919 -117981.2787 0.0010 -5.1042
Dipole moment in unit cell = -0.0000 0.0000 -7.6749 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 24 -117981.2048 -117981.1929 -117981.2797 0.0009 -5.1044
Dipole moment in unit cell = -0.0000 0.0000 -7.6754 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 25 -117981.2048 -117981.1938 -117981.2805 0.0007 -5.1048
Dipole moment in unit cell = -0.0000 0.0000 -7.6762 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 26 -117981.2048 -117981.1942 -117981.2809 0.0008 -5.1049
Dipole moment in unit cell = -0.0000 0.0000 -7.6763 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 27 -117981.2047 -117981.1973 -117981.2840 0.0006 -5.1052
Dipole moment in unit cell = -0.0000 0.0000 -7.6775 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 28 -117981.2046 -117981.2001 -117981.2869 0.0004 -5.1049
Dipole moment in unit cell = -0.0000 0.0000 -7.6764 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2006
siesta: Atomic forces (eV/Ang):
1 -0.044468 0.138087 0.072173
2 0.080933 0.010125 0.146526
3 0.026063 -0.129568 0.220151
4 0.082154 -0.398818 -0.043725
5 -0.009400 -0.029992 0.004211
6 -0.146140 0.141644 0.047546
7 0.089368 0.115711 -0.049802
8 -0.118824 0.120996 0.121137
9 -0.045774 0.322468 0.199005
10 0.197112 0.112434 -0.028333
11 0.081598 -0.103025 0.030786
12 -0.456406 -0.318632 -0.276680
13 0.075674 -0.025552 -0.172572
14 0.067479 -0.145863 -0.086521
15 -0.014906 -0.353846 0.232821
16 0.007786 0.150830 -0.060033
17 0.277116 -0.161654 -0.045150
18 0.072611 0.125008 -0.117414
19 0.045004 0.144141 -0.058320
20 -0.123925 0.083269 -0.065071
21 0.180586 -0.298463 -0.091501
22 -0.925661 -0.252686 0.144321
23 -0.185669 -0.110828 -0.114434
24 0.192244 -0.082251 0.010127
25 -0.049943 -0.014430 0.141063
26 -0.005175 0.095417 -0.011957
27 0.149371 0.137576 -0.016237
28 -0.105567 -0.117276 -0.032292
29 -0.130467 0.145220 0.196692
30 0.013205 0.010286 0.003152
31 -0.016649 0.005468 -0.122561
32 -0.282908 0.121081 -0.045557
33 0.100679 0.128926 -0.002568
34 0.468074 -0.003248 -0.059852
35 -0.102298 0.207733 0.128375
36 -0.079628 0.074600 0.123565
37 -0.054456 -0.090043 -0.045802
38 0.013121 -0.166757 0.082614
39 0.235798 0.156385 -0.186328
40 0.103729 0.042252 -0.014078
41 0.019806 -0.011574 -0.091375
42 -0.028295 -0.019219 0.019338
43 -0.027764 0.155067 0.085598
44 -0.006837 0.015818 0.029339
45 -0.041258 -0.041339 0.173588
46 -0.110282 -0.097190 -0.135122
47 0.067464 -0.099637 -0.035127
48 0.225947 0.108672 -0.018412
49 0.021279 0.065241 0.371288
50 0.057528 -0.069913 0.270026
51 -0.042161 -0.175605 -0.491398
52 -0.020999 -0.083814 0.406888
53 0.023938 0.047040 0.486677
54 -0.029935 -0.063985 0.596523
55 0.011274 0.056930 0.399737
56 0.144554 -0.128582 0.802213
57 0.027527 0.196980 0.633553
58 -0.240169 0.146910 -0.687265
59 -0.042701 0.017206 0.351393
60 0.084024 0.036640 0.490588
61 -0.030012 0.059520 0.113165
62 -0.096786 -0.016473 -0.097124
63 0.029577 -0.026903 0.122725
64 -0.073524 0.019109 0.059434
65 0.010857 0.034762 0.100311
66 0.148833 0.039406 0.292627
67 0.092109 -0.068093 -0.104879
68 0.086093 -0.037155 -0.053745
69 0.009761 -0.100233 -0.169838
70 0.004785 0.154937 -0.250189
71 -0.090846 -0.090482 -0.078865
72 -0.074716 0.053725 0.001715
73 0.012337 0.001304 -0.043643
74 0.017593 0.004317 0.004762
75 0.001160 0.009192 -0.060308
76 0.015619 0.009997 -0.044601
77 -0.008866 0.000076 -0.037293
78 -0.032384 0.006220 0.009653
79 -0.005818 0.009772 -0.000197
80 -0.014464 0.000606 -0.022012
81 -0.006711 0.021518 0.014408
82 0.001409 -0.011264 0.023994
83 0.016458 0.013226 0.005464
84 0.015508 -0.016641 0.011802
85 -0.000165 0.029827 0.095825
86 0.001284 0.042772 0.062357
87 0.006563 0.036321 0.104618
88 0.012734 0.046217 0.109053
89 -0.008653 0.028228 0.109501
90 -0.016845 0.038195 0.092271
91 0.007723 -0.027818 -0.105614
92 0.014023 -0.016082 -0.107758
93 -0.006195 -0.028110 -0.114474
94 -0.006000 -0.012551 -0.107151
95 -0.002690 -0.017766 -0.099785
96 -0.008771 -0.007145 -0.090615
97 -0.002162 0.023146 0.151787
98 -0.002688 0.018176 0.156594
99 0.000051 0.025027 0.156467
100 -0.000041 0.021110 0.162594
101 0.002500 0.022782 0.152122
102 0.004055 0.020024 0.157409
103 0.003834 -0.014953 0.017152
104 0.003737 -0.019481 0.015902
105 -0.001158 -0.016859 0.011405
106 0.000388 -0.019398 0.009201
107 -0.002205 -0.013684 0.017799
108 -0.002974 -0.017602 0.015103
109 -0.000131 -0.171434 -0.167167
110 0.000414 -0.169970 -0.169668
111 0.001831 -0.170249 -0.169033
112 0.002019 -0.168249 -0.172423
113 -0.002707 -0.168859 -0.169543
114 -0.003384 -0.169675 -0.172752
115 -0.000751 0.067811 -0.204316
116 -0.000625 0.072482 -0.204790
117 -0.002195 0.067647 -0.201588
118 -0.002675 0.069716 -0.203836
119 0.002622 0.065264 -0.203303
120 0.001437 0.071666 -0.201331
121 -0.000106 0.067524 -0.342404
122 -0.000251 0.066312 -0.339197
123 0.000617 0.068494 -0.336312
124 0.000944 0.067267 -0.335483
125 -0.000563 0.067226 -0.349746
126 -0.000498 0.064730 -0.350116
127 -0.000007 -0.030088 -0.205504
128 -0.000042 -0.030708 -0.207747
129 0.000111 -0.030830 -0.210428
130 0.000102 -0.031012 -0.210006
131 -0.000080 -0.028803 -0.197160
132 -0.000121 -0.029010 -0.196161
133 0.061217 0.253955 0.323742
----------------------------------------
Tot -0.164121 -0.075600 -0.611616
----------------------------------------
Max 0.925661
Res 0.155061 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.925661 constrained
Stress-tensor-Voigt (kbar): -19.36 -19.38 -8.91 0.10 -0.19 0.28
(Free)E + p*V (eV/cell) -117928.7414
Target enthalpy (eV/cell) -117981.2874
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.763 1.846 -0.028 1.640 1.904 1.671 -0.077 -0.141 -0.080
0.007 0.006 0.004 0.006 0.006
2 6.750 1.843 -0.027 1.647 1.888 1.660 -0.078 -0.134 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.769 1.841 -0.028 1.664 1.929 1.630 -0.073 -0.141 -0.080
0.006 0.006 0.003 0.006 0.007
4 6.761 1.817 -0.022 1.723 1.771 1.719 -0.091 -0.091 -0.093
0.008 0.005 0.004 0.005 0.006
5 6.733 1.848 -0.026 1.645 1.900 1.621 -0.076 -0.136 -0.074
0.007 0.006 0.003 0.006 0.006
6 6.777 1.849 -0.031 1.642 1.912 1.666 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.007
7 6.778 1.844 -0.029 1.642 1.926 1.665 -0.073 -0.146 -0.080
0.007 0.006 0.004 0.006 0.007
8 6.749 1.847 -0.027 1.654 1.900 1.637 -0.079 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
9 6.779 1.820 -0.026 1.731 1.784 1.727 -0.099 -0.094 -0.093
0.004 0.006 0.003 0.005 0.010
10 6.759 1.851 -0.029 1.675 1.899 1.630 -0.080 -0.141 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.736 1.850 -0.027 1.654 1.891 1.627 -0.075 -0.135 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.771 1.811 -0.014 1.702 1.769 1.725 -0.077 -0.086 -0.088
0.008 0.005 0.005 0.005 0.006
25 6.792 1.861 -0.040 1.741 1.755 1.741 -0.097 -0.107 -0.094
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.040 1.734 1.756 1.749 -0.096 -0.107 -0.099
0.006 0.007 0.005 0.007 0.006
27 6.801 1.879 -0.051 1.743 1.758 1.758 -0.110 -0.110 -0.102
0.008 0.008 0.007 0.007 0.006
28 6.807 1.861 -0.043 1.758 1.746 1.757 -0.097 -0.107 -0.103
0.006 0.007 0.006 0.008 0.006
29 6.815 1.860 -0.044 1.760 1.766 1.748 -0.103 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
30 6.785 1.860 -0.039 1.744 1.738 1.748 -0.096 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.800 1.860 -0.042 1.756 1.749 1.749 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.007 0.006
32 6.781 1.859 -0.038 1.745 1.745 1.734 -0.097 -0.103 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.785 1.859 -0.039 1.744 1.751 1.737 -0.097 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.810 1.869 -0.049 1.751 1.802 1.725 -0.108 -0.108 -0.104
0.007 0.006 0.006 0.006 0.008
35 6.808 1.860 -0.043 1.750 1.768 1.749 -0.099 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.790 1.883 -0.052 1.758 1.761 1.722 -0.104 -0.110 -0.104
0.007 0.006 0.007 0.006 0.007
49 6.820 1.855 -0.042 1.767 1.750 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.836 1.856 -0.045 1.780 1.758 1.770 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.749 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.814 1.855 -0.041 1.762 1.754 1.761 -0.103 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.809 1.855 -0.040 1.761 1.751 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.759 1.751 1.759 -0.102 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.855 -0.041 1.756 1.754 1.761 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.838 1.859 -0.047 1.772 1.760 1.780 -0.108 -0.104 -0.109
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.762 1.758 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.815 1.855 -0.041 1.755 1.762 1.761 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.141 0.337 0.238 1.961 1.979 1.966 1.978 1.953 0.010
0.008 0.010 0.008 0.010 0.228 0.229 0.227
14 11.127 0.315 0.251 1.958 1.974 1.963 1.975 1.949 0.010
0.008 0.011 0.009 0.011 0.227 0.236 0.231
15 11.174 0.347 0.249 1.966 1.976 1.972 1.983 1.961 0.009
0.006 0.008 0.005 0.007 0.246 0.227 0.211
16 11.128 0.319 0.247 1.957 1.979 1.967 1.973 1.967 0.009
0.007 0.010 0.008 0.009 0.212 0.231 0.233
17 11.132 0.322 0.244 1.965 1.974 1.968 1.979 1.963 0.009
0.008 0.009 0.006 0.009 0.229 0.230 0.215
18 11.122 0.317 0.248 1.955 1.977 1.967 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.212 0.231 0.229
19 11.123 0.317 0.249 1.951 1.974 1.960 1.973 1.954 0.011
0.009 0.011 0.010 0.011 0.230 0.233 0.229
20 11.144 0.325 0.247 1.971 1.976 1.971 1.978 1.959 0.008
0.008 0.009 0.007 0.009 0.227 0.234 0.216
21 11.134 0.331 0.243 1.940 1.975 1.963 1.978 1.965 0.010
0.009 0.011 0.008 0.011 0.232 0.233 0.224
22 11.161 0.046 0.448 1.977 1.977 1.980 1.971 1.976 0.005
0.006 0.004 0.006 0.007 0.255 0.245 0.260
23 11.128 0.316 0.250 1.949 1.975 1.964 1.973 1.959 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.228
24 11.197 0.382 0.246 1.965 1.984 1.971 1.981 1.963 0.008
0.005 0.007 0.004 0.009 0.231 0.219 0.222
37 11.202 0.369 0.227 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.231 0.238
38 11.178 0.349 0.231 1.974 1.978 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.236 0.225 0.229
39 11.187 0.306 0.271 1.976 1.979 1.971 1.978 1.974 0.005
0.004 0.006 0.005 0.006 0.231 0.238 0.237
40 11.185 0.365 0.223 1.974 1.978 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.230
41 11.191 0.371 0.219 1.975 1.978 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.235
42 11.193 0.384 0.211 1.974 1.979 1.975 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.222 0.231
43 11.184 0.363 0.223 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.233 0.223 0.234
44 11.209 0.400 0.206 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.228 0.228
45 11.181 0.359 0.225 1.974 1.978 1.972 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.235
46 11.197 0.380 0.214 1.975 1.979 1.974 1.980 1.972 0.007
0.005 0.007 0.005 0.006 0.231 0.229 0.232
47 11.194 0.386 0.212 1.972 1.979 1.975 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.220 0.223 0.239
48 11.191 0.293 0.285 1.977 1.974 1.969 1.980 1.976 0.005
0.005 0.006 0.005 0.004 0.242 0.240 0.230
61 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.172 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.232
63 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.174 0.333 0.236 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.234
65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.147 0.315 0.242 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.220 0.230
67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.230
68 11.179 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.177 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.229
70 11.178 0.336 0.237 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.004 0.503 0.034 0.182 0.254 0.178 0.111 0.065 0.124
0.131 0.095 0.058 0.125 0.144
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1440 MB
siesta: ==============================
Begin CG move = 64
==============================
outcoor: Atomic coordinates (fractional):
0.48151875 0.41984476 0.37728914 1 1 O
0.48039558 0.92099625 0.37361933 1 2 O
0.98615437 0.16848167 0.37539498 1 3 O
1.00395861 0.65817735 0.37731769 1 4 O
0.65092121 0.16861241 0.37596784 1 5 O
0.64258052 0.67901561 0.38100718 1 6 O
0.81661768 0.42214769 0.38056841 1 7 O
0.82056661 0.91893559 0.37561347 1 8 O
0.15061381 0.44275518 0.37392513 1 9 O
0.14977537 0.91392282 0.37871205 1 10 O
0.31303231 0.17265870 0.37531297 1 11 O
0.32458027 0.67148496 0.38699328 1 12 O
0.64953183 0.33756058 0.36962487 2 13 Zn
0.65073985 0.84020387 0.36708511 2 14 Zn
0.97645145 0.33314900 0.37107482 2 15 Zn
0.98512515 0.83508023 0.36769660 2 16 Zn
0.31687526 0.33828942 0.36577388 2 17 Zn
0.31658841 0.82993890 0.36956680 2 18 Zn
0.48204593 0.08816749 0.36592313 2 19 Zn
0.48484584 0.58761666 0.36910246 2 20 Zn
0.14996432 0.07987544 0.36763925 2 21 Zn
0.01587309 0.52254252 0.34480409 2 22 Zn
0.81900730 0.08730404 0.36607327 2 23 Zn
0.80156325 0.58947944 0.37557400 2 24 Zn
0.65135290 0.33247882 0.32379387 1 25 O
0.65488990 0.82834834 0.32321818 1 26 O
0.98515559 0.34282588 0.32556070 1 27 O
0.98307625 0.84242549 0.32468923 1 28 O
0.31963631 0.32926799 0.32250870 1 29 O
0.31660680 0.82847973 0.32524209 1 30 O
0.48528971 0.08145653 0.32252356 1 31 O
0.48436176 0.58245613 0.32457420 1 32 O
0.14889223 0.08149269 0.32288911 1 33 O
0.13750983 0.58788183 0.31732850 1 34 O
0.81949444 0.08829240 0.32207008 1 35 O
0.82751436 0.58095330 0.32514891 1 36 O
0.81270970 0.41435726 0.30916320 2 37 Zn
0.81577426 0.92284754 0.30952436 2 38 Zn
0.15872881 0.40921148 0.30764655 2 39 Zn
0.15265228 0.91389010 0.30970238 2 40 Zn
0.48583756 0.41498087 0.31004349 2 41 Zn
0.48464315 0.91207998 0.31062136 2 42 Zn
0.65025157 0.16764076 0.30876160 2 43 Zn
0.65229048 0.66171096 0.30943014 2 44 Zn
0.31736757 0.16196828 0.30851507 2 45 Zn
0.31721687 0.66676756 0.30962556 2 46 Zn
0.98568844 0.17134865 0.30968666 2 47 Zn
0.97178895 0.68574913 0.30676416 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16629370 0.59274546 0.38305147 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 65
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.8710 D
Electric field for dipole correction = 0.000000 -0.000000 0.001899 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1872 -117981.1904 -117981.2771 0.0749 -5.0979
Dipole moment in unit cell = -0.0000 0.0000 -34.6254 D
Electric field for dipole correction = 0.000000 -0.000000 0.009571 Ry/Bohr/e
siesta: 2 -118115.9658 -117977.2370 -117977.3302 2.8191 -2.5548
Dipole moment in unit cell = -0.0000 0.0000 -7.1689 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: 3 -117981.1363 -117981.1748 -117981.2658 0.0743 -5.0815
Dipole moment in unit cell = -0.0000 0.0000 -7.3254 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 4 -117981.1226 -117981.1634 -117981.2559 0.0726 -5.0729
Dipole moment in unit cell = -0.0000 0.0000 -7.4900 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 5 -117981.1146 -117981.1455 -117981.2354 0.0682 -5.0663
Dipole moment in unit cell = -0.0000 0.0000 -7.4518 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 6 -117981.1094 -117981.1376 -117981.2248 0.0631 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.3829 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 7 -117981.1050 -117981.1099 -117981.1974 0.0477 -5.1084
Dipole moment in unit cell = -0.0000 0.0000 -7.5572 D
Electric field for dipole correction = 0.000000 -0.000000 0.002089 Ry/Bohr/e
siesta: 8 -117981.1033 -117981.0749 -117981.1639 0.0351 -5.1044
Dipole moment in unit cell = -0.0000 0.0000 -7.6097 D
Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e
siesta: 9 -117981.1028 -117981.0573 -117981.1425 0.0290 -5.1018
Dipole moment in unit cell = -0.0000 0.0000 -7.6036 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 10 -117981.1015 -117981.0199 -117981.1043 0.0120 -5.1146
Dipole moment in unit cell = -0.0000 0.0000 -7.5938 D
Electric field for dipole correction = 0.000000 -0.000000 0.002099 Ry/Bohr/e
siesta: 11 -117981.1018 -117980.9996 -117981.0857 0.0165 -5.1173
Dipole moment in unit cell = -0.0000 0.0000 -7.6654 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 12 -117981.0983 -117980.9863 -117981.0739 0.0108 -5.1057
Dipole moment in unit cell = -0.0000 0.0000 -7.6898 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 13 -117981.0977 -117980.9836 -117981.0704 0.0109 -5.1015
Dipole moment in unit cell = -0.0000 0.0000 -7.6781 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 14 -117981.0954 -117980.9913 -117981.0780 0.0069 -5.0969
Dipole moment in unit cell = -0.0000 0.0000 -7.6663 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 15 -117981.0950 -117980.9962 -117981.0833 0.0061 -5.0957
Dipole moment in unit cell = -0.0000 0.0000 -7.6363 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 16 -117981.0946 -117981.0070 -117981.0942 0.0041 -5.0961
Dipole moment in unit cell = -0.0000 0.0000 -7.6261 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 17 -117981.0945 -117981.0091 -117981.0965 0.0035 -5.0970
Dipole moment in unit cell = -0.0000 0.0000 -7.5953 D
Electric field for dipole correction = 0.000000 -0.000000 0.002099 Ry/Bohr/e
siesta: 18 -117981.0943 -117981.0259 -117981.1133 0.0032 -5.0976
Dipole moment in unit cell = -0.0000 0.0000 -7.5880 D
Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e
siesta: 19 -117981.0944 -117981.0365 -117981.1241 0.0019 -5.0967
Dipole moment in unit cell = -0.0000 0.0000 -7.6020 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: 20 -117981.0943 -117981.0470 -117981.1345 0.0031 -5.0937
Dipole moment in unit cell = -0.0000 0.0000 -7.6003 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: 21 -117981.0943 -117981.0569 -117981.1442 0.0017 -5.0930
Dipole moment in unit cell = -0.0000 0.0000 -7.6082 D
Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e
siesta: 22 -117981.0943 -117981.0660 -117981.1532 0.0007 -5.0924
Dipole moment in unit cell = -0.0000 0.0000 -7.6007 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: 23 -117981.0943 -117981.0691 -117981.1562 0.0012 -5.0935
Dipole moment in unit cell = -0.0000 0.0000 -7.5976 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 24 -117981.0943 -117981.0708 -117981.1581 0.0013 -5.0940
Dipole moment in unit cell = -0.0000 0.0000 -7.5994 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 25 -117981.0942 -117981.0793 -117981.1666 0.0005 -5.0947
Dipole moment in unit cell = -0.0000 0.0000 -7.5987 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0803
siesta: Atomic forces (eV/Ang):
1 -0.201062 0.151408 0.084316
2 0.228777 0.062340 0.180765
3 0.068077 -0.115199 0.299756
4 0.085206 -0.355612 0.091995
5 0.004664 -0.064858 0.016064
6 0.008130 0.032579 0.016683
7 0.215972 0.112850 -0.058303
8 -0.275165 0.206123 0.164265
9 -0.090620 -0.017389 0.357513
10 0.228556 0.203056 0.005006
11 0.084710 -0.140055 0.069236
12 -1.609937 -1.169169 -0.373358
13 0.132710 -0.049383 -0.303009
14 0.040386 -0.236836 -0.064412
15 -0.138627 -0.666898 0.421736
16 0.045699 0.161706 -0.251277
17 0.385603 -0.226050 -0.231185
18 -0.098920 0.203919 -0.196963
19 0.036592 0.219000 -0.090428
20 0.040272 0.015681 -0.046309
21 0.305754 -0.413491 -0.165140
22 -1.400007 -0.005704 -0.402205
23 -0.332234 -0.206114 -0.166023
24 -0.012964 -0.018969 0.162579
25 -0.027832 -0.001008 0.238581
26 -0.012078 0.109927 -0.022061
27 0.188914 0.264380 -0.003140
28 -0.089103 -0.453848 -0.167426
29 -0.149911 0.112939 0.196072
30 -0.043003 0.069970 -0.022872
31 -0.023868 0.030220 -0.156895
32 -0.195787 0.177081 0.005480
33 0.189062 0.171770 0.013153
34 0.767398 -0.118160 -0.116497
35 -0.184143 0.157159 0.189670
36 0.109462 0.074182 0.207582
37 -0.078368 -0.183747 -0.038538
38 0.036549 -0.406229 0.068219
39 0.221868 0.206867 -0.238491
40 0.129618 0.041522 -0.001018
41 -0.009153 -0.020191 -0.105503
42 -0.063317 -0.027510 0.080708
43 -0.034679 0.203194 0.125013
44 -0.092781 0.147386 0.051831
45 -0.009746 -0.043286 0.229986
46 0.246365 -0.160086 -0.339892
47 0.108917 0.013962 -0.108991
48 0.072952 0.320498 -0.057568
49 0.020822 0.045934 0.314680
50 0.042887 -0.044195 0.269865
51 -0.029286 -0.125198 -0.398959
52 -0.005138 -0.077290 0.399103
53 0.011340 0.038104 0.431239
54 -0.029798 -0.054087 0.552124
55 0.001942 0.056287 0.367672
56 0.121088 -0.125620 0.768748
57 0.032759 0.195248 0.620776
58 -0.214417 0.177727 -0.260395
59 -0.040378 0.026003 0.352390
60 0.024818 0.003174 0.586610
61 -0.022407 0.057774 0.111203
62 -0.064368 0.017310 -0.048213
63 0.031662 -0.020937 0.118720
64 -0.066764 0.042546 0.079783
65 0.000606 0.032292 0.102784
66 0.110930 0.090194 0.242355
67 0.107584 -0.078914 -0.119523
68 0.074616 -0.051182 -0.048172
69 -0.017257 -0.109595 -0.152804
70 -0.002507 0.103812 -0.212529
71 -0.076836 -0.086316 -0.084235
72 -0.057905 0.030117 0.006515
73 0.010688 0.003396 -0.045741
74 0.014894 0.001230 -0.008571
75 0.000292 0.009101 -0.057198
76 0.012910 0.008157 -0.046593
77 -0.006390 0.001378 -0.037910
78 -0.027761 -0.002244 -0.001182
79 -0.008174 0.009085 0.007485
80 -0.011265 0.002001 -0.020000
81 -0.001263 0.021097 0.018685
82 0.001292 -0.004783 0.014541
83 0.013725 0.011606 0.004766
84 0.012660 -0.013507 0.010080
85 -0.001079 0.028411 0.096748
86 0.000198 0.042442 0.073142
87 0.005837 0.034564 0.103026
88 0.009985 0.043934 0.110999
89 -0.007119 0.028425 0.108692
90 -0.013073 0.036340 0.096148
91 0.006240 -0.022373 -0.108446
92 0.010400 -0.017896 -0.107257
93 -0.006988 -0.022814 -0.112520
94 -0.003594 -0.014371 -0.106070
95 -0.000470 -0.015642 -0.100751
96 -0.007547 -0.008602 -0.092584
97 -0.001882 0.023539 0.153153
98 -0.002231 0.018626 0.156298
99 0.000156 0.025338 0.157291
100 0.000236 0.021189 0.160623
101 0.002036 0.022793 0.152789
102 0.003238 0.020247 0.156687
103 0.003762 -0.015924 0.016808
104 0.003257 -0.018785 0.015374
105 -0.001548 -0.017324 0.012119
106 0.000130 -0.018771 0.009738
107 -0.001826 -0.014633 0.017542
108 -0.002294 -0.016855 0.015072
109 0.000114 -0.171673 -0.167697
110 0.000519 -0.169333 -0.169655
111 0.001607 -0.170723 -0.169485
112 0.001428 -0.167834 -0.171791
113 -0.002658 -0.169400 -0.169890
114 -0.002866 -0.169213 -0.171958
115 -0.000823 0.068204 -0.204772
116 -0.000803 0.071798 -0.204432
117 -0.001765 0.067820 -0.201922
118 -0.002254 0.069350 -0.204061
119 0.002290 0.065558 -0.204057
120 0.001204 0.071228 -0.201788
121 -0.000171 0.067521 -0.341855
122 -0.000288 0.066348 -0.338908
123 0.000600 0.068447 -0.335847
124 0.000845 0.067291 -0.335304
125 -0.000508 0.067074 -0.349237
126 -0.000321 0.064845 -0.349945
127 -0.000015 -0.030124 -0.205683
128 -0.000042 -0.030717 -0.207934
129 0.000122 -0.030908 -0.210603
130 0.000078 -0.031046 -0.210193
131 -0.000081 -0.028889 -0.197339
132 -0.000098 -0.029023 -0.196358
133 1.584601 1.282751 0.764500
----------------------------------------
Tot 0.351044 -0.399160 -0.384789
----------------------------------------
Max 1.609937
Res 0.229418 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.609937 constrained
Stress-tensor-Voigt (kbar): -19.32 -19.77 -8.86 0.35 -0.08 0.17
(Free)E + p*V (eV/cell) -117928.2785
Target enthalpy (eV/cell) -117981.1677
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.766 1.845 -0.028 1.641 1.908 1.671 -0.077 -0.142 -0.079
0.007 0.006 0.003 0.006 0.006
2 6.752 1.843 -0.027 1.647 1.889 1.661 -0.078 -0.134 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.778 1.840 -0.028 1.663 1.936 1.635 -0.073 -0.143 -0.081
0.006 0.006 0.003 0.006 0.007
4 6.773 1.817 -0.024 1.724 1.785 1.722 -0.093 -0.094 -0.094
0.008 0.006 0.004 0.005 0.006
5 6.735 1.848 -0.026 1.646 1.901 1.623 -0.076 -0.136 -0.074
0.007 0.006 0.003 0.006 0.006
6 6.773 1.850 -0.031 1.641 1.911 1.664 -0.077 -0.140 -0.074
0.006 0.006 0.004 0.006 0.007
7 6.780 1.844 -0.030 1.646 1.925 1.664 -0.074 -0.146 -0.081
0.007 0.006 0.003 0.006 0.007
8 6.750 1.846 -0.027 1.657 1.898 1.638 -0.080 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
9 6.796 1.825 -0.031 1.746 1.791 1.729 -0.105 -0.095 -0.096
0.005 0.007 0.004 0.005 0.010
10 6.758 1.850 -0.028 1.676 1.897 1.631 -0.080 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.739 1.849 -0.027 1.653 1.894 1.630 -0.074 -0.136 -0.078
0.006 0.006 0.003 0.006 0.007
12 6.736 1.810 -0.010 1.684 1.775 1.683 -0.070 -0.090 -0.074
0.008 0.005 0.005 0.005 0.005
25 6.792 1.861 -0.040 1.739 1.757 1.740 -0.097 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
26 6.787 1.860 -0.039 1.734 1.753 1.750 -0.097 -0.107 -0.099
0.006 0.007 0.005 0.007 0.006
27 6.801 1.880 -0.052 1.737 1.760 1.763 -0.110 -0.111 -0.104
0.008 0.008 0.007 0.007 0.006
28 6.803 1.862 -0.043 1.759 1.743 1.753 -0.098 -0.106 -0.101
0.007 0.007 0.006 0.008 0.006
29 6.812 1.860 -0.044 1.757 1.766 1.747 -0.102 -0.110 -0.097
0.007 0.008 0.006 0.008 0.007
30 6.784 1.860 -0.039 1.742 1.738 1.747 -0.096 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.797 1.860 -0.041 1.755 1.747 1.750 -0.100 -0.107 -0.099
0.007 0.008 0.005 0.007 0.006
32 6.780 1.859 -0.038 1.745 1.747 1.732 -0.097 -0.103 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.785 1.859 -0.039 1.745 1.752 1.735 -0.097 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.816 1.869 -0.050 1.751 1.807 1.730 -0.109 -0.111 -0.104
0.007 0.006 0.006 0.006 0.008
35 6.810 1.860 -0.043 1.751 1.770 1.748 -0.099 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.789 1.882 -0.051 1.747 1.769 1.723 -0.101 -0.111 -0.103
0.007 0.006 0.007 0.006 0.007
49 6.821 1.855 -0.043 1.768 1.751 1.767 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.836 1.856 -0.045 1.781 1.756 1.772 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.769 1.749 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.815 1.855 -0.041 1.763 1.754 1.761 -0.103 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.811 1.855 -0.040 1.762 1.751 1.758 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.816 1.856 -0.042 1.759 1.759 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.752 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.855 -0.041 1.756 1.755 1.760 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.831 1.858 -0.045 1.767 1.760 1.774 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.761 1.759 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.040 1.754 1.762 1.760 -0.101 -0.108 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.336 0.238 1.961 1.979 1.966 1.978 1.953 0.010
0.007 0.010 0.007 0.010 0.227 0.228 0.226
14 11.128 0.316 0.250 1.959 1.974 1.962 1.974 1.950 0.011
0.008 0.011 0.009 0.010 0.227 0.236 0.230
15 11.182 0.352 0.251 1.967 1.975 1.972 1.984 1.961 0.009
0.006 0.008 0.005 0.007 0.248 0.228 0.210
16 11.121 0.312 0.251 1.956 1.979 1.966 1.973 1.966 0.009
0.007 0.010 0.008 0.010 0.210 0.232 0.232
17 11.130 0.323 0.243 1.966 1.975 1.968 1.979 1.963 0.009
0.008 0.009 0.006 0.009 0.228 0.230 0.214
18 11.120 0.310 0.253 1.954 1.976 1.966 1.976 1.966 0.009
0.008 0.010 0.009 0.010 0.214 0.232 0.229
19 11.122 0.316 0.250 1.951 1.974 1.960 1.973 1.954 0.011
0.009 0.011 0.010 0.012 0.230 0.233 0.229
20 11.148 0.327 0.247 1.972 1.975 1.971 1.977 1.959 0.008
0.008 0.009 0.007 0.009 0.227 0.235 0.218
21 11.133 0.331 0.242 1.941 1.975 1.963 1.979 1.966 0.010
0.009 0.011 0.008 0.011 0.231 0.232 0.223
22 11.145 0.007 0.468 1.976 1.976 1.981 1.972 1.977 0.005
0.005 0.004 0.005 0.007 0.256 0.244 0.261
23 11.128 0.316 0.250 1.950 1.975 1.965 1.973 1.960 0.010
0.009 0.011 0.009 0.011 0.230 0.233 0.228
24 11.194 0.388 0.243 1.966 1.985 1.970 1.982 1.963 0.008
0.005 0.006 0.004 0.009 0.229 0.215 0.220
37 11.202 0.363 0.231 1.976 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.230 0.231 0.237
38 11.176 0.347 0.232 1.974 1.978 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.236 0.225 0.229
39 11.194 0.314 0.269 1.976 1.980 1.971 1.978 1.975 0.005
0.004 0.006 0.005 0.006 0.229 0.239 0.238
40 11.185 0.363 0.224 1.974 1.978 1.971 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.231
41 11.189 0.365 0.222 1.975 1.978 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.236
42 11.191 0.383 0.211 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.222 0.231
43 11.182 0.360 0.225 1.974 1.978 1.972 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.223 0.233
44 11.206 0.399 0.205 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.227 0.228
45 11.183 0.363 0.223 1.974 1.978 1.973 1.977 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
46 11.198 0.379 0.215 1.975 1.979 1.974 1.980 1.972 0.007
0.005 0.007 0.005 0.007 0.232 0.230 0.231
47 11.187 0.378 0.216 1.972 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.007 0.219 0.223 0.239
48 11.195 0.311 0.270 1.976 1.975 1.972 1.981 1.976 0.005
0.005 0.006 0.005 0.004 0.241 0.238 0.229
61 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.233
63 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.173 0.333 0.236 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.234
65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.152 0.318 0.241 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.222 0.231
67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.229
68 11.179 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.175 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 11.178 0.338 0.235 1.975 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.175 0.343 0.231 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.029 0.524 0.033 0.178 0.254 0.174 0.113 0.065 0.135
0.134 0.094 0.059 0.124 0.143
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1444 MB
siesta: ==============================
Begin CG move = 65
==============================
outcoor: Atomic coordinates (fractional):
0.48009260 0.41933224 0.37736901 1 1 O
0.48066552 0.92081439 0.37370214 1 2 O
0.98622604 0.16884495 0.37529127 1 3 O
1.00694517 0.65917142 0.37800122 1 4 O
0.65085369 0.16854060 0.37599346 1 5 O
0.64440892 0.67803382 0.38075709 1 6 O
0.81648158 0.42224909 0.38055417 1 7 O
0.81972012 0.91915976 0.37555920 1 8 O
0.14988547 0.44249629 0.37437801 1 9 O
0.14949266 0.91474111 0.37890618 1 10 O
0.31313763 0.17265955 0.37562218 1 11 O
0.32280713 0.66921254 0.38688165 1 12 O
0.64958991 0.33765194 0.36946116 2 13 Zn
0.65047088 0.83950845 0.36721665 2 14 Zn
0.97621917 0.33409727 0.37082423 2 15 Zn
0.98522576 0.83556459 0.36740011 2 16 Zn
0.31631110 0.33801367 0.36546774 2 17 Zn
0.31535128 0.83011194 0.36954900 2 18 Zn
0.48181192 0.08833492 0.36596362 2 19 Zn
0.48619744 0.58706517 0.36931264 2 20 Zn
0.15050788 0.07985208 0.36754258 2 21 Zn
0.01760491 0.53130802 0.34442736 2 22 Zn
0.81847320 0.08712544 0.36598030 2 23 Zn
0.80187686 0.58897493 0.37441039 2 24 Zn
0.65167164 0.33211945 0.32400005 1 25 O
0.65470264 0.82842124 0.32324441 1 26 O
0.98528803 0.34385223 0.32571210 1 27 O
0.98349282 0.83850846 0.32439270 1 28 O
0.31934951 0.32885259 0.32239905 1 29 O
0.31593702 0.82893665 0.32529929 1 30 O
0.48512014 0.08165402 0.32255160 1 31 O
0.48602528 0.58259694 0.32484986 1 32 O
0.14924365 0.08172834 0.32292335 1 33 O
0.14065905 0.58682106 0.31597592 1 34 O
0.81966460 0.08703389 0.32210211 1 35 O
0.82913308 0.58087278 0.32541990 1 36 O
0.81349754 0.41330308 0.30924403 2 37 Zn
0.81640142 0.92131479 0.30952232 2 38 Zn
0.15713748 0.40786462 0.30763273 2 39 Zn
0.15222425 0.91386954 0.30971874 2 40 Zn
0.48574851 0.41473205 0.31021037 2 41 Zn
0.48435632 0.91220095 0.31086246 2 42 Zn
0.65041907 0.16664343 0.30885055 2 43 Zn
0.65201686 0.66236632 0.30944333 2 44 Zn
0.31758484 0.16188407 0.30852378 2 45 Zn
0.32053166 0.66774169 0.30929088 2 46 Zn
0.98565701 0.17201243 0.30965508 2 47 Zn
0.97017703 0.68532272 0.30589893 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.17031587 0.59299729 0.38425551 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 66
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.6689 D
Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2407 -117981.0579 -117981.1453 0.0748 -5.1380
Dipole moment in unit cell = -0.0000 0.0000 -8.1636 D
Electric field for dipole correction = 0.000000 -0.000000 0.002256 Ry/Bohr/e
siesta: 2 -117984.9389 -117980.8281 -117980.9200 1.6437 -4.1211
Dipole moment in unit cell = -0.0000 0.0000 -7.7072 D
Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e
siesta: 3 -117981.2394 -117981.0714 -117981.1066 0.1451 -5.1095
Dipole moment in unit cell = -0.0000 0.0000 -7.6930 D
Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e
siesta: 4 -117981.2223 -117981.0689 -117981.1569 0.0652 -5.1258
Dipole moment in unit cell = -0.0000 0.0000 -7.7443 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 5 -117981.2496 -117981.0771 -117981.1644 0.1894 -5.0931
Dipole moment in unit cell = -0.0000 0.0000 -7.8547 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 6 -117981.2204 -117981.0970 -117981.1851 0.0627 -5.0775
Dipole moment in unit cell = -0.0000 0.0000 -7.8644 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 7 -117981.2356 -117981.1047 -117981.1909 0.1046 -5.0622
Dipole moment in unit cell = -0.0000 0.0000 -7.8670 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 8 -117981.2272 -117981.1265 -117981.2131 0.0785 -5.0557
Dipole moment in unit cell = -0.0000 0.0000 -7.8553 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 9 -117981.2159 -117981.1358 -117981.2210 0.0449 -5.0628
Dipole moment in unit cell = -0.0000 0.0000 -7.7806 D
Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e
siesta: 10 -117981.2145 -117981.1443 -117981.2299 0.0249 -5.0717
Dipole moment in unit cell = -0.0000 0.0000 -7.6354 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 11 -117981.2121 -117981.1605 -117981.2459 0.0297 -5.0926
Dipole moment in unit cell = -0.0000 0.0000 -7.5914 D
Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e
siesta: 12 -117981.2112 -117981.1703 -117981.2566 0.0206 -5.1005
Dipole moment in unit cell = -0.0000 0.0000 -7.6470 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 13 -117981.2105 -117981.1717 -117981.2586 0.0115 -5.0937
Dipole moment in unit cell = -0.0000 0.0000 -7.6500 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 14 -117981.2101 -117981.1769 -117981.2625 0.0127 -5.0952
Dipole moment in unit cell = -0.0000 0.0000 -7.6542 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 15 -117981.2093 -117981.1800 -117981.2652 0.0123 -5.0953
Dipole moment in unit cell = -0.0000 0.0000 -7.6064 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 16 -117981.2073 -117981.1852 -117981.2704 0.0141 -5.1040
Dipole moment in unit cell = -0.0000 0.0000 -7.6107 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: 17 -117981.2070 -117981.1856 -117981.2720 0.0145 -5.1042
Dipole moment in unit cell = -0.0000 0.0000 -7.6369 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 18 -117981.2058 -117981.1911 -117981.2776 0.0104 -5.1060
Dipole moment in unit cell = -0.0000 0.0000 -7.6766 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 19 -117981.2056 -117981.1922 -117981.2790 0.0070 -5.1020
Dipole moment in unit cell = -0.0000 0.0000 -7.6807 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 20 -117981.2053 -117981.1943 -117981.2807 0.0042 -5.1020
Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 21 -117981.2053 -117981.1944 -117981.2808 0.0047 -5.1026
Dipole moment in unit cell = -0.0000 0.0000 -7.7103 D
Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e
siesta: 22 -117981.2050 -117981.1963 -117981.2827 0.0033 -5.1001
Dipole moment in unit cell = -0.0000 0.0000 -7.6810 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 23 -117981.2047 -117981.1987 -117981.2849 0.0023 -5.1058
Dipole moment in unit cell = -0.0000 0.0000 -7.6830 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 24 -117981.2046 -117981.1990 -117981.2858 0.0013 -5.1058
Dipole moment in unit cell = -0.0000 0.0000 -7.6836 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 25 -117981.2046 -117981.1995 -117981.2862 0.0014 -5.1056
Dipole moment in unit cell = -0.0000 0.0000 -7.6831 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 26 -117981.2046 -117981.2002 -117981.2869 0.0013 -5.1057
Dipole moment in unit cell = -0.0000 0.0000 -7.6828 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 27 -117981.2046 -117981.2011 -117981.2879 0.0011 -5.1052
Dipole moment in unit cell = -0.0000 0.0000 -7.6765 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 28 -117981.2047 -117981.2020 -117981.2887 0.0009 -5.1055
Dipole moment in unit cell = -0.0000 0.0000 -7.6819 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 29 -117981.2047 -117981.2021 -117981.2889 0.0006 -5.1047
Dipole moment in unit cell = -0.0000 0.0000 -7.6826 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 30 -117981.2047 -117981.2021 -117981.2888 0.0006 -5.1046
Dipole moment in unit cell = -0.0000 0.0000 -7.6793 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 31 -117981.2047 -117981.2023 -117981.2890 0.0007 -5.1050
Dipole moment in unit cell = -0.0000 0.0000 -7.6796 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 32 -117981.2046 -117981.2035 -117981.2903 0.0003 -5.1048
Dipole moment in unit cell = -0.0000 0.0000 -7.6788 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2037
siesta: Atomic forces (eV/Ang):
1 -0.045782 0.138245 0.072095
2 0.081993 0.009773 0.147149
3 0.026193 -0.129215 0.220494
4 0.081335 -0.398820 -0.041988
5 -0.009245 -0.029676 0.004255
6 -0.145673 0.140957 0.047252
7 0.090602 0.115184 -0.049723
8 -0.119921 0.121599 0.121308
9 -0.046155 0.318707 0.198964
10 0.197673 0.113408 -0.028406
11 0.081828 -0.102922 0.031018
12 -0.473999 -0.330458 -0.276693
13 0.074809 -0.026954 -0.174581
14 0.066998 -0.146596 -0.086745
15 -0.016112 -0.357112 0.231612
16 0.008106 0.150851 -0.061548
17 0.278307 -0.162585 -0.046878
18 0.071140 0.126482 -0.118690
19 0.045314 0.145165 -0.058736
20 -0.121864 0.082554 -0.065565
21 0.182573 -0.299887 -0.092027
22 -0.932257 -0.236825 0.140098
23 -0.187805 -0.111889 -0.114764
24 0.190300 -0.081565 0.006944
25 -0.049990 -0.014276 0.142384
26 -0.005504 0.095025 -0.011866
27 0.150517 0.139418 -0.015551
28 -0.105591 -0.120803 -0.031964
29 -0.130771 0.145011 0.198032
30 0.013146 0.010959 0.003159
31 -0.017202 0.006012 -0.122234
32 -0.281996 0.121903 -0.045513
33 0.101024 0.129223 -0.001975
34 0.470695 -0.004508 -0.060316
35 -0.102070 0.207420 0.129446
36 -0.077337 0.075171 0.124193
37 -0.054642 -0.091674 -0.045823
38 0.017914 -0.172266 0.083669
39 0.236862 0.157872 -0.187819
40 0.104208 0.042147 -0.014528
41 0.019415 -0.011626 -0.092278
42 -0.028530 -0.019073 0.018668
43 -0.028002 0.155997 0.085472
44 -0.009187 0.017864 0.029338
45 -0.040878 -0.041615 0.173707
46 -0.109923 -0.096877 -0.138605
47 0.067958 -0.098518 -0.036415
48 0.225323 0.110556 -0.019166
49 0.021368 0.065051 0.370838
50 0.057690 -0.069806 0.269901
51 -0.042173 -0.176081 -0.491591
52 -0.020884 -0.083492 0.406536
53 0.023750 0.047179 0.486342
54 -0.030275 -0.064502 0.596324
55 0.011123 0.057309 0.399442
56 0.144054 -0.128520 0.802320
57 0.027702 0.197365 0.633756
58 -0.240651 0.147026 -0.683305
59 -0.042769 0.017554 0.351020
60 0.084401 0.036699 0.490964
61 -0.029932 0.059513 0.112928
62 -0.096226 -0.015980 -0.096615
63 0.029735 -0.026830 0.122608
64 -0.073594 0.019303 0.059477
65 0.010617 0.034607 0.100282
66 0.148353 0.040403 0.292774
67 0.092410 -0.068139 -0.104953
68 0.085728 -0.037443 -0.053625
69 0.009337 -0.100338 -0.169623
70 0.004784 0.154256 -0.249311
71 -0.090573 -0.090523 -0.079240
72 -0.074393 0.053532 0.001570
73 0.012288 0.001285 -0.043997
74 0.017859 0.004319 0.004507
75 0.001070 0.009269 -0.060434
76 0.015165 0.009901 -0.044672
77 -0.008751 0.000073 -0.037467
78 -0.032286 0.006123 0.009656
79 -0.005924 0.009938 0.000036
80 -0.014607 0.000441 -0.021967
81 -0.006417 0.021675 0.014438
82 0.001581 -0.011351 0.023905
83 0.016296 0.013182 0.005175
84 0.015508 -0.016625 0.011606
85 -0.000231 0.029763 0.096140
86 0.001213 0.042774 0.062514
87 0.006578 0.036245 0.104797
88 0.012766 0.046220 0.109174
89 -0.008609 0.028167 0.109784
90 -0.016804 0.038147 0.092619
91 0.007667 -0.027740 -0.105512
92 0.013964 -0.016052 -0.107509
93 -0.006243 -0.028039 -0.114154
94 -0.005959 -0.012581 -0.106840
95 -0.002584 -0.017705 -0.099533
96 -0.008757 -0.007161 -0.090335
97 -0.002150 0.023138 0.151550
98 -0.002737 0.018131 0.156371
99 0.000062 0.025000 0.156214
100 0.000029 0.021095 0.162283
101 0.002481 0.022770 0.151896
102 0.004050 0.020009 0.157090
103 0.003850 -0.014968 0.016937
104 0.003708 -0.019432 0.015659
105 -0.001200 -0.016852 0.011225
106 0.000383 -0.019360 0.008983
107 -0.002184 -0.013681 0.017580
108 -0.002956 -0.017613 0.014903
109 -0.000124 -0.171349 -0.166920
110 0.000409 -0.169878 -0.169412
111 0.001826 -0.170162 -0.168801
112 0.002018 -0.168157 -0.172181
113 -0.002707 -0.168770 -0.169300
114 -0.003377 -0.169573 -0.172470
115 -0.000750 0.067763 -0.204111
116 -0.000626 0.072435 -0.204574
117 -0.002194 0.067580 -0.201404
118 -0.002675 0.069674 -0.203610
119 0.002626 0.065210 -0.203110
120 0.001437 0.071623 -0.201127
121 -0.000107 0.067481 -0.342459
122 -0.000251 0.066280 -0.339286
123 0.000609 0.068461 -0.336381
124 0.000945 0.067209 -0.335564
125 -0.000577 0.067180 -0.349804
126 -0.000483 0.064704 -0.350171
127 -0.000008 -0.030054 -0.205461
128 -0.000039 -0.030679 -0.207701
129 0.000112 -0.030796 -0.210384
130 0.000100 -0.030984 -0.209960
131 -0.000080 -0.028772 -0.197118
132 -0.000121 -0.028981 -0.196115
133 0.081796 0.267350 0.331048
----------------------------------------
Tot -0.160745 -0.066800 -0.616077
----------------------------------------
Max 0.932257
Res 0.155455 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.932257 constrained
Stress-tensor-Voigt (kbar): -19.36 -19.38 -8.90 0.11 -0.19 0.28
(Free)E + p*V (eV/cell) -117928.7445
Target enthalpy (eV/cell) -117981.2904
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.764 1.846 -0.028 1.640 1.905 1.671 -0.077 -0.141 -0.080
0.007 0.006 0.004 0.006 0.006
2 6.750 1.843 -0.027 1.647 1.888 1.660 -0.078 -0.134 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.769 1.841 -0.028 1.664 1.929 1.630 -0.073 -0.141 -0.080
0.006 0.006 0.003 0.006 0.007
4 6.761 1.817 -0.022 1.723 1.771 1.719 -0.091 -0.091 -0.093
0.008 0.005 0.004 0.005 0.006
5 6.733 1.848 -0.026 1.645 1.900 1.621 -0.076 -0.136 -0.074
0.007 0.006 0.003 0.006 0.006
6 6.777 1.849 -0.031 1.642 1.912 1.666 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.007
7 6.778 1.844 -0.029 1.642 1.926 1.665 -0.073 -0.146 -0.080
0.007 0.006 0.004 0.006 0.007
8 6.749 1.847 -0.027 1.654 1.900 1.637 -0.079 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
9 6.780 1.820 -0.026 1.731 1.784 1.727 -0.099 -0.094 -0.093
0.004 0.006 0.003 0.005 0.010
10 6.759 1.851 -0.029 1.675 1.899 1.630 -0.080 -0.141 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.736 1.850 -0.027 1.654 1.891 1.627 -0.075 -0.135 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.770 1.811 -0.014 1.701 1.769 1.724 -0.076 -0.087 -0.087
0.008 0.005 0.005 0.005 0.006
25 6.792 1.861 -0.040 1.741 1.755 1.741 -0.097 -0.107 -0.094
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.040 1.734 1.756 1.749 -0.096 -0.107 -0.099
0.006 0.007 0.005 0.007 0.006
27 6.801 1.879 -0.051 1.742 1.758 1.758 -0.110 -0.110 -0.102
0.008 0.008 0.007 0.007 0.006
28 6.807 1.861 -0.043 1.758 1.746 1.757 -0.097 -0.107 -0.103
0.006 0.007 0.006 0.008 0.006
29 6.815 1.860 -0.044 1.760 1.766 1.748 -0.103 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
30 6.785 1.860 -0.039 1.744 1.738 1.748 -0.096 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.800 1.860 -0.042 1.756 1.749 1.749 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.007 0.006
32 6.781 1.859 -0.038 1.745 1.745 1.734 -0.097 -0.103 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.785 1.859 -0.039 1.744 1.751 1.737 -0.097 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.810 1.869 -0.049 1.751 1.802 1.725 -0.108 -0.109 -0.104
0.007 0.006 0.006 0.006 0.008
35 6.808 1.860 -0.043 1.750 1.768 1.749 -0.099 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.790 1.883 -0.052 1.758 1.761 1.722 -0.104 -0.110 -0.104
0.007 0.006 0.007 0.006 0.007
49 6.820 1.855 -0.042 1.767 1.750 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.752 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.836 1.856 -0.045 1.780 1.758 1.771 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.749 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.814 1.855 -0.041 1.762 1.754 1.761 -0.103 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.809 1.855 -0.040 1.761 1.751 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.759 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.759 1.751 1.759 -0.102 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.809 1.855 -0.041 1.756 1.754 1.761 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.838 1.859 -0.047 1.772 1.760 1.780 -0.108 -0.104 -0.109
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.762 1.758 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.815 1.855 -0.041 1.755 1.762 1.761 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.854 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.141 0.337 0.238 1.961 1.979 1.966 1.978 1.953 0.010
0.008 0.010 0.008 0.010 0.228 0.229 0.227
14 11.127 0.315 0.251 1.958 1.974 1.963 1.975 1.949 0.010
0.008 0.011 0.009 0.011 0.227 0.236 0.231
15 11.174 0.347 0.249 1.966 1.976 1.972 1.983 1.961 0.009
0.006 0.008 0.005 0.007 0.246 0.227 0.211
16 11.128 0.319 0.247 1.957 1.979 1.967 1.973 1.967 0.009
0.007 0.010 0.008 0.009 0.211 0.231 0.233
17 11.132 0.322 0.244 1.965 1.974 1.968 1.979 1.963 0.009
0.008 0.009 0.006 0.009 0.229 0.230 0.215
18 11.122 0.317 0.248 1.955 1.976 1.967 1.976 1.967 0.009
0.008 0.010 0.008 0.009 0.212 0.231 0.229
19 11.123 0.317 0.249 1.951 1.974 1.960 1.973 1.954 0.011
0.009 0.011 0.010 0.011 0.230 0.233 0.229
20 11.144 0.325 0.247 1.971 1.976 1.971 1.978 1.959 0.008
0.008 0.009 0.007 0.009 0.227 0.234 0.216
21 11.134 0.331 0.243 1.940 1.975 1.963 1.978 1.965 0.010
0.009 0.011 0.008 0.011 0.232 0.233 0.224
22 11.160 0.046 0.448 1.977 1.977 1.980 1.971 1.976 0.005
0.006 0.004 0.005 0.007 0.255 0.245 0.260
23 11.128 0.316 0.250 1.949 1.975 1.964 1.973 1.959 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.228
24 11.197 0.382 0.246 1.965 1.984 1.971 1.981 1.963 0.008
0.005 0.007 0.004 0.009 0.231 0.219 0.222
37 11.202 0.369 0.227 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.231 0.238
38 11.178 0.349 0.231 1.974 1.978 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.236 0.225 0.229
39 11.187 0.306 0.271 1.976 1.979 1.971 1.978 1.974 0.005
0.004 0.006 0.005 0.006 0.231 0.238 0.237
40 11.185 0.365 0.223 1.974 1.978 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.231
41 11.191 0.371 0.219 1.975 1.978 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.235
42 11.193 0.384 0.211 1.974 1.979 1.975 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.222 0.231
43 11.184 0.363 0.223 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.233 0.223 0.234
44 11.209 0.400 0.206 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.228 0.228
45 11.181 0.359 0.225 1.974 1.978 1.972 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.235
46 11.197 0.380 0.214 1.975 1.979 1.974 1.980 1.972 0.007
0.005 0.007 0.005 0.006 0.231 0.229 0.232
47 11.194 0.386 0.212 1.972 1.979 1.975 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.220 0.223 0.239
48 11.192 0.293 0.285 1.977 1.974 1.970 1.980 1.976 0.005
0.005 0.006 0.005 0.004 0.242 0.240 0.230
61 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.172 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.232
63 11.169 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.173 0.333 0.236 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.234
65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.147 0.315 0.242 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.220 0.230
67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.230
68 11.179 0.348 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.177 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.229
70 11.178 0.336 0.237 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.319 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.004 0.504 0.034 0.182 0.254 0.178 0.111 0.065 0.124
0.131 0.095 0.058 0.125 0.144
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 21. Mean atomic displacement = 0.0332
* Maximum dynamic memory allocated = 1448 MB
siesta: ==============================
Begin CG move = 66
==============================
outcoor: Atomic coordinates (fractional):
0.48079096 0.42059837 0.37741930 1 1 O
0.48107997 0.92101006 0.37386325 1 2 O
0.98636905 0.16774592 0.37569875 1 3 O
1.00537432 0.65587199 0.37743973 1 4 O
0.65083399 0.16840136 0.37598118 1 5 O
0.64199009 0.67965955 0.38101053 1 6 O
0.81725620 0.42291879 0.38048971 1 7 O
0.81944324 0.91978138 0.37578135 1 8 O
0.15007235 0.44474258 0.37434734 1 9 O
0.15117234 0.91487674 0.37872190 1 10 O
0.31367085 0.17199447 0.37544345 1 11 O
0.32056624 0.66873569 0.38654656 1 12 O
0.65010525 0.33741132 0.36931774 2 13 Zn
0.65116640 0.83906899 0.36699020 2 14 Zn
0.97626839 0.33110049 0.37135551 2 15 Zn
0.98521284 0.83618538 0.36752361 2 16 Zn
0.31879704 0.33716504 0.36562035 2 17 Zn
0.31678346 0.83080236 0.36938333 2 18 Zn
0.48232031 0.08915004 0.36584570 2 19 Zn
0.48430369 0.58800016 0.36906074 2 20 Zn
0.15147265 0.07793305 0.36747454 2 21 Zn
0.00939279 0.52338912 0.34491286 2 22 Zn
0.81746253 0.08653329 0.36587534 2 23 Zn
0.80306686 0.58881613 0.37526910 2 24 Zn
0.65106662 0.33228926 0.32406406 1 25 O
0.65479812 0.82898158 0.32320743 1 26 O
0.98631353 0.34400411 0.32557832 1 27 O
0.98240200 0.84058403 0.32456076 1 28 O
0.31858373 0.33009160 0.32277705 1 29 O
0.31652328 0.82867431 0.32526235 1 30 O
0.48511552 0.08154886 0.32234718 1 31 O
0.48271041 0.58328129 0.32458040 1 32 O
0.14974056 0.08239081 0.32289542 1 33 O
0.14187216 0.58756524 0.31687115 1 34 O
0.81877966 0.08929043 0.32227360 1 35 O
0.82737653 0.58141678 0.32540928 1 36 O
0.81251588 0.41347972 0.30911614 2 37 Zn
0.81607777 0.92132001 0.30964974 2 38 Zn
0.16006326 0.40986568 0.30736011 2 39 Zn
0.15331312 0.91415663 0.30968494 2 40 Zn
0.48595815 0.41483838 0.30994983 2 41 Zn
0.48435274 0.91198963 0.31071480 2 42 Zn
0.65008822 0.16837758 0.30891435 2 43 Zn
0.65214784 0.66200390 0.30947787 2 44 Zn
0.31712172 0.16167679 0.30877889 2 45 Zn
0.31729577 0.66640612 0.30932623 2 46 Zn
0.98618652 0.17089251 0.30962329 2 47 Zn
0.97303181 0.68634732 0.30650082 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16799350 0.59453971 0.38387605 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 67
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.4175 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.4034 -117981.2620 -117981.3487 0.1217 -5.1306
Dipole moment in unit cell = -0.0000 0.0000 -16.7655 D
Electric field for dipole correction = 0.000000 -0.000000 0.004634 Ry/Bohr/e
siesta: 2 -117989.0552 -117980.5675 -117980.6585 1.7248 -3.2063
Dipole moment in unit cell = -0.0000 0.0000 -7.7423 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 3 -117981.3805 -117981.2587 -117981.3223 0.0696 -5.1051
Dipole moment in unit cell = -0.0000 0.0000 -7.8133 D
Electric field for dipole correction = 0.000000 -0.000000 0.002160 Ry/Bohr/e
siesta: 4 -117981.3790 -117981.2583 -117981.3428 0.0699 -5.0975
Dipole moment in unit cell = -0.0000 0.0000 -7.7852 D
Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e
siesta: 5 -117981.3745 -117981.2609 -117981.3444 0.0675 -5.1010
Dipole moment in unit cell = -0.0000 0.0000 -7.6125 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: 6 -117981.3648 -117981.2724 -117981.3563 0.0550 -5.1186
Dipole moment in unit cell = -0.0000 0.0000 -7.6920 D
Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e
siesta: 7 -117981.3616 -117981.2813 -117981.3684 0.0407 -5.1099
Dipole moment in unit cell = -0.0000 0.0000 -7.8226 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 8 -117981.3664 -117981.2907 -117981.3764 0.0226 -5.0969
Dipole moment in unit cell = -0.0000 0.0000 -7.8533 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 9 -117981.3666 -117981.2918 -117981.3746 0.0187 -5.0939
Dipole moment in unit cell = -0.0000 0.0000 -7.7564 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 10 -117981.3614 -117981.3026 -117981.3849 0.0275 -5.1055
Dipole moment in unit cell = -0.0000 0.0000 -7.6918 D
Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e
siesta: 11 -117981.3598 -117981.3061 -117981.3906 0.0219 -5.1119
Dipole moment in unit cell = -0.0000 0.0000 -7.7081 D
Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e
siesta: 12 -117981.3580 -117981.3121 -117981.3978 0.0121 -5.1090
Dipole moment in unit cell = -0.0000 0.0000 -7.6960 D
Electric field for dipole correction = 0.000000 -0.000000 0.002127 Ry/Bohr/e
siesta: 13 -117981.3573 -117981.3145 -117981.3992 0.0188 -5.1098
Dipole moment in unit cell = -0.0000 0.0000 -7.6752 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 14 -117981.3557 -117981.3208 -117981.4058 0.0084 -5.1121
Dipole moment in unit cell = -0.0000 0.0000 -7.6690 D
Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e
siesta: 15 -117981.3552 -117981.3219 -117981.4076 0.0050 -5.1131
Dipole moment in unit cell = -0.0000 0.0000 -7.7133 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 16 -117981.3543 -117981.3288 -117981.4147 0.0075 -5.1095
Dipole moment in unit cell = -0.0000 0.0000 -7.7233 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 17 -117981.3542 -117981.3298 -117981.4150 0.0054 -5.1088
Dipole moment in unit cell = -0.0000 0.0000 -7.7343 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 18 -117981.3539 -117981.3365 -117981.4216 0.0020 -5.1082
Dipole moment in unit cell = -0.0000 0.0000 -7.7217 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 19 -117981.3537 -117981.3371 -117981.4221 0.0022 -5.1096
Dipole moment in unit cell = -0.0000 0.0000 -7.7173 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 20 -117981.3536 -117981.3374 -117981.4228 0.0017 -5.1101
Dipole moment in unit cell = -0.0000 0.0000 -7.7136 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 21 -117981.3536 -117981.3402 -117981.4256 0.0014 -5.1112
Dipole moment in unit cell = -0.0000 0.0000 -7.7131 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 22 -117981.3536 -117981.3403 -117981.4258 0.0013 -5.1112
Dipole moment in unit cell = -0.0000 0.0000 -7.7136 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 23 -117981.3534 -117981.3440 -117981.4295 0.0019 -5.1111
Dipole moment in unit cell = -0.0000 0.0000 -7.7124 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 24 -117981.3534 -117981.3446 -117981.4301 0.0016 -5.1112
Dipole moment in unit cell = -0.0000 0.0000 -7.7127 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 25 -117981.3534 -117981.3476 -117981.4332 0.0016 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.7155 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 26 -117981.3534 -117981.3492 -117981.4348 0.0013 -5.1105
Dipole moment in unit cell = -0.0000 0.0000 -7.7168 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 27 -117981.3533 -117981.3496 -117981.4352 0.0010 -5.1104
Dipole moment in unit cell = -0.0000 0.0000 -7.7158 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 28 -117981.3533 -117981.3509 -117981.4364 0.0004 -5.1104
Dipole moment in unit cell = -0.0000 0.0000 -7.7157 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: E_KS(eV) = -117981.3509
siesta: Atomic forces (eV/Ang):
1 0.084509 0.007573 0.063545
2 0.225332 0.130889 0.090795
3 0.096652 -0.531627 0.196789
4 -0.284912 0.223895 0.025431
5 0.006074 0.072987 0.041983
6 0.259104 -0.372769 0.008189
7 0.153298 -0.205706 -0.094131
8 -0.063275 -0.035218 0.114784
9 -0.042339 -0.257136 0.133794
10 -0.033320 -0.172029 0.046082
11 -0.003716 -0.091890 0.058617
12 -0.294969 -0.051724 -0.218246
13 -0.008115 0.108368 -0.118146
14 -0.056682 0.039587 -0.074345
15 0.086535 -0.361389 0.382723
16 0.057812 0.021085 -0.041334
17 -0.175641 0.195565 -0.049686
18 0.002294 -0.089800 -0.082182
19 0.048184 -0.171769 -0.058258
20 0.088837 -0.012476 -0.038972
21 -0.020334 0.327143 -0.081253
22 -0.262037 -0.071758 -0.607308
23 0.042696 0.059306 -0.061638
24 -0.352425 0.509355 0.334691
25 -0.031372 0.122247 0.166653
26 -0.047609 -0.011512 -0.008609
27 0.065874 0.190791 -0.032775
28 0.108662 -0.164865 -0.055180
29 0.110358 -0.072588 0.090634
30 -0.025056 0.035425 -0.037832
31 0.021946 0.026448 -0.071567
32 0.113315 0.073936 -0.022676
33 0.032649 0.002329 0.040422
34 -0.316170 -0.346837 0.356386
35 -0.050268 -0.115095 0.039319
36 0.047646 0.075811 0.031142
37 -0.024127 -0.136850 0.014180
38 0.001915 0.091189 -0.019682
39 -0.012785 0.377868 0.174858
40 -0.021109 -0.002394 0.039999
41 -0.102783 0.029159 -0.041085
42 -0.034862 0.003124 0.039082
43 -0.048125 0.161416 -0.011651
44 -0.154236 0.083752 0.049571
45 0.084635 0.179893 0.079997
46 0.309570 -0.012214 -0.176634
47 0.001867 0.183653 -0.049452
48 0.198808 -0.028839 0.056525
49 0.005003 0.050832 0.338051
50 0.054041 -0.045066 0.319127
51 -0.037891 -0.143854 -0.611161
52 -0.016358 -0.078179 0.415846
53 0.019021 0.036502 0.448715
54 -0.031669 -0.066106 0.560792
55 0.010388 0.080785 0.404712
56 0.128377 -0.135707 0.798765
57 0.029848 0.189736 0.626433
58 -0.233555 0.160523 -0.375863
59 -0.046076 0.038149 0.409348
60 0.055649 0.025075 0.462148
61 -0.036214 0.052648 0.117984
62 -0.069347 0.021838 -0.059084
63 0.025542 -0.020120 0.139527
64 -0.073717 0.059137 0.068521
65 0.020481 0.042389 0.098316
66 0.123879 0.083938 0.262375
67 0.093313 -0.105220 -0.134246
68 0.089532 -0.052123 -0.052649
69 -0.000515 -0.111368 -0.152965
70 -0.007683 0.121784 -0.228194
71 -0.076048 -0.108578 -0.108070
72 -0.066499 0.045496 0.008058
73 0.012280 0.003979 -0.046359
74 0.015865 -0.000551 -0.001917
75 0.001781 0.009361 -0.062920
76 0.015210 0.004759 -0.043215
77 -0.009337 0.000688 -0.039092
78 -0.030312 -0.001867 0.000657
79 -0.005597 0.012707 0.006129
80 -0.013454 0.002056 -0.023558
81 -0.004033 0.022013 0.023125
82 0.002072 -0.007097 0.016995
83 0.014324 0.015417 0.008839
84 0.014358 -0.015985 0.008567
85 -0.000535 0.025941 0.095783
86 0.001529 0.043908 0.070271
87 0.006923 0.033175 0.107095
88 0.010070 0.046627 0.112051
89 -0.008775 0.025629 0.110626
90 -0.014605 0.039232 0.095048
91 0.008177 -0.022526 -0.108497
92 0.012226 -0.017658 -0.106614
93 -0.007346 -0.023598 -0.115194
94 -0.004759 -0.013994 -0.104919
95 -0.002096 -0.016071 -0.103002
96 -0.008318 -0.007607 -0.089737
97 -0.002275 0.023964 0.152130
98 -0.002219 0.017998 0.155952
99 0.000116 0.026001 0.156945
100 -0.000078 0.020841 0.160886
101 0.002442 0.023492 0.152043
102 0.003583 0.019707 0.156686
103 0.003877 -0.015810 0.017415
104 0.003487 -0.018855 0.014717
105 -0.001255 -0.017262 0.011876
106 0.000280 -0.018938 0.008366
107 -0.002193 -0.014654 0.017913
108 -0.002698 -0.016907 0.013986
109 0.000045 -0.172068 -0.166883
110 0.000408 -0.169330 -0.169464
111 0.001907 -0.171022 -0.168882
112 0.001694 -0.167651 -0.171631
113 -0.002855 -0.169640 -0.169336
114 -0.002974 -0.169013 -0.172008
115 -0.000717 0.067850 -0.204683
116 -0.000634 0.072279 -0.204075
117 -0.002068 0.067427 -0.201671
118 -0.002520 0.069802 -0.203489
119 0.002523 0.065201 -0.203534
120 0.001363 0.071686 -0.201048
121 -0.000155 0.067603 -0.342396
122 -0.000258 0.066194 -0.339361
123 0.000655 0.068539 -0.336335
124 0.000869 0.067140 -0.335687
125 -0.000595 0.067216 -0.349732
126 -0.000392 0.064667 -0.350334
127 -0.000016 -0.030070 -0.205416
128 -0.000045 -0.030675 -0.207688
129 0.000118 -0.030829 -0.210339
130 0.000080 -0.030987 -0.209947
131 -0.000091 -0.028815 -0.197074
132 -0.000104 -0.028977 -0.196097
133 0.280348 0.024290 0.199266
----------------------------------------
Tot 0.027114 -0.012249 -0.108725
----------------------------------------
Max 0.798765
Res 0.152882 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.607308 constrained
Stress-tensor-Voigt (kbar): -19.27 -19.66 -8.57 0.13 -0.04 -0.06
(Free)E + p*V (eV/cell) -117929.0592
Target enthalpy (eV/cell) -117981.4365
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.847 -0.028 1.640 1.898 1.673 -0.077 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.745 1.844 -0.026 1.645 1.883 1.659 -0.078 -0.133 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.768 1.841 -0.027 1.660 1.929 1.631 -0.071 -0.141 -0.081
0.006 0.006 0.003 0.006 0.007
4 6.782 1.819 -0.025 1.736 1.783 1.732 -0.096 -0.094 -0.099
0.008 0.005 0.003 0.005 0.006
5 6.737 1.848 -0.026 1.648 1.902 1.622 -0.076 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.769 1.851 -0.031 1.636 1.909 1.666 -0.076 -0.139 -0.076
0.006 0.006 0.004 0.006 0.007
7 6.781 1.845 -0.030 1.643 1.923 1.669 -0.073 -0.145 -0.083
0.007 0.007 0.004 0.006 0.007
8 6.750 1.847 -0.028 1.655 1.899 1.638 -0.079 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
9 6.782 1.820 -0.026 1.743 1.785 1.722 -0.103 -0.093 -0.093
0.004 0.006 0.003 0.005 0.009
10 6.765 1.850 -0.029 1.676 1.903 1.632 -0.079 -0.141 -0.076
0.006 0.006 0.004 0.006 0.006
11 6.738 1.849 -0.027 1.653 1.895 1.627 -0.074 -0.136 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.779 1.811 -0.015 1.708 1.773 1.729 -0.078 -0.087 -0.090
0.008 0.005 0.005 0.005 0.006
25 6.796 1.861 -0.041 1.743 1.757 1.743 -0.097 -0.108 -0.095
0.006 0.008 0.006 0.007 0.006
26 6.791 1.860 -0.040 1.736 1.756 1.750 -0.097 -0.107 -0.099
0.006 0.007 0.005 0.008 0.006
27 6.797 1.881 -0.051 1.735 1.758 1.762 -0.109 -0.110 -0.103
0.008 0.007 0.007 0.007 0.006
28 6.808 1.862 -0.044 1.758 1.747 1.757 -0.097 -0.107 -0.103
0.007 0.007 0.006 0.008 0.006
29 6.813 1.860 -0.044 1.761 1.760 1.751 -0.103 -0.109 -0.098
0.007 0.008 0.006 0.008 0.007
30 6.785 1.859 -0.039 1.746 1.736 1.747 -0.097 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.799 1.860 -0.041 1.754 1.751 1.750 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.007 0.006
32 6.779 1.859 -0.038 1.744 1.744 1.733 -0.097 -0.103 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.790 1.859 -0.040 1.746 1.757 1.736 -0.098 -0.108 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.810 1.866 -0.048 1.743 1.822 1.718 -0.106 -0.116 -0.102
0.007 0.006 0.005 0.006 0.008
35 6.807 1.860 -0.043 1.754 1.764 1.748 -0.100 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.790 1.883 -0.052 1.755 1.766 1.722 -0.104 -0.111 -0.103
0.007 0.006 0.007 0.006 0.007
49 6.822 1.855 -0.043 1.769 1.750 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.838 1.856 -0.046 1.782 1.757 1.772 -0.110 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.769 1.749 1.762 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.816 1.855 -0.041 1.764 1.753 1.762 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
54 6.810 1.855 -0.040 1.762 1.751 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.758 1.759 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.752 1.759 -0.102 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.855 -0.041 1.756 1.754 1.761 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.833 1.858 -0.046 1.768 1.760 1.776 -0.107 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.759 1.759 1.761 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.814 1.855 -0.041 1.754 1.763 1.760 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.339 0.236 1.962 1.979 1.967 1.978 1.955 0.010
0.007 0.009 0.007 0.010 0.228 0.228 0.227
14 11.128 0.312 0.253 1.958 1.973 1.962 1.974 1.949 0.010
0.009 0.011 0.009 0.010 0.228 0.237 0.231
15 11.184 0.359 0.248 1.966 1.975 1.972 1.984 1.961 0.009
0.006 0.008 0.004 0.007 0.247 0.227 0.210
16 11.131 0.326 0.243 1.958 1.980 1.968 1.974 1.968 0.009
0.007 0.009 0.008 0.009 0.210 0.229 0.233
17 11.131 0.325 0.242 1.965 1.974 1.967 1.979 1.963 0.009
0.008 0.010 0.006 0.009 0.229 0.230 0.215
18 11.120 0.311 0.251 1.954 1.977 1.966 1.976 1.966 0.009
0.008 0.010 0.009 0.010 0.213 0.231 0.229
19 11.125 0.316 0.251 1.951 1.974 1.960 1.973 1.954 0.011
0.009 0.011 0.010 0.011 0.231 0.233 0.230
20 11.143 0.325 0.246 1.971 1.975 1.971 1.977 1.959 0.008
0.008 0.009 0.007 0.009 0.227 0.234 0.216
21 11.132 0.327 0.244 1.941 1.974 1.964 1.979 1.965 0.010
0.009 0.011 0.008 0.011 0.232 0.232 0.224
22 11.149 0.028 0.452 1.977 1.977 1.982 1.973 1.977 0.005
0.005 0.004 0.006 0.006 0.255 0.244 0.258
23 11.128 0.312 0.252 1.950 1.974 1.964 1.973 1.959 0.010
0.009 0.011 0.009 0.011 0.231 0.235 0.228
24 11.198 0.387 0.243 1.967 1.984 1.970 1.981 1.963 0.008
0.005 0.006 0.004 0.009 0.230 0.216 0.223
37 11.207 0.370 0.229 1.976 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.229 0.232 0.238
38 11.179 0.351 0.229 1.974 1.978 1.973 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.236 0.225 0.230
39 11.184 0.306 0.270 1.976 1.979 1.970 1.978 1.974 0.005
0.004 0.006 0.005 0.006 0.231 0.236 0.236
40 11.189 0.368 0.222 1.974 1.978 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.226 0.231
41 11.193 0.371 0.220 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.236
42 11.190 0.381 0.212 1.974 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.007 0.232 0.222 0.231
43 11.180 0.357 0.226 1.974 1.978 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.233 0.223 0.234
44 11.210 0.405 0.203 1.977 1.979 1.975 1.979 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.228 0.227
45 11.182 0.361 0.224 1.974 1.979 1.973 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
46 11.188 0.360 0.224 1.974 1.979 1.974 1.979 1.971 0.007
0.005 0.007 0.006 0.007 0.231 0.230 0.233
47 11.190 0.384 0.212 1.972 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.007 0.219 0.223 0.238
48 11.197 0.311 0.272 1.977 1.974 1.971 1.981 1.975 0.005
0.005 0.006 0.005 0.004 0.241 0.238 0.230
61 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.233
63 11.169 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.173 0.333 0.236 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.150 0.317 0.242 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.221 0.231
67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
68 11.179 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.228
70 11.178 0.338 0.236 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.175 0.343 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
72 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.972 0.479 0.036 0.182 0.255 0.173 0.109 0.063 0.120
0.132 0.096 0.057 0.128 0.144
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1451 MB
siesta: ==============================
Begin CG move = 67
==============================
outcoor: Atomic coordinates (fractional):
0.48157427 0.42201849 0.37747571 1 1 O
0.48154483 0.92122953 0.37404396 1 2 O
0.98652945 0.16651320 0.37615580 1 3 O
1.00361240 0.65217123 0.37680995 1 4 O
0.65081191 0.16824519 0.37596742 1 5 O
0.63927705 0.68148302 0.38129478 1 6 O
0.81812505 0.42366994 0.38041741 1 7 O
0.81913267 0.92047860 0.37603051 1 8 O
0.15028197 0.44726208 0.37431293 1 9 O
0.15305632 0.91502887 0.37851521 1 10 O
0.31426892 0.17124849 0.37524298 1 11 O
0.31805279 0.66820084 0.38617071 1 12 O
0.65068327 0.33714144 0.36915687 2 13 Zn
0.65194652 0.83857607 0.36673620 2 14 Zn
0.97632359 0.32773921 0.37195142 2 15 Zn
0.98519836 0.83688167 0.36766213 2 16 Zn
0.32158536 0.33621319 0.36579153 2 17 Zn
0.31838984 0.83157675 0.36919750 2 18 Zn
0.48289054 0.09006431 0.36571342 2 19 Zn
0.48217960 0.58904889 0.36877820 2 20 Zn
0.15255477 0.07578060 0.36739822 2 21 Zn
0.00018180 0.51450702 0.34545742 2 22 Zn
0.81632892 0.08586911 0.36575760 2 23 Zn
0.80440160 0.58863803 0.37623226 2 24 Zn
0.65038801 0.33247972 0.32413584 1 25 O
0.65490521 0.82961007 0.32316596 1 26 O
0.98746377 0.34417446 0.32542827 1 27 O
0.98117851 0.84291207 0.32474926 1 28 O
0.31772480 0.33148131 0.32320103 1 29 O
0.31718085 0.82838006 0.32522092 1 30 O
0.48511034 0.08143091 0.32211789 1 31 O
0.47899234 0.58404888 0.32427817 1 32 O
0.15029791 0.08313387 0.32286409 1 33 O
0.14323283 0.58839994 0.31787528 1 34 O
0.81778708 0.09182144 0.32246594 1 35 O
0.82540632 0.58202694 0.32539737 1 36 O
0.81141481 0.41367785 0.30897269 2 37 Zn
0.81571475 0.92132586 0.30979266 2 38 Zn
0.16334492 0.41211014 0.30705433 2 39 Zn
0.15453442 0.91447863 0.30964704 2 40 Zn
0.48619330 0.41495765 0.30965759 2 41 Zn
0.48434872 0.91175261 0.31054917 2 42 Zn
0.64971713 0.17032267 0.30898591 2 43 Zn
0.65229475 0.66159739 0.30951661 2 44 Zn
0.31660226 0.16144431 0.30906502 2 45 Zn
0.31366629 0.66490811 0.30936589 2 46 Zn
0.98678044 0.16963639 0.30958763 2 47 Zn
0.97623382 0.68749654 0.30717593 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16538866 0.59626974 0.38345043 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 68
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.1059 D
Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2722 -117981.1511 -117981.2366 0.0679 -5.1518
Dipole moment in unit cell = -0.0000 0.0000 -35.8198 D
Electric field for dipole correction = 0.000000 -0.000000 0.009901 Ry/Bohr/e
siesta: 2 -118131.1309 -117977.1408 -117977.2334 2.9070 -2.4204
Dipole moment in unit cell = -0.0000 0.0000 -7.4095 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 3 -117981.2243 -117981.1374 -117981.2059 0.1135 -5.1324
Dipole moment in unit cell = -0.0000 0.0000 -7.5220 D
Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e
siesta: 4 -117981.2129 -117981.1305 -117981.2202 0.0785 -5.1254
Dipole moment in unit cell = -0.0000 0.0000 -7.6803 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 5 -117981.2014 -117981.1169 -117981.2040 0.0455 -5.1140
Dipole moment in unit cell = -0.0000 0.0000 -7.6756 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 6 -117981.1963 -117981.1121 -117981.1957 0.0435 -5.1160
Dipole moment in unit cell = -0.0000 0.0000 -7.5145 D
Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e
siesta: 7 -117981.1876 -117981.0842 -117981.1680 0.0416 -5.1359
Dipole moment in unit cell = -0.0000 0.0000 -7.7846 D
Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e
siesta: 8 -117981.1866 -117981.0359 -117981.1238 0.0426 -5.1135
Dipole moment in unit cell = -0.0000 0.0000 -7.8733 D
Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e
siesta: 9 -117981.1871 -117981.0193 -117981.1019 0.0312 -5.1050
Dipole moment in unit cell = -0.0000 0.0000 -7.8893 D
Electric field for dipole correction = 0.000000 -0.000000 0.002181 Ry/Bohr/e
siesta: 10 -117981.1890 -117981.0081 -117981.0886 0.0152 -5.1043
Dipole moment in unit cell = -0.0000 0.0000 -7.7743 D
Electric field for dipole correction = 0.000000 -0.000000 0.002149 Ry/Bohr/e
siesta: 11 -117981.1828 -117981.0061 -117981.0864 0.0250 -5.1158
Dipole moment in unit cell = -0.0000 0.0000 -7.6774 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 12 -117981.1796 -117981.0071 -117981.0901 0.0098 -5.1244
Dipole moment in unit cell = -0.0000 0.0000 -7.6682 D
Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e
siesta: 13 -117981.1773 -117981.0104 -117981.0951 0.0167 -5.1227
Dipole moment in unit cell = -0.0000 0.0000 -7.7024 D
Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e
siesta: 14 -117981.1764 -117981.0144 -117981.0991 0.0169 -5.1196
Dipole moment in unit cell = -0.0000 0.0000 -7.6849 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 15 -117981.1744 -117981.0309 -117981.1147 0.0101 -5.1209
Dipole moment in unit cell = -0.0000 0.0000 -7.6853 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 16 -117981.1742 -117981.0336 -117981.1181 0.0046 -5.1206
Dipole moment in unit cell = -0.0000 0.0000 -7.7241 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 17 -117981.1732 -117981.0564 -117981.1410 0.0057 -5.1170
Dipole moment in unit cell = -0.0000 0.0000 -7.7223 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 18 -117981.1730 -117981.0620 -117981.1460 0.0070 -5.1173
Dipole moment in unit cell = -0.0000 0.0000 -7.7618 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 19 -117981.1725 -117981.0965 -117981.1806 0.0028 -5.1129
Dipole moment in unit cell = -0.0000 0.0000 -7.7559 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 20 -117981.1723 -117981.1009 -117981.1846 0.0015 -5.1135
Dipole moment in unit cell = -0.0000 0.0000 -7.7478 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 21 -117981.1722 -117981.1034 -117981.1873 0.0015 -5.1144
Dipole moment in unit cell = -0.0000 0.0000 -7.7451 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 22 -117981.1722 -117981.1251 -117981.2092 0.0015 -5.1160
Dipole moment in unit cell = -0.0000 0.0000 -7.7418 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 23 -117981.1722 -117981.1283 -117981.2124 0.0011 -5.1165
Dipole moment in unit cell = -0.0000 0.0000 -7.7436 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 24 -117981.1721 -117981.1362 -117981.2203 0.0009 -5.1163
Dipole moment in unit cell = -0.0000 0.0000 -7.7411 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 25 -117981.1721 -117981.1398 -117981.2239 0.0007 -5.1166
Dipole moment in unit cell = -0.0000 0.0000 -7.7408 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 26 -117981.1721 -117981.1424 -117981.2265 0.0006 -5.1166
Dipole moment in unit cell = -0.0000 0.0000 -7.7402 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: 27 -117981.1720 -117981.1485 -117981.2326 0.0006 -5.1164
Dipole moment in unit cell = -0.0000 0.0000 -7.7412 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 28 -117981.1721 -117981.1541 -117981.2382 0.0005 -5.1161
Dipole moment in unit cell = -0.0000 0.0000 -7.7421 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1582
siesta: Atomic forces (eV/Ang):
1 0.224203 -0.124375 0.060956
2 0.383058 0.264355 0.029788
3 0.169391 -1.033339 0.108256
4 -0.715352 0.981536 0.017003
5 0.028374 0.192637 0.087915
6 0.661780 -0.903271 -0.004793
7 0.225250 -0.589040 -0.155968
8 -0.006673 -0.216006 0.101789
9 -0.049811 -0.917606 0.075649
10 -0.273964 -0.541465 0.147611
11 -0.105152 -0.071840 0.082281
12 -0.031246 0.285311 -0.164835
13 -0.120935 0.240819 -0.023783
14 -0.177782 0.265152 -0.116073
15 0.171464 0.307037 0.346802
16 0.097688 -0.098320 -0.045395
17 -0.471503 0.518795 -0.059499
18 -0.165153 -0.293972 -0.037382
19 0.048361 -0.441775 -0.054390
20 0.285732 -0.111690 -0.111788
21 -0.217386 0.887786 -0.078000
22 0.388142 0.250771 -1.071419
23 0.284245 0.227175 0.005560
24 -0.962043 1.143930 0.255207
25 -0.008290 0.296643 0.201700
26 -0.101664 -0.129934 -0.003094
27 -0.030207 0.173612 -0.105882
28 0.357973 -0.163936 -0.073466
29 0.375741 -0.284355 -0.009386
30 -0.073164 0.060253 -0.080889
31 0.063928 0.049878 -0.008127
32 0.423431 0.006525 0.011905
33 -0.068479 -0.149854 0.098054
34 -1.077333 -0.702897 0.551257
35 0.026050 -0.388313 -0.051183
36 0.207998 0.059196 -0.038963
37 -0.003876 -0.161396 0.034596
38 -0.036209 0.355025 -0.139500
39 -0.542365 0.305002 0.597648
40 -0.082147 -0.018561 0.075017
41 -0.244186 0.079319 0.119149
42 -0.040787 0.046541 0.004084
43 -0.075591 -0.089146 -0.115798
44 -0.309609 0.170079 0.062981
45 0.223789 0.420880 -0.031130
46 0.686125 0.192500 -0.276202
47 -0.074454 0.454866 -0.061965
48 -0.060772 -0.233986 -0.086023
49 -0.011503 0.035067 0.302707
50 0.049970 -0.019827 0.371953
51 -0.038819 -0.112849 -0.744775
52 -0.011728 -0.071484 0.427072
53 0.013784 0.025566 0.399689
54 -0.033304 -0.068330 0.521275
55 0.009953 0.107272 0.412467
56 0.111060 -0.142958 0.794737
57 0.032849 0.183163 0.621206
58 -0.212136 0.171738 -0.079170
59 -0.050814 0.061580 0.466357
60 0.027830 0.013010 0.429796
61 -0.043860 0.045135 0.123545
62 -0.042875 0.062004 -0.022394
63 0.021490 -0.012415 0.156744
64 -0.074977 0.103915 0.078569
65 0.031525 0.051163 0.094900
66 0.098048 0.133495 0.227865
67 0.094028 -0.148562 -0.166216
68 0.093271 -0.069038 -0.052004
69 -0.011963 -0.124315 -0.135905
70 -0.020725 0.087299 -0.205804
71 -0.060316 -0.129814 -0.142290
72 -0.057685 0.036823 0.013565
73 0.012398 0.006990 -0.048321
74 0.014176 -0.005964 -0.007421
75 0.002550 0.009553 -0.065013
76 0.015048 -0.001362 -0.040697
77 -0.010056 0.001320 -0.040109
78 -0.028301 -0.010837 -0.007513
79 -0.005373 0.016230 0.014281
80 -0.012531 0.003632 -0.024384
81 -0.001052 0.022902 0.034421
82 0.002786 -0.002952 0.010694
83 0.012102 0.018207 0.013933
84 0.013291 -0.015377 0.005856
85 -0.000918 0.021310 0.094606
86 0.001642 0.045461 0.077550
87 0.007390 0.029417 0.108978
88 0.007454 0.047394 0.114427
89 -0.008979 0.022514 0.110926
90 -0.012335 0.040750 0.097009
91 0.008808 -0.016973 -0.113061
92 0.010368 -0.019181 -0.106494
93 -0.008741 -0.018776 -0.117411
94 -0.003620 -0.015396 -0.103582
95 -0.001413 -0.014197 -0.107800
96 -0.007742 -0.007942 -0.089780
97 -0.002406 0.024981 0.153445
98 -0.001764 0.017792 0.156316
99 0.000181 0.027196 0.158417
100 -0.000092 0.020487 0.160197
101 0.002429 0.024443 0.152835
102 0.003067 0.019310 0.156956
103 0.004004 -0.016716 0.018677
104 0.003313 -0.018248 0.014247
105 -0.001369 -0.017710 0.013270
106 0.000160 -0.018519 0.008190
107 -0.002165 -0.015720 0.019043
108 -0.002452 -0.016239 0.013645
109 0.000252 -0.172760 -0.167293
110 0.000425 -0.168594 -0.170066
111 0.001999 -0.171855 -0.169440
112 0.001365 -0.166915 -0.171649
113 -0.003032 -0.170482 -0.169838
114 -0.002578 -0.168243 -0.172037
115 -0.000713 0.067714 -0.205840
116 -0.000644 0.072098 -0.204022
117 -0.001958 0.067034 -0.202480
118 -0.002365 0.069908 -0.203788
119 0.002462 0.064976 -0.204530
120 0.001323 0.071738 -0.201439
121 -0.000209 0.067759 -0.341927
122 -0.000266 0.066089 -0.339067
123 0.000698 0.068685 -0.335864
124 0.000805 0.067027 -0.335405
125 -0.000593 0.067273 -0.349238
126 -0.000296 0.064620 -0.350094
127 -0.000027 -0.030117 -0.205575
128 -0.000052 -0.030711 -0.207881
129 0.000124 -0.030893 -0.210499
130 0.000057 -0.031032 -0.210142
131 -0.000102 -0.028889 -0.197237
132 -0.000087 -0.029013 -0.196288
133 0.524911 -0.270916 0.024287
----------------------------------------
Tot -0.348949 0.320463 -0.696856
----------------------------------------
Max 1.143930
Res 0.240596 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.143930 constrained
Stress-tensor-Voigt (kbar): -19.38 -20.17 -8.50 0.13 0.19 -0.33
(Free)E + p*V (eV/cell) -117928.2540
Target enthalpy (eV/cell) -117981.2423
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.758 1.847 -0.028 1.640 1.890 1.676 -0.076 -0.139 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.739 1.844 -0.025 1.643 1.878 1.657 -0.078 -0.132 -0.077
0.007 0.006 0.003 0.006 0.007
3 6.767 1.841 -0.027 1.655 1.929 1.633 -0.068 -0.140 -0.083
0.006 0.006 0.003 0.006 0.007
4 6.804 1.821 -0.030 1.748 1.794 1.747 -0.101 -0.097 -0.106
0.007 0.005 0.003 0.006 0.006
5 6.742 1.848 -0.027 1.652 1.904 1.623 -0.077 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.760 1.853 -0.030 1.629 1.903 1.665 -0.074 -0.138 -0.077
0.006 0.006 0.004 0.006 0.006
7 6.784 1.847 -0.032 1.645 1.918 1.676 -0.072 -0.144 -0.086
0.007 0.007 0.004 0.007 0.007
8 6.751 1.848 -0.028 1.656 1.897 1.639 -0.078 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.784 1.820 -0.026 1.756 1.785 1.714 -0.107 -0.093 -0.092
0.005 0.006 0.003 0.004 0.009
10 6.771 1.848 -0.030 1.676 1.909 1.634 -0.078 -0.142 -0.077
0.007 0.006 0.004 0.006 0.007
11 6.741 1.849 -0.027 1.652 1.899 1.627 -0.074 -0.136 -0.078
0.006 0.006 0.004 0.006 0.007
12 6.787 1.810 -0.016 1.714 1.777 1.734 -0.080 -0.088 -0.092
0.008 0.005 0.005 0.005 0.006
25 6.801 1.862 -0.042 1.744 1.759 1.746 -0.097 -0.109 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.793 1.860 -0.040 1.739 1.755 1.751 -0.098 -0.107 -0.099
0.006 0.007 0.005 0.008 0.007
27 6.794 1.883 -0.052 1.727 1.758 1.767 -0.108 -0.111 -0.105
0.008 0.007 0.007 0.007 0.006
28 6.809 1.862 -0.044 1.758 1.749 1.757 -0.097 -0.107 -0.103
0.007 0.007 0.006 0.008 0.006
29 6.811 1.860 -0.044 1.761 1.753 1.754 -0.104 -0.108 -0.098
0.007 0.008 0.006 0.008 0.007
30 6.784 1.859 -0.038 1.749 1.734 1.745 -0.098 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
31 6.799 1.860 -0.041 1.751 1.753 1.750 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.007 0.007
32 6.777 1.858 -0.037 1.742 1.744 1.733 -0.097 -0.102 -0.094
0.006 0.007 0.005 0.007 0.006
33 6.797 1.860 -0.041 1.749 1.764 1.735 -0.099 -0.109 -0.095
0.006 0.008 0.006 0.007 0.006
34 6.810 1.864 -0.046 1.735 1.837 1.712 -0.104 -0.120 -0.099
0.007 0.006 0.005 0.006 0.008
35 6.806 1.860 -0.042 1.758 1.761 1.746 -0.102 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.790 1.883 -0.052 1.749 1.772 1.721 -0.104 -0.111 -0.103
0.007 0.006 0.007 0.006 0.007
49 6.823 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.817 1.855 -0.041 1.768 1.752 1.762 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.841 1.857 -0.046 1.785 1.756 1.774 -0.110 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.042 1.769 1.748 1.763 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.767 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.811 1.855 -0.040 1.763 1.751 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.814 1.856 -0.041 1.757 1.759 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.752 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.856 -0.041 1.756 1.754 1.761 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.827 1.857 -0.045 1.764 1.759 1.772 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.757 1.760 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.753 1.765 1.759 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.145 0.342 0.234 1.963 1.979 1.968 1.979 1.957 0.009
0.007 0.009 0.007 0.010 0.228 0.226 0.226
14 11.129 0.309 0.256 1.959 1.971 1.962 1.973 1.950 0.010
0.009 0.011 0.010 0.010 0.230 0.238 0.232
15 11.194 0.372 0.248 1.966 1.975 1.971 1.986 1.960 0.009
0.006 0.008 0.004 0.007 0.247 0.225 0.209
16 11.136 0.334 0.240 1.959 1.981 1.969 1.974 1.968 0.009
0.006 0.009 0.008 0.009 0.208 0.228 0.233
17 11.131 0.329 0.241 1.963 1.974 1.966 1.979 1.963 0.010
0.009 0.010 0.007 0.009 0.229 0.229 0.215
18 11.117 0.306 0.254 1.954 1.977 1.965 1.975 1.965 0.009
0.008 0.010 0.009 0.010 0.213 0.232 0.230
19 11.127 0.314 0.253 1.951 1.974 1.961 1.972 1.954 0.011
0.009 0.011 0.010 0.011 0.232 0.234 0.230
20 11.142 0.325 0.245 1.972 1.975 1.971 1.977 1.958 0.008
0.008 0.010 0.007 0.009 0.227 0.234 0.216
21 11.129 0.323 0.246 1.941 1.973 1.965 1.979 1.965 0.010
0.009 0.011 0.008 0.011 0.232 0.232 0.223
22 11.137 0.010 0.458 1.978 1.977 1.984 1.975 1.978 0.005
0.005 0.003 0.006 0.006 0.254 0.243 0.255
23 11.128 0.308 0.254 1.950 1.974 1.964 1.973 1.960 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.229
24 11.197 0.392 0.240 1.968 1.985 1.969 1.982 1.963 0.009
0.005 0.006 0.004 0.009 0.229 0.212 0.224
37 11.213 0.370 0.231 1.976 1.980 1.973 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.233 0.238
38 11.180 0.354 0.228 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.230
39 11.180 0.305 0.270 1.975 1.979 1.970 1.977 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.234 0.235
40 11.194 0.372 0.220 1.975 1.979 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.227 0.231
41 11.196 0.371 0.220 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.227 0.236
42 11.186 0.378 0.214 1.974 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.007 0.231 0.222 0.231
43 11.176 0.350 0.230 1.974 1.977 1.972 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.233 0.223 0.234
44 11.211 0.410 0.199 1.978 1.980 1.975 1.979 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.227 0.228
45 11.184 0.363 0.224 1.973 1.979 1.973 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
46 11.178 0.339 0.236 1.973 1.979 1.973 1.979 1.970 0.006
0.005 0.007 0.006 0.007 0.232 0.232 0.234
47 11.187 0.382 0.213 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.007 0.218 0.223 0.238
48 11.204 0.331 0.258 1.977 1.974 1.973 1.982 1.975 0.006
0.005 0.007 0.005 0.005 0.241 0.236 0.230
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.171 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.233
64 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.234
65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.154 0.319 0.242 1.975 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.223 0.232
67 11.173 0.336 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.228
68 11.178 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.230
69 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.179 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.228
72 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.938 0.454 0.038 0.182 0.255 0.168 0.106 0.061 0.115
0.134 0.097 0.055 0.130 0.144
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1454 MB
siesta: ==============================
Begin CG move = 68
==============================
outcoor: Atomic coordinates (fractional):
0.48083849 0.42068454 0.37742272 1 1 O
0.48110817 0.92102337 0.37387422 1 2 O
0.98637878 0.16767112 0.37572648 1 3 O
1.00526741 0.65564743 0.37740152 1 4 O
0.65083265 0.16839189 0.37598035 1 5 O
0.64182547 0.67977020 0.38102777 1 6 O
0.81730892 0.42296437 0.38048532 1 7 O
0.81942439 0.91982369 0.37579646 1 8 O
0.15008507 0.44489545 0.37434525 1 9 O
0.15128665 0.91488597 0.37870936 1 10 O
0.31370714 0.17194920 0.37543129 1 11 O
0.32041373 0.66870324 0.38652376 1 12 O
0.65014032 0.33739495 0.36930797 2 13 Zn
0.65121374 0.83903908 0.36697479 2 14 Zn
0.97627174 0.33089653 0.37139167 2 15 Zn
0.98521196 0.83622763 0.36753202 2 16 Zn
0.31896623 0.33710729 0.36563074 2 17 Zn
0.31688093 0.83084935 0.36937205 2 18 Zn
0.48235491 0.08920552 0.36583767 2 19 Zn
0.48417480 0.58806380 0.36904359 2 20 Zn
0.15153831 0.07780245 0.36746991 2 21 Zn
0.00883388 0.52285018 0.34494591 2 22 Zn
0.81739374 0.08649299 0.36586819 2 23 Zn
0.80314785 0.58880533 0.37532754 2 24 Zn
0.65102545 0.33230081 0.32406841 1 25 O
0.65480462 0.82901971 0.32320491 1 26 O
0.98638332 0.34401444 0.32556922 1 27 O
0.98232776 0.84072529 0.32457220 1 28 O
0.31853161 0.33017592 0.32280278 1 29 O
0.31656318 0.82865646 0.32525983 1 30 O
0.48511521 0.08154171 0.32233326 1 31 O
0.48248480 0.58332786 0.32456207 1 32 O
0.14977438 0.08243590 0.32289352 1 33 O
0.14195473 0.58761589 0.31693208 1 34 O
0.81871943 0.08944400 0.32228527 1 35 O
0.82725698 0.58145380 0.32540856 1 36 O
0.81244907 0.41349174 0.30910743 2 37 Zn
0.81605574 0.92132036 0.30965842 2 38 Zn
0.16026239 0.41000187 0.30734156 2 39 Zn
0.15338722 0.91417617 0.30968264 2 40 Zn
0.48597242 0.41484562 0.30993209 2 41 Zn
0.48435249 0.91197525 0.31070475 2 42 Zn
0.65006571 0.16849561 0.30891869 2 43 Zn
0.65215676 0.66197923 0.30948022 2 44 Zn
0.31709020 0.16166269 0.30879625 2 45 Zn
0.31707554 0.66631523 0.30932864 2 46 Zn
0.98622256 0.17081630 0.30962113 2 47 Zn
0.97322610 0.68641705 0.30654179 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16783544 0.59464468 0.38385022 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 69
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.5121 D
Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.4058 -117981.3102 -117981.3943 0.0719 -5.1214
Dipole moment in unit cell = -0.0000 0.0000 -13.4686 D
Electric field for dipole correction = 0.000000 -0.000000 0.003723 Ry/Bohr/e
siesta: 2 -117986.1336 -117980.8525 -117980.9442 1.7982 -3.6495
Dipole moment in unit cell = -0.0000 0.0000 -7.9298 D
Electric field for dipole correction = 0.000000 -0.000000 0.002192 Ry/Bohr/e
siesta: 3 -117981.3882 -117981.3074 -117981.3217 0.0477 -5.0822
Dipole moment in unit cell = -0.0000 0.0000 -7.9320 D
Electric field for dipole correction = 0.000000 -0.000000 0.002192 Ry/Bohr/e
siesta: 4 -117981.3871 -117981.3078 -117981.3898 0.0579 -5.0820
Dipole moment in unit cell = -0.0000 0.0000 -7.6692 D
Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e
siesta: 5 -117981.3711 -117981.3143 -117981.3961 0.0339 -5.1142
Dipole moment in unit cell = -0.0000 0.0000 -7.7537 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 6 -117981.3706 -117981.3153 -117981.4012 0.0783 -5.1036
Dipole moment in unit cell = -0.0000 0.0000 -7.7224 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 7 -117981.3631 -117981.3180 -117981.4021 0.0271 -5.1089
Dipole moment in unit cell = -0.0000 0.0000 -7.8478 D
Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e
siesta: 8 -117981.3709 -117981.3165 -117981.4007 0.0377 -5.0949
Dipole moment in unit cell = -0.0000 0.0000 -7.8254 D
Electric field for dipole correction = 0.000000 -0.000000 0.002163 Ry/Bohr/e
siesta: 9 -117981.3682 -117981.3178 -117981.3986 0.0245 -5.0990
Dipole moment in unit cell = -0.0000 0.0000 -7.8000 D
Electric field for dipole correction = 0.000000 -0.000000 0.002156 Ry/Bohr/e
siesta: 10 -117981.3655 -117981.3195 -117981.4014 0.0270 -5.1041
Dipole moment in unit cell = -0.0000 0.0000 -7.7085 D
Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e
siesta: 11 -117981.3622 -117981.3231 -117981.4060 0.0329 -5.1142
Dipole moment in unit cell = -0.0000 0.0000 -7.6679 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 12 -117981.3588 -117981.3274 -117981.4125 0.0162 -5.1204
Dipole moment in unit cell = -0.0000 0.0000 -7.6701 D
Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e
siesta: 13 -117981.3586 -117981.3276 -117981.4132 0.0152 -5.1200
Dipole moment in unit cell = -0.0000 0.0000 -7.6661 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 14 -117981.3562 -117981.3324 -117981.4179 0.0096 -5.1172
Dipole moment in unit cell = -0.0000 0.0000 -7.7029 D
Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e
siesta: 15 -117981.3560 -117981.3328 -117981.4188 0.0055 -5.1124
Dipole moment in unit cell = -0.0000 0.0000 -7.7084 D
Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e
siesta: 16 -117981.3549 -117981.3371 -117981.4224 0.0089 -5.1101
Dipole moment in unit cell = -0.0000 0.0000 -7.7220 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 17 -117981.3549 -117981.3381 -117981.4236 0.0040 -5.1077
Dipole moment in unit cell = -0.0000 0.0000 -7.7195 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 18 -117981.3548 -117981.3413 -117981.4265 0.0034 -5.1085
Dipole moment in unit cell = -0.0000 0.0000 -7.7120 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 19 -117981.3546 -117981.3431 -117981.4282 0.0028 -5.1101
Dipole moment in unit cell = -0.0000 0.0000 -7.7119 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 20 -117981.3545 -117981.3445 -117981.4298 0.0051 -5.1106
Dipole moment in unit cell = -0.0000 0.0000 -7.7069 D
Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e
siesta: 21 -117981.3544 -117981.3467 -117981.4320 0.0013 -5.1119
Dipole moment in unit cell = -0.0000 0.0000 -7.7084 D
Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e
siesta: 22 -117981.3543 -117981.3468 -117981.4323 0.0012 -5.1117
Dipole moment in unit cell = -0.0000 0.0000 -7.7154 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 23 -117981.3542 -117981.3492 -117981.4346 0.0009 -5.1111
Dipole moment in unit cell = -0.0000 0.0000 -7.7138 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 24 -117981.3542 -117981.3497 -117981.4352 0.0010 -5.1114
Dipole moment in unit cell = -0.0000 0.0000 -7.7154 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 25 -117981.3541 -117981.3509 -117981.4364 0.0008 -5.1113
Dipole moment in unit cell = -0.0000 0.0000 -7.7153 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 26 -117981.3542 -117981.3510 -117981.4365 0.0006 -5.1114
Dipole moment in unit cell = -0.0000 0.0000 -7.7172 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 27 -117981.3542 -117981.3521 -117981.4375 0.0004 -5.1112
Dipole moment in unit cell = -0.0000 0.0000 -7.7172 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: E_KS(eV) = -117981.3521
siesta: Atomic forces (eV/Ang):
1 0.094287 -0.000552 0.062942
2 0.235799 0.139823 0.088006
3 0.100743 -0.561437 0.192691
4 -0.311515 0.264417 0.023581
5 0.007671 0.080051 0.044360
6 0.284332 -0.405227 0.007336
7 0.157844 -0.227321 -0.099289
8 -0.060292 -0.044935 0.113658
9 -0.041292 -0.293417 0.128664
10 -0.048249 -0.191442 0.051459
11 -0.009654 -0.092888 0.060291
12 -0.280590 -0.033123 -0.214221
13 -0.012936 0.116039 -0.114796
14 -0.062605 0.050951 -0.080399
15 0.092937 -0.339281 0.381523
16 0.061968 0.012699 -0.040604
17 -0.201826 0.213730 -0.050763
18 -0.006359 -0.107414 -0.078598
19 0.049161 -0.187828 -0.058872
20 0.109402 -0.022525 -0.044044
21 -0.031316 0.368052 -0.080943
22 -0.265780 0.012718 -0.653382
23 0.059510 0.067190 -0.059287
24 -0.395191 0.546814 0.356663
25 -0.029135 0.131198 0.168956
26 -0.048701 -0.018310 -0.009507
27 0.060007 0.191515 -0.037155
28 0.121980 -0.167147 -0.057366
29 0.125124 -0.086352 0.084862
30 -0.027882 0.036802 -0.040853
31 0.024642 0.028011 -0.068627
32 0.135226 0.070317 -0.023441
33 0.027003 -0.006227 0.043037
34 -0.361484 -0.367394 0.377805
35 -0.047315 -0.133947 0.033597
36 0.056683 0.076979 0.025139
37 -0.024569 -0.137653 0.015595
38 -0.000093 0.107409 -0.026043
39 -0.047278 0.381458 0.203693
40 -0.023815 -0.005041 0.042440
41 -0.111132 0.036326 -0.031595
42 -0.037839 0.004367 0.036986
43 -0.050528 0.157982 -0.016728
44 -0.163133 0.087094 0.051464
45 0.092758 0.194145 0.074183
46 0.340424 -0.007976 -0.183337
47 -0.001842 0.207203 -0.046816
48 0.182803 -0.036736 0.060997
49 0.003800 0.049895 0.336011
50 0.054142 -0.044187 0.322862
51 -0.038630 -0.143240 -0.620377
52 -0.016353 -0.077179 0.416278
53 0.019612 0.036024 0.445664
54 -0.031870 -0.065879 0.558950
55 0.010540 0.082484 0.405663
56 0.128171 -0.136303 0.799078
57 0.030096 0.189700 0.626890
58 -0.234402 0.161896 -0.358384
59 -0.046528 0.038975 0.412630
60 0.054721 0.024699 0.459210
61 -0.036811 0.052129 0.118051
62 -0.067393 0.024482 -0.056667
63 0.025288 -0.019690 0.140505
64 -0.074261 0.062040 0.069171
65 0.021272 0.042855 0.097961
66 0.122587 0.087246 0.261007
67 0.093370 -0.107701 -0.135770
68 0.089789 -0.053568 -0.052500
69 -0.001046 -0.111986 -0.151916
70 -0.008241 0.119431 -0.226491
71 -0.075109 -0.109969 -0.110284
72 -0.066241 0.045028 0.008052
73 0.012411 0.004224 -0.046433
74 0.015962 -0.000974 -0.002010
75 0.001754 0.009599 -0.063008
76 0.015088 0.004121 -0.043077
77 -0.009386 0.000637 -0.039045
78 -0.030279 -0.002356 0.000239
79 -0.005470 0.013023 0.006762
80 -0.013707 0.001997 -0.023560
81 -0.003761 0.022286 0.024081
82 0.002299 -0.006951 0.016889
83 0.014048 0.015706 0.009315
84 0.014434 -0.015990 0.008268
85 -0.000595 0.025631 0.095707
86 0.001452 0.043974 0.070495
87 0.006961 0.032927 0.107187
88 0.009994 0.046717 0.112157
89 -0.008765 0.025364 0.110647
90 -0.014470 0.039325 0.095239
91 0.008197 -0.022167 -0.108813
92 0.012136 -0.017692 -0.106656
93 -0.007486 -0.023298 -0.115391
94 -0.004719 -0.014108 -0.104828
95 -0.001989 -0.015891 -0.103297
96 -0.008275 -0.007613 -0.089634
97 -0.002255 0.024075 0.152126
98 -0.002282 0.017936 0.155905
99 0.000145 0.026075 0.156917
100 0.000025 0.020790 0.160735
101 0.002392 0.023619 0.151965
102 0.003503 0.019636 0.156542
103 0.003886 -0.015863 0.017423
104 0.003478 -0.018825 0.014546
105 -0.001330 -0.017308 0.011935
106 0.000229 -0.018944 0.008210
107 -0.002169 -0.014712 0.017910
108 -0.002670 -0.016939 0.013896
109 0.000075 -0.172134 -0.166834
110 0.000408 -0.169252 -0.169472
111 0.001906 -0.171090 -0.168870
112 0.001683 -0.167569 -0.171631
113 -0.002872 -0.169691 -0.169270
114 -0.002959 -0.168913 -0.171912
115 -0.000725 0.067836 -0.204685
116 -0.000641 0.072310 -0.204008
117 -0.002063 0.067386 -0.201661
118 -0.002510 0.069840 -0.203421
119 0.002525 0.065177 -0.203560
120 0.001367 0.071719 -0.201024
121 -0.000160 0.067592 -0.342403
122 -0.000243 0.066168 -0.339399
123 0.000656 0.068539 -0.336346
124 0.000858 0.067108 -0.335745
125 -0.000594 0.067211 -0.349747
126 -0.000403 0.064639 -0.350348
127 -0.000016 -0.030059 -0.205403
128 -0.000041 -0.030661 -0.207673
129 0.000119 -0.030816 -0.210327
130 0.000076 -0.030975 -0.209933
131 -0.000092 -0.028807 -0.197061
132 -0.000106 -0.028965 -0.196082
133 0.290625 0.007696 0.189349
----------------------------------------
Tot -0.029883 0.068619 -0.119272
----------------------------------------
Max 0.799078
Res 0.156732 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.653382 constrained
Stress-tensor-Voigt (kbar): -19.28 -19.68 -8.55 0.13 -0.03 -0.07
(Free)E + p*V (eV/cell) -117929.0492
Target enthalpy (eV/cell) -117981.4375
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.761 1.847 -0.028 1.640 1.897 1.673 -0.077 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.745 1.844 -0.026 1.645 1.883 1.659 -0.078 -0.133 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.768 1.841 -0.027 1.660 1.929 1.631 -0.071 -0.141 -0.082
0.006 0.006 0.003 0.006 0.007
4 6.783 1.819 -0.026 1.736 1.783 1.733 -0.097 -0.094 -0.099
0.008 0.005 0.003 0.005 0.006
5 6.737 1.848 -0.026 1.649 1.902 1.622 -0.076 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.769 1.851 -0.031 1.636 1.908 1.666 -0.076 -0.139 -0.076
0.006 0.006 0.004 0.006 0.007
7 6.781 1.845 -0.030 1.643 1.923 1.670 -0.073 -0.145 -0.083
0.007 0.007 0.004 0.007 0.007
8 6.750 1.847 -0.028 1.655 1.899 1.638 -0.079 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
9 6.782 1.820 -0.026 1.744 1.785 1.721 -0.103 -0.093 -0.093
0.004 0.006 0.003 0.005 0.009
10 6.765 1.850 -0.029 1.676 1.904 1.632 -0.079 -0.141 -0.076
0.007 0.006 0.004 0.006 0.006
11 6.739 1.849 -0.027 1.653 1.895 1.627 -0.074 -0.136 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.779 1.811 -0.015 1.708 1.773 1.729 -0.078 -0.087 -0.090
0.008 0.005 0.005 0.005 0.006
25 6.796 1.861 -0.041 1.743 1.757 1.744 -0.097 -0.108 -0.095
0.006 0.008 0.006 0.007 0.006
26 6.791 1.860 -0.040 1.736 1.756 1.750 -0.097 -0.107 -0.099
0.006 0.007 0.005 0.008 0.006
27 6.797 1.881 -0.051 1.734 1.758 1.762 -0.109 -0.111 -0.103
0.008 0.007 0.007 0.007 0.006
28 6.808 1.862 -0.044 1.758 1.747 1.757 -0.097 -0.107 -0.103
0.007 0.007 0.006 0.008 0.006
29 6.813 1.860 -0.044 1.761 1.760 1.751 -0.103 -0.109 -0.098
0.007 0.008 0.006 0.008 0.007
30 6.785 1.859 -0.039 1.747 1.736 1.747 -0.097 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.799 1.860 -0.041 1.754 1.751 1.750 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.007 0.006
32 6.779 1.859 -0.038 1.744 1.744 1.733 -0.098 -0.103 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.791 1.859 -0.040 1.747 1.757 1.736 -0.098 -0.108 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.810 1.866 -0.048 1.743 1.823 1.718 -0.106 -0.116 -0.102
0.007 0.006 0.005 0.006 0.008
35 6.807 1.860 -0.043 1.754 1.764 1.748 -0.101 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.790 1.883 -0.052 1.754 1.767 1.722 -0.104 -0.111 -0.103
0.007 0.006 0.007 0.006 0.007
49 6.822 1.855 -0.043 1.769 1.750 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.769 1.752 1.763 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.838 1.856 -0.046 1.783 1.757 1.772 -0.110 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.769 1.749 1.762 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.816 1.855 -0.041 1.764 1.753 1.762 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.810 1.855 -0.040 1.762 1.751 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.758 1.759 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.752 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.810 1.855 -0.041 1.756 1.754 1.761 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.832 1.858 -0.046 1.768 1.760 1.776 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.041 1.759 1.759 1.761 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.814 1.855 -0.041 1.754 1.763 1.760 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.340 0.236 1.962 1.979 1.967 1.978 1.955 0.010
0.007 0.009 0.007 0.010 0.228 0.227 0.227
14 11.128 0.311 0.253 1.958 1.972 1.962 1.974 1.949 0.010
0.009 0.011 0.009 0.010 0.229 0.237 0.231
15 11.184 0.360 0.248 1.966 1.975 1.972 1.985 1.961 0.009
0.006 0.008 0.004 0.007 0.247 0.226 0.210
16 11.131 0.327 0.243 1.958 1.980 1.968 1.974 1.968 0.009
0.007 0.009 0.008 0.009 0.210 0.229 0.233
17 11.132 0.326 0.242 1.965 1.974 1.967 1.979 1.963 0.009
0.008 0.010 0.006 0.009 0.229 0.230 0.215
18 11.120 0.311 0.252 1.954 1.977 1.966 1.976 1.966 0.009
0.008 0.010 0.009 0.010 0.213 0.231 0.229
19 11.125 0.316 0.251 1.951 1.974 1.960 1.972 1.954 0.011
0.009 0.011 0.010 0.011 0.231 0.233 0.230
20 11.143 0.325 0.246 1.971 1.975 1.971 1.977 1.959 0.008
0.008 0.009 0.007 0.009 0.227 0.234 0.216
21 11.131 0.327 0.245 1.941 1.974 1.964 1.979 1.965 0.010
0.009 0.011 0.008 0.011 0.232 0.232 0.223
22 11.148 0.027 0.452 1.977 1.977 1.982 1.973 1.977 0.005
0.005 0.004 0.006 0.006 0.255 0.244 0.257
23 11.128 0.312 0.252 1.950 1.974 1.964 1.973 1.960 0.010
0.009 0.011 0.009 0.011 0.231 0.235 0.228
24 11.198 0.387 0.243 1.967 1.985 1.970 1.981 1.963 0.008
0.005 0.006 0.004 0.009 0.230 0.215 0.223
37 11.207 0.370 0.229 1.976 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.229 0.232 0.238
38 11.179 0.352 0.229 1.974 1.978 1.973 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.235 0.225 0.230
39 11.184 0.306 0.270 1.976 1.979 1.970 1.978 1.975 0.005
0.004 0.006 0.005 0.006 0.231 0.236 0.236
40 11.189 0.368 0.221 1.974 1.978 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.226 0.231
41 11.193 0.371 0.220 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.236
42 11.190 0.381 0.212 1.974 1.979 1.974 1.979 1.973 0.006
0.005 0.008 0.005 0.007 0.232 0.222 0.231
43 11.180 0.356 0.226 1.974 1.978 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.233 0.223 0.234
44 11.210 0.405 0.202 1.977 1.979 1.975 1.979 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.228 0.227
45 11.183 0.361 0.224 1.974 1.979 1.973 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
46 11.187 0.359 0.225 1.974 1.979 1.974 1.979 1.971 0.007
0.005 0.007 0.006 0.007 0.232 0.230 0.233
47 11.190 0.384 0.212 1.972 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.007 0.219 0.223 0.238
48 11.198 0.313 0.271 1.977 1.974 1.971 1.981 1.975 0.006
0.005 0.006 0.005 0.004 0.241 0.238 0.230
61 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.233
63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.173 0.333 0.236 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.151 0.317 0.242 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.221 0.231
67 11.173 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
68 11.179 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.178 0.338 0.236 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.175 0.343 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
72 11.173 0.346 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.169 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.970 0.478 0.036 0.182 0.255 0.173 0.108 0.063 0.120
0.132 0.096 0.057 0.128 0.144
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 22. Mean atomic displacement = 0.0355
* Maximum dynamic memory allocated = 1457 MB
siesta: ==============================
Begin CG move = 69
==============================
outcoor: Atomic coordinates (fractional):
0.48201830 0.42180486 0.37754285 1 1 O
0.48287705 0.92191652 0.37412273 1 2 O
0.98710430 0.16380684 0.37631915 1 3 O
1.00202277 0.65408133 0.37693172 1 4 O
0.65086077 0.16868034 0.37602269 1 5 O
0.64136938 0.67912692 0.38126139 1 6 O
0.81893406 0.42238858 0.38030901 1 7 O
0.81882049 0.92014386 0.37612989 1 8 O
0.15000548 0.44537808 0.37447241 1 9 O
0.15248996 0.91402106 0.37860763 1 10 O
0.31412278 0.17088118 0.37534508 1 11 O
0.31675848 0.66810977 0.38596948 1 12 O
0.65052060 0.33777868 0.36904301 2 13 Zn
0.65145870 0.83891145 0.36667744 2 14 Zn
0.97686767 0.32649208 0.37232072 2 15 Zn
0.98556875 0.83684367 0.36759285 2 16 Zn
0.31997215 0.33745441 0.36570522 2 17 Zn
0.31811361 0.83090902 0.36913078 2 18 Zn
0.48309803 0.08896197 0.36566242 2 19 Zn
0.48314500 0.58877730 0.36876729 2 20 Zn
0.15220805 0.07799422 0.36731243 2 21 Zn
-0.00003036 0.51589087 0.34459265 2 22 Zn
0.81685082 0.08631348 0.36570394 2 23 Zn
0.80185508 0.59147855 0.37651723 2 24 Zn
0.65031561 0.33312663 0.32432791 1 25 O
0.65459992 0.82942255 0.32316071 1 26 O
0.98764962 0.34513478 0.32540597 1 27 O
0.98208497 0.84170631 0.32465245 1 28 O
0.31859583 0.33083063 0.32323992 1 29 O
0.31691756 0.82861313 0.32517805 1 30 O
0.48525754 0.08159257 0.32206958 1 31 O
0.48034780 0.58429681 0.32429491 1 32 O
0.15037564 0.08299153 0.32292037 1 33 O
0.14088277 0.58638531 0.31817953 1 34 O
0.81765324 0.09075642 0.32247770 1 35 O
0.82603560 0.58233253 0.32542930 1 36 O
0.81143224 0.41294003 0.30901269 2 37 Zn
0.81576808 0.92187775 0.30974020 2 38 Zn
0.16257687 0.41374009 0.30734412 2 39 Zn
0.15421162 0.91440490 0.30970358 2 40 Zn
0.48549800 0.41512689 0.30966306 2 41 Zn
0.48412446 0.91181026 0.31061813 2 42 Zn
0.64947196 0.17084698 0.30895522 2 43 Zn
0.65130354 0.66210594 0.30957261 2 44 Zn
0.31723057 0.16247795 0.30911155 2 45 Zn
0.31622798 0.66508942 0.30914004 2 46 Zn
0.98668134 0.17088917 0.30953676 2 47 Zn
0.97684483 0.68713690 0.30714891 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16750232 0.59605255 0.38374079 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 70
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3823 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.4732 -117981.2322 -117981.3176 0.0533 -5.1543
Dipole moment in unit cell = -0.0000 0.0000 -20.0325 D
Electric field for dipole correction = 0.000000 -0.000000 0.005537 Ry/Bohr/e
siesta: 2 -117991.1568 -117980.5593 -117980.6495 1.5764 -3.0911
Dipole moment in unit cell = -0.0000 0.0000 -7.6496 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 3 -117981.4610 -117981.2313 -117981.2993 0.0506 -5.1281
Dipole moment in unit cell = -0.0000 0.0000 -7.7102 D
Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e
siesta: 4 -117981.4593 -117981.2326 -117981.3177 0.0492 -5.1208
Dipole moment in unit cell = -0.0000 0.0000 -8.0726 D
Electric field for dipole correction = 0.000000 -0.000000 0.002231 Ry/Bohr/e
siesta: 5 -117981.4507 -117981.2509 -117981.3348 0.0352 -5.0694
Dipole moment in unit cell = -0.0000 0.0000 -8.0456 D
Electric field for dipole correction = 0.000000 -0.000000 0.002224 Ry/Bohr/e
siesta: 6 -117981.4486 -117981.2659 -117981.3461 0.0388 -5.0699
Dipole moment in unit cell = -0.0000 0.0000 -7.8753 D
Electric field for dipole correction = 0.000000 -0.000000 0.002177 Ry/Bohr/e
siesta: 7 -117981.4424 -117981.2774 -117981.3584 0.0261 -5.0928
Dipole moment in unit cell = -0.0000 0.0000 -7.9497 D
Electric field for dipole correction = 0.000000 -0.000000 0.002197 Ry/Bohr/e
siesta: 8 -117981.4453 -117981.3027 -117981.3853 0.0184 -5.0843
Dipole moment in unit cell = -0.0000 0.0000 -8.0585 D
Electric field for dipole correction = 0.000000 -0.000000 0.002227 Ry/Bohr/e
siesta: 9 -117981.4484 -117981.3263 -117981.4080 0.0173 -5.0767
Dipole moment in unit cell = -0.0000 0.0000 -7.9202 D
Electric field for dipole correction = 0.000000 -0.000000 0.002189 Ry/Bohr/e
siesta: 10 -117981.4426 -117981.3381 -117981.4176 0.0075 -5.0954
Dipole moment in unit cell = -0.0000 0.0000 -7.8203 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 11 -117981.4393 -117981.3454 -117981.4266 0.0138 -5.1091
Dipole moment in unit cell = -0.0000 0.0000 -7.7434 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 12 -117981.4365 -117981.3567 -117981.4394 0.0097 -5.1198
Dipole moment in unit cell = -0.0000 0.0000 -7.7132 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 13 -117981.4353 -117981.3631 -117981.4467 0.0080 -5.1238
Dipole moment in unit cell = -0.0000 0.0000 -7.7101 D
Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e
siesta: 14 -117981.4340 -117981.3745 -117981.4585 0.0066 -5.1249
Dipole moment in unit cell = -0.0000 0.0000 -7.7303 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 15 -117981.4337 -117981.3785 -117981.4626 0.0084 -5.1224
Dipole moment in unit cell = -0.0000 0.0000 -7.7443 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 16 -117981.4329 -117981.3904 -117981.4742 0.0054 -5.1198
Dipole moment in unit cell = -0.0000 0.0000 -7.7817 D
Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e
siesta: 17 -117981.4332 -117981.3964 -117981.4802 0.0034 -5.1147
Dipole moment in unit cell = -0.0000 0.0000 -7.7880 D
Electric field for dipole correction = 0.000000 -0.000000 0.002153 Ry/Bohr/e
siesta: 18 -117981.4330 -117981.4006 -117981.4839 0.0035 -5.1142
Dipole moment in unit cell = -0.0000 0.0000 -7.7755 D
Electric field for dipole correction = 0.000000 -0.000000 0.002149 Ry/Bohr/e
siesta: 19 -117981.4328 -117981.4038 -117981.4869 0.0036 -5.1159
Dipole moment in unit cell = -0.0000 0.0000 -7.7720 D
Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e
siesta: 20 -117981.4328 -117981.4058 -117981.4892 0.0036 -5.1164
Dipole moment in unit cell = -0.0000 0.0000 -7.7765 D
Electric field for dipole correction = 0.000000 -0.000000 0.002149 Ry/Bohr/e
siesta: 21 -117981.4328 -117981.4097 -117981.4932 0.0019 -5.1160
Dipole moment in unit cell = -0.0000 0.0000 -7.7531 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 22 -117981.4326 -117981.4158 -117981.4992 0.0014 -5.1192
Dipole moment in unit cell = -0.0000 0.0000 -7.7564 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 23 -117981.4326 -117981.4157 -117981.4996 0.0013 -5.1187
Dipole moment in unit cell = -0.0000 0.0000 -7.7576 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 24 -117981.4325 -117981.4163 -117981.5001 0.0012 -5.1185
Dipole moment in unit cell = -0.0000 0.0000 -7.7594 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 25 -117981.4324 -117981.4249 -117981.5086 0.0008 -5.1177
Dipole moment in unit cell = -0.0000 0.0000 -7.7578 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 26 -117981.4324 -117981.4254 -117981.5092 0.0007 -5.1179
Dipole moment in unit cell = -0.0000 0.0000 -7.7570 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 27 -117981.4324 -117981.4271 -117981.5109 0.0004 -5.1179
Dipole moment in unit cell = -0.0000 0.0000 -7.7567 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: E_KS(eV) = -117981.4276
siesta: Atomic forces (eV/Ang):
1 0.054314 -0.097752 0.042731
2 0.029663 -0.079081 0.044778
3 -0.028632 -0.490780 0.150230
4 0.020954 0.367743 0.087557
5 0.020042 0.129412 0.023402
6 -0.147919 -0.022364 0.012258
7 0.130915 0.052675 -0.209943
8 0.040926 -0.166530 0.023262
9 -0.087704 -0.385965 0.130006
10 -0.088690 -0.064372 0.021539
11 0.082562 0.158000 0.032525
12 0.841509 0.544414 -0.104303
13 -0.008996 0.097661 0.006172
14 -0.037246 -0.038195 -0.045366
15 0.187634 0.402511 0.171163
16 -0.068334 -0.104195 -0.011750
17 -0.344559 0.192546 0.090145
18 0.000541 -0.041233 -0.019257
19 0.018904 -0.093413 -0.011675
20 0.152612 -0.116693 -0.080015
21 0.003373 0.061368 -0.035817
22 0.159323 0.024952 0.084604
23 0.071865 0.049523 0.052158
24 0.020148 -0.082913 0.063653
25 -0.053393 0.224479 0.095085
26 -0.054025 -0.044560 0.002923
27 -0.044448 -0.037750 -0.085712
28 0.184419 -0.021752 -0.047321
29 0.134895 -0.078585 -0.079734
30 -0.046877 -0.053023 -0.062243
31 0.066323 0.036385 0.008454
32 0.289811 -0.047054 0.063745
33 -0.077395 -0.049109 0.034295
34 -0.158608 -0.064503 0.238167
35 0.064256 -0.169894 -0.087091
36 -0.025066 0.076620 -0.171161
37 -0.038779 0.020141 0.017015
38 0.020650 0.102961 -0.090167
39 -0.213731 -0.210287 0.273578
40 -0.085768 0.026321 0.024841
41 -0.106423 0.070455 0.097450
42 0.005113 0.070815 -0.014426
43 -0.000471 -0.155963 -0.062786
44 -0.013913 0.047279 -0.003708
45 0.087598 0.129263 -0.069660
46 0.159678 0.029411 -0.069983
47 -0.071653 0.227768 0.003948
48 -0.178838 -0.181798 -0.197249
49 -0.017417 0.023594 0.318029
50 0.050517 -0.019779 0.358980
51 -0.010611 -0.114091 -0.608322
52 -0.008960 -0.076879 0.433539
53 0.012861 0.035714 0.414698
54 -0.036790 -0.076846 0.532520
55 0.013840 0.116878 0.423085
56 0.095022 -0.138869 0.792971
57 0.023797 0.186328 0.626350
58 -0.188080 0.166396 -0.098695
59 -0.045214 0.062733 0.469214
60 0.019583 -0.000992 0.462826
61 -0.041269 0.041548 0.119313
62 -0.047839 0.060192 -0.007760
63 0.010012 -0.016809 0.158742
64 -0.040476 0.088379 0.053195
65 0.040943 0.048376 0.104203
66 0.073180 0.103995 0.203937
67 0.070895 -0.147850 -0.156887
68 0.089382 -0.031496 -0.059210
69 0.001843 -0.110842 -0.133259
70 -0.018757 0.088758 -0.202050
71 -0.054953 -0.121301 -0.149621
72 -0.058133 0.034053 0.015641
73 0.011833 0.007396 -0.045650
74 0.014111 -0.004926 -0.007579
75 0.003906 0.009143 -0.065083
76 0.010697 0.001225 -0.035124
77 -0.011123 0.000977 -0.040715
78 -0.023729 -0.005033 -0.005611
79 -0.003337 0.016934 0.009700
80 -0.012554 -0.001686 -0.018669
81 -0.002009 0.021830 0.030753
82 0.002330 -0.002895 0.010128
83 0.010755 0.018057 0.014442
84 0.013209 -0.014528 0.004381
85 -0.000143 0.023017 0.094246
86 0.000927 0.045146 0.077603
87 0.007260 0.031105 0.110619
88 0.006454 0.046192 0.107509
89 -0.009446 0.023121 0.110039
90 -0.010575 0.041349 0.098118
91 0.008968 -0.019194 -0.109988
92 0.008613 -0.018101 -0.106177
93 -0.007428 -0.019432 -0.116072
94 -0.003787 -0.016127 -0.103545
95 -0.002803 -0.016706 -0.107660
96 -0.005692 -0.006951 -0.089462
97 -0.002288 0.024490 0.152535
98 -0.001466 0.018146 0.156345
99 0.000092 0.026696 0.157632
100 0.000056 0.020553 0.159715
101 0.002538 0.024206 0.152446
102 0.002763 0.019266 0.156838
103 0.003784 -0.016598 0.017954
104 0.003315 -0.018238 0.013934
105 -0.001119 -0.017250 0.012719
106 -0.000128 -0.018770 0.008352
107 -0.002178 -0.015294 0.018178
108 -0.002084 -0.016563 0.013762
109 0.000075 -0.172472 -0.166958
110 0.000421 -0.168984 -0.170066
111 0.001942 -0.171522 -0.169087
112 0.001182 -0.167346 -0.171451
113 -0.002935 -0.170349 -0.169646
114 -0.002450 -0.168557 -0.171720
115 -0.000638 0.067985 -0.205240
116 -0.000779 0.072073 -0.203716
117 -0.001926 0.067315 -0.202122
118 -0.002207 0.069938 -0.203496
119 0.002307 0.065144 -0.203908
120 0.001210 0.071740 -0.201480
121 -0.000164 0.067726 -0.342249
122 -0.000265 0.066136 -0.339299
123 0.000670 0.068614 -0.336217
124 0.000748 0.067112 -0.335680
125 -0.000591 0.067232 -0.349621
126 -0.000273 0.064683 -0.350348
127 -0.000026 -0.030102 -0.205446
128 -0.000035 -0.030684 -0.207741
129 0.000125 -0.030881 -0.210374
130 0.000048 -0.031016 -0.209992
131 -0.000095 -0.028877 -0.197110
132 -0.000084 -0.028989 -0.196148
133 -1.174336 -0.789799 -0.368323
----------------------------------------
Tot -0.368418 -0.537195 -0.643066
----------------------------------------
Max 1.174336
Res 0.163568 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.174336 constrained
Stress-tensor-Voigt (kbar): -19.46 -19.35 -8.43 0.21 -0.11 -0.07
(Free)E + p*V (eV/cell) -117929.4153
Target enthalpy (eV/cell) -117981.5114
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.758 1.848 -0.028 1.639 1.893 1.674 -0.076 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.744 1.844 -0.026 1.644 1.882 1.658 -0.077 -0.133 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.773 1.841 -0.028 1.658 1.933 1.632 -0.070 -0.141 -0.082
0.007 0.006 0.003 0.006 0.007
4 6.780 1.815 -0.024 1.736 1.795 1.721 -0.097 -0.097 -0.097
0.007 0.005 0.003 0.005 0.006
5 6.736 1.849 -0.026 1.647 1.900 1.623 -0.076 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.772 1.850 -0.031 1.639 1.910 1.664 -0.077 -0.138 -0.074
0.007 0.006 0.004 0.006 0.007
7 6.776 1.848 -0.031 1.643 1.920 1.668 -0.075 -0.144 -0.083
0.007 0.007 0.003 0.006 0.007
8 6.746 1.849 -0.028 1.653 1.893 1.638 -0.079 -0.136 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.775 1.816 -0.023 1.739 1.788 1.714 -0.101 -0.094 -0.091
0.004 0.006 0.003 0.004 0.009
10 6.762 1.850 -0.029 1.678 1.899 1.630 -0.080 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
11 6.737 1.850 -0.027 1.655 1.894 1.624 -0.075 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.807 1.814 -0.019 1.721 1.775 1.757 -0.083 -0.087 -0.099
0.008 0.005 0.005 0.005 0.006
25 6.801 1.862 -0.043 1.747 1.756 1.747 -0.098 -0.108 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.794 1.860 -0.041 1.739 1.756 1.752 -0.098 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.799 1.884 -0.053 1.729 1.765 1.765 -0.108 -0.112 -0.105
0.008 0.007 0.007 0.007 0.006
28 6.809 1.862 -0.044 1.757 1.748 1.758 -0.097 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
29 6.813 1.860 -0.044 1.760 1.755 1.757 -0.103 -0.108 -0.099
0.007 0.008 0.006 0.008 0.007
30 6.785 1.859 -0.039 1.750 1.735 1.746 -0.098 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.800 1.860 -0.041 1.752 1.753 1.751 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.007 0.007
32 6.783 1.859 -0.038 1.747 1.747 1.733 -0.099 -0.103 -0.094
0.006 0.007 0.005 0.007 0.006
33 6.793 1.860 -0.040 1.748 1.759 1.736 -0.099 -0.109 -0.096
0.006 0.008 0.005 0.007 0.006
34 6.815 1.867 -0.049 1.737 1.836 1.719 -0.104 -0.120 -0.103
0.007 0.006 0.005 0.006 0.008
35 6.805 1.860 -0.042 1.755 1.761 1.749 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.791 1.884 -0.052 1.750 1.775 1.720 -0.104 -0.112 -0.103
0.007 0.006 0.007 0.006 0.007
49 6.823 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.041 1.768 1.751 1.763 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.839 1.856 -0.046 1.783 1.757 1.772 -0.110 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.769 1.748 1.763 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.767 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.811 1.855 -0.040 1.763 1.751 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.814 1.856 -0.041 1.757 1.758 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.753 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.757 1.753 1.762 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.828 1.857 -0.045 1.764 1.760 1.773 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.815 1.855 -0.041 1.756 1.762 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.339 0.236 1.962 1.978 1.967 1.978 1.955 0.010
0.008 0.009 0.007 0.010 0.229 0.227 0.228
14 11.131 0.311 0.254 1.959 1.972 1.963 1.973 1.951 0.010
0.009 0.011 0.009 0.010 0.229 0.237 0.233
15 11.191 0.376 0.244 1.965 1.976 1.971 1.986 1.960 0.010
0.006 0.008 0.004 0.007 0.246 0.223 0.209
16 11.135 0.331 0.242 1.958 1.981 1.968 1.974 1.967 0.009
0.007 0.010 0.008 0.010 0.211 0.228 0.233
17 11.134 0.331 0.239 1.964 1.974 1.967 1.979 1.963 0.009
0.008 0.010 0.007 0.009 0.229 0.229 0.217
18 11.120 0.311 0.251 1.955 1.977 1.966 1.976 1.966 0.009
0.008 0.010 0.009 0.010 0.212 0.231 0.230
19 11.126 0.313 0.253 1.950 1.974 1.960 1.972 1.953 0.011
0.009 0.012 0.010 0.011 0.232 0.234 0.230
20 11.141 0.324 0.245 1.972 1.975 1.972 1.977 1.959 0.008
0.008 0.009 0.007 0.009 0.227 0.234 0.215
21 11.128 0.320 0.248 1.941 1.974 1.964 1.977 1.965 0.010
0.009 0.011 0.008 0.011 0.232 0.233 0.224
22 11.130 0.017 0.448 1.978 1.977 1.984 1.975 1.978 0.005
0.005 0.003 0.005 0.006 0.253 0.241 0.254
23 11.128 0.308 0.254 1.950 1.974 1.964 1.972 1.959 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.229
24 11.189 0.389 0.241 1.965 1.986 1.969 1.982 1.963 0.009
0.005 0.006 0.004 0.010 0.227 0.211 0.222
37 11.214 0.370 0.232 1.976 1.980 1.974 1.978 1.976 0.004
0.005 0.007 0.005 0.005 0.230 0.233 0.238
38 11.179 0.356 0.227 1.974 1.978 1.973 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.234 0.225 0.229
39 11.182 0.305 0.270 1.975 1.979 1.971 1.978 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.235 0.235
40 11.191 0.370 0.221 1.974 1.978 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.231
41 11.196 0.370 0.221 1.976 1.978 1.974 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.187 0.378 0.214 1.974 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.223 0.230
43 11.180 0.354 0.228 1.974 1.977 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.234
44 11.208 0.404 0.202 1.977 1.980 1.975 1.979 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.227 0.228
45 11.183 0.361 0.224 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
46 11.187 0.354 0.228 1.975 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.231 0.233
47 11.192 0.389 0.209 1.973 1.980 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.007 0.218 0.223 0.238
48 11.200 0.324 0.263 1.977 1.974 1.972 1.982 1.975 0.006
0.005 0.007 0.005 0.004 0.241 0.236 0.229
61 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.170 0.329 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.233
64 11.173 0.332 0.236 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.155 0.319 0.241 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.223 0.232
67 11.174 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.229
68 11.178 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.179 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.176 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.228
72 11.172 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.947 0.464 0.037 0.182 0.255 0.173 0.107 0.060 0.112
0.131 0.097 0.054 0.130 0.146
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1461 MB
siesta: ==============================
Begin CG move = 70
==============================
outcoor: Atomic coordinates (fractional):
0.48173744 0.42153816 0.37751426 1 1 O
0.48245596 0.92170391 0.37406357 1 2 O
0.98693159 0.16472674 0.37617806 1 3 O
1.00279516 0.65445414 0.37704356 1 4 O
0.65085408 0.16861167 0.37601261 1 5 O
0.64147795 0.67928006 0.38120578 1 6 O
0.81854719 0.42252565 0.38035098 1 7 O
0.81896425 0.92006764 0.37605052 1 8 O
0.15002443 0.44526319 0.37444214 1 9 O
0.15220351 0.91422696 0.37863185 1 10 O
0.31402383 0.17113543 0.37536560 1 11 O
0.31762862 0.66825105 0.38610142 1 12 O
0.65043008 0.33768733 0.36910609 2 13 Zn
0.65140038 0.83894183 0.36674822 2 14 Zn
0.97672581 0.32754057 0.37209956 2 15 Zn
0.98548382 0.83669702 0.36757837 2 16 Zn
0.31973269 0.33737177 0.36568749 2 17 Zn
0.31782017 0.83089481 0.36918822 2 18 Zn
0.48292113 0.08901995 0.36570414 2 19 Zn
0.48339015 0.58860745 0.36883307 2 20 Zn
0.15204862 0.07794857 0.36734992 2 21 Zn
0.00207980 0.51754755 0.34467675 2 22 Zn
0.81698007 0.08635621 0.36574304 2 23 Zn
0.80216283 0.59084218 0.37623402 2 24 Zn
0.65048459 0.33293005 0.32426613 1 25 O
0.65464864 0.82932665 0.32317123 1 26 O
0.98734818 0.34486808 0.32544483 1 27 O
0.98214277 0.84147278 0.32463335 1 28 O
0.31858055 0.33067478 0.32313586 1 29 O
0.31683320 0.82862344 0.32519752 1 30 O
0.48522366 0.08158047 0.32213235 1 31 O
0.48085652 0.58406615 0.32435851 1 32 O
0.15023251 0.08285926 0.32291398 1 33 O
0.14113795 0.58667825 0.31788257 1 34 O
0.81790705 0.09044399 0.32243189 1 35 O
0.82632635 0.58212335 0.32542436 1 36 O
0.81167430 0.41307137 0.30903525 2 37 Zn
0.81583656 0.92174506 0.30972073 2 38 Zn
0.16202590 0.41285020 0.30734351 2 39 Zn
0.15401537 0.91435045 0.30969860 2 40 Zn
0.48561094 0.41505994 0.30972711 2 41 Zn
0.48417874 0.91184954 0.31063875 2 42 Zn
0.64961330 0.17028723 0.30894652 2 43 Zn
0.65150665 0.66207578 0.30955061 2 44 Zn
0.31719715 0.16228388 0.30903649 2 45 Zn
0.31642974 0.66538122 0.30918493 2 46 Zn
0.98657212 0.17087182 0.30955684 2 47 Zn
0.97598338 0.68696554 0.30700438 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16758162 0.59571740 0.38376684 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 71
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.7338 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.4453 -117981.4749 -117981.5588 0.0368 -5.1156
Dipole moment in unit cell = -0.0000 0.0000 -8.7932 D
Electric field for dipole correction = 0.000000 -0.000000 0.002430 Ry/Bohr/e
siesta: 2 -117981.5984 -117981.4190 -117981.5039 0.2639 -4.9695
Dipole moment in unit cell = -0.0000 0.0000 -7.8329 D
Electric field for dipole correction = 0.000000 -0.000000 0.002165 Ry/Bohr/e
siesta: 3 -117981.4462 -117981.4702 -117981.5461 0.0327 -5.1074
Dipole moment in unit cell = -0.0000 0.0000 -7.8228 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 4 -117981.4459 -117981.4703 -117981.5527 0.0327 -5.1084
Dipole moment in unit cell = -0.0000 0.0000 -7.6555 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 5 -117981.4447 -117981.4612 -117981.5439 0.0200 -5.1294
Dipole moment in unit cell = -0.0000 0.0000 -7.6615 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 6 -117981.4446 -117981.4604 -117981.5462 0.0191 -5.1288
Dipole moment in unit cell = -0.0000 0.0000 -7.7366 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 7 -117981.4450 -117981.4488 -117981.5345 0.0076 -5.1202
Dipole moment in unit cell = -0.0000 0.0000 -7.7307 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 8 -117981.4447 -117981.4478 -117981.5318 0.0061 -5.1207
Dipole moment in unit cell = -0.0000 0.0000 -7.7507 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 9 -117981.4445 -117981.4453 -117981.5294 0.0044 -5.1173
Dipole moment in unit cell = -0.0000 0.0000 -7.7574 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 10 -117981.4440 -117981.4440 -117981.5278 0.0044 -5.1160
Dipole moment in unit cell = -0.0000 0.0000 -7.7568 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 11 -117981.4440 -117981.4438 -117981.5278 0.0027 -5.1157
Dipole moment in unit cell = -0.0000 0.0000 -7.7579 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 12 -117981.4437 -117981.4430 -117981.5270 0.0018 -5.1147
Dipole moment in unit cell = -0.0000 0.0000 -7.7563 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 13 -117981.4437 -117981.4430 -117981.5270 0.0013 -5.1149
Dipole moment in unit cell = -0.0000 0.0000 -7.7450 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 14 -117981.4438 -117981.4432 -117981.5273 0.0012 -5.1168
Dipole moment in unit cell = -0.0000 0.0000 -7.7450 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 15 -117981.4438 -117981.4431 -117981.5273 0.0006 -5.1168
Dipole moment in unit cell = -0.0000 0.0000 -7.7471 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 16 -117981.4438 -117981.4432 -117981.5273 0.0006 -5.1166
Dipole moment in unit cell = -0.0000 0.0000 -7.7466 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 17 -117981.4437 -117981.4433 -117981.5274 0.0005 -5.1166
Dipole moment in unit cell = -0.0000 0.0000 -7.7485 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: E_KS(eV) = -117981.4433
siesta: Atomic forces (eV/Ang):
1 0.063158 -0.077433 0.046604
2 0.079472 -0.026132 0.054441
3 0.005373 -0.514356 0.156355
4 -0.046240 0.335037 0.068862
5 0.017372 0.117372 0.028343
6 -0.040412 -0.112329 0.011336
7 0.133899 -0.007997 -0.185122
8 0.017207 -0.137925 0.044987
9 -0.078402 -0.361361 0.125674
10 -0.078690 -0.094058 0.027846
11 0.060171 0.099273 0.038368
12 0.545699 0.392684 -0.128562
13 -0.009548 0.100127 -0.016032
14 -0.046273 -0.022819 -0.046340
15 0.166087 0.251703 0.207187
16 -0.035052 -0.073528 -0.018637
17 -0.314664 0.200206 0.055711
18 -0.001721 -0.050370 -0.033354
19 0.027768 -0.116908 -0.024097
20 0.148153 -0.092444 -0.063843
21 -0.005018 0.136747 -0.044135
22 0.233827 0.011582 -0.091547
23 0.070258 0.055166 0.024953
24 -0.085452 0.012441 0.133968
25 -0.048687 0.200777 0.113146
26 -0.053003 -0.038300 -0.000001
27 -0.021946 0.030504 -0.063149
28 0.169757 -0.057099 -0.050275
29 0.132030 -0.081627 -0.038300
30 -0.041652 -0.032931 -0.057612
31 0.056482 0.034032 -0.010095
32 0.255695 -0.017342 0.037174
33 -0.051195 -0.038958 0.036108
34 -0.203150 -0.138722 0.269593
35 0.036762 -0.164825 -0.059796
36 -0.001805 0.072155 -0.123654
37 -0.031144 -0.010984 0.024803
38 0.015441 0.102521 -0.076946
39 -0.165982 -0.087603 0.256097
40 -0.073914 0.014065 0.030284
41 -0.106470 0.058312 0.061640
42 -0.009162 0.055015 -0.014582
43 -0.010133 -0.040609 -0.052167
44 -0.047668 0.057681 0.008462
45 0.088296 0.153436 -0.027431
46 0.214589 0.026866 -0.089952
47 -0.054121 0.224342 -0.010265
48 -0.129825 -0.147274 -0.109832
49 -0.012285 0.029766 0.321565
50 0.051199 -0.025492 0.350428
51 -0.017331 -0.120770 -0.612745
52 -0.010491 -0.076686 0.429318
53 0.014253 0.035817 0.422258
54 -0.035620 -0.074210 0.539016
55 0.012976 0.108640 0.418883
56 0.102640 -0.138095 0.794462
57 0.025502 0.187139 0.626281
58 -0.199787 0.165421 -0.156543
59 -0.045670 0.057026 0.456664
60 0.028088 0.005006 0.462231
61 -0.040155 0.044014 0.118704
62 -0.052630 0.051458 -0.019733
63 0.013680 -0.017478 0.154236
64 -0.048541 0.082045 0.056972
65 0.036234 0.046983 0.102652
66 0.084942 0.099863 0.217349
67 0.076290 -0.138018 -0.152032
68 0.089329 -0.036949 -0.057716
69 0.001271 -0.110836 -0.137317
70 -0.016299 0.095671 -0.207670
71 -0.059680 -0.118395 -0.140336
72 -0.059902 0.036578 0.013619
73 0.011984 0.006719 -0.045594
74 0.014575 -0.004069 -0.006072
75 0.003367 0.009297 -0.064329
76 0.011661 0.001846 -0.036836
77 -0.010699 0.000967 -0.040035
78 -0.025266 -0.004485 -0.004223
79 -0.003847 0.016034 0.009191
80 -0.012837 -0.000869 -0.019652
81 -0.002358 0.021955 0.029409
82 0.002369 -0.003897 0.011929
83 0.011520 0.017550 0.013356
84 0.013487 -0.014916 0.005441
85 -0.000275 0.023581 0.094459
86 0.001005 0.044873 0.075848
87 0.007197 0.031483 0.109662
88 0.007322 0.046316 0.108491
89 -0.009268 0.023599 0.110065
90 -0.011484 0.040856 0.097381
91 0.008761 -0.019886 -0.109711
92 0.009429 -0.017958 -0.106329
93 -0.007461 -0.020326 -0.115913
94 -0.004006 -0.015626 -0.103853
95 -0.002566 -0.016508 -0.106631
96 -0.006297 -0.007073 -0.089505
97 -0.002280 0.024418 0.152255
98 -0.001682 0.018007 0.156099
99 0.000108 0.026565 0.157277
100 0.000107 0.020532 0.159745
101 0.002471 0.024107 0.152114
102 0.002905 0.019266 0.156559
103 0.003804 -0.016442 0.017703
104 0.003370 -0.018451 0.013922
105 -0.001176 -0.017275 0.012423
106 -0.000036 -0.018886 0.008164
107 -0.002171 -0.015166 0.018006
108 -0.002198 -0.016738 0.013661
109 0.000085 -0.172325 -0.166700
110 0.000429 -0.168939 -0.169744
111 0.001929 -0.171354 -0.168814
112 0.001296 -0.167289 -0.171339
113 -0.002927 -0.170126 -0.169320
114 -0.002571 -0.168528 -0.171556
115 -0.000664 0.067922 -0.204918
116 -0.000753 0.072194 -0.203569
117 -0.001958 0.067298 -0.201828
118 -0.002277 0.069979 -0.203255
119 0.002363 0.065115 -0.203649
120 0.001249 0.071800 -0.201168
121 -0.000173 0.067644 -0.342513
122 -0.000268 0.066053 -0.339552
123 0.000658 0.068555 -0.336480
124 0.000777 0.067018 -0.335929
125 -0.000598 0.067181 -0.349878
126 -0.000286 0.064597 -0.350557
127 -0.000023 -0.030024 -0.205222
128 -0.000034 -0.030626 -0.207497
129 0.000125 -0.030798 -0.210150
130 0.000053 -0.030956 -0.209752
131 -0.000095 -0.028795 -0.196885
132 -0.000090 -0.028932 -0.195903
133 -0.807711 -0.590051 -0.240469
----------------------------------------
Tot -0.117746 -0.397374 -0.495408
----------------------------------------
Max 0.807711
Res 0.148312 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.807711 constrained
Stress-tensor-Voigt (kbar): -19.42 -19.42 -8.45 0.19 -0.08 -0.05
(Free)E + p*V (eV/cell) -117929.3748
Target enthalpy (eV/cell) -117981.5274
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.759 1.848 -0.028 1.639 1.894 1.674 -0.077 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.744 1.844 -0.026 1.644 1.883 1.659 -0.078 -0.133 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.772 1.841 -0.028 1.658 1.932 1.632 -0.070 -0.141 -0.082
0.007 0.006 0.003 0.006 0.007
4 6.781 1.816 -0.024 1.736 1.792 1.724 -0.097 -0.096 -0.097
0.007 0.005 0.003 0.005 0.006
5 6.736 1.849 -0.026 1.648 1.900 1.623 -0.076 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.771 1.851 -0.031 1.638 1.910 1.664 -0.077 -0.139 -0.074
0.006 0.006 0.004 0.006 0.007
7 6.777 1.847 -0.031 1.643 1.921 1.669 -0.075 -0.144 -0.083
0.007 0.007 0.003 0.006 0.007
8 6.747 1.849 -0.028 1.654 1.894 1.638 -0.079 -0.136 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.776 1.817 -0.023 1.740 1.787 1.716 -0.102 -0.093 -0.092
0.004 0.006 0.003 0.004 0.009
10 6.763 1.850 -0.029 1.678 1.900 1.631 -0.080 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
11 6.737 1.850 -0.027 1.654 1.894 1.625 -0.075 -0.136 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.800 1.813 -0.018 1.718 1.774 1.750 -0.082 -0.087 -0.097
0.008 0.005 0.005 0.005 0.006
25 6.800 1.862 -0.042 1.746 1.756 1.746 -0.098 -0.108 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.793 1.860 -0.040 1.739 1.756 1.751 -0.098 -0.107 -0.099
0.006 0.007 0.005 0.008 0.007
27 6.798 1.883 -0.053 1.730 1.763 1.764 -0.109 -0.112 -0.105
0.008 0.007 0.007 0.007 0.006
28 6.809 1.862 -0.044 1.757 1.748 1.758 -0.097 -0.107 -0.103
0.007 0.007 0.006 0.008 0.006
29 6.813 1.860 -0.044 1.760 1.756 1.756 -0.103 -0.108 -0.099
0.007 0.008 0.006 0.008 0.007
30 6.785 1.859 -0.039 1.749 1.735 1.746 -0.098 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.800 1.860 -0.041 1.752 1.752 1.751 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.007 0.007
32 6.782 1.859 -0.038 1.746 1.746 1.733 -0.098 -0.103 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.793 1.860 -0.040 1.748 1.759 1.736 -0.098 -0.108 -0.096
0.006 0.008 0.005 0.007 0.006
34 6.814 1.867 -0.049 1.738 1.834 1.719 -0.105 -0.119 -0.103
0.007 0.006 0.005 0.006 0.008
35 6.806 1.860 -0.042 1.755 1.761 1.748 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.791 1.884 -0.052 1.751 1.773 1.720 -0.104 -0.111 -0.103
0.007 0.006 0.007 0.006 0.007
49 6.822 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.041 1.768 1.751 1.763 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.839 1.856 -0.046 1.783 1.757 1.772 -0.110 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.769 1.748 1.763 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.811 1.855 -0.040 1.763 1.751 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.814 1.856 -0.041 1.757 1.758 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.753 1.759 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.757 1.754 1.761 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.829 1.857 -0.045 1.765 1.760 1.773 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.815 1.855 -0.041 1.755 1.763 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.339 0.236 1.962 1.978 1.967 1.978 1.955 0.010
0.008 0.009 0.007 0.010 0.228 0.227 0.227
14 11.130 0.311 0.254 1.959 1.972 1.963 1.973 1.951 0.010
0.009 0.011 0.009 0.010 0.229 0.237 0.232
15 11.190 0.372 0.245 1.965 1.976 1.971 1.986 1.960 0.010
0.006 0.008 0.004 0.007 0.246 0.224 0.210
16 11.134 0.330 0.242 1.958 1.980 1.968 1.974 1.967 0.009
0.007 0.010 0.008 0.010 0.211 0.229 0.233
17 11.134 0.330 0.240 1.964 1.974 1.967 1.979 1.963 0.009
0.008 0.010 0.007 0.009 0.229 0.229 0.216
18 11.119 0.311 0.251 1.955 1.977 1.966 1.976 1.966 0.009
0.008 0.010 0.009 0.010 0.212 0.231 0.229
19 11.126 0.314 0.253 1.950 1.974 1.960 1.972 1.954 0.011
0.009 0.012 0.010 0.011 0.232 0.234 0.230
20 11.141 0.325 0.245 1.972 1.975 1.972 1.977 1.959 0.008
0.008 0.009 0.007 0.009 0.227 0.234 0.215
21 11.129 0.322 0.247 1.941 1.974 1.964 1.978 1.965 0.010
0.009 0.011 0.008 0.011 0.232 0.233 0.224
22 11.134 0.020 0.449 1.978 1.977 1.983 1.975 1.978 0.005
0.005 0.003 0.005 0.006 0.253 0.241 0.255
23 11.128 0.309 0.254 1.950 1.974 1.964 1.972 1.959 0.010
0.009 0.011 0.009 0.011 0.232 0.235 0.229
24 11.191 0.389 0.242 1.966 1.986 1.969 1.982 1.963 0.009
0.005 0.006 0.004 0.009 0.228 0.212 0.223
37 11.212 0.370 0.231 1.976 1.980 1.974 1.978 1.976 0.004
0.005 0.007 0.005 0.005 0.230 0.233 0.238
38 11.179 0.355 0.227 1.974 1.978 1.973 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.235 0.225 0.229
39 11.182 0.305 0.270 1.975 1.979 1.970 1.978 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.235 0.235
40 11.191 0.370 0.221 1.974 1.978 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.226 0.231
41 11.195 0.370 0.221 1.976 1.978 1.974 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.188 0.379 0.213 1.974 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.222 0.230
43 11.180 0.355 0.227 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.234
44 11.209 0.404 0.202 1.977 1.980 1.975 1.979 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.227 0.228
45 11.183 0.361 0.224 1.973 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
46 11.187 0.355 0.227 1.974 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.231 0.233
47 11.191 0.387 0.210 1.973 1.980 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.007 0.218 0.223 0.238
48 11.200 0.322 0.265 1.977 1.974 1.972 1.982 1.975 0.006
0.005 0.007 0.005 0.004 0.241 0.237 0.230
61 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.171 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
64 11.173 0.332 0.236 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.154 0.319 0.241 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.223 0.231
67 11.173 0.337 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.229
68 11.178 0.347 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.173 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.179 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
72 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.953 0.467 0.036 0.182 0.255 0.173 0.108 0.060 0.114
0.131 0.097 0.055 0.129 0.145
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 23. Mean atomic displacement = 0.0270
* Maximum dynamic memory allocated = 1464 MB
siesta: ==============================
Begin CG move = 71
==============================
outcoor: Atomic coordinates (fractional):
0.48280765 0.42173654 0.37764241 1 1 O
0.48396253 0.92206056 0.37427411 1 2 O
0.98737425 0.15968535 0.37671466 1 3 O
1.00067250 0.65544137 0.37686884 1 4 O
0.65098174 0.16942835 0.37607326 1 5 O
0.64096124 0.67829193 0.38135192 1 6 O
0.82032333 0.42215721 0.38001117 1 7 O
0.81873537 0.91947869 0.37629654 1 8 O
0.14947489 0.44351978 0.37467703 1 9 O
0.15237368 0.91321604 0.37861083 1 10 O
0.31464501 0.17108824 0.37536699 1 11 O
0.31908609 0.67010676 0.38562255 1 12 O
0.65058250 0.33846144 0.36893622 2 13 Zn
0.65124024 0.83874281 0.36652074 2 14 Zn
0.97813030 0.32646672 0.37289143 2 15 Zn
0.98545882 0.83663354 0.36758836 2 16 Zn
0.31827256 0.33868331 0.36580180 2 17 Zn
0.31850241 0.83064753 0.36900916 2 18 Zn
0.48351788 0.08823112 0.36557425 2 19 Zn
0.48376479 0.58849332 0.36859467 2 20 Zn
0.15239301 0.07881889 0.36720398 2 21 Zn
-0.00140046 0.51369787 0.34435905 2 22 Zn
0.81712704 0.08656284 0.36568310 2 23 Zn
0.80088554 0.59241511 0.37707731 2 24 Zn
0.64977188 0.33451401 0.32455917 1 25 O
0.65419226 0.82933968 0.32314636 1 26 O
0.98791911 0.34566829 0.32527092 1 27 O
0.98309916 0.84170618 0.32461313 1 28 O
0.31946671 0.33058789 0.32333194 1 29 O
0.31676435 0.82841546 0.32507663 1 30 O
0.48566737 0.08179883 0.32197092 1 31 O
0.48130079 0.58451445 0.32425657 1 32 O
0.15024109 0.08295456 0.32297602 1 33 O
0.13922709 0.58521263 0.31893465 1 34 O
0.81754405 0.09026314 0.32246239 1 35 O
0.82562777 0.58301991 0.32527528 1 36 O
0.81090187 0.41269982 0.30901420 2 37 Zn
0.81577418 0.92263019 0.30966671 2 38 Zn
0.16225904 0.41446431 0.30767786 2 39 Zn
0.15400317 0.91455752 0.30974974 2 40 Zn
0.48465862 0.41554327 0.30965592 2 41 Zn
0.48399150 0.91206349 0.31057108 2 42 Zn
0.64921410 0.17138334 0.30889926 2 43 Zn
0.65071986 0.66246866 0.30961357 2 44 Zn
0.31784458 0.16359795 0.30917818 2 45 Zn
0.31733462 0.66484156 0.30896192 2 46 Zn
0.98648172 0.17216369 0.30949604 2 47 Zn
0.97718289 0.68654926 0.30720308 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16219398 0.59321928 0.38339270 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 72
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3748 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.5283 -117981.3819 -117981.4661 0.1361 -5.1249
Dipole moment in unit cell = -0.0000 0.0000 -12.9287 D
Electric field for dipole correction = 0.000000 -0.000000 0.003574 Ry/Bohr/e
siesta: 2 -117987.6451 -117980.6985 -117980.7837 1.7249 -3.4342
Dipole moment in unit cell = -0.0000 0.0000 -7.7710 D
Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e
siesta: 3 -117981.5082 -117981.3810 -117981.4057 0.1188 -5.0777
Dipole moment in unit cell = -0.0000 0.0000 -7.6636 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 4 -117981.4948 -117981.3828 -117981.4695 0.0754 -5.0988
Dipole moment in unit cell = -0.0000 0.0000 -7.7416 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 5 -117981.4990 -117981.3836 -117981.4678 0.0858 -5.0861
Dipole moment in unit cell = -0.0000 0.0000 -7.6867 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 6 -117981.4836 -117981.3908 -117981.4762 0.0629 -5.1014
Dipole moment in unit cell = -0.0000 0.0000 -7.7606 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 7 -117981.4806 -117981.3985 -117981.4825 0.0483 -5.0979
Dipole moment in unit cell = -0.0000 0.0000 -7.8497 D
Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e
siesta: 8 -117981.4783 -117981.4017 -117981.4853 0.0438 -5.0909
Dipole moment in unit cell = -0.0000 0.0000 -8.0304 D
Electric field for dipole correction = 0.000000 -0.000000 0.002220 Ry/Bohr/e
siesta: 9 -117981.4831 -117981.4148 -117981.4967 0.0417 -5.0810
Dipole moment in unit cell = -0.0000 0.0000 -7.8938 D
Electric field for dipole correction = 0.000000 -0.000000 0.002182 Ry/Bohr/e
siesta: 10 -117981.4786 -117981.4250 -117981.5044 0.0389 -5.1008
Dipole moment in unit cell = -0.0000 0.0000 -7.8140 D
Electric field for dipole correction = 0.000000 -0.000000 0.002160 Ry/Bohr/e
siesta: 11 -117981.4755 -117981.4291 -117981.5094 0.0236 -5.1110
Dipole moment in unit cell = -0.0000 0.0000 -7.8034 D
Electric field for dipole correction = 0.000000 -0.000000 0.002157 Ry/Bohr/e
siesta: 12 -117981.4743 -117981.4312 -117981.5135 0.0130 -5.1125
Dipole moment in unit cell = -0.0000 0.0000 -7.7728 D
Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e
siesta: 13 -117981.4718 -117981.4360 -117981.5187 0.0109 -5.1163
Dipole moment in unit cell = -0.0000 0.0000 -7.7555 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 14 -117981.4712 -117981.4387 -117981.5219 0.0101 -5.1181
Dipole moment in unit cell = -0.0000 0.0000 -7.7151 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 15 -117981.4696 -117981.4437 -117981.5269 0.0102 -5.1206
Dipole moment in unit cell = -0.0000 0.0000 -7.6984 D
Electric field for dipole correction = 0.000000 -0.000000 0.002128 Ry/Bohr/e
siesta: 16 -117981.4694 -117981.4477 -117981.5312 0.0112 -5.1210
Dipole moment in unit cell = -0.0000 0.0000 -7.7035 D
Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e
siesta: 17 -117981.4691 -117981.4500 -117981.5333 0.0076 -5.1186
Dipole moment in unit cell = -0.0000 0.0000 -7.7405 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: 18 -117981.4689 -117981.4530 -117981.5362 0.0039 -5.1117
Dipole moment in unit cell = -0.0000 0.0000 -7.7276 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 19 -117981.4687 -117981.4545 -117981.5370 0.0033 -5.1125
Dipole moment in unit cell = -0.0000 0.0000 -7.7255 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 20 -117981.4684 -117981.4561 -117981.5388 0.0034 -5.1117
Dipole moment in unit cell = -0.0000 0.0000 -7.7298 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 21 -117981.4685 -117981.4581 -117981.5410 0.0053 -5.1113
Dipole moment in unit cell = -0.0000 0.0000 -7.7232 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 22 -117981.4683 -117981.4599 -117981.5426 0.0028 -5.1122
Dipole moment in unit cell = -0.0000 0.0000 -7.7226 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 23 -117981.4683 -117981.4605 -117981.5434 0.0026 -5.1123
Dipole moment in unit cell = -0.0000 0.0000 -7.7211 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 24 -117981.4683 -117981.4606 -117981.5435 0.0021 -5.1125
Dipole moment in unit cell = -0.0000 0.0000 -7.7208 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 25 -117981.4682 -117981.4609 -117981.5439 0.0017 -5.1128
Dipole moment in unit cell = -0.0000 0.0000 -7.7267 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 26 -117981.4682 -117981.4616 -117981.5446 0.0011 -5.1126
Dipole moment in unit cell = -0.0000 0.0000 -7.7271 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 27 -117981.4681 -117981.4620 -117981.5449 0.0010 -5.1126
Dipole moment in unit cell = -0.0000 0.0000 -7.7266 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 28 -117981.4681 -117981.4645 -117981.5474 0.0008 -5.1125
Dipole moment in unit cell = -0.0000 0.0000 -7.7278 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 29 -117981.4681 -117981.4648 -117981.5478 0.0007 -5.1125
Dipole moment in unit cell = -0.0000 0.0000 -7.7282 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 30 -117981.4682 -117981.4652 -117981.5482 0.0007 -5.1127
Dipole moment in unit cell = -0.0000 0.0000 -7.7273 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 31 -117981.4681 -117981.4653 -117981.5482 0.0007 -5.1130
Dipole moment in unit cell = -0.0000 0.0000 -7.7265 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 32 -117981.4681 -117981.4657 -117981.5487 0.0006 -5.1132
Dipole moment in unit cell = -0.0000 0.0000 -7.7273 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 33 -117981.4681 -117981.4665 -117981.5495 0.0003 -5.1132
Dipole moment in unit cell = -0.0000 0.0000 -7.7272 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: E_KS(eV) = -117981.4667
siesta: Atomic forces (eV/Ang):
1 -0.141413 -0.102027 0.025122
2 -0.136768 -0.145963 0.024116
3 -0.173366 0.584114 0.163432
4 -0.191954 0.129309 0.078642
5 0.031096 0.043234 -0.027289
6 -0.241437 0.271956 0.038974
7 0.053320 0.250344 -0.164149
8 0.003102 -0.093874 -0.049787
9 -0.180911 -0.586173 0.138332
10 -0.014917 0.137295 -0.044457
11 0.098207 0.199699 -0.008704
12 -1.040547 -0.741312 -0.171187
13 0.016256 -0.057513 -0.004159
14 0.055917 -0.119061 -0.053665
15 0.266294 -0.425613 0.329325
16 -0.066252 0.028499 -0.046247
17 0.074011 -0.142017 0.105003
18 -0.018033 0.097660 -0.054371
19 -0.004612 0.169993 0.049949
20 -0.055480 -0.096544 -0.116916
21 0.219525 -0.374525 -0.018598
22 -0.373911 0.307008 0.250272
23 -0.136771 -0.120670 0.071302
24 0.237255 -0.247337 0.098913
25 -0.029412 0.071970 -0.017695
26 0.006668 0.042863 -0.008992
27 -0.105036 -0.200665 -0.018966
28 -0.007764 -0.040903 -0.050576
29 -0.048005 0.054906 -0.058626
30 -0.010826 -0.051533 -0.088800
31 0.030642 0.027053 0.044917
32 0.161840 -0.081808 0.070978
33 -0.035497 0.071289 -0.025921
34 0.312672 0.219709 0.135073
35 0.072538 0.012577 -0.093072
36 0.006465 0.011596 -0.160220
37 -0.091521 0.134125 -0.019438
38 0.054468 -0.152557 -0.030708
39 0.006568 -0.365562 -0.110091
40 -0.035792 0.045195 -0.020424
41 0.055652 0.104769 0.063994
42 0.004248 0.017173 -0.024074
43 0.078186 -0.152049 0.005961
44 0.151339 -0.015344 -0.077928
45 -0.063229 -0.128253 -0.094625
46 -0.146407 -0.033649 0.057508
47 -0.050633 -0.081761 0.039450
48 -0.225737 -0.118640 -0.207897
49 -0.020243 0.008920 0.327032
50 0.048642 -0.016723 0.344272
51 0.011953 -0.098100 -0.417906
52 -0.006314 -0.078109 0.431527
53 0.009333 0.039061 0.421087
54 -0.036775 -0.079380 0.519445
55 0.017996 0.130875 0.431051
56 0.081025 -0.132034 0.779073
57 0.016082 0.194468 0.634422
58 -0.154503 0.158827 -0.069021
59 -0.040225 0.069313 0.483328
60 -0.000208 -0.021852 0.490302
61 -0.037064 0.038869 0.111594
62 -0.055700 0.063579 0.003457
63 -0.002331 -0.018952 0.156262
64 -0.009454 0.079602 0.036532
65 0.049273 0.042845 0.111476
66 0.053082 0.082039 0.169471
67 0.056076 -0.148059 -0.155455
68 0.081827 -0.001697 -0.062992
69 0.010677 -0.100331 -0.135947
70 -0.012805 0.089855 -0.196252
71 -0.053841 -0.112853 -0.162015
72 -0.057902 0.024499 0.013366
73 0.011269 0.008153 -0.040537
74 0.015070 -0.005042 -0.005907
75 0.005398 0.008938 -0.062705
76 0.006267 0.002841 -0.028907
77 -0.012170 0.001101 -0.040313
78 -0.020169 -0.001242 -0.001516
79 -0.002342 0.018355 0.008157
80 -0.012146 -0.006753 -0.011528
81 -0.002467 0.021749 0.031018
82 0.001770 -0.003605 0.011891
83 0.009869 0.018052 0.017279
84 0.013041 -0.013157 0.004302
85 0.000938 0.023759 0.092569
86 -0.000054 0.045166 0.076065
87 0.006857 0.032082 0.111017
88 0.006017 0.045382 0.100245
89 -0.009994 0.023312 0.107516
90 -0.009109 0.042285 0.098700
91 0.009362 -0.021146 -0.109288
92 0.007075 -0.016523 -0.106789
93 -0.006618 -0.019711 -0.116489
94 -0.004240 -0.016936 -0.104956
95 -0.003951 -0.018680 -0.108689
96 -0.003603 -0.006033 -0.090672
97 -0.002104 0.024196 0.152076
98 -0.001394 0.018267 0.156965
99 -0.000131 0.026483 0.157412
100 0.000308 0.020416 0.159814
101 0.002650 0.024174 0.152591
102 0.002466 0.019000 0.157083
103 0.003648 -0.016526 0.017852
104 0.003377 -0.018344 0.014018
105 -0.000963 -0.016892 0.012755
106 -0.000416 -0.019118 0.008749
107 -0.002178 -0.014939 0.017922
108 -0.001804 -0.017091 0.014330
109 -0.000120 -0.172049 -0.166719
110 0.000474 -0.168965 -0.170269
111 0.001951 -0.171003 -0.168780
112 0.001034 -0.167396 -0.171555
113 -0.002839 -0.170017 -0.169572
114 -0.002402 -0.168480 -0.171595
115 -0.000579 0.067924 -0.204922
116 -0.000899 0.072103 -0.203543
117 -0.001905 0.067276 -0.201983
118 -0.002130 0.070006 -0.203240
119 0.002179 0.064965 -0.203509
120 0.001183 0.071813 -0.201619
121 -0.000138 0.067697 -0.342375
122 -0.000277 0.066025 -0.339367
123 0.000638 0.068593 -0.336372
124 0.000723 0.067002 -0.335754
125 -0.000604 0.067208 -0.349785
126 -0.000229 0.064610 -0.350381
127 -0.000020 -0.030037 -0.205395
128 -0.000020 -0.030661 -0.207655
129 0.000125 -0.030818 -0.210327
130 0.000038 -0.030999 -0.209897
131 -0.000094 -0.028818 -0.197064
132 -0.000081 -0.028967 -0.196062
133 1.164277 0.734813 -0.081430
----------------------------------------
Tot -0.511547 -0.884559 -0.559343
----------------------------------------
Max 1.164277
Res 0.172072 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.164277 constrained
Stress-tensor-Voigt (kbar): -19.06 -18.94 -8.47 0.78 -0.31 0.05
(Free)E + p*V (eV/cell) -117930.2949
Target enthalpy (eV/cell) -117981.5497
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.848 -0.028 1.634 1.896 1.675 -0.076 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.744 1.845 -0.026 1.642 1.884 1.658 -0.077 -0.133 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.771 1.843 -0.029 1.660 1.933 1.627 -0.073 -0.141 -0.078
0.007 0.006 0.003 0.006 0.007
4 6.788 1.817 -0.025 1.735 1.796 1.730 -0.097 -0.096 -0.099
0.008 0.005 0.003 0.005 0.006
5 6.732 1.850 -0.026 1.643 1.897 1.624 -0.076 -0.135 -0.074
0.007 0.006 0.004 0.006 0.006
6 6.774 1.850 -0.031 1.642 1.909 1.662 -0.078 -0.138 -0.072
0.007 0.006 0.004 0.006 0.007
7 6.778 1.847 -0.031 1.646 1.920 1.670 -0.077 -0.144 -0.083
0.007 0.006 0.003 0.006 0.007
8 6.741 1.850 -0.027 1.654 1.890 1.633 -0.079 -0.135 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.791 1.818 -0.026 1.751 1.794 1.720 -0.106 -0.095 -0.093
0.004 0.006 0.003 0.005 0.009
10 6.755 1.851 -0.029 1.680 1.891 1.626 -0.081 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.734 1.850 -0.026 1.652 1.893 1.624 -0.075 -0.135 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.758 1.805 -0.011 1.695 1.786 1.704 -0.074 -0.091 -0.083
0.008 0.005 0.005 0.005 0.005
25 6.801 1.862 -0.043 1.750 1.754 1.746 -0.099 -0.108 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.795 1.860 -0.041 1.740 1.756 1.753 -0.098 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.804 1.884 -0.055 1.730 1.771 1.766 -0.109 -0.113 -0.106
0.009 0.007 0.007 0.007 0.006
28 6.808 1.862 -0.044 1.758 1.747 1.757 -0.097 -0.107 -0.103
0.007 0.007 0.006 0.008 0.006
29 6.815 1.860 -0.044 1.759 1.758 1.759 -0.103 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.785 1.859 -0.039 1.749 1.736 1.746 -0.098 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.801 1.860 -0.042 1.751 1.754 1.752 -0.100 -0.109 -0.100
0.007 0.008 0.005 0.007 0.007
32 6.787 1.859 -0.039 1.750 1.750 1.733 -0.099 -0.104 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.791 1.860 -0.040 1.747 1.756 1.738 -0.098 -0.108 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.815 1.870 -0.050 1.738 1.829 1.724 -0.104 -0.118 -0.105
0.007 0.006 0.005 0.006 0.008
35 6.805 1.860 -0.042 1.752 1.761 1.751 -0.100 -0.109 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.790 1.883 -0.052 1.747 1.778 1.719 -0.104 -0.112 -0.102
0.007 0.006 0.007 0.006 0.007
49 6.823 1.856 -0.043 1.771 1.750 1.768 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.769 1.751 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.836 1.856 -0.045 1.780 1.757 1.771 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.769 1.748 1.762 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.767 1.752 1.765 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.811 1.855 -0.040 1.763 1.751 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.758 1.758 1.763 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.757 1.754 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.758 1.753 1.762 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.828 1.857 -0.045 1.765 1.760 1.772 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.759 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.816 1.855 -0.041 1.758 1.760 1.763 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.140 0.335 0.237 1.963 1.978 1.967 1.978 1.954 0.010
0.008 0.009 0.007 0.010 0.228 0.228 0.227
14 11.132 0.310 0.254 1.959 1.972 1.963 1.973 1.952 0.010
0.009 0.011 0.010 0.010 0.229 0.238 0.233
15 11.196 0.385 0.239 1.967 1.977 1.972 1.987 1.962 0.010
0.006 0.007 0.004 0.008 0.246 0.219 0.209
16 11.130 0.325 0.244 1.958 1.980 1.967 1.974 1.966 0.009
0.007 0.010 0.008 0.010 0.210 0.229 0.233
17 11.134 0.331 0.238 1.966 1.975 1.967 1.979 1.963 0.009
0.008 0.009 0.006 0.009 0.228 0.228 0.216
18 11.120 0.310 0.252 1.955 1.976 1.965 1.975 1.964 0.010
0.008 0.010 0.009 0.010 0.216 0.232 0.228
19 11.126 0.315 0.252 1.950 1.973 1.960 1.973 1.953 0.011
0.010 0.012 0.010 0.012 0.232 0.234 0.230
20 11.142 0.321 0.248 1.972 1.974 1.972 1.977 1.958 0.008
0.008 0.010 0.007 0.009 0.227 0.235 0.218
21 11.129 0.319 0.249 1.941 1.974 1.963 1.976 1.964 0.010
0.009 0.011 0.009 0.011 0.233 0.234 0.226
22 11.122 0.003 0.456 1.978 1.977 1.984 1.976 1.978 0.005
0.005 0.003 0.005 0.006 0.252 0.239 0.256
23 11.129 0.308 0.254 1.951 1.974 1.964 1.971 1.959 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.229
24 11.186 0.390 0.242 1.965 1.986 1.968 1.982 1.963 0.009
0.005 0.006 0.004 0.010 0.226 0.210 0.221
37 11.215 0.369 0.234 1.977 1.980 1.974 1.977 1.976 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.238
38 11.179 0.358 0.225 1.974 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.234 0.225 0.228
39 11.185 0.307 0.270 1.975 1.980 1.971 1.978 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.236 0.235
40 11.189 0.367 0.222 1.974 1.978 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.231
41 11.193 0.365 0.223 1.976 1.978 1.974 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.187 0.377 0.214 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.007 0.232 0.223 0.230
43 11.184 0.360 0.225 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.224 0.234
44 11.204 0.396 0.206 1.977 1.979 1.975 1.979 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.227 0.228
45 11.183 0.362 0.223 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
46 11.191 0.362 0.223 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.233 0.231 0.231
47 11.194 0.392 0.207 1.973 1.980 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.007 0.218 0.224 0.238
48 11.199 0.326 0.261 1.977 1.975 1.973 1.982 1.975 0.006
0.005 0.007 0.005 0.004 0.241 0.235 0.229
61 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.170 0.329 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.233
63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
64 11.173 0.332 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.169 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.156 0.321 0.241 1.976 1.979 1.974 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.229 0.224 0.232
67 11.174 0.339 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.229
68 11.177 0.346 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.230 0.231
69 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.178 0.339 0.234 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
72 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.980 0.493 0.034 0.179 0.257 0.174 0.108 0.058 0.124
0.134 0.098 0.054 0.125 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1467 MB
siesta: ==============================
Begin CG move = 72
==============================
outcoor: Atomic coordinates (fractional):
0.48237495 0.42165633 0.37759059 1 1 O
0.48335340 0.92191636 0.37418899 1 2 O
0.98719528 0.16172364 0.37649771 1 3 O
1.00153072 0.65504222 0.37693948 1 4 O
0.65093012 0.16909816 0.37604874 1 5 O
0.64117015 0.67869144 0.38129283 1 6 O
0.81960522 0.42230617 0.38014856 1 7 O
0.81882791 0.91971681 0.37619707 1 8 O
0.14969708 0.44422466 0.37458206 1 9 O
0.15230488 0.91362477 0.37861933 1 10 O
0.31439386 0.17110732 0.37536643 1 11 O
0.31849682 0.66935647 0.38581616 1 12 O
0.65052087 0.33814846 0.36900490 2 13 Zn
0.65130499 0.83882328 0.36661272 2 14 Zn
0.97756245 0.32690089 0.37257127 2 15 Zn
0.98546892 0.83665921 0.36758432 2 16 Zn
0.31886291 0.33815304 0.36575558 2 17 Zn
0.31822657 0.83074751 0.36908155 2 18 Zn
0.48327661 0.08855005 0.36562677 2 19 Zn
0.48361331 0.58853946 0.36869106 2 20 Zn
0.15225377 0.07846701 0.36726298 2 21 Zn
0.00000665 0.51525434 0.34448750 2 22 Zn
0.81706762 0.08647929 0.36570733 2 23 Zn
0.80140196 0.59177916 0.37673636 2 24 Zn
0.65006004 0.33387359 0.32444069 1 25 O
0.65437678 0.82933441 0.32315642 1 26 O
0.98768828 0.34534476 0.32534123 1 27 O
0.98271248 0.84161182 0.32462130 1 28 O
0.31910843 0.33062302 0.32325266 1 29 O
0.31679219 0.82849955 0.32512551 1 30 O
0.48548797 0.08171054 0.32203619 1 31 O
0.48112116 0.58433320 0.32429778 1 32 O
0.15023762 0.08291603 0.32295094 1 33 O
0.13999967 0.58580520 0.31850928 1 34 O
0.81769082 0.09033626 0.32245006 1 35 O
0.82591021 0.58265742 0.32533556 1 36 O
0.81121417 0.41285004 0.30902271 2 37 Zn
0.81579940 0.92227232 0.30968855 2 38 Zn
0.16216478 0.41381171 0.30754268 2 39 Zn
0.15400810 0.91447380 0.30972906 2 40 Zn
0.48504365 0.41534785 0.30968470 2 41 Zn
0.48406721 0.91197698 0.31059844 2 42 Zn
0.64937550 0.17094017 0.30891837 2 43 Zn
0.65103797 0.66230982 0.30958812 2 44 Zn
0.31758282 0.16306665 0.30912089 2 45 Zn
0.31696877 0.66505976 0.30905209 2 46 Zn
0.98651827 0.17164137 0.30952062 2 47 Zn
0.97669792 0.68671757 0.30712274 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16437227 0.59422930 0.38354397 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 73
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.7375 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.5053 -117981.5175 -117981.6005 0.0315 -5.1154
Dipole moment in unit cell = -0.0000 0.0000 -9.4268 D
Electric field for dipole correction = 0.000000 -0.000000 0.002606 Ry/Bohr/e
siesta: 2 -117983.0098 -117981.3853 -117981.4712 1.3708 -4.4716
Dipole moment in unit cell = -0.0000 0.0000 -7.8060 D
Electric field for dipole correction = 0.000000 -0.000000 0.002158 Ry/Bohr/e
siesta: 3 -117981.5031 -117981.5157 -117981.5732 0.0289 -5.1102
Dipole moment in unit cell = -0.0000 0.0000 -7.8205 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 4 -117981.5036 -117981.5149 -117981.5977 0.0276 -5.1090
Dipole moment in unit cell = -0.0000 0.0000 -7.7586 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 5 -117981.5013 -117981.5147 -117981.5966 0.0259 -5.1161
Dipole moment in unit cell = -0.0000 0.0000 -7.7459 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 6 -117981.5013 -117981.5130 -117981.5964 0.0222 -5.1177
Dipole moment in unit cell = -0.0000 0.0000 -7.7536 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 7 -117981.5004 -117981.5104 -117981.5935 0.0175 -5.1146
Dipole moment in unit cell = -0.0000 0.0000 -7.7359 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 8 -117981.5006 -117981.5077 -117981.5907 0.0129 -5.1156
Dipole moment in unit cell = -0.0000 0.0000 -7.6793 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 9 -117981.5004 -117981.5027 -117981.5858 0.0071 -5.1185
Dipole moment in unit cell = -0.0000 0.0000 -7.6873 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 10 -117981.5001 -117981.5023 -117981.5864 0.0077 -5.1174
Dipole moment in unit cell = -0.0000 0.0000 -7.7248 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 11 -117981.5003 -117981.4993 -117981.5833 0.0056 -5.1129
Dipole moment in unit cell = -0.0000 0.0000 -7.7403 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: 12 -117981.5001 -117981.4987 -117981.5821 0.0033 -5.1117
Dipole moment in unit cell = -0.0000 0.0000 -7.7412 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 13 -117981.4997 -117981.4980 -117981.5812 0.0038 -5.1123
Dipole moment in unit cell = -0.0000 0.0000 -7.7355 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 14 -117981.4995 -117981.4981 -117981.5814 0.0014 -5.1136
Dipole moment in unit cell = -0.0000 0.0000 -7.7413 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 15 -117981.4994 -117981.4979 -117981.5814 0.0013 -5.1132
Dipole moment in unit cell = -0.0000 0.0000 -7.7329 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 16 -117981.4993 -117981.4983 -117981.5817 0.0015 -5.1151
Dipole moment in unit cell = -0.0000 0.0000 -7.7364 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 17 -117981.4994 -117981.4983 -117981.5819 0.0011 -5.1147
Dipole moment in unit cell = -0.0000 0.0000 -7.7379 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: 18 -117981.4994 -117981.4985 -117981.5820 0.0006 -5.1150
Dipole moment in unit cell = -0.0000 0.0000 -7.7366 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 19 -117981.4993 -117981.4985 -117981.5820 0.0006 -5.1152
Dipole moment in unit cell = -0.0000 0.0000 -7.7399 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: 20 -117981.4993 -117981.4986 -117981.5821 0.0005 -5.1146
Dipole moment in unit cell = -0.0000 0.0000 -7.7392 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: E_KS(eV) = -117981.4987
siesta: Atomic forces (eV/Ang):
1 -0.057550 -0.095419 0.033324
2 -0.050357 -0.098298 0.035336
3 -0.092490 0.148971 0.154244
4 -0.123202 0.205364 0.075272
5 0.024844 0.073023 -0.005011
6 -0.152155 0.117900 0.026544
7 0.082667 0.147349 -0.171858
8 0.009772 -0.110400 -0.012452
9 -0.140371 -0.493992 0.127630
10 -0.041622 0.048836 -0.017252
11 0.084257 0.160600 0.009732
12 -0.497995 -0.324373 -0.159983
13 0.005913 0.009314 -0.012511
14 0.013820 -0.080944 -0.053965
15 0.215102 -0.159738 0.208901
16 -0.053225 -0.013191 -0.035063
17 -0.089533 -0.001939 0.085858
18 -0.007139 0.032828 -0.036947
19 0.011957 0.043745 0.019453
20 0.025347 -0.091179 -0.100848
21 0.121008 -0.181046 -0.034816
22 -0.123198 0.078443 0.130868
23 -0.052258 -0.049262 0.052938
24 0.101193 -0.147641 0.027775
25 -0.038278 0.121916 0.033960
26 -0.017004 0.009516 -0.005224
27 -0.071231 -0.095032 -0.029999
28 0.064489 -0.046158 -0.049684
29 0.023210 -0.000920 -0.050895
30 -0.023138 -0.043509 -0.075309
31 0.040634 0.029829 0.021867
32 0.201422 -0.055374 0.056830
33 -0.041579 0.026897 -0.001863
34 0.112506 0.080945 0.160581
35 0.058361 -0.060420 -0.080616
36 0.004582 0.033391 -0.143512
37 -0.078455 0.073031 -0.002027
38 0.037970 -0.049544 -0.049696
39 -0.069685 -0.269868 0.030499
40 -0.050675 0.031669 -0.000533
41 -0.013850 0.097268 0.060597
42 -0.006879 0.037241 -0.011400
43 0.052536 -0.107191 -0.015836
44 0.069253 0.010937 -0.044053
45 0.001138 -0.038719 -0.070043
46 -0.003813 -0.020689 0.005366
47 -0.053734 0.037167 0.018841
48 -0.205030 -0.119775 -0.171356
49 -0.017194 0.017651 0.324480
50 0.049690 -0.020217 0.346769
51 -0.000074 -0.107925 -0.495313
52 -0.008072 -0.077432 0.430797
53 0.011600 0.037666 0.421535
54 -0.036314 -0.077237 0.527473
55 0.015718 0.121698 0.426047
56 0.089818 -0.134534 0.785602
57 0.020053 0.191289 0.630965
58 -0.172985 0.161611 -0.104126
59 -0.042344 0.064223 0.472669
60 0.011269 -0.010753 0.479324
61 -0.038292 0.041016 0.114318
62 -0.054315 0.058551 -0.005998
63 0.004197 -0.018394 0.155291
64 -0.025291 0.080503 0.044708
65 0.043953 0.044528 0.107882
66 0.065912 0.089099 0.188694
67 0.064155 -0.143745 -0.154257
68 0.084825 -0.016038 -0.060954
69 0.007074 -0.104304 -0.136063
70 -0.014196 0.091932 -0.200824
71 -0.056070 -0.114946 -0.153343
72 -0.058709 0.029318 0.013272
73 0.011533 0.007600 -0.042390
74 0.014863 -0.004652 -0.005866
75 0.004567 0.009167 -0.063143
76 0.008418 0.002431 -0.031955
77 -0.011584 0.001109 -0.039944
78 -0.022179 -0.002532 -0.002573
79 -0.002976 0.017382 0.008724
80 -0.012456 -0.004429 -0.014602
81 -0.002359 0.021781 0.030472
82 0.002053 -0.003725 0.012039
83 0.010457 0.017839 0.015817
84 0.013230 -0.013863 0.004881
85 0.000428 0.023703 0.093235
86 0.000351 0.045025 0.075932
87 0.007001 0.031853 0.110348
88 0.006530 0.045740 0.103445
89 -0.009682 0.023425 0.108436
90 -0.010029 0.041686 0.098132
91 0.009091 -0.020628 -0.109523
92 0.008007 -0.017106 -0.106720
93 -0.006943 -0.019943 -0.116305
94 -0.004135 -0.016429 -0.104606
95 -0.003383 -0.017819 -0.107940
96 -0.004672 -0.006463 -0.090310
97 -0.002184 0.024311 0.152212
98 -0.001524 0.018155 0.156674
99 -0.000039 0.026535 0.157405
100 0.000239 0.020453 0.159826
101 0.002580 0.024164 0.152446
102 0.002643 0.019110 0.156912
103 0.003712 -0.016517 0.017850
104 0.003383 -0.018415 0.014041
105 -0.001043 -0.017060 0.012672
106 -0.000301 -0.019049 0.008579
107 -0.002174 -0.015033 0.018029
108 -0.001965 -0.016979 0.014131
109 -0.000039 -0.172157 -0.166701
110 0.000457 -0.168935 -0.170055
111 0.001938 -0.171144 -0.168786
112 0.001137 -0.167334 -0.171467
113 -0.002871 -0.170061 -0.169453
114 -0.002467 -0.168478 -0.171557
115 -0.000614 0.067929 -0.204901
116 -0.000845 0.072169 -0.203527
117 -0.001924 0.067295 -0.201905
118 -0.002186 0.070023 -0.203220
119 0.002252 0.065036 -0.203550
120 0.001209 0.071837 -0.201415
121 -0.000159 0.067690 -0.342323
122 -0.000258 0.066042 -0.339346
123 0.000641 0.068592 -0.336322
124 0.000746 0.067017 -0.335729
125 -0.000597 0.067202 -0.349714
126 -0.000248 0.064609 -0.350349
127 -0.000021 -0.030044 -0.205446
128 -0.000024 -0.030663 -0.207708
129 0.000125 -0.030823 -0.210377
130 0.000043 -0.030999 -0.209956
131 -0.000095 -0.028822 -0.197113
132 -0.000085 -0.028969 -0.196115
133 0.466356 0.251917 -0.134695
----------------------------------------
Tot -0.376129 -0.835125 -0.712750
----------------------------------------
Max 0.785602
Res 0.133638 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.497995 constrained
Stress-tensor-Voigt (kbar): -19.17 -19.12 -8.45 0.57 -0.22 0.01
(Free)E + p*V (eV/cell) -117930.0235
Target enthalpy (eV/cell) -117981.5822
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.758 1.848 -0.028 1.636 1.895 1.675 -0.076 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.744 1.844 -0.026 1.643 1.883 1.658 -0.077 -0.133 -0.078
0.007 0.006 0.003 0.006 0.007
3 6.772 1.842 -0.028 1.659 1.933 1.629 -0.072 -0.141 -0.080
0.007 0.006 0.003 0.006 0.007
4 6.785 1.816 -0.024 1.735 1.795 1.728 -0.097 -0.096 -0.098
0.008 0.005 0.003 0.005 0.006
5 6.733 1.849 -0.026 1.645 1.898 1.624 -0.076 -0.135 -0.074
0.007 0.006 0.004 0.006 0.006
6 6.773 1.850 -0.031 1.641 1.910 1.663 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.007
7 6.778 1.847 -0.031 1.645 1.921 1.669 -0.076 -0.144 -0.083
0.007 0.006 0.003 0.006 0.007
8 6.744 1.850 -0.027 1.654 1.892 1.635 -0.079 -0.136 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.785 1.818 -0.025 1.747 1.791 1.719 -0.104 -0.095 -0.092
0.004 0.006 0.003 0.005 0.009
10 6.758 1.851 -0.029 1.679 1.895 1.628 -0.080 -0.140 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.735 1.850 -0.027 1.653 1.893 1.624 -0.075 -0.135 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.774 1.807 -0.014 1.704 1.781 1.722 -0.077 -0.089 -0.088
0.008 0.005 0.005 0.005 0.006
25 6.800 1.862 -0.043 1.748 1.755 1.746 -0.098 -0.108 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.794 1.860 -0.041 1.740 1.756 1.752 -0.098 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.802 1.884 -0.054 1.730 1.768 1.765 -0.109 -0.113 -0.105
0.008 0.007 0.007 0.007 0.006
28 6.808 1.862 -0.044 1.758 1.747 1.757 -0.097 -0.107 -0.103
0.007 0.007 0.006 0.008 0.006
29 6.814 1.860 -0.044 1.759 1.757 1.758 -0.103 -0.108 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.785 1.859 -0.039 1.749 1.736 1.746 -0.098 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.800 1.860 -0.041 1.752 1.754 1.751 -0.100 -0.109 -0.099
0.007 0.008 0.005 0.007 0.007
32 6.785 1.859 -0.039 1.749 1.749 1.733 -0.099 -0.104 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.792 1.860 -0.040 1.747 1.757 1.737 -0.098 -0.108 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.815 1.869 -0.050 1.738 1.832 1.722 -0.105 -0.119 -0.104
0.007 0.006 0.005 0.006 0.008
35 6.805 1.860 -0.042 1.753 1.761 1.750 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.791 1.883 -0.052 1.749 1.776 1.720 -0.104 -0.112 -0.103
0.007 0.006 0.007 0.006 0.007
49 6.822 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.769 1.751 1.763 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.837 1.856 -0.045 1.781 1.757 1.772 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.769 1.748 1.762 -0.104 -0.103 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.767 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.811 1.855 -0.040 1.763 1.751 1.757 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.758 1.758 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.757 1.754 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.757 1.753 1.762 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.828 1.857 -0.045 1.765 1.760 1.773 -0.105 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.816 1.855 -0.041 1.757 1.761 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.141 0.337 0.237 1.962 1.978 1.967 1.978 1.955 0.010
0.008 0.009 0.007 0.010 0.228 0.228 0.227
14 11.131 0.310 0.254 1.959 1.972 1.963 1.973 1.951 0.010
0.009 0.011 0.009 0.010 0.229 0.238 0.233
15 11.194 0.380 0.242 1.966 1.976 1.972 1.986 1.962 0.010
0.006 0.007 0.004 0.008 0.246 0.221 0.209
16 11.132 0.327 0.244 1.958 1.980 1.967 1.974 1.966 0.009
0.007 0.010 0.008 0.010 0.211 0.229 0.233
17 11.134 0.330 0.239 1.965 1.975 1.967 1.979 1.963 0.009
0.008 0.010 0.006 0.009 0.229 0.228 0.216
18 11.120 0.310 0.252 1.955 1.976 1.965 1.975 1.965 0.009
0.008 0.010 0.009 0.010 0.215 0.232 0.229
19 11.126 0.314 0.252 1.950 1.973 1.960 1.972 1.954 0.011
0.010 0.012 0.010 0.012 0.232 0.234 0.230
20 11.142 0.323 0.247 1.972 1.975 1.972 1.977 1.958 0.008
0.008 0.010 0.007 0.009 0.227 0.234 0.217
21 11.129 0.320 0.248 1.941 1.974 1.964 1.977 1.965 0.010
0.009 0.011 0.009 0.011 0.232 0.234 0.225
22 11.127 0.009 0.453 1.978 1.977 1.984 1.975 1.978 0.005
0.005 0.003 0.005 0.006 0.253 0.240 0.256
23 11.128 0.308 0.254 1.951 1.974 1.964 1.972 1.959 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.229
24 11.188 0.390 0.242 1.965 1.986 1.969 1.982 1.963 0.009
0.005 0.006 0.004 0.010 0.227 0.211 0.222
37 11.214 0.369 0.233 1.976 1.980 1.974 1.977 1.976 0.004
0.005 0.007 0.005 0.005 0.230 0.233 0.238
38 11.179 0.357 0.226 1.974 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.234 0.225 0.229
39 11.184 0.306 0.270 1.975 1.980 1.971 1.978 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.236 0.235
40 11.190 0.368 0.221 1.974 1.978 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.236 0.226 0.231
41 11.194 0.367 0.222 1.976 1.978 1.974 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.223 0.230
43 11.182 0.358 0.226 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.234
44 11.206 0.400 0.204 1.977 1.980 1.975 1.979 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.227 0.228
45 11.183 0.362 0.224 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
46 11.189 0.359 0.225 1.975 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.231 0.232
47 11.193 0.390 0.208 1.973 1.980 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.007 0.218 0.224 0.238
48 11.199 0.324 0.262 1.977 1.974 1.972 1.982 1.975 0.006
0.005 0.007 0.005 0.004 0.241 0.236 0.229
61 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.170 0.329 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
64 11.173 0.332 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.169 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.155 0.320 0.241 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.223 0.232
67 11.174 0.338 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.229
68 11.178 0.346 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.231
69 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.178 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
72 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.970 0.483 0.035 0.180 0.256 0.173 0.108 0.059 0.120
0.133 0.098 0.054 0.127 0.143
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 24. Mean atomic displacement = 0.0161
* Maximum dynamic memory allocated = 1471 MB
siesta: ==============================
Begin CG move = 73
==============================
outcoor: Atomic coordinates (fractional):
0.48260733 0.42135739 0.37768314 1 1 O
0.48382622 0.92168038 0.37432241 1 2 O
0.98696498 0.15995377 0.37689935 1 3 O
0.99994188 0.65635407 0.37692912 1 4 O
0.65110853 0.16978472 0.37607260 1 5 O
0.64020282 0.67870960 0.38138738 1 6 O
0.82083763 0.42273845 0.37982303 1 7 O
0.81876616 0.91898406 0.37630141 1 8 O
0.14877024 0.44136749 0.37481556 1 9 O
0.15218752 0.91334792 0.37859284 1 10 O
0.31508790 0.17174598 0.37537642 1 11 O
0.31681913 0.66889864 0.38543630 1 12 O
0.65062102 0.33855270 0.36891260 2 13 Zn
0.65129497 0.83839607 0.36645341 2 14 Zn
0.97924856 0.32573587 0.37314602 2 15 Zn
0.98520417 0.83657491 0.36755540 2 16 Zn
0.31774725 0.33876501 0.36589200 2 17 Zn
0.31851513 0.83076573 0.36896146 2 18 Zn
0.48361550 0.08835722 0.36558403 2 19 Zn
0.48391086 0.58811025 0.36848160 2 20 Zn
0.15299162 0.07813328 0.36716059 2 21 Zn
-0.00222389 0.51375750 0.34446290 2 22 Zn
0.81688874 0.08637422 0.36572979 2 23 Zn
0.80127911 0.59191502 0.37716161 2 24 Zn
0.64954124 0.33512407 0.32461179 1 25 O
0.65408025 0.82937974 0.32313965 1 26 O
0.98761964 0.34533189 0.32523024 1 27 O
0.98347102 0.84153217 0.32456408 1 28 O
0.31963760 0.33057816 0.32329651 1 29 O
0.31664969 0.82822217 0.32499610 1 30 O
0.48589081 0.08193653 0.32198086 1 31 O
0.48228838 0.58431720 0.32430413 1 32 O
0.15004408 0.08307177 0.32297848 1 33 O
0.13963110 0.58544556 0.31916066 1 34 O
0.81779658 0.09000211 0.32238712 1 35 O
0.82560178 0.58321863 0.32512739 1 36 O
0.81047622 0.41297498 0.30901082 2 37 Zn
0.81595035 0.92248681 0.30961533 2 38 Zn
0.16194382 0.41346400 0.30772998 2 39 Zn
0.15376152 0.91470201 0.30975273 2 40 Zn
0.48452768 0.41597664 0.30970919 2 41 Zn
0.48394601 0.91223139 0.31055551 2 42 Zn
0.64943648 0.17101713 0.30888083 2 43 Zn
0.65099518 0.66254054 0.30957561 2 44 Zn
0.31789425 0.16352844 0.30912066 2 45 Zn
0.31737836 0.66471952 0.30895182 2 46 Zn
0.98622018 0.17240499 0.30950996 2 47 Zn
0.97629054 0.68602785 0.30705225 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16404188 0.59408527 0.38323788 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 74
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.8412 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.5785 -117981.4446 -117981.5281 0.0566 -5.1150
Dipole moment in unit cell = -0.0000 0.0000 -4.7392 D
Electric field for dipole correction = 0.000000 -0.000000 0.001310 Ry/Bohr/e
siesta: 2 -117983.7241 -117981.4446 -117981.5248 0.1586 -4.9477
Dipole moment in unit cell = -0.0000 0.0000 -7.7134 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 3 -117981.5681 -117981.4531 -117981.4965 0.0317 -5.1235
Dipole moment in unit cell = -0.0000 0.0000 -7.7301 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 4 -117981.5679 -117981.4535 -117981.5384 0.0315 -5.1223
Dipole moment in unit cell = -0.0000 0.0000 -7.7295 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 5 -117981.5661 -117981.4644 -117981.5487 0.0273 -5.1182
Dipole moment in unit cell = -0.0000 0.0000 -7.7484 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 6 -117981.5655 -117981.4684 -117981.5526 0.0257 -5.1158
Dipole moment in unit cell = -0.0000 0.0000 -7.7833 D
Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e
siesta: 7 -117981.5642 -117981.5009 -117981.5844 0.0152 -5.1067
Dipole moment in unit cell = -0.0000 0.0000 -7.7689 D
Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e
siesta: 8 -117981.5640 -117981.5074 -117981.5906 0.0122 -5.1082
Dipole moment in unit cell = -0.0000 0.0000 -7.7425 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 9 -117981.5643 -117981.5345 -117981.6181 0.0107 -5.1118
Dipole moment in unit cell = -0.0000 0.0000 -7.7402 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: 10 -117981.5649 -117981.5413 -117981.6246 0.0119 -5.1144
Dipole moment in unit cell = -0.0000 0.0000 -7.7307 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 11 -117981.5641 -117981.5466 -117981.6293 0.0039 -5.1147
Dipole moment in unit cell = -0.0000 0.0000 -7.7334 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 12 -117981.5640 -117981.5479 -117981.6310 0.0056 -5.1144
Dipole moment in unit cell = -0.0000 0.0000 -7.7302 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 13 -117981.5634 -117981.5548 -117981.6379 0.0034 -5.1172
Dipole moment in unit cell = -0.0000 0.0000 -7.7293 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 14 -117981.5634 -117981.5562 -117981.6392 0.0032 -5.1179
Dipole moment in unit cell = -0.0000 0.0000 -7.7473 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 15 -117981.5633 -117981.5565 -117981.6395 0.0023 -5.1160
Dipole moment in unit cell = -0.0000 0.0000 -7.7438 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 16 -117981.5631 -117981.5581 -117981.6408 0.0030 -5.1161
Dipole moment in unit cell = -0.0000 0.0000 -7.7534 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 17 -117981.5629 -117981.5597 -117981.6426 0.0012 -5.1146
Dipole moment in unit cell = -0.0000 0.0000 -7.7540 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 18 -117981.5628 -117981.5598 -117981.6428 0.0009 -5.1145
Dipole moment in unit cell = -0.0000 0.0000 -7.7515 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 19 -117981.5628 -117981.5608 -117981.6438 0.0006 -5.1149
Dipole moment in unit cell = -0.0000 0.0000 -7.7505 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 20 -117981.5628 -117981.5611 -117981.6442 0.0007 -5.1151
Dipole moment in unit cell = -0.0000 0.0000 -7.7497 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 21 -117981.5629 -117981.5621 -117981.6452 0.0005 -5.1153
Dipole moment in unit cell = -0.0000 0.0000 -7.7496 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 22 -117981.5629 -117981.5621 -117981.6452 0.0005 -5.1154
Dipole moment in unit cell = -0.0000 0.0000 -7.7498 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 23 -117981.5629 -117981.5622 -117981.6452 0.0004 -5.1154
Dipole moment in unit cell = -0.0000 0.0000 -7.7492 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: E_KS(eV) = -117981.5624
siesta: Atomic forces (eV/Ang):
1 -0.129133 -0.037438 0.027312
2 -0.103840 -0.063986 0.005192
3 -0.035016 0.301597 0.133343
4 0.138806 -0.075648 0.122394
5 0.023207 -0.003372 -0.026019
6 -0.048537 0.068059 0.038232
7 0.095150 0.037172 -0.172238
8 -0.046991 -0.010996 -0.051689
9 -0.151875 0.053323 0.254846
10 0.014561 0.050127 -0.030822
11 0.018967 0.035321 -0.008559
12 -0.154116 -0.252361 -0.186481
13 0.040583 -0.029848 -0.008604
14 0.028722 -0.019422 -0.076470
15 0.262868 -0.225839 0.413808
16 -0.005218 0.020853 -0.053125
17 0.149957 -0.121532 0.032071
18 -0.056787 0.046391 -0.056288
19 0.000643 0.091149 0.062349
20 -0.071504 -0.041617 -0.110183
21 0.079884 -0.070820 0.017226
22 -0.335891 0.242118 0.237337
23 -0.076932 -0.120437 0.045192
24 0.031522 -0.021132 0.189390
25 -0.018053 -0.037701 -0.049313
26 0.019123 0.051630 -0.023958
27 -0.128854 -0.139221 -0.014230
28 -0.072432 -0.086810 -0.068041
29 -0.036863 0.029756 -0.026576
30 0.011483 -0.021634 -0.066165
31 0.001304 0.014210 0.048916
32 0.053213 -0.012003 0.056380
33 -0.001621 0.080420 -0.018667
34 0.226458 0.111574 0.137475
35 0.038136 0.018046 -0.039773
36 0.003499 -0.001761 -0.155202
37 -0.065993 0.068704 -0.017195
38 0.055247 -0.157396 0.001115
39 -0.020380 -0.193407 -0.109914
40 -0.015417 0.040745 -0.031019
41 0.062558 0.099876 0.016583
42 -0.000546 -0.015426 -0.024872
43 0.074798 -0.003438 0.047776
44 0.120913 -0.008693 -0.076286
45 -0.067929 -0.121592 -0.057670
46 -0.115494 -0.072913 0.072262
47 -0.024618 -0.105260 0.024137
48 -0.133016 -0.111646 -0.056855
49 -0.021562 0.013540 0.318408
50 0.047424 -0.023650 0.326322
51 0.011836 -0.089819 -0.387627
52 -0.006025 -0.076323 0.423827
53 0.009035 0.043278 0.428367
54 -0.035299 -0.076392 0.516409
55 0.018623 0.129897 0.430937
56 0.084262 -0.128251 0.771474
57 0.016338 0.193031 0.627098
58 -0.150635 0.151068 -0.123408
59 -0.039633 0.065875 0.475128
60 0.002522 -0.027114 0.492127
61 -0.031557 0.042459 0.110439
62 -0.063426 0.052941 -0.007925
63 -0.001344 -0.019226 0.151902
64 -0.010668 0.073185 0.033361
65 0.042857 0.041459 0.111494
66 0.061498 0.072713 0.169377
67 0.059113 -0.140840 -0.151797
68 0.078991 0.000413 -0.060140
69 0.009843 -0.101673 -0.132760
70 -0.007213 0.099950 -0.199520
71 -0.057064 -0.109354 -0.158503
72 -0.060129 0.026084 0.009473
73 0.010558 0.007210 -0.040331
74 0.015925 -0.003584 -0.003764
75 0.005436 0.009084 -0.061415
76 0.006344 0.003900 -0.028908
77 -0.011419 0.001087 -0.041235
78 -0.021098 0.000173 0.001431
79 -0.002450 0.018050 0.008021
80 -0.012043 -0.007413 -0.011031
81 -0.002798 0.022585 0.029468
82 0.001515 -0.005433 0.014363
83 0.009910 0.017548 0.016727
84 0.013204 -0.013385 0.005467
85 0.001247 0.024127 0.093372
86 -0.000209 0.045062 0.073377
87 0.006264 0.032183 0.110225
88 0.006841 0.045592 0.099495
89 -0.009679 0.023726 0.107031
90 -0.009699 0.042234 0.097756
91 0.008979 -0.022400 -0.109295
92 0.007682 -0.015670 -0.106813
93 -0.006373 -0.020838 -0.116448
94 -0.004632 -0.016300 -0.105594
95 -0.003794 -0.018939 -0.108356
96 -0.003793 -0.006058 -0.091063
97 -0.001985 0.024126 0.152014
98 -0.001557 0.018196 0.157238
99 -0.000187 0.026352 0.157274
100 0.000351 0.020454 0.160328
101 0.002623 0.024050 0.152625
102 0.002590 0.019033 0.157290
103 0.003640 -0.016322 0.017965
104 0.003432 -0.018569 0.014287
105 -0.001004 -0.016811 0.012819
106 -0.000387 -0.019233 0.008958
107 -0.002140 -0.014740 0.018120
108 -0.001896 -0.017350 0.014556
109 -0.000137 -0.171934 -0.166732
110 0.000498 -0.169051 -0.170287
111 0.001920 -0.170864 -0.168654
112 0.001116 -0.167456 -0.171742
113 -0.002801 -0.169880 -0.169509
114 -0.002519 -0.168575 -0.171758
115 -0.000600 0.067818 -0.204789
116 -0.000892 0.072275 -0.203682
117 -0.001927 0.067242 -0.201919
118 -0.002155 0.070085 -0.203263
119 0.002221 0.064911 -0.203451
120 0.001195 0.071933 -0.201634
121 -0.000132 0.067711 -0.342346
122 -0.000280 0.066029 -0.339284
123 0.000629 0.068622 -0.336356
124 0.000754 0.066984 -0.335666
125 -0.000599 0.067253 -0.349756
126 -0.000259 0.064589 -0.350282
127 -0.000018 -0.030033 -0.205461
128 -0.000022 -0.030674 -0.207707
129 0.000123 -0.030810 -0.210391
130 0.000044 -0.031012 -0.209951
131 -0.000093 -0.028809 -0.197125
132 -0.000084 -0.028982 -0.196114
133 -0.036311 -0.100421 -0.328345
----------------------------------------
Tot -0.438604 -0.800352 -0.448658
----------------------------------------
Max 0.771474
Res 0.129332 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.413808 constrained
Stress-tensor-Voigt (kbar): -19.02 -18.74 -8.38 0.37 -0.19 0.07
(Free)E + p*V (eV/cell) -117930.7492
Target enthalpy (eV/cell) -117981.6455
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.848 -0.028 1.635 1.896 1.673 -0.076 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.743 1.845 -0.026 1.643 1.882 1.658 -0.077 -0.133 -0.078
0.006 0.006 0.003 0.006 0.007
3 6.770 1.843 -0.028 1.659 1.932 1.627 -0.072 -0.141 -0.079
0.007 0.006 0.003 0.006 0.007
4 6.779 1.814 -0.022 1.729 1.799 1.718 -0.095 -0.097 -0.095
0.008 0.005 0.003 0.005 0.006
5 6.733 1.850 -0.026 1.645 1.897 1.624 -0.076 -0.135 -0.074
0.007 0.006 0.004 0.006 0.006
6 6.772 1.851 -0.031 1.640 1.908 1.663 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.007
7 6.779 1.847 -0.032 1.645 1.921 1.673 -0.076 -0.143 -0.085
0.007 0.006 0.003 0.006 0.007
8 6.741 1.850 -0.027 1.654 1.889 1.634 -0.079 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.779 1.814 -0.023 1.730 1.799 1.718 -0.098 -0.096 -0.092
0.004 0.006 0.003 0.005 0.009
10 6.756 1.851 -0.029 1.680 1.891 1.628 -0.080 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.733 1.850 -0.026 1.653 1.892 1.623 -0.075 -0.135 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.779 1.808 -0.014 1.704 1.781 1.730 -0.077 -0.088 -0.091
0.008 0.005 0.005 0.005 0.006
25 6.800 1.862 -0.042 1.750 1.752 1.746 -0.099 -0.108 -0.095
0.006 0.008 0.006 0.008 0.006
26 6.795 1.860 -0.041 1.741 1.755 1.753 -0.098 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.803 1.884 -0.054 1.729 1.773 1.764 -0.108 -0.114 -0.105
0.009 0.007 0.007 0.007 0.006
28 6.807 1.862 -0.044 1.759 1.746 1.756 -0.097 -0.107 -0.102
0.007 0.007 0.006 0.008 0.006
29 6.815 1.860 -0.044 1.758 1.758 1.758 -0.103 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
30 6.785 1.859 -0.039 1.748 1.736 1.746 -0.098 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.801 1.860 -0.042 1.752 1.755 1.751 -0.100 -0.109 -0.099
0.007 0.008 0.005 0.007 0.007
32 6.788 1.859 -0.039 1.751 1.749 1.735 -0.099 -0.104 -0.095
0.006 0.007 0.005 0.007 0.006
33 6.791 1.860 -0.040 1.747 1.755 1.738 -0.098 -0.108 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.810 1.870 -0.050 1.739 1.824 1.721 -0.104 -0.117 -0.104
0.007 0.006 0.005 0.005 0.008
35 6.805 1.860 -0.042 1.751 1.762 1.750 -0.100 -0.109 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.793 1.883 -0.052 1.748 1.779 1.721 -0.104 -0.112 -0.103
0.007 0.006 0.007 0.006 0.008
49 6.823 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.769 1.751 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.835 1.856 -0.045 1.780 1.757 1.771 -0.109 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.769 1.749 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.767 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.812 1.855 -0.040 1.763 1.752 1.758 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.758 1.758 1.763 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.809 1.856 -0.041 1.758 1.754 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.757 1.753 1.762 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.829 1.857 -0.045 1.766 1.760 1.773 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.816 1.855 -0.041 1.758 1.760 1.763 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.139 0.335 0.237 1.962 1.978 1.967 1.978 1.954 0.010
0.008 0.009 0.008 0.010 0.228 0.228 0.227
14 11.131 0.309 0.255 1.959 1.971 1.962 1.973 1.951 0.010
0.009 0.011 0.010 0.010 0.229 0.238 0.233
15 11.193 0.383 0.240 1.966 1.977 1.971 1.987 1.962 0.010
0.006 0.007 0.004 0.008 0.245 0.218 0.209
16 11.129 0.323 0.246 1.958 1.980 1.966 1.974 1.966 0.009
0.007 0.010 0.008 0.010 0.211 0.229 0.233
17 11.132 0.327 0.240 1.965 1.975 1.967 1.979 1.963 0.009
0.008 0.009 0.007 0.009 0.229 0.229 0.217
18 11.120 0.312 0.251 1.955 1.976 1.966 1.975 1.965 0.009
0.008 0.010 0.009 0.010 0.215 0.231 0.229
19 11.128 0.317 0.251 1.950 1.973 1.961 1.973 1.954 0.011
0.010 0.012 0.010 0.011 0.232 0.233 0.230
20 11.142 0.322 0.247 1.972 1.974 1.972 1.977 1.958 0.008
0.008 0.010 0.007 0.009 0.227 0.234 0.217
21 11.132 0.322 0.247 1.942 1.974 1.964 1.976 1.965 0.010
0.009 0.011 0.009 0.011 0.233 0.234 0.225
22 11.124 0.006 0.453 1.978 1.977 1.984 1.976 1.978 0.006
0.005 0.003 0.005 0.006 0.252 0.239 0.256
23 11.131 0.311 0.253 1.951 1.974 1.964 1.971 1.959 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.229
24 11.187 0.391 0.241 1.965 1.986 1.968 1.982 1.963 0.009
0.005 0.006 0.004 0.010 0.225 0.209 0.223
37 11.215 0.367 0.236 1.976 1.980 1.974 1.977 1.976 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.238
38 11.180 0.358 0.225 1.974 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.235 0.225 0.228
39 11.188 0.310 0.268 1.976 1.980 1.972 1.978 1.975 0.004
0.005 0.006 0.005 0.006 0.233 0.236 0.236
40 11.188 0.367 0.222 1.974 1.978 1.972 1.977 1.974 0.006
0.006 0.008 0.006 0.006 0.235 0.226 0.231
41 11.192 0.363 0.224 1.976 1.978 1.974 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.237
42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.007 0.232 0.223 0.230
43 11.185 0.362 0.224 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.224 0.234
44 11.202 0.393 0.207 1.977 1.979 1.975 1.979 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.228 0.228
45 11.183 0.363 0.223 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
46 11.192 0.364 0.222 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.233 0.231 0.231
47 11.193 0.390 0.208 1.973 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.007 0.218 0.224 0.238
48 11.199 0.326 0.261 1.977 1.975 1.972 1.981 1.975 0.006
0.005 0.007 0.005 0.004 0.241 0.235 0.229
61 11.168 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.170 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
63 11.168 0.329 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
64 11.173 0.332 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.169 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.156 0.321 0.241 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.224 0.231
67 11.174 0.339 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.229
68 11.177 0.346 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.231
69 11.173 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.178 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
72 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.984 0.492 0.034 0.179 0.258 0.174 0.111 0.058 0.120
0.132 0.098 0.054 0.128 0.145
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1474 MB
siesta: ==============================
Begin CG move = 74
==============================
outcoor: Atomic coordinates (fractional):
0.48297913 0.42087908 0.37783122 1 1 O
0.48458273 0.92130282 0.37453590 1 2 O
0.98659650 0.15712197 0.37754197 1 3 O
0.99739974 0.65845303 0.37691254 1 4 O
0.65139399 0.17088323 0.37611079 1 5 O
0.63865509 0.67873866 0.38153865 1 6 O
0.82280948 0.42343010 0.37930219 1 7 O
0.81866736 0.91781165 0.37646836 1 8 O
0.14728730 0.43679601 0.37518914 1 9 O
0.15199974 0.91290496 0.37855046 1 10 O
0.31619835 0.17276785 0.37539241 1 11 O
0.31413482 0.66816610 0.38482852 1 12 O
0.65078126 0.33919949 0.36876492 2 13 Zn
0.65127893 0.83771253 0.36619852 2 14 Zn
0.98194634 0.32387185 0.37406562 2 15 Zn
0.98478056 0.83644004 0.36750913 2 16 Zn
0.31596218 0.33974415 0.36611026 2 17 Zn
0.31897682 0.83079488 0.36876932 2 18 Zn
0.48415774 0.08804869 0.36551566 2 19 Zn
0.48438692 0.58742351 0.36814648 2 20 Zn
0.15417219 0.07759931 0.36699676 2 21 Zn
-0.00579274 0.51136256 0.34442355 2 22 Zn
0.81660255 0.08620610 0.36576573 2 23 Zn
0.80108255 0.59213239 0.37784203 2 24 Zn
0.64871118 0.33712483 0.32488554 1 25 O
0.65360580 0.82945225 0.32311283 1 26 O
0.98750982 0.34531130 0.32505266 1 27 O
0.98468468 0.84140474 0.32447251 1 28 O
0.32048428 0.33050639 0.32336667 1 29 O
0.31642169 0.82777837 0.32478906 1 30 O
0.48653535 0.08229810 0.32189234 1 31 O
0.48415592 0.58429160 0.32431428 1 32 O
0.14973441 0.08332095 0.32302254 1 33 O
0.13904138 0.58487015 0.32020287 1 34 O
0.81796580 0.08946746 0.32228643 1 35 O
0.82510828 0.58411658 0.32479432 1 36 O
0.80929549 0.41317489 0.30899179 2 37 Zn
0.81619189 0.92282998 0.30949818 2 38 Zn
0.16159028 0.41290765 0.30802967 2 39 Zn
0.15336698 0.91506716 0.30979059 2 40 Zn
0.48370214 0.41698270 0.30974838 2 41 Zn
0.48375210 0.91263843 0.31048683 2 42 Zn
0.64953403 0.17114025 0.30882077 2 43 Zn
0.65092672 0.66290970 0.30955559 2 44 Zn
0.31839255 0.16426730 0.30912028 2 45 Zn
0.31803371 0.66417514 0.30879140 2 46 Zn
0.98574323 0.17362676 0.30949290 2 47 Zn
0.97563875 0.68492430 0.30693945 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16351326 0.59385483 0.38274813 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 75
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.6889 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.6000 -117981.4030 -117981.4860 0.0983 -5.1250
Dipole moment in unit cell = -0.0000 0.0000 -7.7559 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 2 -117984.2814 -117981.2629 -117981.3439 1.6171 -4.5823
Dipole moment in unit cell = -0.0000 0.0000 -7.6871 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 3 -117981.5880 -117981.4184 -117981.4519 0.0935 -5.1122
Dipole moment in unit cell = -0.0000 0.0000 -7.6926 D
Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e
siesta: 4 -117981.5796 -117981.4145 -117981.5028 0.0439 -5.1210
Dipole moment in unit cell = -0.0000 0.0000 -7.7138 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 5 -117981.5813 -117981.4215 -117981.5067 0.0651 -5.1123
Dipole moment in unit cell = -0.0000 0.0000 -7.7666 D
Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e
siesta: 6 -117981.5756 -117981.4314 -117981.5176 0.0425 -5.1067
Dipole moment in unit cell = -0.0000 0.0000 -7.8538 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 7 -117981.5712 -117981.4666 -117981.5502 0.0273 -5.0946
Dipole moment in unit cell = -0.0000 0.0000 -7.8416 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: 8 -117981.5700 -117981.4756 -117981.5565 0.0217 -5.0953
Dipole moment in unit cell = -0.0000 0.0000 -7.8114 D
Electric field for dipole correction = 0.000000 -0.000000 0.002159 Ry/Bohr/e
siesta: 9 -117981.5694 -117981.5043 -117981.5861 0.0407 -5.1000
Dipole moment in unit cell = -0.0000 0.0000 -7.8199 D
Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e
siesta: 10 -117981.5708 -117981.5237 -117981.6072 0.0440 -5.0981
Dipole moment in unit cell = -0.0000 0.0000 -7.8053 D
Electric field for dipole correction = 0.000000 -0.000000 0.002157 Ry/Bohr/e
siesta: 11 -117981.5705 -117981.5362 -117981.6193 0.0297 -5.1014
Dipole moment in unit cell = -0.0000 0.0000 -7.7441 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 12 -117981.5691 -117981.5414 -117981.6230 0.0076 -5.1113
Dipole moment in unit cell = -0.0000 0.0000 -7.7323 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 13 -117981.5684 -117981.5435 -117981.6261 0.0063 -5.1124
Dipole moment in unit cell = -0.0000 0.0000 -7.7356 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 14 -117981.5675 -117981.5489 -117981.6317 0.0164 -5.1124
Dipole moment in unit cell = -0.0000 0.0000 -7.7423 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 15 -117981.5671 -117981.5541 -117981.6363 0.0147 -5.1135
Dipole moment in unit cell = -0.0000 0.0000 -7.7531 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 16 -117981.5668 -117981.5544 -117981.6364 0.0083 -5.1121
Dipole moment in unit cell = -0.0000 0.0000 -7.7399 D
Electric field for dipole correction = 0.000000 -0.000000 0.002139 Ry/Bohr/e
siesta: 17 -117981.5664 -117981.5578 -117981.6397 0.0044 -5.1133
Dipole moment in unit cell = -0.0000 0.0000 -7.7526 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 18 -117981.5662 -117981.5583 -117981.6405 0.0043 -5.1116
Dipole moment in unit cell = -0.0000 0.0000 -7.7602 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 19 -117981.5657 -117981.5603 -117981.6425 0.0040 -5.1099
Dipole moment in unit cell = -0.0000 0.0000 -7.7631 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 20 -117981.5656 -117981.5601 -117981.6425 0.0028 -5.1095
Dipole moment in unit cell = -0.0000 0.0000 -7.7629 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 21 -117981.5656 -117981.5606 -117981.6430 0.0025 -5.1097
Dipole moment in unit cell = -0.0000 0.0000 -7.7625 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 22 -117981.5656 -117981.5617 -117981.6441 0.0012 -5.1099
Dipole moment in unit cell = -0.0000 0.0000 -7.7638 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 23 -117981.5656 -117981.5630 -117981.6453 0.0017 -5.1101
Dipole moment in unit cell = -0.0000 0.0000 -7.7607 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 24 -117981.5657 -117981.5632 -117981.6455 0.0007 -5.1106
Dipole moment in unit cell = -0.0000 0.0000 -7.7597 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 25 -117981.5656 -117981.5633 -117981.6456 0.0006 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.7602 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 26 -117981.5656 -117981.5631 -117981.6455 0.0003 -5.1107
Dipole moment in unit cell = -0.0000 0.0000 -7.7596 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: E_KS(eV) = -117981.5631
siesta: Atomic forces (eV/Ang):
1 -0.244875 0.053402 0.013415
2 -0.191309 -0.011251 -0.038798
3 0.074188 0.435746 0.182446
4 0.492834 -0.454885 0.209487
5 0.021924 -0.132888 -0.058152
6 0.109549 -0.001173 0.058096
7 0.156508 -0.155184 -0.233893
8 -0.139619 0.131361 -0.115958
9 -0.118110 1.034718 0.435595
10 0.100609 0.055292 -0.055983
11 -0.078760 -0.150070 -0.035477
12 0.385939 -0.108843 -0.229233
13 0.099048 -0.082969 -0.023046
14 0.065861 0.083214 -0.088011
15 0.198837 -0.566370 0.289226
16 0.083941 0.085916 -0.085495
17 0.544793 -0.272587 -0.042040
18 -0.112552 0.073877 -0.104928
19 -0.018778 0.170149 0.127193
20 -0.213948 0.042958 -0.074975
21 0.049563 0.090678 0.090002
22 -0.254166 0.418155 0.398878
23 -0.114437 -0.221953 0.037882
24 -0.087200 0.178243 0.280852
25 -0.002500 -0.303704 -0.164496
26 0.076876 0.116936 -0.056669
27 -0.221831 -0.213354 -0.019595
28 -0.295850 -0.160796 -0.094043
29 -0.131299 0.082823 0.014021
30 0.065827 0.009479 -0.051874
31 -0.062220 -0.009593 0.092493
32 -0.205407 0.053041 0.050334
33 0.058723 0.162278 -0.045774
34 0.390145 0.149029 -0.027115
35 0.009599 0.150314 0.027730
36 -0.020453 -0.058941 -0.182722
37 -0.027307 0.067614 -0.056614
38 0.082642 -0.323955 0.081181
39 0.070712 -0.066770 -0.222365
40 0.065915 0.053182 -0.088020
41 0.194057 0.130345 -0.046138
42 -0.007470 -0.092406 -0.036192
43 0.122700 0.141965 0.126663
44 0.204169 -0.013544 -0.140865
45 -0.169987 -0.240824 -0.043944
46 -0.268494 -0.116336 0.203354
47 0.027037 -0.257512 0.031363
48 0.013102 -0.124701 0.109770
49 -0.029109 0.008356 0.311215
50 0.043975 -0.029730 0.292697
51 0.028062 -0.063188 -0.225886
52 -0.003097 -0.074259 0.413025
53 0.006629 0.052669 0.440312
54 -0.033636 -0.075267 0.498144
55 0.022860 0.142715 0.437472
56 0.075858 -0.118363 0.749911
57 0.010619 0.195756 0.620494
58 -0.117120 0.134894 -0.155065
59 -0.034905 0.068223 0.478633
60 -0.009306 -0.051657 0.508750
61 -0.020781 0.044874 0.104585
62 -0.077389 0.044502 -0.010986
63 -0.010394 -0.020298 0.146496
64 0.012125 0.061217 0.014343
65 0.041209 0.036914 0.117489
66 0.054767 0.046878 0.137659
67 0.050930 -0.136354 -0.147347
68 0.069499 0.026399 -0.058552
69 0.014610 -0.097803 -0.128019
70 0.004232 0.112719 -0.197690
71 -0.058873 -0.100890 -0.167098
72 -0.062538 0.021117 0.003102
73 0.008911 0.006387 -0.036825
74 0.017489 -0.001782 0.000100
75 0.006811 0.008889 -0.058491
76 0.003399 0.006415 -0.024135
77 -0.011206 0.000974 -0.043001
78 -0.019555 0.004555 0.007513
79 -0.001747 0.018808 0.006966
80 -0.011334 -0.012096 -0.005104
81 -0.003522 0.023807 0.028115
82 0.000465 -0.008189 0.018284
83 0.009092 0.017195 0.018481
84 0.013293 -0.012639 0.006607
85 0.002556 0.024758 0.093401
86 -0.001047 0.045196 0.069153
87 0.005117 0.032750 0.109943
88 0.007368 0.045372 0.093152
89 -0.009708 0.024148 0.104592
90 -0.009289 0.043159 0.096963
91 0.008897 -0.025288 -0.109114
92 0.007141 -0.013343 -0.107151
93 -0.005434 -0.022335 -0.116998
94 -0.005438 -0.016067 -0.107379
95 -0.004566 -0.020715 -0.109166
96 -0.002356 -0.005350 -0.092467
97 -0.001700 0.023898 0.151809
98 -0.001633 0.018341 0.158212
99 -0.000449 0.026097 0.157121
100 0.000484 0.020474 0.161287
101 0.002673 0.023942 0.152959
102 0.002556 0.018911 0.158028
103 0.003492 -0.016005 0.018240
104 0.003547 -0.018844 0.014732
105 -0.000837 -0.016432 0.013102
106 -0.000580 -0.019564 0.009560
107 -0.002128 -0.014229 0.018302
108 -0.001775 -0.017944 0.015280
109 -0.000304 -0.171520 -0.166798
110 0.000550 -0.169268 -0.170697
111 0.001901 -0.170363 -0.168471
112 0.001106 -0.167679 -0.172255
113 -0.002692 -0.169522 -0.169631
114 -0.002601 -0.168733 -0.172117
115 -0.000565 0.067614 -0.204645
116 -0.000963 0.072370 -0.203926
117 -0.001944 0.067115 -0.201975
118 -0.002118 0.070093 -0.203315
119 0.002178 0.064663 -0.203312
120 0.001179 0.071975 -0.201954
121 -0.000085 0.067721 -0.342412
122 -0.000298 0.066009 -0.339194
123 0.000613 0.068638 -0.336411
124 0.000764 0.066960 -0.335579
125 -0.000597 0.067271 -0.349847
126 -0.000252 0.064549 -0.350206
127 -0.000012 -0.030011 -0.205433
128 -0.000015 -0.030676 -0.207660
129 0.000119 -0.030784 -0.210361
130 0.000043 -0.031018 -0.209898
131 -0.000092 -0.028786 -0.197091
132 -0.000085 -0.028987 -0.196071
133 -0.868692 -0.625262 -0.588774
----------------------------------------
Tot -0.107120 -0.754843 -0.654711
----------------------------------------
Max 1.034718
Res 0.172448 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.034718 constrained
Stress-tensor-Voigt (kbar): -18.92 -18.25 -8.36 0.04 -0.18 0.15
(Free)E + p*V (eV/cell) -117931.4348
Target enthalpy (eV/cell) -117981.6455
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.755 1.849 -0.028 1.633 1.897 1.671 -0.076 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.742 1.846 -0.026 1.643 1.881 1.656 -0.077 -0.133 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.766 1.845 -0.028 1.657 1.930 1.623 -0.072 -0.140 -0.078
0.007 0.006 0.004 0.006 0.007
4 6.769 1.811 -0.020 1.720 1.806 1.705 -0.093 -0.098 -0.089
0.008 0.005 0.003 0.005 0.005
5 6.731 1.850 -0.026 1.644 1.894 1.624 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.006
6 6.770 1.852 -0.031 1.638 1.906 1.663 -0.078 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
7 6.781 1.849 -0.033 1.645 1.918 1.678 -0.076 -0.142 -0.087
0.007 0.006 0.003 0.006 0.007
8 6.738 1.851 -0.027 1.653 1.885 1.633 -0.080 -0.134 -0.072
0.006 0.006 0.004 0.006 0.006
9 6.771 1.811 -0.020 1.706 1.812 1.717 -0.090 -0.100 -0.092
0.004 0.005 0.003 0.005 0.010
10 6.752 1.852 -0.028 1.681 1.884 1.627 -0.080 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.730 1.850 -0.026 1.652 1.890 1.622 -0.075 -0.135 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.789 1.808 -0.015 1.704 1.780 1.743 -0.078 -0.087 -0.095
0.008 0.004 0.004 0.005 0.006
25 6.799 1.862 -0.042 1.754 1.749 1.745 -0.100 -0.107 -0.095
0.006 0.008 0.006 0.008 0.006
26 6.796 1.860 -0.041 1.742 1.754 1.754 -0.099 -0.107 -0.101
0.006 0.008 0.005 0.008 0.006
27 6.807 1.884 -0.055 1.727 1.781 1.762 -0.108 -0.115 -0.106
0.009 0.007 0.007 0.007 0.006
28 6.805 1.861 -0.043 1.760 1.745 1.753 -0.098 -0.107 -0.102
0.007 0.007 0.006 0.008 0.006
29 6.815 1.861 -0.044 1.756 1.760 1.758 -0.102 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
30 6.785 1.859 -0.038 1.747 1.737 1.747 -0.098 -0.103 -0.098
0.006 0.007 0.005 0.007 0.006
31 6.803 1.860 -0.042 1.751 1.757 1.751 -0.100 -0.109 -0.100
0.007 0.008 0.005 0.007 0.007
32 6.793 1.859 -0.040 1.755 1.750 1.739 -0.100 -0.105 -0.096
0.007 0.007 0.006 0.007 0.006
33 6.789 1.859 -0.040 1.747 1.752 1.740 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.802 1.872 -0.049 1.739 1.811 1.719 -0.104 -0.114 -0.104
0.007 0.006 0.005 0.005 0.008
35 6.805 1.860 -0.042 1.748 1.764 1.751 -0.099 -0.110 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.796 1.883 -0.053 1.746 1.785 1.722 -0.104 -0.113 -0.103
0.007 0.006 0.007 0.006 0.008
49 6.823 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.770 1.751 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.833 1.856 -0.045 1.777 1.757 1.770 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.749 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.812 1.855 -0.041 1.764 1.752 1.758 -0.102 -0.105 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.816 1.856 -0.042 1.758 1.757 1.764 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.810 1.856 -0.041 1.758 1.755 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.758 1.754 1.762 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.830 1.857 -0.045 1.767 1.759 1.774 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.817 1.856 -0.042 1.760 1.758 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.135 0.332 0.237 1.962 1.978 1.966 1.978 1.953 0.010
0.008 0.009 0.008 0.010 0.228 0.228 0.227
14 11.131 0.306 0.257 1.960 1.971 1.962 1.972 1.952 0.010
0.009 0.011 0.010 0.010 0.229 0.239 0.234
15 11.190 0.388 0.237 1.966 1.978 1.970 1.988 1.962 0.010
0.006 0.007 0.003 0.008 0.244 0.214 0.208
16 11.124 0.317 0.249 1.957 1.980 1.965 1.973 1.964 0.009
0.007 0.010 0.009 0.010 0.212 0.230 0.233
17 11.130 0.323 0.242 1.965 1.975 1.967 1.979 1.962 0.009
0.008 0.009 0.007 0.009 0.229 0.229 0.217
18 11.122 0.314 0.250 1.956 1.977 1.966 1.975 1.965 0.009
0.008 0.010 0.009 0.010 0.214 0.231 0.229
19 11.131 0.321 0.249 1.950 1.973 1.961 1.973 1.956 0.011
0.010 0.012 0.009 0.011 0.232 0.233 0.230
20 11.143 0.322 0.248 1.972 1.973 1.972 1.977 1.959 0.008
0.008 0.010 0.007 0.009 0.228 0.234 0.216
21 11.138 0.327 0.245 1.944 1.974 1.964 1.976 1.965 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.226
22 11.120 0.002 0.454 1.978 1.977 1.984 1.976 1.978 0.006
0.005 0.003 0.005 0.007 0.252 0.239 0.256
23 11.134 0.315 0.252 1.951 1.974 1.965 1.971 1.960 0.010
0.009 0.011 0.009 0.011 0.232 0.235 0.230
24 11.186 0.395 0.241 1.965 1.987 1.967 1.983 1.962 0.009
0.005 0.005 0.004 0.010 0.224 0.206 0.224
37 11.216 0.363 0.239 1.977 1.980 1.974 1.977 1.976 0.004
0.005 0.007 0.005 0.005 0.232 0.234 0.238
38 11.181 0.360 0.224 1.974 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.228
39 11.194 0.317 0.265 1.976 1.980 1.972 1.978 1.975 0.004
0.004 0.006 0.005 0.006 0.234 0.236 0.236
40 11.185 0.364 0.223 1.974 1.978 1.972 1.977 1.975 0.006
0.006 0.008 0.006 0.006 0.235 0.226 0.231
41 11.189 0.357 0.228 1.976 1.978 1.974 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.237
42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.007 0.232 0.223 0.230
43 11.189 0.369 0.220 1.974 1.978 1.973 1.978 1.976 0.006
0.005 0.008 0.005 0.006 0.232 0.224 0.235
44 11.197 0.383 0.212 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.228 0.228
45 11.184 0.365 0.222 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
46 11.196 0.372 0.218 1.976 1.979 1.975 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.233 0.230 0.230
47 11.194 0.389 0.208 1.973 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.219 0.225 0.237
48 11.199 0.329 0.258 1.977 1.975 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.241 0.234 0.229
61 11.167 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.169 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.233
63 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.232
64 11.173 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.169 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.158 0.322 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.225 0.231
67 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.229
68 11.176 0.346 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.231
69 11.173 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.177 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
72 11.173 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.003 0.505 0.033 0.178 0.260 0.175 0.115 0.057 0.120
0.131 0.097 0.055 0.129 0.148
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1477 MB
siesta: ==============================
Begin CG move = 75
==============================
outcoor: Atomic coordinates (fractional):
0.48279029 0.42112202 0.37775601 1 1 O
0.48419849 0.92149459 0.37442746 1 2 O
0.98678366 0.15856029 0.37721557 1 3 O
0.99869094 0.65738693 0.37692096 1 4 O
0.65124900 0.17032528 0.37609139 1 5 O
0.63944121 0.67872390 0.38146182 1 6 O
0.82180794 0.42307880 0.37956674 1 7 O
0.81871754 0.91840714 0.37638356 1 8 O
0.14804051 0.43911795 0.37499939 1 9 O
0.15209511 0.91312995 0.37857199 1 10 O
0.31563433 0.17224883 0.37538429 1 11 O
0.31549823 0.66853817 0.38513722 1 12 O
0.65069987 0.33887097 0.36883993 2 13 Zn
0.65128708 0.83805971 0.36632798 2 14 Zn
0.98057609 0.32481862 0.37359854 2 15 Zn
0.98499572 0.83650854 0.36753263 2 16 Zn
0.31686885 0.33924682 0.36599940 2 17 Zn
0.31874232 0.83078008 0.36886691 2 18 Zn
0.48388233 0.08820540 0.36555039 2 19 Zn
0.48414512 0.58777232 0.36831669 2 20 Zn
0.15357256 0.07787052 0.36707998 2 21 Zn
-0.00398005 0.51257899 0.34444354 2 22 Zn
0.81674791 0.08629149 0.36574748 2 23 Zn
0.80118239 0.59202198 0.37749643 2 24 Zn
0.64913278 0.33610860 0.32474650 1 25 O
0.65384678 0.82941542 0.32312645 1 26 O
0.98756560 0.34532175 0.32514286 1 27 O
0.98406824 0.84146947 0.32451902 1 28 O
0.32005424 0.33054284 0.32333103 1 29 O
0.31653749 0.82800378 0.32489422 1 30 O
0.48620797 0.08211445 0.32193730 1 31 O
0.48320736 0.58430460 0.32430912 1 32 O
0.14989170 0.08319439 0.32300016 1 33 O
0.13934091 0.58516241 0.31967351 1 34 O
0.81787985 0.08973902 0.32233757 1 35 O
0.82535894 0.58366049 0.32496349 1 36 O
0.80989521 0.41307335 0.30900146 2 37 Zn
0.81606921 0.92265568 0.30955768 2 38 Zn
0.16176985 0.41319023 0.30787745 2 39 Zn
0.15356737 0.91488170 0.30977136 2 40 Zn
0.48412145 0.41647170 0.30972848 2 41 Zn
0.48385059 0.91243169 0.31052172 2 42 Zn
0.64948448 0.17107772 0.30885127 2 43 Zn
0.65096149 0.66272220 0.30956576 2 44 Zn
0.31813946 0.16389202 0.30912047 2 45 Zn
0.31770085 0.66445164 0.30887288 2 46 Zn
0.98598548 0.17300620 0.30950157 2 47 Zn
0.97596981 0.68548481 0.30699674 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16378176 0.59397188 0.38299688 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 76
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.6297 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.5896 -117981.6523 -117981.7347 0.0309 -5.1188
Dipole moment in unit cell = -0.0000 0.0000 -12.0163 D
Electric field for dipole correction = 0.000000 -0.000000 0.003321 Ry/Bohr/e
siesta: 2 -117983.2748 -117981.3892 -117981.4753 1.6384 -4.2088
Dipole moment in unit cell = -0.0000 0.0000 -7.8221 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 3 -117981.5871 -117981.6466 -117981.6808 0.0276 -5.1030
Dipole moment in unit cell = -0.0000 0.0000 -7.8768 D
Electric field for dipole correction = 0.000000 -0.000000 0.002177 Ry/Bohr/e
siesta: 4 -117981.5881 -117981.6438 -117981.7252 0.0268 -5.0985
Dipole moment in unit cell = -0.0000 0.0000 -7.8263 D
Electric field for dipole correction = 0.000000 -0.000000 0.002163 Ry/Bohr/e
siesta: 5 -117981.5863 -117981.6423 -117981.7225 0.0259 -5.1050
Dipole moment in unit cell = -0.0000 0.0000 -7.6862 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 6 -117981.5841 -117981.6318 -117981.7128 0.0235 -5.1235
Dipole moment in unit cell = -0.0000 0.0000 -7.7190 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 7 -117981.5858 -117981.6054 -117981.6891 0.0303 -5.1252
Dipole moment in unit cell = -0.0000 0.0000 -7.7217 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 8 -117981.5845 -117981.5979 -117981.6803 0.0132 -5.1238
Dipole moment in unit cell = -0.0000 0.0000 -7.7369 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 9 -117981.5847 -117981.5961 -117981.6792 0.0127 -5.1225
Dipole moment in unit cell = -0.0000 0.0000 -7.7639 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 10 -117981.5836 -117981.5854 -117981.6680 0.0201 -5.1162
Dipole moment in unit cell = -0.0000 0.0000 -7.7591 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 11 -117981.5828 -117981.5821 -117981.6643 0.0061 -5.1168
Dipole moment in unit cell = -0.0000 0.0000 -7.7936 D
Electric field for dipole correction = 0.000000 -0.000000 0.002154 Ry/Bohr/e
siesta: 12 -117981.5826 -117981.5800 -117981.6626 0.0031 -5.1125
Dipole moment in unit cell = -0.0000 0.0000 -7.7688 D
Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e
siesta: 13 -117981.5820 -117981.5798 -117981.6620 0.0049 -5.1146
Dipole moment in unit cell = -0.0000 0.0000 -7.7693 D
Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e
siesta: 14 -117981.5819 -117981.5792 -117981.6619 0.0018 -5.1135
Dipole moment in unit cell = -0.0000 0.0000 -7.7658 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 15 -117981.5819 -117981.5793 -117981.6620 0.0015 -5.1141
Dipole moment in unit cell = -0.0000 0.0000 -7.7544 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 16 -117981.5819 -117981.5796 -117981.6622 0.0022 -5.1159
Dipole moment in unit cell = -0.0000 0.0000 -7.7534 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 17 -117981.5819 -117981.5798 -117981.6626 0.0017 -5.1163
Dipole moment in unit cell = -0.0000 0.0000 -7.7524 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 18 -117981.5818 -117981.5800 -117981.6626 0.0015 -5.1164
Dipole moment in unit cell = -0.0000 0.0000 -7.7549 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 19 -117981.5818 -117981.5805 -117981.6631 0.0006 -5.1160
Dipole moment in unit cell = -0.0000 0.0000 -7.7540 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 20 -117981.5818 -117981.5805 -117981.6632 0.0007 -5.1161
Dipole moment in unit cell = -0.0000 0.0000 -7.7550 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 21 -117981.5819 -117981.5802 -117981.6629 0.0004 -5.1160
Dipole moment in unit cell = -0.0000 0.0000 -7.7545 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: E_KS(eV) = -117981.5803
siesta: Atomic forces (eV/Ang):
1 -0.186003 0.005597 0.019927
2 -0.145976 -0.039412 -0.017967
3 0.005554 0.389164 0.159357
4 0.321593 -0.267678 0.167441
5 0.020987 -0.065671 -0.041885
6 0.032860 0.033388 0.046000
7 0.114384 -0.061692 -0.184485
8 -0.090793 0.061176 -0.084638
9 -0.153689 0.558973 0.340938
10 0.055907 0.050469 -0.043545
11 -0.028778 -0.055688 -0.021303
12 0.124088 -0.179666 -0.216176
13 0.069084 -0.066124 -0.017044
14 0.046371 0.030847 -0.080724
15 0.272592 -0.375784 0.438193
16 0.041701 0.050396 -0.067730
17 0.362741 -0.207435 -0.010034
18 -0.085471 0.060634 -0.072836
19 -0.010418 0.136773 0.093651
20 -0.143010 0.004593 -0.111824
21 0.058392 0.004369 0.058483
22 -0.338192 0.365213 0.323186
23 -0.097413 -0.172010 0.040880
24 -0.029152 0.078684 0.295880
25 -0.009610 -0.164303 -0.108174
26 0.048072 0.082134 -0.041423
27 -0.176437 -0.174244 -0.013394
28 -0.182872 -0.122877 -0.081070
29 -0.083445 0.054670 -0.005002
30 0.037965 -0.005305 -0.058542
31 -0.031417 0.002800 0.069570
32 -0.070159 0.020727 0.053809
33 0.028237 0.121193 -0.033892
34 0.303244 0.130235 0.063303
35 0.024237 0.083107 -0.007382
36 -0.004902 -0.028838 -0.170973
37 -0.054781 0.067334 -0.034979
38 0.062073 -0.241677 0.045233
39 0.023343 -0.131965 -0.181565
40 0.030495 0.034261 -0.061730
41 0.119659 0.113727 -0.020643
42 -0.002621 -0.048606 -0.033959
43 0.099239 0.072662 0.096620
44 0.161383 -0.013521 -0.106528
45 -0.115572 -0.177137 -0.049571
46 -0.192981 -0.100536 0.136056
47 0.005069 -0.188353 0.025186
48 -0.067655 -0.120005 0.031171
49 -0.026028 0.011802 0.314142
50 0.045978 -0.026694 0.309275
51 0.019235 -0.077394 -0.307968
52 -0.004822 -0.075056 0.418427
53 0.008940 0.047705 0.433888
54 -0.034511 -0.075876 0.506900
55 0.020306 0.135955 0.433361
56 0.080299 -0.123572 0.761178
57 0.013880 0.193869 0.623031
58 -0.134796 0.143201 -0.139327
59 -0.037199 0.066864 0.476213
60 -0.002960 -0.038048 0.499189
61 -0.026261 0.043789 0.107952
62 -0.070032 0.048541 -0.009229
63 -0.005762 -0.019687 0.149575
64 0.000116 0.067207 0.024518
65 0.041967 0.039309 0.114751
66 0.058384 0.059924 0.154060
67 0.054879 -0.138149 -0.148991
68 0.074232 0.012841 -0.058864
69 0.012305 -0.099392 -0.129655
70 -0.001497 0.105938 -0.198097
71 -0.057860 -0.105106 -0.162378
72 -0.061306 0.023573 0.006615
73 0.009744 0.006815 -0.038773
74 0.016659 -0.002709 -0.002169
75 0.006096 0.009076 -0.060079
76 0.004938 0.005162 -0.026937
77 -0.011300 0.001143 -0.042184
78 -0.020362 0.002307 0.003910
79 -0.002180 0.018164 0.007264
80 -0.011674 -0.009694 -0.008242
81 -0.002980 0.023057 0.028558
82 0.001029 -0.006715 0.016085
83 0.009408 0.017321 0.017317
84 0.013200 -0.012926 0.005747
85 0.001852 0.024458 0.093423
86 -0.000658 0.045145 0.071443
87 0.005718 0.032477 0.110115
88 0.007122 0.045504 0.096445
89 -0.009663 0.023921 0.105859
90 -0.009472 0.042676 0.097590
91 0.008909 -0.023864 -0.109141
92 0.007406 -0.014535 -0.106900
93 -0.005879 -0.021582 -0.116592
94 -0.005034 -0.016202 -0.106368
95 -0.004169 -0.019820 -0.108634
96 -0.003069 -0.005724 -0.091688
97 -0.001852 0.024070 0.151900
98 -0.001600 0.018210 0.157692
99 -0.000310 0.026302 0.157174
100 0.000439 0.020395 0.160745
101 0.002645 0.024071 0.152767
102 0.002540 0.018937 0.157582
103 0.003571 -0.016165 0.018065
104 0.003506 -0.018676 0.014436
105 -0.000939 -0.016624 0.012954
106 -0.000515 -0.019385 0.009198
107 -0.002118 -0.014486 0.018219
108 -0.001814 -0.017650 0.014878
109 -0.000217 -0.171762 -0.166779
110 0.000519 -0.169179 -0.170504
111 0.001906 -0.170651 -0.168587
112 0.001112 -0.167584 -0.172041
113 -0.002745 -0.169735 -0.169576
114 -0.002556 -0.168672 -0.171929
115 -0.000585 0.067743 -0.204756
116 -0.000928 0.072316 -0.203776
117 -0.001936 0.067205 -0.201980
118 -0.002136 0.070081 -0.203264
119 0.002204 0.064812 -0.203427
120 0.001187 0.071946 -0.201770
121 -0.000099 0.067714 -0.342398
122 -0.000294 0.066028 -0.339281
123 0.000622 0.068627 -0.336402
124 0.000753 0.066983 -0.335676
125 -0.000595 0.067254 -0.349803
126 -0.000253 0.064581 -0.350281
127 -0.000014 -0.030024 -0.205427
128 -0.000016 -0.030666 -0.207669
129 0.000120 -0.030799 -0.210357
130 0.000042 -0.031006 -0.209910
131 -0.000093 -0.028799 -0.197088
132 -0.000086 -0.028975 -0.196078
133 -0.443940 -0.367091 -0.470604
----------------------------------------
Tot -0.303429 -0.731057 -0.423278
----------------------------------------
Max 0.761178
Res 0.145595 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.558973 constrained
Stress-tensor-Voigt (kbar): -18.96 -18.48 -8.36 0.22 -0.18 0.11
(Free)E + p*V (eV/cell) -117931.1506
Target enthalpy (eV/cell) -117981.6630
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.756 1.849 -0.028 1.634 1.896 1.672 -0.076 -0.140 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.742 1.845 -0.026 1.643 1.882 1.657 -0.077 -0.133 -0.078
0.006 0.006 0.003 0.006 0.007
3 6.768 1.844 -0.028 1.658 1.932 1.625 -0.072 -0.141 -0.079
0.007 0.006 0.004 0.006 0.007
4 6.774 1.812 -0.021 1.725 1.802 1.712 -0.094 -0.097 -0.092
0.008 0.005 0.003 0.005 0.006
5 6.732 1.850 -0.026 1.644 1.895 1.624 -0.075 -0.135 -0.074
0.007 0.006 0.004 0.006 0.006
6 6.771 1.851 -0.031 1.639 1.907 1.663 -0.078 -0.137 -0.073
0.007 0.006 0.004 0.006 0.007
7 6.780 1.848 -0.032 1.645 1.920 1.675 -0.076 -0.143 -0.086
0.007 0.006 0.003 0.006 0.007
8 6.740 1.851 -0.027 1.653 1.887 1.634 -0.079 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.775 1.813 -0.022 1.718 1.805 1.717 -0.094 -0.098 -0.092
0.004 0.006 0.003 0.005 0.009
10 6.754 1.851 -0.029 1.680 1.887 1.627 -0.080 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.732 1.850 -0.026 1.652 1.891 1.623 -0.075 -0.135 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.784 1.808 -0.015 1.704 1.780 1.736 -0.078 -0.088 -0.093
0.008 0.005 0.005 0.005 0.006
25 6.799 1.862 -0.042 1.752 1.750 1.745 -0.100 -0.107 -0.095
0.006 0.008 0.006 0.008 0.006
26 6.795 1.860 -0.041 1.741 1.754 1.753 -0.099 -0.107 -0.100
0.006 0.008 0.005 0.008 0.006
27 6.805 1.884 -0.055 1.728 1.777 1.763 -0.108 -0.114 -0.106
0.009 0.007 0.007 0.007 0.006
28 6.806 1.862 -0.043 1.760 1.746 1.754 -0.098 -0.107 -0.102
0.007 0.007 0.006 0.008 0.006
29 6.815 1.861 -0.044 1.757 1.759 1.758 -0.103 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
30 6.785 1.859 -0.038 1.748 1.737 1.747 -0.098 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
31 6.802 1.860 -0.042 1.752 1.756 1.751 -0.100 -0.109 -0.100
0.007 0.008 0.005 0.007 0.007
32 6.791 1.859 -0.040 1.753 1.750 1.737 -0.100 -0.105 -0.096
0.006 0.007 0.005 0.007 0.006
33 6.790 1.859 -0.040 1.747 1.754 1.739 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.806 1.871 -0.049 1.739 1.818 1.720 -0.104 -0.116 -0.104
0.007 0.006 0.005 0.005 0.008
35 6.805 1.860 -0.042 1.750 1.763 1.751 -0.100 -0.109 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.794 1.883 -0.052 1.747 1.782 1.721 -0.104 -0.113 -0.103
0.007 0.006 0.007 0.006 0.008
49 6.823 1.856 -0.043 1.770 1.750 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.751 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.834 1.856 -0.045 1.778 1.757 1.770 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.749 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.812 1.855 -0.040 1.763 1.752 1.758 -0.102 -0.105 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.758 1.758 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.810 1.856 -0.041 1.758 1.755 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.757 1.753 1.762 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.830 1.857 -0.045 1.767 1.759 1.774 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.757 1.759 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.817 1.856 -0.042 1.759 1.759 1.763 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.137 0.333 0.237 1.962 1.978 1.967 1.978 1.954 0.010
0.008 0.009 0.008 0.010 0.228 0.228 0.227
14 11.131 0.307 0.256 1.959 1.971 1.962 1.972 1.952 0.010
0.009 0.011 0.010 0.010 0.229 0.239 0.234
15 11.192 0.385 0.238 1.966 1.978 1.971 1.988 1.962 0.010
0.006 0.007 0.004 0.008 0.245 0.216 0.208
16 11.126 0.320 0.247 1.957 1.980 1.966 1.974 1.965 0.009
0.007 0.010 0.009 0.010 0.211 0.230 0.233
17 11.131 0.325 0.241 1.965 1.975 1.967 1.979 1.962 0.009
0.008 0.009 0.007 0.009 0.229 0.229 0.217
18 11.121 0.313 0.251 1.956 1.977 1.966 1.975 1.965 0.009
0.008 0.010 0.009 0.010 0.214 0.231 0.229
19 11.129 0.319 0.250 1.950 1.973 1.961 1.973 1.955 0.011
0.010 0.012 0.009 0.011 0.232 0.233 0.230
20 11.143 0.322 0.248 1.972 1.974 1.972 1.977 1.959 0.008
0.008 0.010 0.007 0.009 0.228 0.234 0.217
21 11.135 0.324 0.246 1.943 1.974 1.964 1.976 1.965 0.010
0.009 0.011 0.009 0.011 0.233 0.234 0.226
22 11.122 0.004 0.454 1.978 1.977 1.984 1.976 1.978 0.006
0.005 0.003 0.005 0.007 0.252 0.239 0.256
23 11.133 0.313 0.252 1.951 1.974 1.965 1.971 1.960 0.010
0.009 0.011 0.009 0.011 0.232 0.236 0.230
24 11.186 0.393 0.241 1.965 1.987 1.968 1.982 1.962 0.009
0.005 0.005 0.004 0.010 0.224 0.207 0.223
37 11.215 0.365 0.237 1.976 1.980 1.974 1.977 1.976 0.004
0.005 0.007 0.005 0.005 0.231 0.233 0.238
38 11.180 0.359 0.225 1.974 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.228
39 11.191 0.313 0.266 1.976 1.980 1.972 1.978 1.975 0.004
0.005 0.006 0.005 0.006 0.233 0.236 0.236
40 11.187 0.365 0.222 1.974 1.978 1.972 1.977 1.975 0.006
0.006 0.008 0.006 0.006 0.235 0.226 0.231
41 11.190 0.360 0.226 1.976 1.978 1.974 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.237
42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.007 0.232 0.223 0.230
43 11.187 0.365 0.222 1.974 1.978 1.973 1.978 1.976 0.006
0.005 0.008 0.005 0.006 0.232 0.224 0.234
44 11.200 0.388 0.210 1.977 1.979 1.975 1.979 1.973 0.006
0.006 0.008 0.006 0.006 0.232 0.228 0.228
45 11.184 0.364 0.222 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
46 11.194 0.368 0.220 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.233 0.231 0.231
47 11.194 0.390 0.208 1.973 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.219 0.225 0.237
48 11.199 0.328 0.259 1.977 1.975 1.972 1.981 1.976 0.006
0.005 0.007 0.005 0.004 0.241 0.235 0.229
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.170 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.233
63 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
64 11.173 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.169 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.157 0.321 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.224 0.231
67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.229
68 11.177 0.346 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.231
69 11.173 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.178 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.232 0.231
71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
72 11.173 0.345 0.228 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 1.994 0.498 0.034 0.178 0.259 0.175 0.113 0.058 0.120
0.132 0.097 0.054 0.128 0.147
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 25. Mean atomic displacement = 0.0288
* Maximum dynamic memory allocated = 1480 MB
siesta: ==============================
Begin CG move = 76
==============================
outcoor: Atomic coordinates (fractional):
0.48236003 0.42066916 0.37791993 1 1 O
0.48432103 0.92097417 0.37462330 1 2 O
0.98644259 0.15720270 0.37799009 1 3 O
0.99755394 0.65847042 0.37704966 1 4 O
0.65162178 0.17116900 0.37609290 1 5 O
0.63804955 0.67887680 0.38165149 1 6 O
0.82425170 0.42353439 0.37889105 1 7 O
0.81822995 0.91747352 0.37647553 1 8 O
0.14591220 0.43666882 0.37566486 1 9 O
0.15214914 0.91287891 0.37849228 1 10 O
0.31661049 0.17305376 0.37538166 1 11 O
0.31337260 0.66714480 0.38434797 1 12 O
0.65115512 0.33926567 0.36867891 2 13 Zn
0.65147025 0.83749747 0.36600559 2 14 Zn
0.98441787 0.32157565 0.37488902 2 15 Zn
0.98475522 0.83656233 0.36742810 2 16 Zn
0.31665822 0.33944531 0.36620685 2 17 Zn
0.31883263 0.83103436 0.36861350 2 18 Zn
0.48437458 0.08840833 0.36556385 2 19 Zn
0.48400267 0.58710931 0.36788790 2 20 Zn
0.15499234 0.07735797 0.36696842 2 21 Zn
-0.00896607 0.51156498 0.34468467 2 22 Zn
0.81604633 0.08548554 0.36581850 2 23 Zn
0.80086259 0.59252977 0.37842670 2 24 Zn
0.64826951 0.33747916 0.32492385 1 25 O
0.65358329 0.82979258 0.32306398 1 26 O
0.98669946 0.34465359 0.32495539 1 27 O
0.98448512 0.84088647 0.32435808 1 28 O
0.32053451 0.33067501 0.32339618 1 29 O
0.31647467 0.82754455 0.32463844 1 30 O
0.48671140 0.08248293 0.32190994 1 31 O
0.48475564 0.58435631 0.32436581 1 32 O
0.14970624 0.08389171 0.32301442 1 33 O
0.14005864 0.58507674 0.32076049 1 34 O
0.81815148 0.08951851 0.32223145 1 35 O
0.82484918 0.58444253 0.32448546 1 36 O
0.80849077 0.41352164 0.30895229 2 37 Zn
0.81657486 0.92209706 0.30948087 2 38 Zn
0.16151994 0.41214869 0.30801687 2 39 Zn
0.15330757 0.91537068 0.30975535 2 40 Zn
0.48381756 0.41789080 0.30974940 2 41 Zn
0.48364730 0.91265409 0.31042427 2 42 Zn
0.65000709 0.17146978 0.30887554 2 43 Zn
0.65158646 0.66303751 0.30945361 2 44 Zn
0.31813681 0.16396519 0.30907714 2 45 Zn
0.31752144 0.66353879 0.30883193 2 46 Zn
0.98553491 0.17351592 0.30950651 2 47 Zn
0.97503390 0.68394583 0.30691206 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16135257 0.59237897 0.38210400 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 77
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.8355 D
Electric field for dipole correction = 0.000000 -0.000000 0.002166 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.7067 -117981.5025 -117981.5851 0.0717 -5.1415
Dipole moment in unit cell = -0.0000 0.0000 -7.9587 D
Electric field for dipole correction = 0.000000 -0.000000 0.002200 Ry/Bohr/e
siesta: 2 -117983.2472 -117981.5546 -117981.6379 1.5998 -4.7072
Dipole moment in unit cell = -0.0000 0.0000 -7.8377 D
Electric field for dipole correction = 0.000000 -0.000000 0.002166 Ry/Bohr/e
siesta: 3 -117981.6980 -117981.5169 -117981.5469 0.0341 -5.1330
Dipole moment in unit cell = -0.0000 0.0000 -7.8411 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: 4 -117981.6975 -117981.5203 -117981.6027 0.0382 -5.1308
Dipole moment in unit cell = -0.0000 0.0000 -7.8587 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 5 -117981.6928 -117981.5367 -117981.6192 0.0264 -5.1284
Dipole moment in unit cell = -0.0000 0.0000 -7.9007 D
Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e
siesta: 6 -117981.6920 -117981.5936 -117981.6751 0.0234 -5.1086
Dipole moment in unit cell = -0.0000 0.0000 -7.8735 D
Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e
siesta: 7 -117981.6918 -117981.6059 -117981.6870 0.0209 -5.1087
Dipole moment in unit cell = -0.0000 0.0000 -7.7865 D
Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e
siesta: 8 -117981.6930 -117981.6439 -117981.7246 0.0352 -5.1129
Dipole moment in unit cell = -0.0000 0.0000 -7.7930 D
Electric field for dipole correction = 0.000000 -0.000000 0.002154 Ry/Bohr/e
siesta: 9 -117981.6926 -117981.6514 -117981.7322 0.0201 -5.1118
Dipole moment in unit cell = -0.0000 0.0000 -7.7696 D
Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e
siesta: 10 -117981.6911 -117981.6631 -117981.7439 0.0184 -5.1162
Dipole moment in unit cell = -0.0000 0.0000 -7.7625 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 11 -117981.6900 -117981.6666 -117981.7478 0.0174 -5.1205
Dipole moment in unit cell = -0.0000 0.0000 -7.7662 D
Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e
siesta: 12 -117981.6884 -117981.6727 -117981.7542 0.0166 -5.1235
Dipole moment in unit cell = -0.0000 0.0000 -7.7773 D
Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e
siesta: 13 -117981.6881 -117981.6741 -117981.7557 0.0154 -5.1233
Dipole moment in unit cell = -0.0000 0.0000 -7.7936 D
Electric field for dipole correction = 0.000000 -0.000000 0.002154 Ry/Bohr/e
siesta: 14 -117981.6877 -117981.6766 -117981.7581 0.0157 -5.1241
Dipole moment in unit cell = -0.0000 0.0000 -7.8056 D
Electric field for dipole correction = 0.000000 -0.000000 0.002157 Ry/Bohr/e
siesta: 15 -117981.6873 -117981.6781 -117981.7593 0.0086 -5.1245
Dipole moment in unit cell = -0.0000 0.0000 -7.8176 D
Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e
siesta: 16 -117981.6869 -117981.6791 -117981.7604 0.0032 -5.1240
Dipole moment in unit cell = -0.0000 0.0000 -7.8197 D
Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e
siesta: 17 -117981.6868 -117981.6801 -117981.7614 0.0054 -5.1240
Dipole moment in unit cell = -0.0000 0.0000 -7.8201 D
Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e
siesta: 18 -117981.6865 -117981.6821 -117981.7634 0.0019 -5.1235
Dipole moment in unit cell = -0.0000 0.0000 -7.8205 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 19 -117981.6863 -117981.6823 -117981.7639 0.0018 -5.1237
Dipole moment in unit cell = -0.0000 0.0000 -7.8211 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 20 -117981.6863 -117981.6820 -117981.7638 0.0015 -5.1237
Dipole moment in unit cell = -0.0000 0.0000 -7.8222 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 21 -117981.6862 -117981.6823 -117981.7641 0.0022 -5.1237
Dipole moment in unit cell = -0.0000 0.0000 -7.8211 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 22 -117981.6864 -117981.6838 -117981.7656 0.0011 -5.1239
Dipole moment in unit cell = -0.0000 0.0000 -7.8196 D
Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e
siesta: 23 -117981.6863 -117981.6845 -117981.7662 0.0011 -5.1243
Dipole moment in unit cell = -0.0000 0.0000 -7.8193 D
Electric field for dipole correction = 0.000000 -0.000000 0.002161 Ry/Bohr/e
siesta: 24 -117981.6864 -117981.6846 -117981.7664 0.0008 -5.1244
Dipole moment in unit cell = -0.0000 0.0000 -7.8203 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 25 -117981.6864 -117981.6850 -117981.7668 0.0005 -5.1242
Dipole moment in unit cell = -0.0000 0.0000 -7.8204 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 26 -117981.6863 -117981.6850 -117981.7667 0.0005 -5.1241
Dipole moment in unit cell = -0.0000 0.0000 -7.8205 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: 27 -117981.6864 -117981.6851 -117981.7668 0.0005 -5.1241
Dipole moment in unit cell = -0.0000 0.0000 -7.8204 D
Electric field for dipole correction = 0.000000 -0.000000 0.002162 Ry/Bohr/e
siesta: E_KS(eV) = -117981.6854
siesta: Atomic forces (eV/Ang):
1 -0.053491 0.076894 0.010005
2 -0.116745 0.076109 -0.076082
3 0.129824 -0.095821 0.100880
4 0.145031 -0.331153 0.157358
5 0.011620 -0.145126 -0.040669
6 0.105294 -0.044750 0.033362
7 0.255382 -0.132440 -0.338671
8 -0.063535 0.114998 -0.108801
9 -0.054990 0.612499 0.305853
10 0.047597 0.060478 -0.056435
11 -0.132693 -0.226784 -0.005328
12 0.097252 -0.203995 -0.224157
13 0.031869 -0.012597 -0.039823
14 -0.045125 0.095123 -0.038761
15 -0.121045 -0.168802 0.185829
16 0.092130 0.071345 -0.059647
17 0.342263 -0.149586 -0.078690
18 -0.104216 -0.087362 -0.133369
19 -0.015648 0.008005 0.104505
20 -0.182821 0.122865 0.062915
21 -0.043232 0.205078 0.123906
22 -0.144325 0.116288 0.198195
23 0.065379 -0.098976 0.019665
24 -0.122348 0.210422 0.132840
25 -0.006111 -0.322650 -0.173399
26 0.059260 0.055852 -0.070054
27 -0.164263 -0.054458 -0.013386
28 -0.223693 -0.166954 -0.067230
29 -0.079329 0.054835 0.021770
30 0.053722 0.049112 -0.053244
31 -0.067836 -0.019917 0.086354
32 -0.219795 0.124627 -0.020006
33 0.047395 0.086880 -0.016799
34 0.166288 -0.008104 0.047081
35 -0.016560 0.048087 0.072721
36 -0.066138 -0.092152 -0.159308
37 0.085997 -0.025089 -0.047915
38 0.037477 -0.145593 0.080481
39 -0.075712 0.144577 -0.094179
40 0.043627 0.053560 -0.062371
41 0.121940 0.137472 -0.054035
42 -0.001264 -0.065322 -0.050762
43 0.057220 0.084854 0.110371
44 0.075221 0.005991 -0.101828
45 -0.078718 -0.159351 -0.018334
46 -0.159279 -0.068166 0.193860
47 0.047080 -0.192568 0.002922
48 0.192479 -0.177035 0.131486
49 -0.039568 0.017321 0.283783
50 0.043367 -0.037997 0.278526
51 0.031032 -0.042897 -0.218073
52 -0.003484 -0.068672 0.400719
53 0.006667 0.060888 0.441453
54 -0.033184 -0.073956 0.480553
55 0.021828 0.147879 0.446005
56 0.076727 -0.115697 0.733626
57 0.014648 0.187767 0.598588
58 -0.102195 0.123056 -0.161628
59 -0.035745 0.067339 0.471210
60 -0.012271 -0.064984 0.520902
61 -0.018050 0.048679 0.112653
62 -0.076714 0.034559 -0.020190
63 -0.003263 -0.016379 0.149195
64 0.006744 0.061464 0.008061
65 0.031071 0.040182 0.115580
66 0.059671 0.046258 0.123747
67 0.054748 -0.136661 -0.146656
68 0.067785 0.025110 -0.053358
69 0.008192 -0.106425 -0.115559
70 0.005515 0.117942 -0.195448
71 -0.056745 -0.106647 -0.168735
72 -0.061461 0.029539 -0.001785
73 0.008144 0.005081 -0.040071
74 0.017353 -0.000149 0.001555
75 0.006077 0.008675 -0.058596
76 0.004189 0.007131 -0.022780
77 -0.009506 0.000565 -0.045206
78 -0.019999 0.004524 0.008463
79 -0.001702 0.018921 0.008931
80 -0.011068 -0.012856 -0.004214
81 -0.002728 0.025469 0.027001
82 0.000844 -0.010058 0.019319
83 0.007865 0.018090 0.016910
84 0.012699 -0.013929 0.007504
85 0.002083 0.024226 0.095515
86 -0.001129 0.045525 0.067798
87 0.004547 0.031657 0.109413
88 0.007396 0.045773 0.092761
89 -0.008705 0.023977 0.105674
90 -0.009195 0.043488 0.095388
91 0.007895 -0.025764 -0.109778
92 0.007132 -0.012370 -0.106979
93 -0.005455 -0.023286 -0.116612
94 -0.005437 -0.014633 -0.106949
95 -0.003554 -0.021265 -0.109620
96 -0.002345 -0.004989 -0.092756
97 -0.001601 0.024162 0.151841
98 -0.001632 0.018189 0.158545
99 -0.000345 0.026264 0.156825
100 0.000535 0.020350 0.161505
101 0.002465 0.024026 0.152653
102 0.002502 0.018814 0.158279
103 0.003475 -0.015836 0.018314
104 0.003541 -0.019111 0.014590
105 -0.001043 -0.016311 0.013395
106 -0.000633 -0.019684 0.009637
107 -0.001978 -0.014150 0.018594
108 -0.001732 -0.018124 0.015243
109 -0.000166 -0.171498 -0.166756
110 0.000574 -0.169246 -0.170831
111 0.001811 -0.170390 -0.168313
112 0.001065 -0.167658 -0.172398
113 -0.002693 -0.169546 -0.169378
114 -0.002562 -0.168781 -0.172223
115 -0.000634 0.067447 -0.204576
116 -0.000987 0.072476 -0.203933
117 -0.001869 0.066935 -0.201890
118 -0.002039 0.070210 -0.203336
119 0.002190 0.064547 -0.203453
120 0.001166 0.072080 -0.201989
121 -0.000123 0.067748 -0.342489
122 -0.000310 0.065978 -0.339204
123 0.000606 0.068665 -0.336499
124 0.000756 0.066922 -0.335632
125 -0.000549 0.067291 -0.349897
126 -0.000224 0.064523 -0.350240
127 -0.000016 -0.029992 -0.205377
128 -0.000017 -0.030663 -0.207601
129 0.000118 -0.030772 -0.210304
130 0.000040 -0.031014 -0.209842
131 -0.000090 -0.028774 -0.197030
132 -0.000086 -0.028975 -0.196015
133 -0.125241 -0.166296 -0.350258
----------------------------------------
Tot -0.182572 -0.697521 -0.935126
----------------------------------------
Max 0.733626
Res 0.136460 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.612499 constrained
Stress-tensor-Voigt (kbar): -18.68 -18.24 -8.34 0.01 -0.19 -0.02
(Free)E + p*V (eV/cell) -117931.8503
Target enthalpy (eV/cell) -117981.7672
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.850 -0.028 1.633 1.895 1.671 -0.077 -0.140 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.026 1.643 1.877 1.655 -0.077 -0.133 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.766 1.845 -0.028 1.654 1.930 1.625 -0.070 -0.140 -0.080
0.007 0.006 0.004 0.006 0.007
4 6.776 1.812 -0.021 1.722 1.807 1.714 -0.094 -0.098 -0.092
0.008 0.005 0.003 0.005 0.005
5 6.733 1.850 -0.026 1.646 1.894 1.625 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.767 1.853 -0.031 1.637 1.903 1.662 -0.077 -0.135 -0.073
0.007 0.006 0.004 0.006 0.007
7 6.780 1.850 -0.033 1.645 1.915 1.681 -0.077 -0.140 -0.089
0.006 0.006 0.003 0.006 0.007
8 6.740 1.852 -0.027 1.655 1.885 1.633 -0.080 -0.134 -0.072
0.007 0.006 0.004 0.006 0.006
9 6.778 1.810 -0.021 1.715 1.814 1.718 -0.093 -0.100 -0.092
0.004 0.005 0.003 0.005 0.010
10 6.752 1.852 -0.028 1.681 1.884 1.627 -0.080 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.733 1.850 -0.026 1.651 1.892 1.624 -0.074 -0.135 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.780 1.805 -0.013 1.699 1.785 1.734 -0.077 -0.088 -0.092
0.008 0.004 0.004 0.005 0.005
25 6.800 1.862 -0.043 1.753 1.749 1.747 -0.100 -0.107 -0.095
0.006 0.008 0.006 0.008 0.006
26 6.797 1.860 -0.041 1.744 1.754 1.755 -0.099 -0.107 -0.101
0.006 0.008 0.005 0.008 0.007
27 6.802 1.883 -0.054 1.722 1.783 1.757 -0.107 -0.114 -0.104
0.009 0.006 0.007 0.006 0.006
28 6.805 1.861 -0.043 1.760 1.746 1.753 -0.098 -0.107 -0.101
0.007 0.007 0.006 0.008 0.006
29 6.813 1.861 -0.044 1.756 1.758 1.757 -0.102 -0.108 -0.099
0.007 0.008 0.006 0.008 0.007
30 6.785 1.858 -0.038 1.746 1.738 1.747 -0.098 -0.103 -0.098
0.006 0.007 0.005 0.007 0.006
31 6.801 1.860 -0.042 1.751 1.755 1.751 -0.100 -0.109 -0.099
0.007 0.008 0.005 0.007 0.007
32 6.795 1.859 -0.040 1.755 1.750 1.742 -0.100 -0.105 -0.097
0.007 0.007 0.006 0.007 0.006
33 6.791 1.859 -0.040 1.748 1.754 1.739 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.794 1.872 -0.048 1.740 1.801 1.714 -0.103 -0.112 -0.102
0.007 0.006 0.005 0.005 0.008
35 6.804 1.860 -0.042 1.748 1.764 1.750 -0.099 -0.110 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.801 1.882 -0.053 1.747 1.791 1.722 -0.105 -0.114 -0.103
0.007 0.006 0.007 0.006 0.008
49 6.823 1.856 -0.043 1.770 1.751 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.770 1.752 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.832 1.856 -0.045 1.777 1.756 1.770 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.813 1.855 -0.041 1.764 1.752 1.758 -0.103 -0.105 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.758 1.757 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.811 1.856 -0.041 1.758 1.756 1.758 -0.102 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.831 1.857 -0.045 1.768 1.759 1.774 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.757 1.759 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.817 1.856 -0.042 1.760 1.758 1.763 -0.103 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.136 0.334 0.236 1.963 1.979 1.967 1.978 1.954 0.010
0.008 0.009 0.008 0.010 0.228 0.227 0.227
14 11.132 0.305 0.258 1.960 1.970 1.962 1.971 1.952 0.010
0.009 0.011 0.010 0.010 0.230 0.239 0.235
15 11.184 0.388 0.238 1.966 1.979 1.969 1.989 1.961 0.010
0.006 0.006 0.003 0.008 0.241 0.213 0.207
16 11.124 0.318 0.248 1.957 1.980 1.966 1.974 1.965 0.009
0.007 0.010 0.009 0.010 0.211 0.229 0.232
17 11.130 0.321 0.244 1.965 1.975 1.967 1.978 1.961 0.009
0.008 0.009 0.007 0.009 0.229 0.229 0.217
18 11.122 0.314 0.250 1.955 1.977 1.965 1.975 1.965 0.010
0.008 0.010 0.009 0.010 0.216 0.231 0.228
19 11.132 0.322 0.248 1.950 1.973 1.961 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.232 0.233 0.231
20 11.143 0.320 0.248 1.972 1.973 1.972 1.977 1.959 0.008
0.008 0.010 0.007 0.009 0.227 0.234 0.218
21 11.140 0.329 0.244 1.945 1.973 1.965 1.976 1.966 0.010
0.009 0.011 0.009 0.011 0.234 0.234 0.225
22 11.120 0.006 0.451 1.978 1.978 1.984 1.975 1.978 0.006
0.005 0.003 0.005 0.007 0.252 0.238 0.255
23 11.136 0.318 0.250 1.951 1.974 1.966 1.971 1.961 0.010
0.009 0.011 0.009 0.011 0.232 0.235 0.229
24 11.187 0.401 0.239 1.965 1.987 1.967 1.983 1.962 0.009
0.004 0.005 0.004 0.010 0.223 0.203 0.224
37 11.215 0.359 0.242 1.976 1.980 1.974 1.977 1.976 0.004
0.005 0.007 0.005 0.005 0.232 0.234 0.239
38 11.180 0.358 0.225 1.974 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.235 0.225 0.228
39 11.197 0.324 0.260 1.976 1.980 1.972 1.978 1.976 0.004
0.004 0.006 0.005 0.006 0.234 0.235 0.237
40 11.186 0.366 0.221 1.974 1.978 1.972 1.977 1.975 0.006
0.006 0.008 0.006 0.006 0.235 0.226 0.231
41 11.188 0.355 0.229 1.976 1.977 1.974 1.978 1.974 0.005
0.006 0.007 0.005 0.006 0.232 0.227 0.237
42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.007 0.232 0.223 0.230
43 11.188 0.369 0.220 1.974 1.978 1.973 1.978 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.234
44 11.196 0.379 0.214 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.229 0.228
45 11.184 0.365 0.221 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
46 11.194 0.370 0.218 1.976 1.979 1.975 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.233 0.230 0.230
47 11.192 0.385 0.210 1.973 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.220 0.225 0.237
48 11.200 0.329 0.258 1.977 1.975 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.241 0.234 0.230
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.169 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.232
64 11.173 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.169 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.159 0.322 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.225 0.231
67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.229
68 11.176 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.231
69 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.177 0.339 0.235 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
71 11.177 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.228
72 11.173 0.344 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.006 0.495 0.034 0.175 0.265 0.173 0.115 0.057 0.122
0.136 0.101 0.056 0.130 0.148
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1484 MB
siesta: ==============================
Begin CG move = 77
==============================
outcoor: Atomic coordinates (fractional):
0.48167163 0.41994458 0.37818219 1 1 O
0.48451711 0.92014150 0.37493665 1 2 O
0.98589688 0.15503055 0.37922931 1 3 O
0.99573473 0.66020402 0.37725559 1 4 O
0.65221823 0.17251894 0.37609532 1 5 O
0.63582288 0.67912144 0.38195497 1 6 O
0.82816172 0.42426335 0.37780994 1 7 O
0.81744981 0.91597973 0.37662268 1 8 O
0.14250691 0.43275021 0.37672960 1 9 O
0.15223559 0.91247724 0.37836474 1 10 O
0.31817234 0.17434166 0.37537746 1 11 O
0.30997161 0.66491542 0.38308516 1 12 O
0.65188351 0.33989718 0.36842128 2 13 Zn
0.65176334 0.83659789 0.36548978 2 14 Zn
0.99056472 0.31638690 0.37695378 2 15 Zn
0.98437042 0.83664838 0.36726086 2 16 Zn
0.31632122 0.33976290 0.36653878 2 17 Zn
0.31897714 0.83144122 0.36820805 2 18 Zn
0.48516219 0.08873302 0.36558538 2 19 Zn
0.48377476 0.58604850 0.36720182 2 20 Zn
0.15726399 0.07653789 0.36678994 2 21 Zn
-0.01694369 0.50994255 0.34507049 2 22 Zn
0.81492379 0.08419602 0.36593213 2 23 Zn
0.80035091 0.59334223 0.37991512 2 24 Zn
0.64688827 0.33967204 0.32520760 1 25 O
0.65316170 0.83039602 0.32296403 1 26 O
0.98531363 0.34358453 0.32465544 1 27 O
0.98515214 0.83995367 0.32410057 1 28 O
0.32130295 0.33088648 0.32350041 1 29 O
0.31637417 0.82680979 0.32422919 1 30 O
0.48751689 0.08307249 0.32186616 1 31 O
0.48723287 0.58443904 0.32445651 1 32 O
0.14940952 0.08500742 0.32303724 1 33 O
0.14120700 0.58493966 0.32249965 1 34 O
0.81858608 0.08916570 0.32206166 1 35 O
0.82403358 0.58569379 0.32372062 1 36 O
0.80624367 0.41423891 0.30887364 2 37 Zn
0.81738390 0.92120328 0.30935797 2 38 Zn
0.16112009 0.41048222 0.30823994 2 39 Zn
0.15289187 0.91615304 0.30972974 2 40 Zn
0.48333134 0.42016136 0.30978287 2 41 Zn
0.48332205 0.91300993 0.31026835 2 42 Zn
0.65084326 0.17209708 0.30891436 2 43 Zn
0.65258641 0.66354202 0.30927417 2 44 Zn
0.31813258 0.16408227 0.30900780 2 45 Zn
0.31723439 0.66207823 0.30876641 2 46 Zn
0.98481401 0.17433146 0.30951440 2 47 Zn
0.97353646 0.68148345 0.30677656 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15746586 0.58983033 0.38067538 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 78
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3806 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.7710 -117981.3995 -117981.4812 0.0610 -5.1909
Dipole moment in unit cell = -0.0000 0.0000 -36.1240 D
Electric field for dipole correction = 0.000000 -0.000000 0.009985 Ry/Bohr/e
siesta: 2 -118134.6922 -117977.6558 -117977.7464 2.9500 -2.3768
Dipole moment in unit cell = -0.0000 0.0000 -7.6793 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 3 -117981.7269 -117981.3905 -117981.4874 0.0615 -5.1691
Dipole moment in unit cell = -0.0000 0.0000 -7.7794 D
Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e
siesta: 4 -117981.7193 -117981.3888 -117981.4762 0.0519 -5.1595
Dipole moment in unit cell = -0.0000 0.0000 -7.9554 D
Electric field for dipole correction = 0.000000 -0.000000 0.002199 Ry/Bohr/e
siesta: 5 -117981.7082 -117981.3912 -117981.4755 0.0480 -5.1366
Dipole moment in unit cell = -0.0000 0.0000 -7.9396 D
Electric field for dipole correction = 0.000000 -0.000000 0.002195 Ry/Bohr/e
siesta: 6 -117981.7041 -117981.3970 -117981.4771 0.0464 -5.1373
Dipole moment in unit cell = -0.0000 0.0000 -7.7257 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 7 -117981.6931 -117981.4460 -117981.5265 0.0340 -5.1514
Dipole moment in unit cell = -0.0000 0.0000 -7.9790 D
Electric field for dipole correction = 0.000000 -0.000000 0.002205 Ry/Bohr/e
siesta: 8 -117981.6901 -117981.4569 -117981.5417 0.0294 -5.1202
Dipole moment in unit cell = -0.0000 0.0000 -8.0838 D
Electric field for dipole correction = 0.000000 -0.000000 0.002234 Ry/Bohr/e
siesta: 9 -117981.6945 -117981.4786 -117981.5569 0.0319 -5.1066
Dipole moment in unit cell = -0.0000 0.0000 -8.0267 D
Electric field for dipole correction = 0.000000 -0.000000 0.002219 Ry/Bohr/e
siesta: 10 -117981.6961 -117981.4987 -117981.5743 0.0377 -5.1119
Dipole moment in unit cell = -0.0000 0.0000 -7.8850 D
Electric field for dipole correction = 0.000000 -0.000000 0.002179 Ry/Bohr/e
siesta: 11 -117981.6885 -117981.5256 -117981.6024 0.0240 -5.1290
Dipole moment in unit cell = -0.0000 0.0000 -7.8656 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 12 -117981.6867 -117981.5326 -117981.6119 0.0142 -5.1313
Dipole moment in unit cell = -0.0000 0.0000 -7.7919 D
Electric field for dipole correction = 0.000000 -0.000000 0.002154 Ry/Bohr/e
siesta: 13 -117981.6852 -117981.5485 -117981.6280 0.0257 -5.1408
Dipole moment in unit cell = -0.0000 0.0000 -7.7681 D
Electric field for dipole correction = 0.000000 -0.000000 0.002147 Ry/Bohr/e
siesta: 14 -117981.6840 -117981.5536 -117981.6340 0.0159 -5.1433
Dipole moment in unit cell = -0.0000 0.0000 -7.8273 D
Electric field for dipole correction = 0.000000 -0.000000 0.002163 Ry/Bohr/e
siesta: 15 -117981.6818 -117981.5686 -117981.6499 0.0082 -5.1384
Dipole moment in unit cell = -0.0000 0.0000 -7.8467 D
Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e
siesta: 16 -117981.6802 -117981.5835 -117981.6636 0.0088 -5.1378
Dipole moment in unit cell = -0.0000 0.0000 -7.8617 D
Electric field for dipole correction = 0.000000 -0.000000 0.002173 Ry/Bohr/e
siesta: 17 -117981.6799 -117981.5982 -117981.6788 0.0050 -5.1374
Dipole moment in unit cell = -0.0000 0.0000 -7.8897 D
Electric field for dipole correction = 0.000000 -0.000000 0.002181 Ry/Bohr/e
siesta: 18 -117981.6797 -117981.6086 -117981.6888 0.0041 -5.1347
Dipole moment in unit cell = -0.0000 0.0000 -7.8809 D
Electric field for dipole correction = 0.000000 -0.000000 0.002178 Ry/Bohr/e
siesta: 19 -117981.6792 -117981.6158 -117981.6957 0.0040 -5.1361
Dipole moment in unit cell = -0.0000 0.0000 -7.8990 D
Electric field for dipole correction = 0.000000 -0.000000 0.002183 Ry/Bohr/e
siesta: 20 -117981.6792 -117981.6236 -117981.7038 0.0075 -5.1346
Dipole moment in unit cell = -0.0000 0.0000 -7.9250 D
Electric field for dipole correction = 0.000000 -0.000000 0.002190 Ry/Bohr/e
siesta: 21 -117981.6793 -117981.6370 -117981.7169 0.0039 -5.1317
Dipole moment in unit cell = -0.0000 0.0000 -7.9082 D
Electric field for dipole correction = 0.000000 -0.000000 0.002186 Ry/Bohr/e
siesta: 22 -117981.6789 -117981.6445 -117981.7241 0.0012 -5.1341
Dipole moment in unit cell = -0.0000 0.0000 -7.9121 D
Electric field for dipole correction = 0.000000 -0.000000 0.002187 Ry/Bohr/e
siesta: 23 -117981.6789 -117981.6438 -117981.7239 0.0012 -5.1336
Dipole moment in unit cell = -0.0000 0.0000 -7.9126 D
Electric field for dipole correction = 0.000000 -0.000000 0.002187 Ry/Bohr/e
siesta: 24 -117981.6789 -117981.6440 -117981.7240 0.0012 -5.1337
Dipole moment in unit cell = -0.0000 0.0000 -7.9034 D
Electric field for dipole correction = 0.000000 -0.000000 0.002185 Ry/Bohr/e
siesta: 25 -117981.6788 -117981.6460 -117981.7260 0.0011 -5.1348
Dipole moment in unit cell = -0.0000 0.0000 -7.9057 D
Electric field for dipole correction = 0.000000 -0.000000 0.002185 Ry/Bohr/e
siesta: 26 -117981.6789 -117981.6477 -117981.7279 0.0010 -5.1346
Dipole moment in unit cell = -0.0000 0.0000 -7.9026 D
Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e
siesta: 27 -117981.6788 -117981.6496 -117981.7297 0.0010 -5.1349
Dipole moment in unit cell = -0.0000 0.0000 -7.9025 D
Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e
siesta: 28 -117981.6789 -117981.6520 -117981.7321 0.0009 -5.1348
Dipole moment in unit cell = -0.0000 0.0000 -7.9020 D
Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e
siesta: 29 -117981.6788 -117981.6581 -117981.7382 0.0010 -5.1349
Dipole moment in unit cell = -0.0000 0.0000 -7.9040 D
Electric field for dipole correction = 0.000000 -0.000000 0.002185 Ry/Bohr/e
siesta: 30 -117981.6789 -117981.6622 -117981.7423 0.0010 -5.1348
Dipole moment in unit cell = -0.0000 0.0000 -7.9012 D
Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e
siesta: 31 -117981.6789 -117981.6680 -117981.7481 0.0009 -5.1350
Dipole moment in unit cell = -0.0000 0.0000 -7.9017 D
Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e
siesta: 32 -117981.6789 -117981.6687 -117981.7488 0.0009 -5.1349
Dipole moment in unit cell = -0.0000 0.0000 -7.9003 D
Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e
siesta: 33 -117981.6789 -117981.6723 -117981.7523 0.0004 -5.1350
Dipole moment in unit cell = -0.0000 0.0000 -7.9010 D
Electric field for dipole correction = 0.000000 -0.000000 0.002184 Ry/Bohr/e
siesta: E_KS(eV) = -117981.6725
siesta: Atomic forces (eV/Ang):
1 0.155324 0.199213 -0.021837
2 -0.073838 0.239117 -0.153532
3 0.191282 -0.899117 -0.052012
4 -0.015396 -0.512195 0.158212
5 0.001868 -0.270044 -0.038172
6 0.181800 -0.180808 -0.011915
7 0.353662 -0.140019 -0.310412
8 -0.015194 0.187472 -0.137562
9 0.201188 0.743467 0.104542
10 0.032052 0.080689 -0.070788
11 -0.309385 -0.494967 0.024883
12 0.085405 -0.227366 -0.336345
13 -0.016751 0.086957 -0.029498
14 -0.205677 0.163912 0.213366
15 -0.471846 0.978145 0.040407
16 0.183392 0.100679 -0.066440
17 0.300895 -0.039504 -0.094300
18 -0.136957 -0.318014 -0.163186
19 -0.036673 -0.158847 0.115919
20 -0.221837 0.255422 0.478784
21 -0.035322 0.443271 0.179785
22 -0.173327 -0.386732 0.018400
23 0.243862 -0.104368 -0.005422
24 -0.261133 0.361745 0.450706
25 0.009826 -0.600951 -0.286221
26 0.079581 0.015018 -0.134378
27 -0.118096 0.138670 -0.039884
28 -0.284583 -0.231607 -0.038923
29 -0.067707 0.059675 0.054952
30 0.074618 0.122895 -0.030920
31 -0.123399 -0.051453 0.110853
32 -0.437049 0.315406 -0.175555
33 0.068047 0.028400 0.004720
34 -0.067733 -0.217415 0.044403
35 -0.080849 -0.007793 0.197453
36 -0.156076 -0.244740 -0.001029
37 0.439896 -0.148691 -0.074125
38 -0.026345 0.047858 0.145863
39 -0.197034 0.540274 0.038220
40 0.083741 0.090193 -0.064641
41 0.087743 -0.105078 -0.138613
42 0.001870 -0.076462 -0.094746
43 -0.033272 0.078051 0.122114
44 -0.100525 0.053436 -0.086155
45 -0.018414 -0.124699 0.024252
46 -0.135716 0.140480 0.305428
47 0.122950 -0.176410 -0.045033
48 0.684343 0.039465 0.259129
49 -0.062080 0.028132 0.241300
50 0.039321 -0.055811 0.229416
51 0.047749 0.004385 -0.082533
52 -0.001859 -0.058425 0.373190
53 0.005766 0.081527 0.455894
54 -0.030733 -0.071215 0.436569
55 0.024141 0.166839 0.465382
56 0.071580 -0.103662 0.689527
57 0.016243 0.177740 0.559721
58 -0.053905 0.095423 -0.199452
59 -0.033592 0.068142 0.462560
60 -0.025021 -0.105609 0.554909
61 -0.005110 0.056448 0.120107
62 -0.087422 0.012889 -0.040219
63 0.000884 -0.010925 0.148807
64 0.016997 0.052231 -0.018989
65 0.013858 0.041733 0.116392
66 0.061069 0.023942 0.077863
67 0.054822 -0.134099 -0.142106
68 0.057340 0.044844 -0.043736
69 0.002289 -0.118109 -0.093252
70 0.017270 0.136619 -0.191378
71 -0.055234 -0.109893 -0.178923
72 -0.061999 0.039370 -0.015399
73 0.005595 0.002391 -0.042256
74 0.018499 0.003724 0.007540
75 0.006109 0.008252 -0.056232
76 0.002994 0.010308 -0.016463
77 -0.006618 -0.000111 -0.050083
78 -0.019453 0.007892 0.015411
79 -0.001220 0.019861 0.011746
80 -0.010126 -0.018084 0.002383
81 -0.002031 0.029335 0.025107
82 0.000673 -0.015465 0.024443
83 0.005403 0.019380 0.016422
84 0.011902 -0.015452 0.009962
85 0.002378 0.023648 0.098681
86 -0.001893 0.046296 0.061946
87 0.002731 0.030245 0.108134
88 0.007912 0.046335 0.086623
89 -0.007169 0.023846 0.105220
90 -0.008825 0.044904 0.091968
91 0.006357 -0.028828 -0.111300
92 0.006654 -0.008870 -0.107295
93 -0.004786 -0.026003 -0.117039
94 -0.006127 -0.012115 -0.107984
95 -0.002604 -0.023515 -0.111380
96 -0.001131 -0.003783 -0.094576
97 -0.001305 0.024453 0.152031
98 -0.001733 0.018006 0.160187
99 -0.000422 0.026396 0.156560
100 0.000692 0.020128 0.162979
101 0.002211 0.024155 0.152712
102 0.002397 0.018549 0.159614
103 0.003323 -0.015284 0.018990
104 0.003641 -0.019717 0.014964
105 -0.001228 -0.015747 0.014398
106 -0.000892 -0.020094 0.010497
107 -0.001711 -0.013582 0.019554
108 -0.001626 -0.018856 0.015982
109 -0.000078 -0.171109 -0.167009
110 0.000660 -0.169349 -0.171681
111 0.001661 -0.169998 -0.168213
112 0.001003 -0.167755 -0.173384
113 -0.002608 -0.169271 -0.169353
114 -0.002563 -0.168940 -0.173029
115 -0.000707 0.066936 -0.204680
116 -0.001081 0.072650 -0.204449
117 -0.001755 0.066463 -0.202110
118 -0.001877 0.070336 -0.203699
119 0.002180 0.064072 -0.203874
120 0.001131 0.072210 -0.202601
121 -0.000144 0.067840 -0.342407
122 -0.000333 0.065979 -0.338918
123 0.000598 0.068745 -0.336436
124 0.000752 0.066862 -0.335381
125 -0.000513 0.067396 -0.349803
126 -0.000202 0.064488 -0.349989
127 -0.000019 -0.029993 -0.205430
128 -0.000014 -0.030682 -0.207643
129 0.000113 -0.030783 -0.210352
130 0.000034 -0.031049 -0.209883
131 -0.000088 -0.028784 -0.197072
132 -0.000089 -0.028997 -0.196062
133 0.315608 0.084167 -0.347501
----------------------------------------
Tot 0.095826 -0.050820 -0.665113
----------------------------------------
Max 0.978145
Res 0.181255 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.978145 constrained
Stress-tensor-Voigt (kbar): -18.29 -17.95 -8.22 -0.36 -0.23 -0.18
(Free)E + p*V (eV/cell) -117932.7210
Target enthalpy (eV/cell) -117981.7526
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.748 1.851 -0.028 1.628 1.894 1.668 -0.077 -0.139 -0.078
0.006 0.006 0.004 0.006 0.006
2 6.730 1.848 -0.025 1.642 1.868 1.652 -0.076 -0.132 -0.076
0.006 0.006 0.004 0.006 0.007
3 6.763 1.847 -0.028 1.649 1.925 1.626 -0.065 -0.138 -0.082
0.007 0.006 0.004 0.005 0.007
4 6.778 1.810 -0.020 1.716 1.812 1.717 -0.092 -0.099 -0.092
0.008 0.006 0.003 0.004 0.005
5 6.734 1.851 -0.026 1.647 1.892 1.627 -0.075 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.759 1.855 -0.031 1.633 1.896 1.660 -0.077 -0.133 -0.074
0.006 0.006 0.004 0.006 0.007
7 6.776 1.855 -0.036 1.646 1.898 1.691 -0.080 -0.134 -0.094
0.006 0.006 0.003 0.006 0.007
8 6.740 1.853 -0.028 1.658 1.881 1.632 -0.080 -0.134 -0.072
0.007 0.006 0.004 0.006 0.006
9 6.780 1.805 -0.019 1.707 1.825 1.719 -0.091 -0.102 -0.091
0.004 0.005 0.003 0.005 0.010
10 6.749 1.852 -0.028 1.681 1.878 1.626 -0.079 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.735 1.849 -0.026 1.650 1.894 1.627 -0.074 -0.135 -0.078
0.006 0.006 0.004 0.006 0.007
12 6.772 1.800 -0.010 1.690 1.792 1.729 -0.075 -0.089 -0.090
0.008 0.004 0.004 0.005 0.005
25 6.801 1.862 -0.043 1.756 1.746 1.750 -0.102 -0.107 -0.095
0.006 0.008 0.006 0.008 0.006
26 6.801 1.860 -0.042 1.748 1.753 1.756 -0.101 -0.107 -0.102
0.006 0.008 0.005 0.008 0.007
27 6.799 1.882 -0.052 1.714 1.794 1.748 -0.104 -0.114 -0.102
0.009 0.006 0.007 0.006 0.006
28 6.804 1.860 -0.042 1.761 1.747 1.750 -0.099 -0.107 -0.100
0.006 0.007 0.006 0.008 0.006
29 6.809 1.861 -0.043 1.753 1.756 1.755 -0.102 -0.108 -0.098
0.007 0.008 0.006 0.008 0.007
30 6.784 1.858 -0.038 1.744 1.741 1.746 -0.098 -0.104 -0.098
0.006 0.007 0.005 0.007 0.006
31 6.799 1.860 -0.041 1.750 1.755 1.750 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.007
32 6.803 1.859 -0.042 1.759 1.751 1.749 -0.101 -0.105 -0.100
0.007 0.008 0.006 0.008 0.006
33 6.792 1.859 -0.040 1.749 1.754 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.772 1.874 -0.046 1.743 1.769 1.706 -0.102 -0.102 -0.099
0.006 0.005 0.005 0.005 0.007
35 6.803 1.860 -0.042 1.746 1.766 1.748 -0.099 -0.110 -0.099
0.006 0.008 0.005 0.007 0.007
36 6.812 1.880 -0.054 1.748 1.805 1.724 -0.106 -0.117 -0.103
0.007 0.006 0.007 0.006 0.008
49 6.824 1.856 -0.043 1.770 1.752 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.822 1.855 -0.042 1.771 1.753 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.830 1.856 -0.044 1.774 1.755 1.770 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.768 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.817 1.854 -0.042 1.765 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
54 6.814 1.855 -0.041 1.765 1.753 1.759 -0.103 -0.105 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.757 1.757 1.764 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.813 1.856 -0.041 1.759 1.757 1.759 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.832 1.857 -0.045 1.770 1.759 1.775 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.041 1.758 1.759 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.816 1.856 -0.042 1.761 1.756 1.763 -0.103 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.135 0.335 0.234 1.963 1.979 1.967 1.978 1.953 0.010
0.007 0.009 0.008 0.010 0.228 0.226 0.226
14 11.133 0.302 0.260 1.961 1.969 1.962 1.970 1.954 0.010
0.009 0.011 0.010 0.010 0.231 0.240 0.236
15 11.169 0.390 0.240 1.964 1.980 1.967 1.990 1.959 0.011
0.007 0.005 0.003 0.008 0.235 0.206 0.204
16 11.120 0.314 0.249 1.957 1.980 1.966 1.974 1.964 0.009
0.007 0.010 0.009 0.010 0.212 0.229 0.232
17 11.128 0.316 0.248 1.965 1.975 1.967 1.978 1.959 0.010
0.008 0.009 0.007 0.009 0.229 0.230 0.218
18 11.125 0.317 0.249 1.955 1.977 1.965 1.974 1.964 0.010
0.008 0.010 0.009 0.010 0.218 0.231 0.228
19 11.137 0.328 0.245 1.951 1.974 1.962 1.974 1.958 0.011
0.009 0.011 0.009 0.011 0.232 0.232 0.231
20 11.143 0.318 0.249 1.973 1.971 1.972 1.976 1.959 0.008
0.008 0.010 0.007 0.009 0.227 0.234 0.220
21 11.150 0.337 0.241 1.948 1.973 1.966 1.975 1.967 0.010
0.009 0.010 0.008 0.010 0.235 0.234 0.225
22 11.118 0.013 0.445 1.977 1.978 1.983 1.975 1.978 0.007
0.005 0.003 0.006 0.007 0.251 0.237 0.253
23 11.142 0.326 0.246 1.951 1.973 1.967 1.972 1.963 0.010
0.009 0.011 0.009 0.010 0.231 0.235 0.229
24 11.190 0.415 0.235 1.965 1.988 1.966 1.984 1.963 0.009
0.004 0.004 0.004 0.010 0.221 0.195 0.225
37 11.215 0.349 0.249 1.976 1.980 1.974 1.976 1.976 0.004
0.005 0.007 0.005 0.005 0.232 0.235 0.242
38 11.181 0.358 0.225 1.974 1.979 1.972 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.228
39 11.208 0.341 0.251 1.976 1.980 1.973 1.978 1.976 0.004
0.004 0.006 0.005 0.006 0.234 0.235 0.240
40 11.186 0.368 0.220 1.973 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.234 0.225 0.232
41 11.185 0.347 0.234 1.976 1.977 1.974 1.978 1.974 0.005
0.006 0.007 0.005 0.006 0.232 0.227 0.238
42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.007 0.232 0.223 0.230
43 11.191 0.375 0.216 1.974 1.978 1.973 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.234
44 11.190 0.365 0.221 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.230 0.228
45 11.185 0.367 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
46 11.196 0.376 0.215 1.977 1.979 1.975 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.233 0.229 0.228
47 11.190 0.378 0.213 1.972 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.223 0.226 0.236
48 11.200 0.331 0.257 1.977 1.976 1.972 1.980 1.976 0.005
0.005 0.007 0.005 0.004 0.241 0.234 0.230
61 11.167 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.169 0.326 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.234
65 11.169 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.161 0.324 0.239 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.226 0.231
67 11.174 0.340 0.233 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
68 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
69 11.172 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
70 11.176 0.338 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
71 11.178 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.228
72 11.173 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.032 0.494 0.034 0.171 0.275 0.172 0.118 0.055 0.126
0.142 0.105 0.060 0.131 0.151
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1487 MB
siesta: ==============================
Begin CG move = 78
==============================
outcoor: Atomic coordinates (fractional):
0.48206478 0.42035840 0.37803241 1 1 O
0.48440513 0.92061705 0.37475769 1 2 O
0.98620854 0.15627109 0.37852157 1 3 O
0.99677370 0.65921394 0.37713798 1 4 O
0.65187759 0.17174797 0.37609394 1 5 O
0.63709455 0.67898173 0.38178165 1 6 O
0.82592866 0.42384704 0.37842737 1 7 O
0.81789536 0.91683285 0.37653864 1 8 O
0.14445171 0.43498817 0.37612151 1 9 O
0.15218622 0.91270664 0.37843758 1 10 O
0.31728035 0.17360613 0.37537986 1 11 O
0.31191395 0.66618865 0.38380636 1 12 O
0.65146751 0.33953652 0.36856841 2 13 Zn
0.65159595 0.83711165 0.36578436 2 14 Zn
0.98705419 0.31935026 0.37577457 2 15 Zn
0.98459018 0.83659923 0.36735637 2 16 Zn
0.31651369 0.33958152 0.36634921 2 17 Zn
0.31889461 0.83120886 0.36843961 2 18 Zn
0.48471238 0.08854759 0.36557308 2 19 Zn
0.48390492 0.58665434 0.36759365 2 20 Zn
0.15596663 0.07700625 0.36689188 2 21 Zn
-0.01238758 0.51086914 0.34485015 2 22 Zn
0.81556488 0.08493248 0.36586723 2 23 Zn
0.80064314 0.59287822 0.37906507 2 24 Zn
0.64767711 0.33841966 0.32504554 1 25 O
0.65340247 0.83005139 0.32302112 1 26 O
0.98610509 0.34419509 0.32482674 1 27 O
0.98477120 0.84048640 0.32424763 1 28 O
0.32086409 0.33076571 0.32344088 1 29 O
0.31643157 0.82722942 0.32446292 1 30 O
0.48705687 0.08273579 0.32189116 1 31 O
0.48581809 0.58439179 0.32440471 1 32 O
0.14957898 0.08437022 0.32302421 1 33 O
0.14055116 0.58501795 0.32150639 1 34 O
0.81833788 0.08936720 0.32215863 1 35 O
0.82449938 0.58497918 0.32415743 1 36 O
0.80752701 0.41382927 0.30891856 2 37 Zn
0.81692185 0.92171373 0.30942816 2 38 Zn
0.16134845 0.41143396 0.30811255 2 39 Zn
0.15312928 0.91570622 0.30974437 2 40 Zn
0.48360903 0.41886462 0.30976375 2 41 Zn
0.48350781 0.91280670 0.31035740 2 42 Zn
0.65036572 0.17173882 0.30889219 2 43 Zn
0.65201533 0.66325389 0.30937665 2 44 Zn
0.31813499 0.16401540 0.30904740 2 45 Zn
0.31739833 0.66291237 0.30880383 2 46 Zn
0.98522572 0.17386569 0.30950989 2 47 Zn
0.97439167 0.68288974 0.30685394 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15968560 0.59128589 0.38149128 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 79
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3767 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.7517 -117981.8232 -117981.9032 0.0745 -5.1420
Dipole moment in unit cell = -0.0000 0.0000 -24.7741 D
Electric field for dipole correction = 0.000000 -0.000000 0.006848 Ry/Bohr/e
siesta: 2 -118011.6378 -117980.1167 -117980.2071 1.8404 -2.7017
Dipole moment in unit cell = -0.0000 0.0000 -7.6282 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 3 -117981.7315 -117981.8120 -117981.8745 0.0757 -5.1241
Dipole moment in unit cell = -0.0000 0.0000 -7.7281 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 4 -117981.7287 -117981.8050 -117981.8899 0.0748 -5.1172
Dipole moment in unit cell = -0.0000 0.0000 -7.8458 D
Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e
siesta: 5 -117981.7263 -117981.7916 -117981.8737 0.0709 -5.1115
Dipole moment in unit cell = -0.0000 0.0000 -7.7964 D
Electric field for dipole correction = 0.000000 -0.000000 0.002155 Ry/Bohr/e
siesta: 6 -117981.7221 -117981.7843 -117981.8637 0.0655 -5.1223
Dipole moment in unit cell = -0.0000 0.0000 -7.6267 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 7 -117981.7248 -117981.7404 -117981.8210 0.0427 -5.1578
Dipole moment in unit cell = -0.0000 0.0000 -7.8918 D
Electric field for dipole correction = 0.000000 -0.000000 0.002181 Ry/Bohr/e
siesta: 8 -117981.7235 -117981.6910 -117981.7767 0.0230 -5.1462
Dipole moment in unit cell = -0.0000 0.0000 -7.9804 D
Electric field for dipole correction = 0.000000 -0.000000 0.002206 Ry/Bohr/e
siesta: 9 -117981.7234 -117981.6784 -117981.7574 0.0306 -5.1338
Dipole moment in unit cell = -0.0000 0.0000 -7.9485 D
Electric field for dipole correction = 0.000000 -0.000000 0.002197 Ry/Bohr/e
siesta: 10 -117981.7215 -117981.6703 -117981.7479 0.0330 -5.1350
Dipole moment in unit cell = -0.0000 0.0000 -7.9363 D
Electric field for dipole correction = 0.000000 -0.000000 0.002194 Ry/Bohr/e
siesta: 11 -117981.7182 -117981.6659 -117981.7449 0.0209 -5.1335
Dipole moment in unit cell = -0.0000 0.0000 -7.9213 D
Electric field for dipole correction = 0.000000 -0.000000 0.002189 Ry/Bohr/e
siesta: 12 -117981.7151 -117981.6622 -117981.7418 0.0113 -5.1292
Dipole moment in unit cell = -0.0000 0.0000 -7.8833 D
Electric field for dipole correction = 0.000000 -0.000000 0.002179 Ry/Bohr/e
siesta: 13 -117981.7136 -117981.6624 -117981.7429 0.0075 -5.1312
Dipole moment in unit cell = -0.0000 0.0000 -7.8700 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 14 -117981.7132 -117981.6653 -117981.7468 0.0056 -5.1298
Dipole moment in unit cell = -0.0000 0.0000 -7.8568 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 15 -117981.7129 -117981.6672 -117981.7485 0.0037 -5.1308
Dipole moment in unit cell = -0.0000 0.0000 -7.8675 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 16 -117981.7131 -117981.6731 -117981.7547 0.0090 -5.1278
Dipole moment in unit cell = -0.0000 0.0000 -7.8506 D
Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e
siesta: 17 -117981.7127 -117981.6776 -117981.7584 0.0048 -5.1288
Dipole moment in unit cell = -0.0000 0.0000 -7.8421 D
Electric field for dipole correction = 0.000000 -0.000000 0.002168 Ry/Bohr/e
siesta: 18 -117981.7127 -117981.6819 -117981.7632 0.0021 -5.1291
Dipole moment in unit cell = -0.0000 0.0000 -7.8443 D
Electric field for dipole correction = 0.000000 -0.000000 0.002168 Ry/Bohr/e
siesta: 19 -117981.7130 -117981.6855 -117981.7668 0.0052 -5.1292
Dipole moment in unit cell = -0.0000 0.0000 -7.8507 D
Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e
siesta: 20 -117981.7130 -117981.6872 -117981.7681 0.0049 -5.1287
Dipole moment in unit cell = -0.0000 0.0000 -7.8540 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 21 -117981.7127 -117981.6959 -117981.7767 0.0011 -5.1283
Dipole moment in unit cell = -0.0000 0.0000 -7.8548 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 22 -117981.7127 -117981.6966 -117981.7775 0.0013 -5.1283
Dipole moment in unit cell = -0.0000 0.0000 -7.8550 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 23 -117981.7126 -117981.6972 -117981.7782 0.0006 -5.1285
Dipole moment in unit cell = -0.0000 0.0000 -7.8542 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 24 -117981.7126 -117981.6982 -117981.7793 0.0006 -5.1285
Dipole moment in unit cell = -0.0000 0.0000 -7.8543 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 25 -117981.7126 -117981.6990 -117981.7800 0.0006 -5.1284
Dipole moment in unit cell = -0.0000 0.0000 -7.8557 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 26 -117981.7125 -117981.7001 -117981.7811 0.0007 -5.1285
Dipole moment in unit cell = -0.0000 0.0000 -7.8560 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 27 -117981.7125 -117981.7031 -117981.7842 0.0005 -5.1286
Dipole moment in unit cell = -0.0000 0.0000 -7.8558 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 28 -117981.7125 -117981.7060 -117981.7871 0.0009 -5.1286
Dipole moment in unit cell = -0.0000 0.0000 -7.8536 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 29 -117981.7125 -117981.7071 -117981.7881 0.0005 -5.1289
Dipole moment in unit cell = -0.0000 0.0000 -7.8555 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 30 -117981.7126 -117981.7081 -117981.7892 0.0003 -5.1287
Dipole moment in unit cell = -0.0000 0.0000 -7.8553 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: E_KS(eV) = -117981.7083
siesta: Atomic forces (eV/Ang):
1 0.035156 0.126353 -0.002535
2 -0.096878 0.149211 -0.111357
3 0.170682 -0.432093 -0.018627
4 0.067132 -0.395511 0.158734
5 0.006914 -0.200118 -0.039861
6 0.140546 -0.098854 0.019525
7 0.315313 -0.131431 -0.354798
8 -0.043730 0.146286 -0.120956
9 0.035002 0.641510 0.189278
10 0.040393 0.068070 -0.062851
11 -0.206106 -0.340581 0.007434
12 0.075229 -0.222819 -0.203717
13 0.008088 0.022433 -0.036164
14 -0.116426 0.130424 0.054300
15 -0.446127 0.355612 0.258111
16 0.135513 0.087708 -0.057320
17 0.322874 -0.102944 -0.090574
18 -0.117737 -0.187173 -0.160739
19 -0.022253 -0.063846 0.110587
20 -0.193228 0.196287 0.256032
21 -0.055516 0.316786 0.149659
22 -0.396291 -0.089072 0.107955
23 0.153481 -0.086612 0.007291
24 -0.192735 0.281577 0.249424
25 -0.002769 -0.442526 -0.223300
26 0.067224 0.037636 -0.095900
27 -0.150738 0.023984 -0.021860
28 -0.250146 -0.194814 -0.055122
29 -0.073022 0.054699 0.037123
30 0.063629 0.081494 -0.046418
31 -0.091928 -0.033282 0.096491
32 -0.317878 0.201837 -0.080487
33 0.057783 0.063571 -0.007666
34 0.056769 -0.104214 0.089448
35 -0.044224 0.024212 0.125893
36 -0.108812 -0.157608 -0.097519
37 0.228147 -0.082465 -0.063098
38 0.006483 -0.068930 0.106496
39 -0.131220 0.324726 -0.042689
40 0.066822 0.057622 -0.061832
41 0.103233 0.081130 -0.085018
42 -0.000758 -0.070046 -0.076527
43 0.025390 0.090506 0.109104
44 0.000691 0.022667 -0.093383
45 -0.051218 -0.143655 0.000553
46 -0.153494 0.006523 0.232490
47 0.077523 -0.182468 -0.017266
48 0.400511 -0.156074 0.180880
49 -0.049088 0.022058 0.264423
50 0.041709 -0.045660 0.257846
51 0.038457 -0.022839 -0.160238
52 -0.002671 -0.064595 0.389124
53 0.006109 0.069580 0.446994
54 -0.032280 -0.072876 0.462503
55 0.022524 0.155553 0.454256
56 0.074645 -0.110613 0.715296
57 0.015587 0.183565 0.582081
58 -0.081621 0.111027 -0.177872
59 -0.034910 0.067968 0.467743
60 -0.017771 -0.081634 0.534713
61 -0.012322 0.051985 0.115823
62 -0.081176 0.025067 -0.028395
63 -0.001461 -0.014060 0.148866
64 0.011186 0.057460 -0.003296
65 0.023464 0.040748 0.115913
66 0.060444 0.036528 0.104132
67 0.054737 -0.135224 -0.144427
68 0.063240 0.033562 -0.049365
69 0.005364 -0.111205 -0.105617
70 0.010515 0.125942 -0.193738
71 -0.055976 -0.107763 -0.172888
72 -0.061604 0.033697 -0.007863
73 0.006992 0.004014 -0.041094
74 0.018009 0.001450 0.004042
75 0.006074 0.008607 -0.057505
76 0.003448 0.008461 -0.020022
77 -0.008170 0.000430 -0.047299
78 -0.019671 0.005937 0.011677
79 -0.001540 0.019410 0.010397
80 -0.010744 -0.015264 -0.001299
81 -0.002249 0.027244 0.026263
82 0.000926 -0.012517 0.021502
83 0.006705 0.018644 0.016670
84 0.012260 -0.014589 0.008387
85 0.002174 0.024005 0.096851
86 -0.001501 0.045881 0.065166
87 0.003770 0.031061 0.108755
88 0.007618 0.046030 0.089936
89 -0.008004 0.023933 0.105405
90 -0.009004 0.044095 0.093944
91 0.007182 -0.027125 -0.110669
92 0.006913 -0.010857 -0.107232
93 -0.005164 -0.024493 -0.116865
94 -0.005740 -0.013555 -0.107445
95 -0.003087 -0.022284 -0.110532
96 -0.001803 -0.004490 -0.093639
97 -0.001491 0.024299 0.152100
98 -0.001673 0.018096 0.159461
99 -0.000378 0.026349 0.156884
100 0.000604 0.020229 0.162334
101 0.002353 0.024124 0.152858
102 0.002420 0.018713 0.159023
103 0.003415 -0.015595 0.018806
104 0.003588 -0.019389 0.014903
105 -0.001148 -0.016060 0.014006
106 -0.000758 -0.019887 0.010177
107 -0.001861 -0.013895 0.019178
108 -0.001703 -0.018478 0.015726
109 -0.000125 -0.171398 -0.167014
110 0.000614 -0.169346 -0.171359
111 0.001745 -0.170286 -0.168423
112 0.001028 -0.167753 -0.172985
113 -0.002660 -0.169504 -0.169507
114 -0.002565 -0.168906 -0.172728
115 -0.000665 0.067271 -0.204747
116 -0.001030 0.072599 -0.204286
117 -0.001816 0.066773 -0.202114
118 -0.001969 0.070316 -0.203620
119 0.002183 0.064389 -0.203761
120 0.001148 0.072195 -0.202392
121 -0.000140 0.067809 -0.342374
122 -0.000322 0.066013 -0.339019
123 0.000608 0.068728 -0.336402
124 0.000733 0.066926 -0.335465
125 -0.000545 0.067360 -0.349793
126 -0.000218 0.064535 -0.350071
127 -0.000017 -0.030015 -0.205442
128 -0.000015 -0.030689 -0.207661
129 0.000116 -0.030800 -0.210367
130 0.000037 -0.031047 -0.209903
131 -0.000088 -0.028802 -0.197091
132 -0.000086 -0.029003 -0.196077
133 0.065655 -0.043931 -0.325139
----------------------------------------
Tot -0.535237 -0.380032 -0.731647
----------------------------------------
Max 0.715296
Res 0.149342 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.641510 constrained
Stress-tensor-Voigt (kbar): -18.48 -18.12 -8.27 -0.13 -0.21 -0.10
(Free)E + p*V (eV/cell) -117932.2964
Target enthalpy (eV/cell) -117981.7893
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.850 -0.028 1.631 1.894 1.670 -0.077 -0.139 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.734 1.847 -0.025 1.643 1.873 1.654 -0.076 -0.132 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.765 1.846 -0.028 1.652 1.929 1.625 -0.068 -0.139 -0.081
0.007 0.006 0.004 0.006 0.007
4 6.778 1.811 -0.021 1.719 1.809 1.716 -0.093 -0.098 -0.092
0.008 0.006 0.003 0.005 0.005
5 6.733 1.850 -0.026 1.647 1.893 1.626 -0.075 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.763 1.853 -0.031 1.636 1.900 1.661 -0.077 -0.134 -0.074
0.007 0.006 0.004 0.006 0.007
7 6.778 1.852 -0.035 1.645 1.909 1.685 -0.078 -0.138 -0.091
0.006 0.006 0.003 0.006 0.007
8 6.740 1.852 -0.028 1.657 1.883 1.633 -0.080 -0.134 -0.072
0.007 0.006 0.004 0.006 0.006
9 6.779 1.808 -0.020 1.712 1.819 1.718 -0.092 -0.100 -0.092
0.004 0.005 0.003 0.005 0.010
10 6.751 1.852 -0.028 1.681 1.881 1.627 -0.080 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.734 1.850 -0.026 1.651 1.893 1.625 -0.074 -0.135 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.776 1.803 -0.012 1.695 1.788 1.732 -0.076 -0.088 -0.091
0.008 0.004 0.004 0.005 0.005
25 6.801 1.862 -0.043 1.754 1.748 1.748 -0.101 -0.107 -0.095
0.006 0.008 0.006 0.008 0.006
26 6.799 1.860 -0.042 1.746 1.754 1.755 -0.100 -0.107 -0.101
0.006 0.008 0.005 0.008 0.007
27 6.801 1.883 -0.053 1.719 1.788 1.753 -0.106 -0.114 -0.103
0.009 0.006 0.007 0.006 0.006
28 6.805 1.861 -0.043 1.761 1.746 1.751 -0.098 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.811 1.861 -0.044 1.754 1.757 1.757 -0.102 -0.108 -0.099
0.007 0.008 0.006 0.008 0.007
30 6.785 1.858 -0.038 1.745 1.739 1.746 -0.098 -0.103 -0.098
0.006 0.007 0.005 0.007 0.006
31 6.800 1.860 -0.041 1.751 1.755 1.751 -0.100 -0.109 -0.099
0.006 0.008 0.005 0.007 0.007
32 6.799 1.859 -0.041 1.757 1.750 1.745 -0.101 -0.105 -0.098
0.007 0.008 0.006 0.007 0.006
33 6.791 1.859 -0.040 1.749 1.754 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.785 1.873 -0.047 1.742 1.788 1.711 -0.103 -0.108 -0.101
0.007 0.005 0.005 0.005 0.008
35 6.804 1.860 -0.042 1.747 1.765 1.749 -0.099 -0.110 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.805 1.881 -0.054 1.747 1.797 1.723 -0.106 -0.115 -0.103
0.007 0.006 0.007 0.006 0.008
49 6.823 1.856 -0.043 1.770 1.751 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.770 1.752 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.831 1.856 -0.044 1.776 1.756 1.770 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.814 1.855 -0.041 1.764 1.753 1.759 -0.103 -0.105 -0.102
0.007 0.008 0.006 0.007 0.006
55 6.815 1.856 -0.041 1.758 1.757 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.812 1.856 -0.041 1.759 1.756 1.758 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.007 0.007
57 6.812 1.856 -0.041 1.757 1.756 1.761 -0.101 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.831 1.857 -0.045 1.769 1.759 1.774 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.758 1.759 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.816 1.856 -0.042 1.761 1.757 1.763 -0.103 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.135 0.335 0.235 1.963 1.979 1.967 1.978 1.954 0.010
0.007 0.009 0.008 0.010 0.228 0.227 0.226
14 11.133 0.304 0.258 1.960 1.969 1.962 1.971 1.953 0.010
0.009 0.011 0.010 0.010 0.230 0.239 0.235
15 11.177 0.389 0.238 1.965 1.980 1.968 1.989 1.960 0.010
0.006 0.006 0.003 0.008 0.239 0.210 0.205
16 11.122 0.316 0.248 1.957 1.980 1.966 1.974 1.965 0.009
0.007 0.010 0.009 0.010 0.212 0.229 0.232
17 11.129 0.319 0.245 1.965 1.975 1.967 1.978 1.960 0.009
0.008 0.009 0.007 0.009 0.229 0.230 0.217
18 11.123 0.315 0.250 1.955 1.977 1.965 1.974 1.964 0.010
0.008 0.010 0.009 0.010 0.217 0.231 0.228
19 11.134 0.325 0.247 1.950 1.973 1.961 1.974 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.232 0.231
20 11.143 0.319 0.249 1.973 1.972 1.972 1.977 1.959 0.008
0.008 0.010 0.007 0.009 0.227 0.234 0.219
21 11.144 0.333 0.243 1.946 1.973 1.966 1.976 1.966 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.225
22 11.119 0.009 0.448 1.978 1.978 1.984 1.975 1.978 0.006
0.005 0.003 0.005 0.007 0.251 0.237 0.254
23 11.139 0.321 0.248 1.951 1.973 1.966 1.972 1.962 0.010
0.009 0.011 0.009 0.010 0.232 0.235 0.229
24 11.189 0.407 0.238 1.965 1.987 1.967 1.983 1.962 0.009
0.004 0.005 0.004 0.010 0.222 0.200 0.224
37 11.215 0.355 0.245 1.976 1.980 1.974 1.977 1.976 0.004
0.005 0.007 0.005 0.005 0.232 0.234 0.240
38 11.180 0.358 0.225 1.974 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.235 0.225 0.228
39 11.202 0.331 0.256 1.976 1.980 1.973 1.978 1.976 0.004
0.004 0.006 0.005 0.006 0.234 0.235 0.239
40 11.186 0.367 0.221 1.973 1.978 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.234 0.226 0.232
41 11.187 0.352 0.231 1.976 1.977 1.974 1.978 1.974 0.005
0.006 0.007 0.005 0.006 0.232 0.227 0.237
42 11.188 0.378 0.214 1.974 1.979 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.007 0.232 0.223 0.230
43 11.189 0.372 0.218 1.974 1.978 1.973 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
44 11.193 0.373 0.217 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.229 0.228
45 11.185 0.366 0.221 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
46 11.195 0.373 0.217 1.977 1.979 1.975 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.233 0.230 0.229
47 11.191 0.382 0.211 1.973 1.979 1.974 1.979 1.977 0.006
0.006 0.008 0.006 0.006 0.221 0.226 0.237
48 11.200 0.330 0.258 1.977 1.976 1.972 1.981 1.976 0.005
0.005 0.007 0.005 0.004 0.241 0.234 0.230
61 11.167 0.329 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.169 0.326 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.232
64 11.173 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.234
65 11.169 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.160 0.323 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.226 0.231
67 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.228
68 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.231
69 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
70 11.177 0.338 0.235 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
71 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.228
72 11.173 0.344 0.229 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.016 0.493 0.034 0.173 0.269 0.173 0.116 0.056 0.123
0.138 0.103 0.057 0.130 0.149
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 26. Mean atomic displacement = 0.0454
* Maximum dynamic memory allocated = 1491 MB
siesta: ==============================
Begin CG move = 79
==============================
outcoor: Atomic coordinates (fractional):
0.48175824 0.42056497 0.37824333 1 1 O
0.48385768 0.92087981 0.37484986 1 2 O
0.98700915 0.15175875 0.37950836 1 3 O
0.99577529 0.65812985 0.37754073 1 4 O
0.65241630 0.17158642 0.37603710 1 5 O
0.63629912 0.67855636 0.38205885 1 6 O
0.83143303 0.42361191 0.37701904 1 7 O
0.81693728 0.91653599 0.37648062 1 8 O
0.14192036 0.43584068 0.37727224 1 9 O
0.15255215 0.91280866 0.37824046 1 10 O
0.31705257 0.17250488 0.37538738 1 11 O
0.30968007 0.66295386 0.38247222 1 12 O
0.65212279 0.34019536 0.36830419 2 13 Zn
0.65098506 0.83720076 0.36544230 2 14 Zn
0.98882516 0.31735389 0.37784535 2 15 Zn
0.98526549 0.83722472 0.36713491 2 16 Zn
0.31859724 0.33918998 0.36648725 2 17 Zn
0.31815253 0.83035734 0.36787059 2 18 Zn
0.48519440 0.08840929 0.36575387 2 19 Zn
0.48230638 0.58702830 0.36740987 2 20 Zn
0.15742023 0.07833981 0.36696660 2 21 Zn
-0.02181291 0.50897754 0.34532521 2 22 Zn
0.81576767 0.08332892 0.36597099 2 23 Zn
0.79881594 0.59532515 0.38065130 2 24 Zn
0.64652637 0.33741395 0.32494833 1 25 O
0.65354865 0.83078347 0.32279782 1 26 O
0.98386933 0.34347187 0.32454899 1 27 O
0.98348921 0.83849005 0.32395554 1 28 O
0.32095943 0.33128495 0.32358096 1 29 O
0.31681427 0.82714377 0.32405947 1 30 O
0.48704438 0.08300771 0.32199769 1 31 O
0.48552276 0.58573682 0.32436020 1 32 O
0.14975836 0.08568571 0.32303157 1 33 O
0.14190590 0.58424624 0.32306182 1 34 O
0.81837043 0.08923166 0.32220541 1 35 O
0.82303669 0.58500588 0.32338755 1 36 O
0.80735499 0.41389445 0.30876108 2 37 Zn
0.81763140 0.92054598 0.30948469 2 38 Zn
0.16006231 0.41212502 0.30823214 2 39 Zn
0.15327734 0.91671123 0.30963218 2 40 Zn
0.48396544 0.42123643 0.30966571 2 41 Zn
0.48323605 0.91265466 0.31011687 2 42 Zn
0.65123563 0.17282501 0.30908494 2 43 Zn
0.65283881 0.66381026 0.30909200 2 44 Zn
0.31775726 0.16320211 0.30899146 2 45 Zn
0.31604174 0.66175823 0.30909323 2 46 Zn
0.98520218 0.17337844 0.30949088 2 47 Zn
0.97609276 0.67988665 0.30700992 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15698421 0.58892188 0.37984228 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 80
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3271 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.9856 -117981.6739 -117981.7549 0.0661 -5.1608
Dipole moment in unit cell = -0.0000 0.0000 -35.0668 D
Electric field for dipole correction = 0.000000 -0.000000 0.009693 Ry/Bohr/e
siesta: 2 -118120.7898 -117978.0035 -117978.0935 2.8676 -2.4842
Dipole moment in unit cell = -0.0000 0.0000 -7.6201 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 3 -117981.9376 -117981.6627 -117981.7325 0.0480 -5.1423
Dipole moment in unit cell = -0.0000 0.0000 -7.7627 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 4 -117981.9265 -117981.6572 -117981.7449 0.0446 -5.1319
Dipole moment in unit cell = -0.0000 0.0000 -7.9244 D
Electric field for dipole correction = 0.000000 -0.000000 0.002190 Ry/Bohr/e
siesta: 5 -117981.9173 -117981.6518 -117981.7365 0.0408 -5.1202
Dipole moment in unit cell = -0.0000 0.0000 -7.8756 D
Electric field for dipole correction = 0.000000 -0.000000 0.002177 Ry/Bohr/e
siesta: 6 -117981.9075 -117981.6583 -117981.7400 0.0371 -5.1306
Dipole moment in unit cell = -0.0000 0.0000 -7.5339 D
Electric field for dipole correction = 0.000000 -0.000000 0.002082 Ry/Bohr/e
siesta: 7 -117981.9093 -117981.6858 -117981.7676 0.0488 -5.1800
Dipole moment in unit cell = -0.0000 0.0000 -7.7251 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 8 -117981.9016 -117981.6796 -117981.7645 0.0327 -5.1672
Dipole moment in unit cell = -0.0000 0.0000 -7.8527 D
Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e
siesta: 9 -117981.8967 -117981.6817 -117981.7613 0.0303 -5.1467
Dipole moment in unit cell = -0.0000 0.0000 -7.8822 D
Electric field for dipole correction = 0.000000 -0.000000 0.002179 Ry/Bohr/e
siesta: 10 -117981.8946 -117981.6863 -117981.7634 0.0358 -5.1389
Dipole moment in unit cell = -0.0000 0.0000 -7.8267 D
Electric field for dipole correction = 0.000000 -0.000000 0.002163 Ry/Bohr/e
siesta: 11 -117981.8907 -117981.6997 -117981.7773 0.0240 -5.1384
Dipole moment in unit cell = -0.0000 0.0000 -7.8738 D
Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e
siesta: 12 -117981.8892 -117981.7046 -117981.7856 0.0256 -5.1293
Dipole moment in unit cell = -0.0000 0.0000 -7.8741 D
Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e
siesta: 13 -117981.8851 -117981.7221 -117981.8024 0.0110 -5.1246
Dipole moment in unit cell = -0.0000 0.0000 -7.8973 D
Electric field for dipole correction = 0.000000 -0.000000 0.002183 Ry/Bohr/e
siesta: 14 -117981.8840 -117981.7332 -117981.8148 0.0114 -5.1209
Dipole moment in unit cell = -0.0000 0.0000 -7.8686 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 15 -117981.8825 -117981.7545 -117981.8358 0.0087 -5.1268
Dipole moment in unit cell = -0.0000 0.0000 -7.8396 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: 16 -117981.8815 -117981.7726 -117981.8540 0.0109 -5.1314
Dipole moment in unit cell = -0.0000 0.0000 -7.8540 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 17 -117981.8813 -117981.7901 -117981.8721 0.0052 -5.1308
Dipole moment in unit cell = -0.0000 0.0000 -7.8590 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 18 -117981.8813 -117981.7934 -117981.8748 0.0050 -5.1309
Dipole moment in unit cell = -0.0000 0.0000 -7.8746 D
Electric field for dipole correction = 0.000000 -0.000000 0.002177 Ry/Bohr/e
siesta: 19 -117981.8811 -117981.8022 -117981.8835 0.0041 -5.1299
Dipole moment in unit cell = -0.0000 0.0000 -7.8694 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 20 -117981.8804 -117981.8244 -117981.9054 0.0026 -5.1308
Dipole moment in unit cell = -0.0000 0.0000 -7.8704 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 21 -117981.8804 -117981.8272 -117981.9087 0.0022 -5.1310
Dipole moment in unit cell = -0.0000 0.0000 -7.8733 D
Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e
siesta: 22 -117981.8801 -117981.8395 -117981.9209 0.0026 -5.1309
Dipole moment in unit cell = -0.0000 0.0000 -7.8711 D
Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e
siesta: 23 -117981.8801 -117981.8418 -117981.9234 0.0010 -5.1313
Dipole moment in unit cell = -0.0000 0.0000 -7.8707 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 24 -117981.8801 -117981.8426 -117981.9242 0.0010 -5.1314
Dipole moment in unit cell = -0.0000 0.0000 -7.8669 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 25 -117981.8801 -117981.8568 -117981.9384 0.0008 -5.1323
Dipole moment in unit cell = -0.0000 0.0000 -7.8667 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 26 -117981.8801 -117981.8591 -117981.9407 0.0009 -5.1323
Dipole moment in unit cell = -0.0000 0.0000 -7.8660 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 27 -117981.8801 -117981.8641 -117981.9456 0.0008 -5.1325
Dipole moment in unit cell = -0.0000 0.0000 -7.8661 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 28 -117981.8802 -117981.8659 -117981.9474 0.0006 -5.1324
Dipole moment in unit cell = -0.0000 0.0000 -7.8689 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 29 -117981.8802 -117981.8705 -117981.9520 0.0005 -5.1320
Dipole moment in unit cell = -0.0000 0.0000 -7.8674 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: E_KS(eV) = -117981.8743
siesta: Atomic forces (eV/Ang):
1 0.338195 0.157295 -0.020464
2 -0.156861 -0.040647 -0.136182
3 0.034141 0.202713 0.036589
4 -0.355339 -0.083897 0.036722
5 0.054048 -0.054553 -0.034638
6 -0.231495 0.167342 -0.046626
7 -0.239698 0.402923 -0.256465
8 0.104888 -0.079981 -0.115732
9 0.225996 -0.485861 -0.043700
10 0.070225 0.115109 -0.104903
11 -0.007457 -0.054017 0.070959
12 0.111365 0.128137 -0.264144
13 -0.053935 -0.034137 -0.087708
14 -0.133960 0.027052 0.223070
15 -0.145413 0.084175 0.213598
16 -0.055688 -0.115825 0.023268
17 -0.225604 -0.047279 -0.074497
18 0.026885 -0.221733 -0.033759
19 -0.059027 -0.052139 -0.016584
20 0.011067 0.093107 0.334040
21 -0.069065 -0.123436 0.122533
22 -0.286483 -0.536494 0.078131
23 0.160982 -0.046189 -0.061569
24 0.321655 -0.122657 0.169192
25 0.060063 -0.110831 -0.233775
26 -0.028805 -0.062066 -0.058892
27 0.110691 0.084198 -0.065837
28 0.081921 -0.069669 0.014767
29 -0.087571 0.077775 -0.054402
30 -0.038089 0.107453 -0.002800
31 -0.052840 -0.079423 0.046426
32 -0.174191 0.217223 -0.079442
33 -0.025552 -0.124228 0.030138
34 -0.232678 -0.191673 0.199419
35 -0.017037 -0.088316 0.139736
36 -0.122315 -0.132742 -0.019028
37 0.077541 -0.267217 -0.062855
38 -0.086564 0.266938 0.017496
39 -0.033518 0.139201 0.172605
40 -0.087761 0.098659 0.054786
41 -0.031418 -0.314850 -0.015851
42 0.074995 0.058328 -0.108723
43 -0.151301 -0.233057 0.016415
44 -0.203688 0.018429 0.025886
45 0.124138 0.108751 0.019704
46 -0.039224 0.236135 0.091273
47 0.020465 -0.092990 -0.022446
48 0.382660 0.210287 0.112442
49 -0.065204 0.025881 0.169184
50 0.042231 -0.047058 0.247179
51 0.044041 0.021274 -0.082906
52 -0.001755 -0.047825 0.364178
53 0.008813 0.088939 0.425565
54 -0.036521 -0.066952 0.401614
55 0.022788 0.159029 0.479752
56 0.064081 -0.103019 0.641909
57 0.021875 0.168054 0.549656
58 -0.033023 0.077847 -0.113340
59 -0.037057 0.060988 0.455400
60 -0.046245 -0.109370 0.609705
61 -0.020398 0.048754 0.131944
62 -0.077037 0.018666 -0.024456
63 0.018379 0.002766 0.154824
64 -0.001623 0.067570 -0.012105
65 0.011885 0.050478 0.104050
66 0.071838 0.044704 0.048964
67 0.055861 -0.138382 -0.126783
68 0.058324 0.018163 -0.041969
69 -0.004098 -0.124147 -0.090237
70 -0.002321 0.125372 -0.171408
71 -0.050140 -0.125480 -0.171584
72 -0.045316 0.047036 -0.012985
73 0.007292 0.003268 -0.049489
74 0.017173 0.004369 0.005660
75 0.003833 0.007191 -0.058350
76 0.004905 0.009106 -0.019582
77 -0.005721 -0.000227 -0.049297
78 -0.019396 0.004090 0.006006
79 -0.001825 0.019285 0.016187
80 -0.009986 -0.014670 0.001263
81 0.000153 0.028388 0.025868
82 0.002626 -0.015217 0.022157
83 0.003848 0.021219 0.013296
84 0.009826 -0.016150 0.008822
85 -0.000031 0.022650 0.099307
86 -0.000189 0.045277 0.065024
87 0.003453 0.028801 0.107815
88 0.006241 0.044955 0.091652
89 -0.005661 0.023383 0.108858
90 -0.008975 0.044155 0.092159
91 0.005186 -0.025066 -0.111501
92 0.006252 -0.010158 -0.107510
93 -0.005626 -0.025439 -0.115855
94 -0.005689 -0.010812 -0.105417
95 -0.000662 -0.022121 -0.111537
96 -0.001220 -0.003906 -0.094692
97 -0.001458 0.024870 0.152471
98 -0.001432 0.018203 0.159223
99 -0.000007 0.026672 0.156299
100 0.000352 0.020185 0.161878
101 0.001847 0.024334 0.152072
102 0.002404 0.018593 0.159208
103 0.003373 -0.015463 0.018905
104 0.003572 -0.019813 0.014435
105 -0.001509 -0.016054 0.014398
106 -0.000959 -0.019949 0.010182
107 -0.001548 -0.014228 0.019244
108 -0.001542 -0.018491 0.015714
109 0.000268 -0.171411 -0.167060
110 0.000436 -0.169084 -0.171399
111 0.001472 -0.170361 -0.168408
112 0.000997 -0.167599 -0.172736
113 -0.002675 -0.169610 -0.169049
114 -0.002270 -0.168690 -0.172813
115 -0.000653 0.067049 -0.204718
116 -0.001135 0.072538 -0.204307
117 -0.001678 0.066424 -0.201973
118 -0.001758 0.070493 -0.203758
119 0.002104 0.064331 -0.204205
120 0.001115 0.072062 -0.202508
121 -0.000218 0.067876 -0.342351
122 -0.000292 0.066010 -0.338971
123 0.000607 0.068809 -0.336406
124 0.000654 0.066877 -0.335466
125 -0.000470 0.067333 -0.349768
126 -0.000211 0.064599 -0.350085
127 -0.000037 -0.030013 -0.205510
128 -0.000002 -0.030685 -0.207738
129 0.000115 -0.030807 -0.210433
130 0.000018 -0.031062 -0.209984
131 -0.000077 -0.028824 -0.197164
132 -0.000093 -0.028994 -0.196158
133 0.478279 0.602808 -0.207536
----------------------------------------
Tot -0.557890 -0.190091 -0.691306
----------------------------------------
Max 0.641909
Res 0.145441 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.602808 constrained
Stress-tensor-Voigt (kbar): -18.76 -17.81 -8.21 0.01 -0.46 -0.41
(Free)E + p*V (eV/cell) -117932.5688
Target enthalpy (eV/cell) -117981.9558
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.851 -0.028 1.633 1.890 1.670 -0.077 -0.139 -0.078
0.006 0.006 0.004 0.006 0.006
2 6.730 1.848 -0.025 1.644 1.868 1.652 -0.076 -0.132 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.924 1.620 -0.070 -0.137 -0.079
0.007 0.006 0.004 0.006 0.007
4 6.781 1.808 -0.020 1.722 1.811 1.719 -0.094 -0.099 -0.094
0.008 0.005 0.003 0.004 0.005
5 6.732 1.851 -0.026 1.650 1.888 1.627 -0.076 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.765 1.853 -0.031 1.643 1.895 1.657 -0.079 -0.132 -0.072
0.007 0.006 0.004 0.006 0.007
7 6.783 1.857 -0.039 1.660 1.891 1.697 -0.086 -0.131 -0.095
0.006 0.006 0.003 0.006 0.008
8 6.741 1.853 -0.028 1.659 1.884 1.632 -0.080 -0.134 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.790 1.804 -0.019 1.733 1.818 1.718 -0.100 -0.100 -0.090
0.004 0.005 0.003 0.005 0.009
10 6.747 1.852 -0.028 1.680 1.880 1.623 -0.080 -0.137 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.740 1.849 -0.027 1.654 1.896 1.627 -0.075 -0.136 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.782 1.799 -0.011 1.698 1.800 1.732 -0.078 -0.091 -0.091
0.008 0.004 0.004 0.005 0.005
25 6.803 1.862 -0.043 1.751 1.749 1.755 -0.100 -0.107 -0.097
0.006 0.008 0.006 0.008 0.006
26 6.802 1.860 -0.042 1.750 1.755 1.756 -0.101 -0.107 -0.101
0.006 0.008 0.005 0.008 0.007
27 6.798 1.882 -0.052 1.713 1.797 1.745 -0.104 -0.115 -0.101
0.008 0.006 0.007 0.006 0.006
28 6.804 1.860 -0.042 1.758 1.748 1.752 -0.098 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.802 1.860 -0.042 1.752 1.748 1.755 -0.101 -0.106 -0.098
0.006 0.008 0.006 0.007 0.006
30 6.788 1.858 -0.039 1.745 1.744 1.747 -0.098 -0.104 -0.098
0.006 0.007 0.005 0.007 0.006
31 6.795 1.860 -0.041 1.751 1.748 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.802 1.859 -0.042 1.757 1.753 1.746 -0.101 -0.106 -0.099
0.007 0.008 0.006 0.008 0.006
33 6.794 1.860 -0.041 1.750 1.757 1.738 -0.099 -0.108 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.773 1.874 -0.047 1.745 1.764 1.708 -0.101 -0.100 -0.100
0.007 0.005 0.005 0.005 0.007
35 6.802 1.860 -0.042 1.748 1.763 1.747 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.007
36 6.813 1.878 -0.053 1.749 1.810 1.722 -0.107 -0.118 -0.103
0.007 0.006 0.007 0.006 0.008
49 6.825 1.856 -0.044 1.771 1.753 1.768 -0.106 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.770 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.830 1.856 -0.044 1.774 1.755 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.769 1.751 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.752 1.765 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.766 1.753 1.760 -0.103 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.756 1.758 1.762 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.856 -0.041 1.760 1.757 1.760 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.831 1.857 -0.045 1.769 1.759 1.774 -0.106 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.758 1.759 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.814 1.856 -0.041 1.759 1.757 1.761 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.143 0.346 0.229 1.965 1.979 1.967 1.979 1.956 0.010
0.007 0.009 0.007 0.010 0.228 0.225 0.225
14 11.136 0.307 0.257 1.961 1.970 1.962 1.970 1.956 0.010
0.009 0.011 0.010 0.010 0.230 0.239 0.236
15 11.170 0.400 0.233 1.965 1.981 1.967 1.990 1.962 0.011
0.006 0.005 0.003 0.009 0.234 0.200 0.204
16 11.128 0.324 0.244 1.957 1.980 1.966 1.974 1.965 0.009
0.007 0.010 0.009 0.010 0.212 0.229 0.233
17 11.133 0.326 0.242 1.965 1.975 1.967 1.978 1.960 0.010
0.008 0.010 0.007 0.009 0.227 0.230 0.217
18 11.128 0.320 0.247 1.955 1.977 1.965 1.974 1.965 0.010
0.008 0.011 0.009 0.010 0.218 0.230 0.229
19 11.133 0.324 0.247 1.950 1.974 1.960 1.974 1.957 0.011
0.010 0.011 0.009 0.011 0.232 0.233 0.230
20 11.139 0.314 0.250 1.973 1.972 1.972 1.976 1.958 0.008
0.008 0.010 0.007 0.009 0.227 0.234 0.221
21 11.140 0.324 0.248 1.946 1.973 1.966 1.974 1.965 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.227
22 11.114 0.012 0.444 1.977 1.978 1.984 1.975 1.978 0.007
0.005 0.003 0.006 0.007 0.250 0.237 0.251
23 11.139 0.321 0.249 1.951 1.973 1.966 1.971 1.962 0.010
0.009 0.011 0.009 0.010 0.232 0.236 0.229
24 11.185 0.419 0.233 1.964 1.988 1.966 1.984 1.964 0.009
0.004 0.004 0.005 0.011 0.218 0.192 0.224
37 11.214 0.344 0.252 1.976 1.980 1.973 1.977 1.976 0.004
0.005 0.007 0.005 0.005 0.232 0.236 0.242
38 11.177 0.354 0.227 1.974 1.979 1.972 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.229
39 11.209 0.346 0.247 1.976 1.980 1.973 1.978 1.976 0.004
0.005 0.006 0.005 0.005 0.233 0.234 0.241
40 11.191 0.375 0.216 1.973 1.979 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.234 0.226 0.231
41 11.189 0.355 0.230 1.976 1.977 1.974 1.978 1.974 0.005
0.006 0.007 0.005 0.006 0.232 0.227 0.238
42 11.185 0.374 0.215 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.007 0.232 0.224 0.230
43 11.185 0.369 0.220 1.974 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.231 0.223 0.234
44 11.189 0.366 0.220 1.977 1.979 1.975 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.233 0.230 0.228
45 11.185 0.367 0.220 1.974 1.979 1.973 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.235
46 11.192 0.369 0.218 1.977 1.979 1.975 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.233 0.229 0.229
47 11.190 0.378 0.213 1.972 1.979 1.974 1.979 1.976 0.006
0.006 0.008 0.006 0.006 0.223 0.227 0.236
48 11.200 0.331 0.256 1.977 1.976 1.972 1.980 1.976 0.005
0.005 0.007 0.005 0.004 0.241 0.234 0.230
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.168 0.325 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.234
65 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.164 0.325 0.239 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.232
67 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
68 11.175 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.231
69 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
70 11.175 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
71 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.228
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.016 0.465 0.036 0.170 0.279 0.168 0.113 0.055 0.126
0.149 0.112 0.061 0.133 0.151
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1495 MB
siesta: ==============================
Begin CG move = 80
==============================
outcoor: Atomic coordinates (fractional):
0.48145170 0.42077155 0.37845424 1 1 O
0.48331023 0.92114257 0.37494203 1 2 O
0.98780975 0.14724642 0.38049515 1 3 O
0.99477689 0.65704577 0.37794348 1 4 O
0.65295500 0.17142487 0.37598027 1 5 O
0.63550369 0.67813100 0.38233605 1 6 O
0.83693739 0.42337678 0.37561071 1 7 O
0.81597920 0.91623913 0.37642260 1 8 O
0.13938900 0.43669320 0.37842297 1 9 O
0.15291807 0.91291069 0.37804334 1 10 O
0.31682478 0.17140363 0.37539491 1 11 O
0.30744618 0.65971906 0.38113808 1 12 O
0.65277806 0.34085420 0.36803997 2 13 Zn
0.65037416 0.83728986 0.36510023 2 14 Zn
0.99059613 0.31535753 0.37991612 2 15 Zn
0.98594080 0.83785022 0.36691346 2 16 Zn
0.32068080 0.33879843 0.36662528 2 17 Zn
0.31741045 0.82950582 0.36730158 2 18 Zn
0.48567643 0.08827099 0.36593466 2 19 Zn
0.48070784 0.58740225 0.36722609 2 20 Zn
0.15887383 0.07967337 0.36704133 2 21 Zn
-0.03123825 0.50708594 0.34580027 2 22 Zn
0.81597047 0.08172536 0.36607476 2 23 Zn
0.79698875 0.59777208 0.38223754 2 24 Zn
0.64537563 0.33640825 0.32485111 1 25 O
0.65369483 0.83151555 0.32257452 1 26 O
0.98163356 0.34274866 0.32427123 1 27 O
0.98220722 0.83649371 0.32366345 1 28 O
0.32105477 0.33180419 0.32372104 1 29 O
0.31719698 0.82705813 0.32365603 1 30 O
0.48703189 0.08327963 0.32210422 1 31 O
0.48522743 0.58708185 0.32431568 1 32 O
0.14993775 0.08700120 0.32303893 1 33 O
0.14326064 0.58347453 0.32461724 1 34 O
0.81840297 0.08909612 0.32225219 1 35 O
0.82157400 0.58503258 0.32261766 1 36 O
0.80718297 0.41395964 0.30860361 2 37 Zn
0.81834095 0.91937822 0.30954123 2 38 Zn
0.15877616 0.41281609 0.30835173 2 39 Zn
0.15342541 0.91771624 0.30951999 2 40 Zn
0.48432185 0.42360825 0.30956767 2 41 Zn
0.48296430 0.91250262 0.30987635 2 42 Zn
0.65210555 0.17391120 0.30927769 2 43 Zn
0.65366229 0.66436663 0.30880736 2 44 Zn
0.31737952 0.16238882 0.30893553 2 45 Zn
0.31468515 0.66060408 0.30938263 2 46 Zn
0.98517863 0.17289120 0.30947187 2 47 Zn
0.97779385 0.67688355 0.30716589 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15428283 0.58655787 0.37819328 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 81
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.0135 D
Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.9640 -117981.6453 -117981.7268 0.0874 -5.1669
Dipole moment in unit cell = -0.0000 0.0000 -53.5288 D
Electric field for dipole correction = 0.000000 -0.000000 0.014795 Ry/Bohr/e
siesta: 2 -118528.4234 -117971.8021 -117971.8899 6.0772 -1.9237
Dipole moment in unit cell = -0.0000 0.0000 -7.4716 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: 3 -117981.8520 -117981.6210 -117981.8146 0.0541 -5.1429
Dipole moment in unit cell = -0.0000 0.0000 -7.6457 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 4 -117981.8353 -117981.6099 -117981.6991 0.0528 -5.1309
Dipole moment in unit cell = -0.0000 0.0000 -7.8379 D
Electric field for dipole correction = 0.000000 -0.000000 0.002166 Ry/Bohr/e
siesta: 5 -117981.8237 -117981.5950 -117981.6810 0.0495 -5.1179
Dipole moment in unit cell = -0.0000 0.0000 -7.8564 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 6 -117981.8165 -117981.5907 -117981.6731 0.0464 -5.1211
Dipole moment in unit cell = -0.0000 0.0000 -7.5135 D
Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e
siesta: 7 -117981.8098 -117981.5798 -117981.6618 0.0501 -5.1779
Dipole moment in unit cell = -0.0000 0.0000 -7.6705 D
Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e
siesta: 8 -117981.8091 -117981.5443 -117981.6313 0.0467 -5.1779
Dipole moment in unit cell = -0.0000 0.0000 -7.8102 D
Electric field for dipole correction = 0.000000 -0.000000 0.002159 Ry/Bohr/e
siesta: 9 -117981.7999 -117981.5356 -117981.6181 0.0301 -5.1599
Dipole moment in unit cell = -0.0000 0.0000 -7.9112 D
Electric field for dipole correction = 0.000000 -0.000000 0.002187 Ry/Bohr/e
siesta: 10 -117981.7971 -117981.5301 -117981.6094 0.0552 -5.1432
Dipole moment in unit cell = -0.0000 0.0000 -7.9280 D
Electric field for dipole correction = 0.000000 -0.000000 0.002191 Ry/Bohr/e
siesta: 11 -117981.7931 -117981.5234 -117981.6013 0.0187 -5.1380
Dipole moment in unit cell = -0.0000 0.0000 -7.8720 D
Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e
siesta: 12 -117981.7916 -117981.5258 -117981.6052 0.0220 -5.1398
Dipole moment in unit cell = -0.0000 0.0000 -7.8693 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 13 -117981.7878 -117981.5332 -117981.6147 0.0332 -5.1321
Dipole moment in unit cell = -0.0000 0.0000 -7.8687 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 14 -117981.7848 -117981.5430 -117981.6248 0.0228 -5.1285
Dipole moment in unit cell = -0.0000 0.0000 -7.8715 D
Electric field for dipole correction = 0.000000 -0.000000 0.002176 Ry/Bohr/e
siesta: 15 -117981.7842 -117981.5601 -117981.6428 0.0071 -5.1277
Dipole moment in unit cell = -0.0000 0.0000 -7.8666 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 16 -117981.7832 -117981.5934 -117981.6754 0.0097 -5.1282
Dipole moment in unit cell = -0.0000 0.0000 -7.8395 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: 17 -117981.7822 -117981.6257 -117981.7073 0.0085 -5.1316
Dipole moment in unit cell = -0.0000 0.0000 -7.8384 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: 18 -117981.7818 -117981.6451 -117981.7270 0.0048 -5.1313
Dipole moment in unit cell = -0.0000 0.0000 -7.8437 D
Electric field for dipole correction = 0.000000 -0.000000 0.002168 Ry/Bohr/e
siesta: 19 -117981.7816 -117981.6582 -117981.7401 0.0033 -5.1307
Dipole moment in unit cell = -0.0000 0.0000 -7.8465 D
Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e
siesta: 20 -117981.7813 -117981.6894 -117981.7712 0.0053 -5.1309
Dipole moment in unit cell = -0.0000 0.0000 -7.8498 D
Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e
siesta: 21 -117981.7812 -117981.6929 -117981.7748 0.0036 -5.1308
Dipole moment in unit cell = -0.0000 0.0000 -7.8523 D
Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e
siesta: 22 -117981.7812 -117981.6997 -117981.7815 0.0031 -5.1311
Dipole moment in unit cell = -0.0000 0.0000 -7.8565 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 23 -117981.7808 -117981.7213 -117981.8031 0.0013 -5.1307
Dipole moment in unit cell = -0.0000 0.0000 -7.8542 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 24 -117981.7808 -117981.7235 -117981.8054 0.0009 -5.1309
Dipole moment in unit cell = -0.0000 0.0000 -7.8538 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 25 -117981.7808 -117981.7360 -117981.8180 0.0014 -5.1312
Dipole moment in unit cell = -0.0000 0.0000 -7.8547 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 26 -117981.7808 -117981.7409 -117981.8229 0.0013 -5.1312
Dipole moment in unit cell = -0.0000 0.0000 -7.8555 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 27 -117981.7808 -117981.7456 -117981.8276 0.0010 -5.1311
Dipole moment in unit cell = -0.0000 0.0000 -7.8552 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 28 -117981.7809 -117981.7496 -117981.8315 0.0008 -5.1312
Dipole moment in unit cell = -0.0000 0.0000 -7.8554 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 29 -117981.7808 -117981.7543 -117981.8362 0.0009 -5.1314
Dipole moment in unit cell = -0.0000 0.0000 -7.8578 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 30 -117981.7808 -117981.7586 -117981.8405 0.0009 -5.1311
Dipole moment in unit cell = -0.0000 0.0000 -7.8584 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 31 -117981.7808 -117981.7625 -117981.8443 0.0009 -5.1311
Dipole moment in unit cell = -0.0000 0.0000 -7.8598 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 32 -117981.7809 -117981.7691 -117981.8510 0.0008 -5.1313
Dipole moment in unit cell = -0.0000 0.0000 -7.8591 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 33 -117981.7809 -117981.7684 -117981.8502 0.0008 -5.1314
Dipole moment in unit cell = -0.0000 0.0000 -7.8594 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 34 -117981.7808 -117981.7680 -117981.8498 0.0005 -5.1313
Dipole moment in unit cell = -0.0000 0.0000 -7.8592 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: 35 -117981.7809 -117981.7684 -117981.8502 0.0004 -5.1313
Dipole moment in unit cell = -0.0000 0.0000 -7.8580 D
Electric field for dipole correction = 0.000000 -0.000000 0.002172 Ry/Bohr/e
siesta: E_KS(eV) = -117981.7723
siesta: Atomic forces (eV/Ang):
1 0.644127 0.203365 -0.031631
2 -0.208638 -0.229127 -0.163098
3 -0.089358 0.694087 -0.017269
4 -0.742999 0.195793 -0.087848
5 0.101339 0.085566 -0.030004
6 -0.667152 0.436958 -0.165452
7 -0.725030 0.748704 0.052843
8 0.232996 -0.317488 -0.108121
9 0.396167 -1.651742 -0.195832
10 0.104943 0.158574 -0.139677
11 0.249614 0.273495 0.147760
12 0.156374 0.524087 -0.232845
13 -0.084651 -0.067748 -0.069303
14 -0.136726 -0.081870 0.358218
15 0.173752 -0.389150 0.164424
16 -0.228999 -0.307000 0.087275
17 -0.605570 -0.044354 -0.050620
18 0.177224 -0.203069 0.205840
19 -0.084296 -0.015502 -0.130713
20 0.120863 -0.048043 0.393165
21 -0.236525 -0.615087 0.063376
22 -0.040788 -0.839814 0.255986
23 0.169251 0.011838 -0.109844
24 1.075425 -0.839471 0.269894
25 0.100218 0.248930 -0.231856
26 -0.123347 -0.147984 -0.025487
27 0.341148 0.147491 -0.150156
28 0.399385 0.039164 0.101099
29 -0.106552 0.107072 -0.149453
30 -0.141868 0.130651 0.048333
31 -0.022644 -0.124419 -0.001768
32 -0.034609 0.216647 -0.081739
33 -0.109232 -0.334410 0.077739
34 -0.456912 -0.269769 0.228497
35 0.010218 -0.194896 0.155805
36 -0.112581 -0.150493 -0.109656
37 -0.086916 -0.445691 -0.132764
38 -0.198900 0.535782 -0.082925
39 -0.016100 -0.058460 0.381727
40 -0.211689 0.137916 0.166148
41 -0.148823 -0.716679 0.047847
42 0.142665 0.184456 -0.104500
43 -0.319660 -0.476886 -0.112735
44 -0.387211 0.073274 0.098150
45 0.311227 0.424320 0.047818
46 0.000614 0.436243 -0.094751
47 -0.045312 0.025424 -0.030433
48 0.492171 0.334593 0.034174
49 -0.079565 0.030500 0.071254
50 0.043506 -0.048630 0.237339
51 0.048835 0.064250 -0.000865
52 -0.000670 -0.031400 0.340082
53 0.010550 0.107650 0.405835
54 -0.041066 -0.060616 0.334472
55 0.023326 0.162577 0.502389
56 0.052684 -0.095190 0.562312
57 0.029436 0.152502 0.517807
58 0.013762 0.043770 -0.040809
59 -0.040151 0.054067 0.443860
60 -0.075098 -0.138011 0.681684
61 -0.029140 0.045671 0.148208
62 -0.073108 0.011815 -0.022682
63 0.038974 0.019664 0.160836
64 -0.013281 0.076247 -0.020514
65 0.000261 0.060753 0.090105
66 0.082491 0.054229 -0.003521
67 0.059617 -0.142733 -0.111232
68 0.053875 0.002872 -0.034509
69 -0.015279 -0.137986 -0.075862
70 -0.015308 0.124562 -0.148770
71 -0.044791 -0.143464 -0.170348
72 -0.029108 0.059655 -0.018251
73 0.007730 0.002481 -0.057456
74 0.016793 0.006945 0.007808
75 0.001447 0.005714 -0.058933
76 0.005898 0.009635 -0.018598
77 -0.003305 -0.000814 -0.050766
78 -0.019078 0.002074 0.001996
79 -0.002566 0.019421 0.023038
80 -0.009497 -0.014318 0.004550
81 0.002859 0.029799 0.026514
82 0.004715 -0.018106 0.023529
83 0.001208 0.023788 0.010155
84 0.007380 -0.017721 0.009310
85 -0.002257 0.021168 0.101416
86 0.000922 0.044723 0.064253
87 0.003265 0.026424 0.106582
88 0.005121 0.043954 0.092711
89 -0.003415 0.022895 0.112142
90 -0.009007 0.044323 0.090219
91 0.003216 -0.023080 -0.113144
92 0.005645 -0.009364 -0.108139
93 -0.006323 -0.026418 -0.115175
94 -0.005811 -0.008100 -0.103588
95 0.002007 -0.021889 -0.112767
96 -0.000550 -0.003242 -0.095938
97 -0.001450 0.025394 0.153013
98 -0.001200 0.018249 0.159232
99 0.000347 0.026983 0.155949
100 0.000138 0.020084 0.161731
101 0.001351 0.024480 0.151511
102 0.002361 0.018437 0.159540
103 0.003411 -0.015346 0.019240
104 0.003539 -0.020210 0.014179
105 -0.001903 -0.016066 0.014961
106 -0.001188 -0.020042 0.010364
107 -0.001267 -0.014561 0.019541
108 -0.001421 -0.018535 0.015917
109 0.000679 -0.171389 -0.167042
110 0.000276 -0.168777 -0.171391
111 0.001232 -0.170370 -0.168353
112 0.000979 -0.167380 -0.172482
113 -0.002711 -0.169655 -0.168555
114 -0.001993 -0.168425 -0.172865
115 -0.000643 0.066823 -0.204685
116 -0.001237 0.072439 -0.204332
117 -0.001555 0.066053 -0.201788
118 -0.001571 0.070612 -0.203860
119 0.002047 0.064258 -0.204620
120 0.001113 0.071888 -0.202617
121 -0.000314 0.067931 -0.342114
122 -0.000262 0.066006 -0.338738
123 0.000593 0.068882 -0.336186
124 0.000597 0.066836 -0.335250
125 -0.000395 0.067317 -0.349520
126 -0.000186 0.064656 -0.349868
127 -0.000056 -0.030023 -0.205728
128 0.000012 -0.030685 -0.207966
129 0.000113 -0.030823 -0.210648
130 -0.000000 -0.031078 -0.210213
131 -0.000068 -0.028855 -0.197386
132 -0.000100 -0.028987 -0.196391
133 0.816310 1.322626 -0.312152
----------------------------------------
Tot -0.150639 -0.792923 -0.565391
----------------------------------------
Max 1.651742
Res 0.236017 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.651742 constrained
Stress-tensor-Voigt (kbar): -19.13 -17.56 -8.20 0.09 -0.55 -0.65
(Free)E + p*V (eV/cell) -117932.3469
Target enthalpy (eV/cell) -117981.8542
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.750 1.852 -0.028 1.634 1.887 1.670 -0.078 -0.138 -0.077
0.006 0.006 0.004 0.006 0.006
2 6.726 1.849 -0.025 1.644 1.863 1.651 -0.075 -0.131 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.750 1.853 -0.029 1.650 1.918 1.614 -0.072 -0.135 -0.077
0.007 0.006 0.004 0.005 0.006
4 6.780 1.805 -0.018 1.724 1.810 1.721 -0.093 -0.099 -0.095
0.008 0.005 0.003 0.004 0.005
5 6.731 1.851 -0.026 1.652 1.884 1.628 -0.076 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.765 1.852 -0.030 1.650 1.889 1.654 -0.080 -0.129 -0.070
0.007 0.005 0.004 0.006 0.007
7 6.786 1.864 -0.043 1.676 1.864 1.710 -0.093 -0.122 -0.099
0.006 0.006 0.004 0.006 0.008
8 6.743 1.853 -0.029 1.661 1.884 1.632 -0.079 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.798 1.800 -0.018 1.752 1.813 1.717 -0.107 -0.098 -0.087
0.004 0.005 0.003 0.005 0.009
10 6.744 1.852 -0.027 1.678 1.879 1.621 -0.080 -0.136 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.745 1.848 -0.028 1.657 1.900 1.628 -0.076 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.787 1.795 -0.011 1.699 1.812 1.731 -0.080 -0.093 -0.091
0.007 0.004 0.004 0.005 0.005
25 6.805 1.862 -0.043 1.748 1.749 1.761 -0.099 -0.108 -0.099
0.006 0.008 0.006 0.008 0.006
26 6.806 1.860 -0.043 1.753 1.756 1.756 -0.102 -0.108 -0.102
0.006 0.008 0.005 0.008 0.007
27 6.795 1.880 -0.050 1.707 1.807 1.736 -0.103 -0.116 -0.099
0.008 0.006 0.007 0.006 0.006
28 6.803 1.859 -0.042 1.755 1.750 1.753 -0.098 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.793 1.859 -0.040 1.750 1.739 1.754 -0.101 -0.104 -0.097
0.006 0.008 0.005 0.007 0.006
30 6.791 1.858 -0.039 1.745 1.748 1.747 -0.099 -0.105 -0.098
0.006 0.007 0.005 0.007 0.006
31 6.789 1.860 -0.040 1.751 1.742 1.747 -0.099 -0.106 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.805 1.859 -0.042 1.758 1.755 1.748 -0.101 -0.106 -0.100
0.007 0.008 0.006 0.008 0.006
33 6.796 1.861 -0.041 1.751 1.760 1.737 -0.099 -0.108 -0.096
0.006 0.007 0.005 0.008 0.006
34 6.759 1.873 -0.045 1.749 1.736 1.708 -0.100 -0.091 -0.099
0.007 0.005 0.005 0.005 0.007
35 6.799 1.860 -0.041 1.748 1.761 1.745 -0.099 -0.109 -0.098
0.006 0.008 0.005 0.007 0.007
36 6.821 1.874 -0.053 1.751 1.822 1.721 -0.108 -0.120 -0.103
0.007 0.006 0.007 0.006 0.009
49 6.826 1.856 -0.044 1.772 1.755 1.768 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.829 1.856 -0.044 1.773 1.753 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.770 1.751 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.752 1.765 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.767 1.753 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.758 1.760 -0.101 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
56 6.817 1.855 -0.042 1.761 1.759 1.761 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.830 1.857 -0.045 1.770 1.758 1.773 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.856 -0.041 1.758 1.757 1.758 -0.102 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.359 0.222 1.967 1.980 1.968 1.980 1.958 0.009
0.007 0.009 0.007 0.009 0.228 0.223 0.225
14 11.140 0.310 0.255 1.961 1.970 1.963 1.970 1.958 0.009
0.009 0.011 0.010 0.010 0.229 0.239 0.236
15 11.164 0.413 0.227 1.965 1.982 1.967 1.990 1.963 0.011
0.006 0.004 0.003 0.009 0.231 0.188 0.204
16 11.133 0.333 0.240 1.957 1.980 1.966 1.974 1.965 0.009
0.007 0.010 0.009 0.010 0.212 0.228 0.233
17 11.136 0.333 0.240 1.965 1.976 1.966 1.978 1.961 0.010
0.008 0.010 0.007 0.009 0.226 0.230 0.217
18 11.132 0.325 0.245 1.955 1.977 1.966 1.974 1.965 0.010
0.008 0.011 0.008 0.010 0.220 0.230 0.229
19 11.131 0.323 0.248 1.949 1.974 1.959 1.974 1.957 0.011
0.010 0.012 0.009 0.011 0.232 0.233 0.230
20 11.136 0.309 0.251 1.973 1.973 1.972 1.976 1.958 0.008
0.007 0.010 0.007 0.009 0.227 0.233 0.223
21 11.137 0.316 0.253 1.946 1.974 1.966 1.971 1.964 0.010
0.009 0.011 0.009 0.011 0.235 0.236 0.228
22 11.109 0.018 0.440 1.977 1.978 1.983 1.975 1.978 0.007
0.006 0.003 0.006 0.007 0.249 0.238 0.247
23 11.140 0.321 0.250 1.951 1.972 1.966 1.971 1.962 0.010
0.009 0.011 0.009 0.010 0.233 0.237 0.229
24 11.184 0.432 0.229 1.963 1.988 1.966 1.984 1.965 0.009
0.003 0.004 0.005 0.011 0.214 0.185 0.224
37 11.212 0.332 0.258 1.976 1.980 1.973 1.977 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.237 0.245
38 11.173 0.350 0.229 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.229
39 11.216 0.360 0.238 1.976 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.232 0.233 0.243
40 11.196 0.384 0.212 1.974 1.979 1.972 1.979 1.976 0.006
0.006 0.008 0.005 0.006 0.233 0.226 0.231
41 11.192 0.358 0.228 1.976 1.976 1.973 1.979 1.974 0.005
0.006 0.007 0.005 0.006 0.232 0.227 0.238
42 11.183 0.370 0.217 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.007 0.232 0.224 0.230
43 11.181 0.365 0.221 1.973 1.977 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.231 0.222 0.233
44 11.185 0.358 0.224 1.976 1.979 1.975 1.978 1.972 0.006
0.006 0.008 0.006 0.006 0.233 0.231 0.228
45 11.185 0.368 0.220 1.974 1.979 1.973 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.231 0.222 0.235
46 11.190 0.368 0.219 1.977 1.979 1.975 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.234 0.227 0.228
47 11.189 0.375 0.215 1.972 1.979 1.974 1.979 1.976 0.006
0.006 0.008 0.006 0.007 0.225 0.227 0.235
48 11.199 0.332 0.254 1.977 1.976 1.972 1.980 1.975 0.005
0.005 0.007 0.005 0.004 0.241 0.234 0.229
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.233
62 11.166 0.324 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.234
65 11.170 0.330 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.168 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.233
67 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.174 0.344 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.230
69 11.170 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
70 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.228
72 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.023 0.442 0.038 0.171 0.289 0.163 0.108 0.054 0.128
0.158 0.119 0.066 0.134 0.152
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1501 MB
siesta: ==============================
Begin CG move = 81
==============================
outcoor: Atomic coordinates (fractional):
0.48171291 0.42059552 0.37827451 1 1 O
0.48377673 0.92091866 0.37486349 1 2 O
0.98712752 0.15109156 0.37965427 1 3 O
0.99562767 0.65796956 0.37760028 1 4 O
0.65249595 0.17156254 0.37602870 1 5 O
0.63618151 0.67849347 0.38209984 1 6 O
0.83224690 0.42357714 0.37681081 1 7 O
0.81679562 0.91649209 0.37647204 1 8 O
0.14154607 0.43596674 0.37744239 1 9 O
0.15260625 0.91282375 0.37821131 1 10 O
0.31701889 0.17234205 0.37538850 1 11 O
0.30934977 0.66247556 0.38227495 1 12 O
0.65221967 0.34029278 0.36826512 2 13 Zn
0.65089473 0.83721393 0.36539172 2 14 Zn
0.98908701 0.31705871 0.37815153 2 15 Zn
0.98536534 0.83731721 0.36710217 2 16 Zn
0.31890532 0.33913208 0.36650766 2 17 Zn
0.31804281 0.83023143 0.36778646 2 18 Zn
0.48526568 0.08838884 0.36578060 2 19 Zn
0.48207002 0.58708359 0.36738270 2 20 Zn
0.15763516 0.07853699 0.36697765 2 21 Zn
-0.02320655 0.50869784 0.34539545 2 22 Zn
0.81579766 0.08309181 0.36598634 2 23 Zn
0.79854577 0.59568696 0.38088584 2 24 Zn
0.64635622 0.33726525 0.32493395 1 25 O
0.65357027 0.83089171 0.32276480 1 26 O
0.98353875 0.34336494 0.32450792 1 27 O
0.98329965 0.83819487 0.32391235 1 28 O
0.32097352 0.33136172 0.32360167 1 29 O
0.31687086 0.82713111 0.32399982 1 30 O
0.48704253 0.08304791 0.32201344 1 31 O
0.48547910 0.58593570 0.32435361 1 32 O
0.14978489 0.08588022 0.32303266 1 33 O
0.14210621 0.58413214 0.32329180 1 34 O
0.81837524 0.08921162 0.32221233 1 35 O
0.82282042 0.58500982 0.32327371 1 36 O
0.80732956 0.41390409 0.30873780 2 37 Zn
0.81773631 0.92037331 0.30949305 2 38 Zn
0.15987214 0.41222720 0.30824982 2 39 Zn
0.15329924 0.91685983 0.30961559 2 40 Zn
0.48401814 0.42158713 0.30965122 2 41 Zn
0.48319587 0.91263218 0.31008131 2 42 Zn
0.65136426 0.17298561 0.30911344 2 43 Zn
0.65296057 0.66389253 0.30904991 2 44 Zn
0.31770140 0.16308186 0.30898319 2 45 Zn
0.31584116 0.66158758 0.30913602 2 46 Zn
0.98519869 0.17330640 0.30948807 2 47 Zn
0.97634429 0.67944261 0.30703298 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15658479 0.58857233 0.37959846 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 82
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.0444 D
Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.0139 -117981.8756 -117981.9574 0.0628 -5.1729
Dipole moment in unit cell = -0.0000 0.0000 -47.5625 D
Electric field for dipole correction = 0.000000 -0.000000 0.013146 Ry/Bohr/e
siesta: 2 -118361.4238 -117974.5164 -117974.6064 5.9334 -2.2415
Dipole moment in unit cell = -0.0000 0.0000 -7.4524 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 3 -117981.9379 -117981.8571 -117981.9663 0.0488 -5.1468
Dipole moment in unit cell = -0.0000 0.0000 -7.5682 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 4 -117981.9316 -117981.8507 -117981.9398 0.0479 -5.1369
Dipole moment in unit cell = -0.0000 0.0000 -7.7502 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 5 -117981.9231 -117981.8379 -117981.9241 0.0442 -5.1209
Dipole moment in unit cell = -0.0000 0.0000 -7.9580 D
Electric field for dipole correction = 0.000000 -0.000000 0.002200 Ry/Bohr/e
siesta: 6 -117981.9071 -117981.8132 -117981.8950 0.0339 -5.1060
Dipole moment in unit cell = -0.0000 0.0000 -7.9525 D
Electric field for dipole correction = 0.000000 -0.000000 0.002198 Ry/Bohr/e
siesta: 7 -117981.8953 -117981.7897 -117981.8681 0.0315 -5.1174
Dipole moment in unit cell = -0.0000 0.0000 -7.9725 D
Electric field for dipole correction = 0.000000 -0.000000 0.002204 Ry/Bohr/e
siesta: 8 -117981.8949 -117981.7749 -117981.8543 0.0212 -5.1200
Dipole moment in unit cell = -0.0000 0.0000 -8.1192 D
Electric field for dipole correction = 0.000000 -0.000000 0.002244 Ry/Bohr/e
siesta: 9 -117981.8960 -117981.7496 -117981.8290 0.0191 -5.1091
Dipole moment in unit cell = -0.0000 0.0000 -7.9512 D
Electric field for dipole correction = 0.000000 -0.000000 0.002198 Ry/Bohr/e
siesta: 10 -117981.8917 -117981.7449 -117981.8213 0.0174 -5.1324
Dipole moment in unit cell = -0.0000 0.0000 -7.8154 D
Electric field for dipole correction = 0.000000 -0.000000 0.002160 Ry/Bohr/e
siesta: 11 -117981.8888 -117981.7479 -117981.8274 0.0166 -5.1478
Dipole moment in unit cell = -0.0000 0.0000 -7.8523 D
Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e
siesta: 12 -117981.8882 -117981.7453 -117981.8280 0.0084 -5.1433
Dipole moment in unit cell = -0.0000 0.0000 -7.8122 D
Electric field for dipole correction = 0.000000 -0.000000 0.002159 Ry/Bohr/e
siesta: 13 -117981.8856 -117981.7503 -117981.8321 0.0097 -5.1438
Dipole moment in unit cell = -0.0000 0.0000 -7.8477 D
Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e
siesta: 14 -117981.8852 -117981.7550 -117981.8382 0.0059 -5.1378
Dipole moment in unit cell = -0.0000 0.0000 -7.8480 D
Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e
siesta: 15 -117981.8843 -117981.7687 -117981.8509 0.0075 -5.1327
Dipole moment in unit cell = -0.0000 0.0000 -7.8707 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 16 -117981.8840 -117981.7826 -117981.8647 0.0053 -5.1286
Dipole moment in unit cell = -0.0000 0.0000 -7.8758 D
Electric field for dipole correction = 0.000000 -0.000000 0.002177 Ry/Bohr/e
siesta: 17 -117981.8839 -117981.7890 -117981.8706 0.0032 -5.1275
Dipole moment in unit cell = -0.0000 0.0000 -7.8808 D
Electric field for dipole correction = 0.000000 -0.000000 0.002178 Ry/Bohr/e
siesta: 18 -117981.8835 -117981.8076 -117981.8890 0.0028 -5.1286
Dipole moment in unit cell = -0.0000 0.0000 -7.8529 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 19 -117981.8831 -117981.8235 -117981.9046 0.0017 -5.1327
Dipole moment in unit cell = -0.0000 0.0000 -7.8531 D
Electric field for dipole correction = 0.000000 -0.000000 0.002171 Ry/Bohr/e
siesta: 20 -117981.8832 -117981.8270 -117981.9086 0.0014 -5.1328
Dipole moment in unit cell = -0.0000 0.0000 -7.8698 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 21 -117981.8831 -117981.8333 -117981.9150 0.0014 -5.1310
Dipole moment in unit cell = -0.0000 0.0000 -7.8692 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 22 -117981.8831 -117981.8343 -117981.9157 0.0015 -5.1311
Dipole moment in unit cell = -0.0000 0.0000 -7.8694 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 23 -117981.8831 -117981.8342 -117981.9156 0.0013 -5.1311
Dipole moment in unit cell = -0.0000 0.0000 -7.8619 D
Electric field for dipole correction = 0.000000 -0.000000 0.002173 Ry/Bohr/e
siesta: 24 -117981.8830 -117981.8361 -117981.9176 0.0011 -5.1322
Dipole moment in unit cell = -0.0000 0.0000 -7.8687 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 25 -117981.8829 -117981.8531 -117981.9347 0.0009 -5.1312
Dipole moment in unit cell = -0.0000 0.0000 -7.8675 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 26 -117981.8829 -117981.8549 -117981.9366 0.0009 -5.1314
Dipole moment in unit cell = -0.0000 0.0000 -7.8677 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: 27 -117981.8828 -117981.8630 -117981.9447 0.0007 -5.1319
Dipole moment in unit cell = -0.0000 0.0000 -7.8668 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 28 -117981.8829 -117981.8648 -117981.9465 0.0005 -5.1319
Dipole moment in unit cell = -0.0000 0.0000 -7.8667 D
Electric field for dipole correction = 0.000000 -0.000000 0.002174 Ry/Bohr/e
siesta: 29 -117981.8829 -117981.8662 -117981.9479 0.0004 -5.1320
Dipole moment in unit cell = -0.0000 0.0000 -7.8680 D
Electric field for dipole correction = 0.000000 -0.000000 0.002175 Ry/Bohr/e
siesta: E_KS(eV) = -117981.8673
siesta: Atomic forces (eV/Ang):
1 0.383955 0.162911 -0.023449
2 -0.164797 -0.069133 -0.139894
3 0.013036 0.293129 0.046820
4 -0.414393 -0.039659 0.019755
5 0.061556 -0.032147 -0.034565
6 -0.293058 0.208106 -0.061510
7 -0.298137 0.471279 -0.267107
8 0.124684 -0.114781 -0.114791
9 0.263390 -0.656956 -0.059227
10 0.074448 0.122315 -0.110324
11 0.026924 -0.007044 0.081784
12 0.117143 0.186697 -0.246277
13 -0.062257 -0.038651 -0.089282
14 -0.133173 0.006227 0.248662
15 -0.094953 0.022383 0.095284
16 -0.083083 -0.139561 0.047683
17 -0.294936 -0.047039 -0.071127
18 0.048412 -0.219859 0.006267
19 -0.063069 -0.043265 -0.034182
20 0.034318 0.070810 0.341900
21 -0.089387 -0.195872 0.111533
22 -0.325646 -0.609381 0.101096
23 0.163921 -0.043730 -0.069434
24 0.417033 -0.213516 0.179351
25 0.067157 -0.058869 -0.232805
26 -0.042393 -0.076063 -0.053323
27 0.147673 0.095502 -0.077878
28 0.128697 -0.052675 0.025471
29 -0.089952 0.081685 -0.068559
30 -0.053214 0.110833 0.004751
31 -0.048533 -0.085927 0.039026
32 -0.154196 0.217185 -0.079691
33 -0.038608 -0.154077 0.035866
34 -0.265537 -0.203971 0.236441
35 -0.012439 -0.104213 0.142270
36 -0.124028 -0.128720 -0.024228
37 0.051727 -0.294090 -0.067628
38 -0.099387 0.310820 0.004562
39 -0.027540 0.112395 0.201613
40 -0.107103 0.105046 0.069333
41 -0.049094 -0.398832 -0.008808
42 0.085819 0.077608 -0.114411
43 -0.178305 -0.267695 -0.002163
44 -0.231523 0.023217 0.037374
45 0.149133 0.156785 0.026726
46 -0.028646 0.268089 0.068324
47 0.010362 -0.074993 -0.022434
48 0.391184 0.266326 0.101566
49 -0.066790 0.026822 0.154283
50 0.042982 -0.047369 0.245384
51 0.045156 0.027873 -0.070952
52 -0.001418 -0.045547 0.360637
53 0.008325 0.091955 0.422242
54 -0.037940 -0.066065 0.391834
55 0.022640 0.159746 0.482599
56 0.062340 -0.102270 0.630519
57 0.023634 0.165889 0.544874
58 -0.025378 0.072743 -0.102889
59 -0.038085 0.060144 0.453618
60 -0.051148 -0.113962 0.620400
61 -0.021834 0.048255 0.134728
62 -0.076581 0.017736 -0.023978
63 0.021696 0.005213 0.155984
64 -0.003244 0.069129 -0.013359
65 0.010056 0.051886 0.102087
66 0.073474 0.046078 0.041009
67 0.056379 -0.139066 -0.124177
68 0.057818 0.015848 -0.040688
69 -0.005907 -0.126216 -0.087867
70 -0.004493 0.125231 -0.167746
71 -0.049228 -0.128200 -0.171113
72 -0.042843 0.049088 -0.013673
73 0.007456 0.003208 -0.050877
74 0.017360 0.004443 0.005850
75 0.003334 0.007021 -0.058581
76 0.004716 0.009015 -0.019399
77 -0.005331 -0.000264 -0.049566
78 -0.019224 0.003756 0.005727
79 -0.002019 0.019545 0.017371
80 -0.010118 -0.014700 0.001728
81 0.000705 0.028773 0.025992
82 0.003305 -0.015672 0.022220
83 0.003435 0.021668 0.012640
84 0.009325 -0.016332 0.008490
85 -0.000417 0.022411 0.099582
86 -0.000076 0.045215 0.064760
87 0.003462 0.028436 0.107546
88 0.006084 0.044823 0.091589
89 -0.005305 0.023306 0.109324
90 -0.008942 0.044214 0.091913
91 0.004865 -0.024780 -0.111978
92 0.006168 -0.010003 -0.107700
93 -0.005783 -0.025649 -0.115843
94 -0.005720 -0.010419 -0.105123
95 -0.000180 -0.022150 -0.111859
96 -0.001108 -0.003802 -0.094894
97 -0.001436 0.024871 0.152684
98 -0.001398 0.018090 0.159384
99 0.000014 0.026669 0.156378
100 0.000352 0.020091 0.162024
101 0.001800 0.024317 0.152125
102 0.002362 0.018492 0.159380
103 0.003396 -0.015322 0.019056
104 0.003563 -0.019754 0.014479
105 -0.001577 -0.015918 0.014586
106 -0.001001 -0.019847 0.010309
107 -0.001510 -0.014169 0.019368
108 -0.001526 -0.018407 0.015816
109 0.000333 -0.171293 -0.167149
110 0.000410 -0.168909 -0.171501
111 0.001431 -0.170237 -0.168490
112 0.000991 -0.167440 -0.172794
113 -0.002680 -0.169497 -0.169058
114 -0.002216 -0.168523 -0.172914
115 -0.000645 0.066851 -0.204929
116 -0.001150 0.072319 -0.204518
117 -0.001664 0.066194 -0.202171
118 -0.001728 0.070310 -0.203989
119 0.002090 0.064161 -0.204481
120 0.001114 0.071835 -0.202744
121 -0.000234 0.067900 -0.341774
122 -0.000281 0.066067 -0.338399
123 0.000598 0.068844 -0.335828
124 0.000649 0.066932 -0.334896
125 -0.000440 0.067364 -0.349182
126 -0.000196 0.064657 -0.349488
127 -0.000040 -0.030056 -0.205852
128 0.000003 -0.030714 -0.208086
129 0.000115 -0.030850 -0.210774
130 0.000013 -0.031093 -0.210333
131 -0.000076 -0.028872 -0.197507
132 -0.000095 -0.029022 -0.196506
133 0.532255 0.700933 -0.210868
----------------------------------------
Tot -0.569614 -0.227389 -0.735614
----------------------------------------
Max 0.700933
Res 0.155388 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.700933 constrained
Stress-tensor-Voigt (kbar): -18.82 -17.77 -8.21 0.03 -0.48 -0.46
(Free)E + p*V (eV/cell) -117932.5471
Target enthalpy (eV/cell) -117981.9490
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.851 -0.028 1.633 1.890 1.670 -0.077 -0.139 -0.078
0.006 0.006 0.004 0.006 0.006
2 6.730 1.848 -0.025 1.644 1.867 1.652 -0.076 -0.131 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.757 1.850 -0.029 1.651 1.924 1.619 -0.070 -0.137 -0.079
0.007 0.006 0.004 0.006 0.007
4 6.781 1.808 -0.019 1.722 1.811 1.720 -0.093 -0.099 -0.094
0.008 0.005 0.003 0.004 0.005
5 6.732 1.851 -0.026 1.650 1.888 1.627 -0.076 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.765 1.853 -0.031 1.644 1.895 1.657 -0.079 -0.132 -0.071
0.007 0.006 0.004 0.006 0.007
7 6.784 1.858 -0.039 1.662 1.887 1.699 -0.087 -0.130 -0.096
0.006 0.006 0.003 0.006 0.008
8 6.742 1.853 -0.028 1.659 1.884 1.632 -0.080 -0.134 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.792 1.803 -0.019 1.736 1.817 1.718 -0.101 -0.099 -0.090
0.004 0.005 0.003 0.005 0.009
10 6.747 1.851 -0.027 1.680 1.880 1.623 -0.080 -0.136 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.740 1.849 -0.027 1.654 1.897 1.627 -0.075 -0.136 -0.077
0.006 0.006 0.004 0.006 0.007
12 6.783 1.798 -0.011 1.698 1.801 1.731 -0.078 -0.091 -0.091
0.008 0.004 0.004 0.005 0.005
25 6.803 1.862 -0.043 1.750 1.749 1.756 -0.100 -0.107 -0.098
0.006 0.008 0.006 0.008 0.006
26 6.803 1.860 -0.042 1.750 1.755 1.756 -0.101 -0.107 -0.101
0.006 0.008 0.005 0.008 0.007
27 6.797 1.881 -0.052 1.712 1.799 1.743 -0.104 -0.115 -0.101
0.008 0.006 0.007 0.006 0.006
28 6.804 1.860 -0.042 1.757 1.749 1.752 -0.098 -0.107 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.801 1.860 -0.042 1.752 1.746 1.755 -0.101 -0.105 -0.098
0.006 0.008 0.006 0.007 0.006
30 6.788 1.858 -0.039 1.745 1.744 1.747 -0.098 -0.104 -0.098
0.006 0.007 0.005 0.007 0.006
31 6.794 1.860 -0.040 1.751 1.747 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.802 1.859 -0.042 1.757 1.753 1.747 -0.101 -0.106 -0.099
0.007 0.008 0.006 0.008 0.006
33 6.794 1.860 -0.041 1.750 1.757 1.738 -0.099 -0.108 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.771 1.874 -0.046 1.745 1.760 1.708 -0.101 -0.099 -0.100
0.007 0.005 0.005 0.005 0.007
35 6.801 1.860 -0.042 1.748 1.763 1.747 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.007
36 6.814 1.877 -0.053 1.749 1.812 1.722 -0.107 -0.118 -0.103
0.007 0.006 0.007 0.006 0.008
49 6.825 1.856 -0.044 1.771 1.754 1.768 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.770 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.830 1.856 -0.044 1.774 1.755 1.771 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.769 1.751 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.752 1.765 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.766 1.753 1.760 -0.103 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.756 1.758 1.762 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.856 -0.041 1.760 1.758 1.760 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.831 1.857 -0.045 1.769 1.758 1.773 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.856 -0.041 1.759 1.757 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.144 0.348 0.228 1.965 1.980 1.967 1.979 1.956 0.010
0.007 0.009 0.007 0.009 0.228 0.225 0.225
14 11.137 0.307 0.256 1.961 1.970 1.962 1.970 1.956 0.010
0.009 0.011 0.010 0.010 0.230 0.239 0.236
15 11.169 0.402 0.232 1.965 1.982 1.967 1.990 1.962 0.011
0.006 0.005 0.003 0.009 0.234 0.198 0.204
16 11.129 0.326 0.244 1.957 1.980 1.966 1.974 1.965 0.009
0.007 0.010 0.009 0.010 0.212 0.228 0.233
17 11.133 0.328 0.242 1.965 1.975 1.967 1.978 1.960 0.010
0.008 0.010 0.007 0.009 0.227 0.230 0.217
18 11.128 0.321 0.247 1.955 1.977 1.965 1.974 1.965 0.010
0.008 0.011 0.009 0.010 0.218 0.230 0.229
19 11.133 0.323 0.247 1.950 1.974 1.960 1.974 1.957 0.011
0.010 0.011 0.009 0.011 0.232 0.233 0.230
20 11.139 0.313 0.250 1.973 1.972 1.972 1.976 1.958 0.008
0.008 0.010 0.007 0.009 0.227 0.234 0.221
21 11.140 0.323 0.248 1.946 1.974 1.966 1.973 1.965 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.227
22 11.113 0.013 0.444 1.977 1.978 1.983 1.975 1.978 0.007
0.005 0.003 0.006 0.007 0.250 0.237 0.250
23 11.139 0.321 0.249 1.951 1.973 1.966 1.971 1.962 0.010
0.009 0.011 0.009 0.010 0.232 0.236 0.229
24 11.185 0.421 0.233 1.964 1.988 1.966 1.984 1.964 0.009
0.004 0.004 0.005 0.011 0.217 0.191 0.224
37 11.214 0.342 0.253 1.976 1.980 1.973 1.977 1.976 0.004
0.005 0.007 0.005 0.006 0.232 0.236 0.243
38 11.176 0.354 0.227 1.973 1.979 1.972 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.229
39 11.210 0.348 0.246 1.976 1.980 1.973 1.978 1.976 0.004
0.005 0.006 0.005 0.005 0.233 0.234 0.241
40 11.191 0.377 0.215 1.973 1.979 1.972 1.978 1.975 0.006
0.006 0.008 0.006 0.006 0.233 0.226 0.231
41 11.190 0.355 0.229 1.976 1.977 1.973 1.978 1.974 0.005
0.006 0.007 0.005 0.006 0.232 0.227 0.238
42 11.185 0.374 0.216 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.007 0.232 0.224 0.230
43 11.185 0.368 0.220 1.974 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.231 0.223 0.234
44 11.188 0.365 0.221 1.977 1.979 1.975 1.978 1.972 0.006
0.006 0.008 0.006 0.006 0.233 0.230 0.228
45 11.185 0.368 0.220 1.974 1.979 1.973 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.235
46 11.191 0.369 0.219 1.977 1.979 1.975 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.234 0.228 0.229
47 11.190 0.378 0.214 1.972 1.979 1.974 1.979 1.976 0.006
0.006 0.008 0.006 0.006 0.223 0.227 0.236
48 11.200 0.331 0.256 1.977 1.976 1.972 1.980 1.976 0.005
0.005 0.007 0.005 0.004 0.241 0.234 0.230
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.168 0.325 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.234
65 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.164 0.326 0.239 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
67 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
68 11.174 0.345 0.229 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.231
69 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
70 11.175 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
71 11.177 0.342 0.232 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.228
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.016 0.461 0.036 0.170 0.281 0.167 0.112 0.055 0.126
0.150 0.113 0.061 0.133 0.151
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 27. Mean atomic displacement = 0.0454
* Maximum dynamic memory allocated = 1505 MB
siesta: ==============================
Begin CG move = 82
==============================
outcoor: Atomic coordinates (fractional):
0.48350327 0.42154137 0.37843931 1 1 O
0.48239572 0.92083342 0.37479458 1 2 O
0.98791996 0.14838732 0.38059539 1 3 O
0.99249620 0.65680666 0.37798509 1 4 O
0.65331331 0.17126692 0.37593985 1 5 O
0.63388632 0.67907992 0.38228306 1 6 O
0.83560775 0.42556213 0.37524996 1 7 O
0.81660248 0.91568917 0.37629493 1 8 O
0.14068028 0.43367309 0.37841614 1 9 O
0.15333714 0.91348603 0.37791357 1 10 O
0.31695833 0.17131572 0.37548418 1 11 O
0.30796506 0.66042767 0.38080368 1 12 O
0.65247569 0.34070696 0.36792972 2 13 Zn
0.64962672 0.83732335 0.36535339 2 14 Zn
0.99017355 0.31536204 0.38012325 2 15 Zn
0.98552732 0.83723087 0.36695421 2 16 Zn
0.31919730 0.33855955 0.36655488 2 17 Zn
0.31763394 0.82843824 0.36727993 2 18 Zn
0.48536102 0.08806237 0.36590655 2 19 Zn
0.48081263 0.58775107 0.36758851 2 20 Zn
0.15846534 0.07882691 0.36716630 2 21 Zn
-0.03346264 0.50415039 0.34593391 2 22 Zn
0.81686303 0.08144129 0.36600448 2 23 Zn
0.79914234 0.59689904 0.38251181 2 24 Zn
0.64567960 0.33608350 0.32459321 1 25 O
0.65347393 0.83119755 0.32250540 1 26 O
0.98231669 0.34315772 0.32417270 1 27 O
0.98283591 0.83614830 0.32367653 1 28 O
0.32057531 0.33221098 0.32365353 1 29 O
0.31692965 0.82757055 0.32364102 1 30 O
0.48677000 0.08289263 0.32215197 1 31 O
0.48438260 0.58816164 0.32422684 1 32 O
0.14973888 0.08634868 0.32307828 1 33 O
0.14189896 0.58248502 0.32495202 1 34 O
0.81833764 0.08860350 0.32240916 1 35 O
0.82083318 0.58443381 0.32255282 1 36 O
0.80745283 0.41259185 0.30852223 2 37 Zn
0.81784141 0.92076887 0.30954901 2 38 Zn
0.15856358 0.41337463 0.30857685 2 39 Zn
0.15285625 0.91825623 0.30958973 2 40 Zn
0.48407539 0.42186751 0.30955319 2 41 Zn
0.48341269 0.91285683 0.30973997 2 42 Zn
0.65118921 0.17271752 0.30928497 2 43 Zn
0.65245714 0.66450270 0.30883374 2 44 Zn
0.31816344 0.16307908 0.30896178 2 45 Zn
0.31446310 0.66179620 0.30947136 2 46 Zn
0.98523323 0.17251721 0.30944654 2 47 Zn
0.97998475 0.67797497 0.30728408 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15701295 0.58970740 0.37788162 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 83
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.6407 D
Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.3065 -117981.9074 -117981.9891 0.0912 -5.1396
Dipole moment in unit cell = -0.0000 0.0000 -64.2164 D
Electric field for dipole correction = 0.000000 -0.000000 0.017750 Ry/Bohr/e
siesta: 2 -118950.4272 -117966.9288 -117967.0129 6.9724 -1.1311
Dipole moment in unit cell = -0.0000 0.0000 -7.1906 D
Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e
siesta: 3 -117982.1401 -117981.8737 -117982.0479 0.0616 -5.1184
Dipole moment in unit cell = -0.0000 0.0000 -7.4151 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 4 -117982.1125 -117981.8564 -117981.9430 0.0625 -5.1054
Dipole moment in unit cell = -0.0000 0.0000 -7.6107 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: 5 -117982.0986 -117981.8376 -117981.9209 0.0567 -5.0946
Dipole moment in unit cell = -0.0000 0.0000 -7.6423 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 6 -117982.0930 -117981.8313 -117981.9115 0.0539 -5.0970
Dipole moment in unit cell = -0.0000 0.0000 -7.3566 D
Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e
siesta: 7 -117982.0830 -117981.8064 -117981.8864 0.0703 -5.1656
Dipole moment in unit cell = -0.0000 0.0000 -7.5079 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 8 -117982.0793 -117981.7713 -117981.8592 0.0697 -5.1702
Dipole moment in unit cell = -0.0000 0.0000 -7.7470 D
Electric field for dipole correction = 0.000000 -0.000000 0.002141 Ry/Bohr/e
siesta: 9 -117982.0690 -117981.7491 -117981.8350 0.0486 -5.1477
Dipole moment in unit cell = -0.0000 0.0000 -7.7715 D
Electric field for dipole correction = 0.000000 -0.000000 0.002148 Ry/Bohr/e
siesta: 10 -117982.0689 -117981.7417 -117981.8227 0.0633 -5.1464
Dipole moment in unit cell = -0.0000 0.0000 -7.7874 D
Electric field for dipole correction = 0.000000 -0.000000 0.002152 Ry/Bohr/e
siesta: 11 -117982.0656 -117981.7309 -117981.8123 0.0202 -5.1465
Dipole moment in unit cell = -0.0000 0.0000 -7.7522 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 12 -117982.0644 -117981.7338 -117981.8169 0.0119 -5.1482
Dipole moment in unit cell = -0.0000 0.0000 -7.8928 D
Electric field for dipole correction = 0.000000 -0.000000 0.002182 Ry/Bohr/e
siesta: 13 -117982.0620 -117981.7364 -117981.8204 0.0410 -5.1171
Dipole moment in unit cell = -0.0000 0.0000 -7.8986 D
Electric field for dipole correction = 0.000000 -0.000000 0.002183 Ry/Bohr/e
siesta: 14 -117982.0613 -117981.7422 -117981.8231 0.0182 -5.1146
Dipole moment in unit cell = -0.0000 0.0000 -7.8406 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: 15 -117982.0593 -117981.7638 -117981.8442 0.0053 -5.1218
Dipole moment in unit cell = -0.0000 0.0000 -7.7572 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 16 -117982.0576 -117981.8097 -117981.8908 0.0254 -5.1277
Dipole moment in unit cell = -0.0000 0.0000 -7.7201 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 17 -117982.0570 -117981.8497 -117981.9317 0.0128 -5.1279
Dipole moment in unit cell = -0.0000 0.0000 -7.7118 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 18 -117982.0570 -117981.8611 -117981.9429 0.0046 -5.1283
Dipole moment in unit cell = -0.0000 0.0000 -7.7228 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 19 -117982.0565 -117981.9135 -117981.9953 0.0072 -5.1235
Dipole moment in unit cell = -0.0000 0.0000 -7.7192 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 20 -117982.0563 -117981.9389 -117982.0206 0.0072 -5.1221
Dipole moment in unit cell = -0.0000 0.0000 -7.7275 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 21 -117982.0564 -117981.9458 -117982.0276 0.0045 -5.1205
Dipole moment in unit cell = -0.0000 0.0000 -7.7252 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 22 -117982.0564 -117981.9460 -117982.0276 0.0046 -5.1208
Dipole moment in unit cell = -0.0000 0.0000 -7.7238 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 23 -117982.0564 -117981.9470 -117982.0287 0.0044 -5.1210
Dipole moment in unit cell = -0.0000 0.0000 -7.7290 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 24 -117982.0564 -117981.9514 -117982.0331 0.0013 -5.1205
Dipole moment in unit cell = -0.0000 0.0000 -7.7225 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 25 -117982.0561 -117982.0193 -117982.1008 0.0048 -5.1242
Dipole moment in unit cell = -0.0000 0.0000 -7.7306 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 26 -117982.0561 -117982.0252 -117982.1069 0.0020 -5.1233
Dipole moment in unit cell = -0.0000 0.0000 -7.7308 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 27 -117982.0561 -117982.0309 -117982.1125 0.0009 -5.1232
Dipole moment in unit cell = -0.0000 0.0000 -7.7306 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 28 -117982.0561 -117982.0321 -117982.1137 0.0007 -5.1231
Dipole moment in unit cell = -0.0000 0.0000 -7.7302 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 29 -117982.0560 -117982.0379 -117982.1195 0.0007 -5.1230
Dipole moment in unit cell = -0.0000 0.0000 -7.7312 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 30 -117982.0560 -117982.0387 -117982.1203 0.0007 -5.1228
Dipole moment in unit cell = -0.0000 0.0000 -7.7322 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 31 -117982.0560 -117982.0440 -117982.1256 0.0006 -5.1226
Dipole moment in unit cell = -0.0000 0.0000 -7.7322 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 32 -117982.0560 -117982.0446 -117982.1262 0.0005 -5.1226
Dipole moment in unit cell = -0.0000 0.0000 -7.7322 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 33 -117982.0560 -117982.0449 -117982.1266 0.0004 -5.1226
Dipole moment in unit cell = -0.0000 0.0000 -7.7324 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: E_KS(eV) = -117982.0470
siesta: Atomic forces (eV/Ang):
1 0.197379 -0.028728 -0.105259
2 -0.165213 -0.166787 -0.130764
3 -0.118957 0.505824 -0.050909
4 0.057350 0.092453 -0.047899
5 0.098203 0.062073 -0.058235
6 0.085122 0.034245 -0.028661
7 -0.476438 0.235601 0.215445
8 0.082899 -0.247672 -0.066374
9 0.471962 -0.106750 -0.179698
10 0.022234 -0.142807 -0.104840
11 0.181850 0.225491 0.115753
12 0.605944 0.755670 -0.030076
13 -0.032781 -0.134223 -0.095758
14 0.005135 -0.015964 0.182903
15 0.019901 -0.164212 0.115021
16 -0.052414 -0.205230 0.067624
17 -0.250909 0.156100 0.055868
18 0.106344 0.202328 0.113675
19 -0.012704 0.038211 -0.080700
20 0.252157 -0.188071 0.069919
21 -0.153563 -0.257896 0.023507
22 -0.021253 -0.296097 0.204066
23 0.070889 0.015846 -0.025864
24 -0.023439 -0.117071 0.206954
25 0.064944 0.123141 -0.151283
26 -0.066868 -0.016425 0.054873
27 0.265223 -0.069205 -0.157071
28 0.243283 0.239013 0.124196
29 -0.068184 0.034381 -0.086583
30 -0.127900 0.160510 0.044254
31 -0.040676 -0.103574 -0.001217
32 -0.065834 -0.102052 -0.022655
33 -0.013430 -0.142578 0.062816
34 -0.240406 -0.114905 0.339698
35 0.021105 -0.026229 0.110433
36 0.044217 -0.084813 -0.220777
37 -0.116820 -0.142863 -0.187570
38 -0.084691 0.146851 -0.050714
39 -0.003216 -0.108080 0.255879
40 -0.138518 0.128283 0.103089
41 -0.110946 -0.262406 0.093427
42 0.059266 0.048962 -0.039341
43 -0.148385 -0.377734 -0.123054
44 -0.204201 -0.016398 0.096258
45 0.058881 0.242266 0.059390
46 -0.073240 0.192391 -0.152087
47 -0.036072 0.074647 0.000418
48 0.372440 0.060266 0.033782
49 -0.074445 0.004530 0.017249
50 0.043513 -0.028143 0.246678
51 0.055118 0.063930 0.074689
52 -0.002294 -0.027493 0.345424
53 0.009099 0.092742 0.392182
54 -0.039139 -0.047375 0.299322
55 0.021255 0.143030 0.513827
56 0.038361 -0.083747 0.523221
57 0.020404 0.144353 0.532064
58 0.031947 0.047638 -0.003835
59 -0.031535 0.052240 0.458049
60 -0.092397 -0.126258 0.693661
61 -0.028285 0.044266 0.131634
62 -0.074264 0.021353 0.026709
63 0.032331 0.021784 0.144322
64 -0.005849 0.080164 0.003967
65 0.006072 0.052189 0.093315
66 0.077447 0.046316 -0.000634
67 0.045605 -0.127391 -0.107177
68 0.040508 -0.003259 -0.031120
69 -0.007318 -0.118232 -0.069575
70 -0.012934 0.112368 -0.140586
71 -0.039976 -0.129572 -0.165246
72 -0.020265 0.033464 -0.013866
73 0.007530 0.003961 -0.056763
74 0.017169 0.006157 0.000917
75 0.001532 0.005362 -0.057710
76 0.004155 0.008427 -0.024135
77 -0.003371 0.000884 -0.051168
78 -0.017685 0.002380 -0.008112
79 -0.001656 0.016995 0.017778
80 -0.007563 -0.011963 0.002506
81 0.002669 0.026186 0.021341
82 0.003268 -0.015334 0.018432
83 0.000530 0.020979 0.007436
84 0.006711 -0.013722 0.006303
85 -0.001907 0.023189 0.101068
86 0.001909 0.043122 0.068926
87 0.002791 0.028608 0.107214
88 0.003598 0.041691 0.095745
89 -0.003182 0.024301 0.111894
90 -0.008536 0.042887 0.095191
91 0.003256 -0.021302 -0.109012
92 0.004733 -0.010622 -0.106137
93 -0.005497 -0.025347 -0.112195
94 -0.005161 -0.009852 -0.102676
95 0.001157 -0.021228 -0.110449
96 -0.000253 -0.004654 -0.095974
97 -0.001247 0.024842 0.152550
98 -0.000901 0.018863 0.157853
99 0.000243 0.026454 0.155358
100 -0.000048 0.020479 0.160128
101 0.001351 0.024078 0.151377
102 0.002243 0.018774 0.158575
103 0.003206 -0.015469 0.018222
104 0.003429 -0.019776 0.013629
105 -0.001700 -0.016096 0.013894
106 -0.001168 -0.019649 0.010028
107 -0.001273 -0.014701 0.017912
108 -0.001260 -0.018163 0.015540
109 0.000551 -0.171383 -0.167075
110 0.000113 -0.168950 -0.170916
111 0.001153 -0.170320 -0.168275
112 0.000902 -0.167719 -0.171634
113 -0.002574 -0.169704 -0.168566
114 -0.001749 -0.168541 -0.172297
115 -0.000446 0.067152 -0.204373
116 -0.001267 0.072037 -0.204014
117 -0.001546 0.066399 -0.201670
118 -0.001501 0.070379 -0.203755
119 0.001814 0.064621 -0.204314
120 0.001046 0.071484 -0.202477
121 -0.000296 0.067876 -0.342169
122 -0.000201 0.066123 -0.338895
123 0.000556 0.068868 -0.336258
124 0.000542 0.066941 -0.335430
125 -0.000387 0.067191 -0.349630
126 -0.000169 0.064789 -0.350042
127 -0.000057 -0.030025 -0.205657
128 0.000029 -0.030665 -0.207908
129 0.000112 -0.030824 -0.210577
130 -0.000015 -0.031064 -0.210154
131 -0.000064 -0.028877 -0.197324
132 -0.000095 -0.028971 -0.196337
133 -0.697700 -0.491366 -0.596617
----------------------------------------
Tot -0.159550 -0.279130 -0.754744
----------------------------------------
Max 0.755670
Res 0.155188 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.755670 constrained
Stress-tensor-Voigt (kbar): -18.79 -17.49 -8.16 -0.11 -0.53 -0.41
(Free)E + p*V (eV/cell) -117933.1197
Target enthalpy (eV/cell) -117982.1286
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.748 1.852 -0.028 1.633 1.886 1.670 -0.077 -0.138 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.729 1.848 -0.025 1.645 1.867 1.650 -0.075 -0.132 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.752 1.852 -0.029 1.649 1.918 1.618 -0.071 -0.135 -0.078
0.007 0.006 0.004 0.005 0.006
4 6.774 1.803 -0.017 1.723 1.817 1.704 -0.093 -0.100 -0.089
0.008 0.005 0.003 0.004 0.005
5 6.730 1.851 -0.026 1.652 1.885 1.626 -0.076 -0.135 -0.075
0.006 0.006 0.004 0.006 0.006
6 6.762 1.852 -0.031 1.643 1.893 1.658 -0.079 -0.131 -0.073
0.007 0.005 0.004 0.006 0.007
7 6.794 1.866 -0.046 1.683 1.860 1.717 -0.095 -0.121 -0.102
0.006 0.006 0.004 0.006 0.009
8 6.746 1.852 -0.029 1.661 1.887 1.633 -0.080 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.769 1.794 -0.012 1.706 1.824 1.709 -0.089 -0.101 -0.087
0.004 0.004 0.003 0.005 0.009
10 6.746 1.851 -0.027 1.678 1.882 1.623 -0.079 -0.137 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.849 -0.027 1.657 1.901 1.624 -0.076 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.813 1.802 -0.017 1.711 1.813 1.751 -0.083 -0.093 -0.098
0.008 0.005 0.004 0.005 0.005
25 6.806 1.862 -0.044 1.749 1.752 1.758 -0.099 -0.108 -0.099
0.007 0.008 0.006 0.008 0.006
26 6.802 1.860 -0.042 1.749 1.755 1.755 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
27 6.800 1.880 -0.051 1.712 1.810 1.738 -0.105 -0.117 -0.100
0.009 0.006 0.007 0.006 0.006
28 6.804 1.859 -0.042 1.752 1.751 1.755 -0.097 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.798 1.860 -0.041 1.751 1.745 1.755 -0.101 -0.105 -0.098
0.006 0.008 0.005 0.007 0.006
30 6.791 1.857 -0.039 1.744 1.749 1.749 -0.098 -0.105 -0.099
0.006 0.007 0.005 0.007 0.006
31 6.794 1.860 -0.040 1.752 1.746 1.748 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.799 1.858 -0.041 1.755 1.755 1.742 -0.101 -0.106 -0.098
0.007 0.007 0.006 0.008 0.006
33 6.796 1.860 -0.041 1.749 1.760 1.738 -0.098 -0.108 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.759 1.873 -0.045 1.747 1.728 1.715 -0.099 -0.090 -0.100
0.006 0.005 0.006 0.005 0.007
35 6.802 1.860 -0.042 1.748 1.763 1.748 -0.099 -0.109 -0.100
0.006 0.008 0.005 0.007 0.007
36 6.814 1.873 -0.051 1.745 1.822 1.720 -0.106 -0.119 -0.102
0.007 0.006 0.007 0.006 0.008
49 6.827 1.856 -0.044 1.772 1.756 1.768 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.827 1.856 -0.044 1.771 1.754 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.769 1.751 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.767 1.752 1.766 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.855 -0.041 1.755 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.816 1.856 -0.042 1.760 1.760 1.761 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.757 1.759 -0.101 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.829 1.857 -0.044 1.769 1.758 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.810 1.856 -0.041 1.757 1.756 1.758 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.357 0.223 1.966 1.980 1.967 1.980 1.958 0.010
0.007 0.009 0.007 0.009 0.229 0.223 0.224
14 11.139 0.311 0.255 1.961 1.970 1.962 1.970 1.956 0.010
0.009 0.011 0.010 0.010 0.229 0.239 0.235
15 11.167 0.416 0.227 1.966 1.982 1.967 1.990 1.963 0.011
0.006 0.004 0.003 0.009 0.232 0.188 0.204
16 11.134 0.332 0.241 1.957 1.980 1.967 1.974 1.965 0.009
0.007 0.010 0.009 0.010 0.212 0.229 0.233
17 11.141 0.339 0.236 1.966 1.976 1.967 1.979 1.961 0.010
0.008 0.010 0.007 0.009 0.226 0.229 0.218
18 11.126 0.316 0.249 1.955 1.977 1.966 1.974 1.966 0.010
0.008 0.010 0.008 0.010 0.217 0.230 0.229
19 11.132 0.323 0.247 1.949 1.974 1.960 1.974 1.957 0.011
0.010 0.011 0.009 0.012 0.232 0.233 0.230
20 11.132 0.304 0.254 1.972 1.973 1.972 1.976 1.957 0.008
0.007 0.010 0.007 0.009 0.227 0.235 0.220
21 11.135 0.316 0.252 1.945 1.974 1.966 1.972 1.964 0.010
0.009 0.011 0.009 0.011 0.235 0.236 0.227
22 11.105 0.017 0.439 1.977 1.978 1.983 1.975 1.978 0.006
0.005 0.003 0.005 0.007 0.249 0.237 0.245
23 11.141 0.321 0.249 1.952 1.972 1.966 1.971 1.962 0.010
0.009 0.011 0.009 0.010 0.233 0.236 0.229
24 11.177 0.429 0.226 1.966 1.988 1.967 1.984 1.965 0.009
0.003 0.003 0.005 0.011 0.214 0.182 0.225
37 11.210 0.328 0.261 1.976 1.980 1.973 1.977 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.237 0.243
38 11.174 0.352 0.228 1.973 1.978 1.972 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.225 0.229
39 11.208 0.353 0.241 1.976 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.241
40 11.194 0.379 0.214 1.974 1.979 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.226 0.231
41 11.192 0.361 0.226 1.976 1.977 1.973 1.979 1.974 0.005
0.006 0.008 0.005 0.006 0.232 0.227 0.237
42 11.181 0.368 0.219 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.224 0.230
43 11.182 0.365 0.222 1.974 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.231 0.222 0.233
44 11.183 0.359 0.223 1.976 1.979 1.974 1.978 1.972 0.006
0.006 0.008 0.006 0.006 0.232 0.230 0.229
45 11.186 0.371 0.219 1.974 1.979 1.973 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.234
46 11.192 0.372 0.218 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.234 0.227 0.229
47 11.191 0.378 0.214 1.973 1.979 1.974 1.979 1.976 0.006
0.006 0.008 0.006 0.007 0.224 0.228 0.235
48 11.198 0.336 0.251 1.977 1.976 1.972 1.981 1.975 0.005
0.005 0.007 0.005 0.005 0.241 0.233 0.229
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
62 11.165 0.324 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.169 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.233
67 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.174 0.344 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
69 11.170 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
70 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.228
72 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.045 0.467 0.036 0.171 0.287 0.161 0.118 0.052 0.126
0.152 0.114 0.068 0.136 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1509 MB
siesta: ==============================
Begin CG move = 83
==============================
outcoor: Atomic coordinates (fractional):
0.48529362 0.42248722 0.37860410 1 1 O
0.48101470 0.92074817 0.37472568 1 2 O
0.98871240 0.14568308 0.38153651 1 3 O
0.98936473 0.65564376 0.37836990 1 4 O
0.65413067 0.17097131 0.37585101 1 5 O
0.63159114 0.67966638 0.38246628 1 6 O
0.83896859 0.42754712 0.37368911 1 7 O
0.81640935 0.91488625 0.37611782 1 8 O
0.13981450 0.43137945 0.37938990 1 9 O
0.15406804 0.91414831 0.37761583 1 10 O
0.31689777 0.17028938 0.37557986 1 11 O
0.30658036 0.65837978 0.37933240 1 12 O
0.65273170 0.34112115 0.36759431 2 13 Zn
0.64835870 0.83743276 0.36531507 2 14 Zn
0.99126009 0.31366537 0.38209497 2 15 Zn
0.98568930 0.83714452 0.36680624 2 16 Zn
0.31948928 0.33798703 0.36660210 2 17 Zn
0.31722508 0.82664506 0.36677341 2 18 Zn
0.48545637 0.08773590 0.36603250 2 19 Zn
0.47955525 0.58841856 0.36779433 2 20 Zn
0.15929551 0.07911683 0.36735494 2 21 Zn
-0.04371874 0.49960294 0.34647237 2 22 Zn
0.81792840 0.07979076 0.36602262 2 23 Zn
0.79973890 0.59811113 0.38413777 2 24 Zn
0.64500297 0.33490175 0.32425247 1 25 O
0.65337759 0.83150339 0.32224599 1 26 O
0.98109464 0.34295051 0.32383748 1 27 O
0.98237216 0.83410172 0.32344070 1 28 O
0.32017709 0.33306023 0.32370539 1 29 O
0.31698845 0.82800998 0.32328221 1 30 O
0.48649747 0.08273735 0.32229049 1 31 O
0.48328610 0.59038758 0.32410006 1 32 O
0.14969288 0.08681715 0.32312391 1 33 O
0.14169170 0.58083791 0.32661224 1 34 O
0.81830004 0.08799538 0.32260600 1 35 O
0.81884595 0.58385780 0.32183194 1 36 O
0.80757610 0.41127960 0.30830666 2 37 Zn
0.81794651 0.92116442 0.30960497 2 38 Zn
0.15725503 0.41452206 0.30890387 2 39 Zn
0.15241327 0.91965262 0.30956388 2 40 Zn
0.48413265 0.42214788 0.30945517 2 41 Zn
0.48362950 0.91308148 0.30939862 2 42 Zn
0.65101415 0.17244943 0.30945651 2 43 Zn
0.65195371 0.66511286 0.30861757 2 44 Zn
0.31862548 0.16307630 0.30894036 2 45 Zn
0.31308505 0.66200482 0.30980670 2 46 Zn
0.98526776 0.17172802 0.30940501 2 47 Zn
0.98362521 0.67650734 0.30753519 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15744112 0.59084246 0.37616478 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 84
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.0620 D
Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.3389 -117981.9121 -117981.9937 0.1113 -5.1097
Dipole moment in unit cell = -0.0000 0.0000 -90.2016 D
Electric field for dipole correction = 0.000000 -0.000000 0.024932 Ry/Bohr/e
siesta: 2 -120448.5586 -117951.0622 -117951.1369 13.4185 -0.7686
Dipole moment in unit cell = -0.0000 0.0000 -6.8841 D
Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e
siesta: 3 -117982.0048 -117981.8801 -117982.0004 0.0607 -5.0913
Dipole moment in unit cell = -0.0000 0.0000 -7.1647 D
Electric field for dipole correction = 0.000000 -0.000000 0.001980 Ry/Bohr/e
siesta: 4 -117981.9623 -117981.8671 -117981.9530 0.0780 -5.0766
Dipole moment in unit cell = -0.0000 0.0000 -7.3751 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 5 -117981.9430 -117981.8559 -117981.9391 0.0555 -5.0670
Dipole moment in unit cell = -0.0000 0.0000 -7.4505 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 6 -117981.9349 -117981.8501 -117981.9303 0.0527 -5.0676
Dipole moment in unit cell = -0.0000 0.0000 -7.3295 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 7 -117981.9109 -117981.8371 -117981.9168 0.0538 -5.1145
Dipole moment in unit cell = -0.0000 0.0000 -7.2723 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117981.9309 -117981.7909 -117981.8749 0.0750 -5.1658
Dipole moment in unit cell = -0.0000 0.0000 -7.5213 D
Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e
siesta: 9 -117981.9150 -117981.7696 -117981.8558 0.0604 -5.1533
Dipole moment in unit cell = -0.0000 0.0000 -7.6170 D
Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e
siesta: 10 -117981.9064 -117981.7573 -117981.8394 0.0306 -5.1409
Dipole moment in unit cell = -0.0000 0.0000 -7.6812 D
Electric field for dipole correction = 0.000000 -0.000000 0.002123 Ry/Bohr/e
siesta: 11 -117981.9028 -117981.7435 -117981.8237 0.0789 -5.1281
Dipole moment in unit cell = -0.0000 0.0000 -7.6550 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 12 -117981.8967 -117981.7276 -117981.8076 0.0180 -5.1305
Dipole moment in unit cell = -0.0000 0.0000 -7.7318 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 13 -117981.8998 -117981.7101 -117981.7929 0.0247 -5.1263
Dipole moment in unit cell = -0.0000 0.0000 -7.7776 D
Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e
siesta: 14 -117981.8942 -117981.7059 -117981.7875 0.0193 -5.1018
Dipole moment in unit cell = -0.0000 0.0000 -7.7919 D
Electric field for dipole correction = 0.000000 -0.000000 0.002154 Ry/Bohr/e
siesta: 15 -117981.8942 -117981.7059 -117981.7865 0.0131 -5.1003
Dipole moment in unit cell = -0.0000 0.0000 -7.7248 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 16 -117981.8918 -117981.7272 -117981.8076 0.0140 -5.1017
Dipole moment in unit cell = -0.0000 0.0000 -7.6319 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 17 -117981.8904 -117981.7476 -117981.8281 0.0119 -5.1091
Dipole moment in unit cell = -0.0000 0.0000 -7.5898 D
Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e
siesta: 18 -117981.8899 -117981.7652 -117981.8464 0.0051 -5.1116
Dipole moment in unit cell = -0.0000 0.0000 -7.5744 D
Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e
siesta: 19 -117981.8898 -117981.7783 -117981.8598 0.0046 -5.1090
Dipole moment in unit cell = -0.0000 0.0000 -7.5254 D
Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e
siesta: 20 -117981.8897 -117981.8003 -117981.8816 0.0039 -5.1122
Dipole moment in unit cell = -0.0000 0.0000 -7.5603 D
Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e
siesta: 21 -117981.8894 -117981.8138 -117981.8957 0.0034 -5.1063
Dipole moment in unit cell = -0.0000 0.0000 -7.5615 D
Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e
siesta: 22 -117981.8894 -117981.8132 -117981.8946 0.0036 -5.1061
Dipole moment in unit cell = -0.0000 0.0000 -7.5866 D
Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e
siesta: 23 -117981.8894 -117981.8276 -117981.9089 0.0020 -5.1027
Dipole moment in unit cell = -0.0000 0.0000 -7.5678 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 24 -117981.8892 -117981.8335 -117981.9145 0.0013 -5.1050
Dipole moment in unit cell = -0.0000 0.0000 -7.5675 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 25 -117981.8892 -117981.8334 -117981.9147 0.0012 -5.1048
Dipole moment in unit cell = -0.0000 0.0000 -7.5740 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: 26 -117981.8893 -117981.8315 -117981.9128 0.0010 -5.1044
Dipole moment in unit cell = -0.0000 0.0000 -7.5732 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: 27 -117981.8892 -117981.8335 -117981.9148 0.0009 -5.1051
Dipole moment in unit cell = -0.0000 0.0000 -7.5682 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 28 -117981.8892 -117981.8360 -117981.9173 0.0009 -5.1057
Dipole moment in unit cell = -0.0000 0.0000 -7.5661 D
Electric field for dipole correction = 0.000000 -0.000000 0.002091 Ry/Bohr/e
siesta: 29 -117981.8892 -117981.8378 -117981.9192 0.0010 -5.1060
Dipole moment in unit cell = -0.0000 0.0000 -7.5716 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: 30 -117981.8892 -117981.8537 -117981.9350 0.0012 -5.1054
Dipole moment in unit cell = -0.0000 0.0000 -7.5716 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: 31 -117981.8892 -117981.8561 -117981.9373 0.0015 -5.1058
Dipole moment in unit cell = -0.0000 0.0000 -7.5819 D
Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e
siesta: 32 -117981.8891 -117981.8650 -117981.9462 0.0008 -5.1065
Dipole moment in unit cell = -0.0000 0.0000 -7.5821 D
Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e
siesta: 33 -117981.8891 -117981.8663 -117981.9475 0.0006 -5.1066
Dipole moment in unit cell = -0.0000 0.0000 -7.5828 D
Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e
siesta: 34 -117981.8890 -117981.8743 -117981.9555 0.0005 -5.1065
Dipole moment in unit cell = -0.0000 0.0000 -7.5821 D
Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e
siesta: E_KS(eV) = -117981.8752
siesta: Atomic forces (eV/Ang):
1 0.033411 -0.199130 -0.175959
2 -0.179343 -0.267593 -0.124129
3 -0.254119 0.646704 0.042129
4 0.545153 0.222654 -0.179548
5 0.130309 0.150508 -0.081407
6 0.465673 -0.121122 0.037525
7 -1.386611 -0.466545 1.401695
8 0.037096 -0.382531 -0.014260
9 0.691689 0.467510 -0.284468
10 -0.029768 -0.421446 -0.107056
11 0.350882 0.456829 0.152236
12 1.218377 1.374883 0.304456
13 -0.009028 -0.214902 -0.026163
14 0.102205 -0.044516 0.120776
15 0.049459 -0.347890 0.027739
16 -0.029943 -0.274570 0.079651
17 -0.245404 0.346580 0.194991
18 0.152640 0.635052 0.117321
19 0.035065 0.116576 -0.113908
20 0.462241 -0.463210 -0.206779
21 -0.280080 -0.316406 -0.070084
22 0.871753 0.272199 -0.412149
23 -0.046218 0.273184 0.017046
24 -0.420851 -0.111343 0.285018
25 0.064572 0.288990 -0.033850
26 -0.085475 0.041825 0.175753
27 0.396867 -0.230532 -0.223833
28 0.364508 0.493233 0.224837
29 -0.046078 0.001550 -0.111369
30 -0.205071 0.205028 0.066757
31 -0.034443 -0.123703 -0.036126
32 0.036273 -0.401671 0.034757
33 0.012698 -0.129854 0.091982
34 -0.184586 0.028581 0.426341
35 0.054255 0.057579 0.082142
36 0.329575 -0.064791 -0.234408
37 -0.277562 0.045091 -0.389720
38 -0.067597 -0.043004 -0.108113
39 -0.057064 -0.268011 0.214021
40 -0.157259 -0.002716 0.135022
41 -0.164545 -0.144059 0.192632
42 0.047710 0.028432 0.149644
43 -0.119024 -0.504355 -0.255015
44 -0.161495 -0.027395 0.140964
45 -0.018957 0.316829 0.093535
46 -0.183770 0.127311 -0.345237
47 -0.081206 0.262231 0.015835
48 0.104915 -0.300856 -0.052598
49 -0.080574 -0.016842 -0.126140
50 0.044531 -0.010007 0.248834
51 0.061488 0.101786 0.214035
52 -0.003251 -0.009186 0.331432
53 0.009172 0.094020 0.361201
54 -0.040890 -0.029467 0.195881
55 0.019871 0.126731 0.542148
56 0.013906 -0.063803 0.411379
57 0.018084 0.123384 0.518806
58 0.089656 0.022042 0.097634
59 -0.025917 0.045254 0.462563
60 -0.132751 -0.138724 0.761381
61 -0.035504 0.040996 0.128854
62 -0.071548 0.024546 0.080352
63 0.043538 0.037782 0.133979
64 -0.009512 0.090652 0.022177
65 0.002284 0.052586 0.084073
66 0.082077 0.047754 -0.039703
67 0.036604 -0.116781 -0.089892
68 0.023658 -0.021097 -0.020747
69 -0.010620 -0.111124 -0.050825
70 -0.020502 0.102117 -0.115206
71 -0.031590 -0.132160 -0.160053
72 0.001443 0.018780 -0.014039
73 0.007854 0.004711 -0.063149
74 0.017349 0.007838 -0.003732
75 -0.000543 0.003837 -0.057544
76 0.003331 0.007715 -0.029037
77 -0.001422 0.002205 -0.053182
78 -0.016262 0.000712 -0.021345
79 -0.001858 0.014771 0.018636
80 -0.005302 -0.009401 0.002999
81 0.005179 0.023922 0.017189
82 0.003329 -0.015337 0.014743
83 -0.002260 0.020532 0.001656
84 0.004293 -0.011186 0.003662
85 -0.003514 0.023493 0.102699
86 0.003744 0.041269 0.072776
87 0.002260 0.028416 0.107126
88 0.001399 0.038933 0.099887
89 -0.001118 0.025091 0.114935
90 -0.008334 0.041782 0.098629
91 0.001735 -0.017987 -0.106470
92 0.003453 -0.011166 -0.104408
93 -0.005553 -0.025262 -0.108585
94 -0.004739 -0.009205 -0.100017
95 0.002761 -0.020306 -0.108896
96 0.000575 -0.005400 -0.096640
97 -0.001113 0.024799 0.152248
98 -0.000481 0.019411 0.156282
99 0.000439 0.026219 0.154199
100 -0.000372 0.020736 0.158232
101 0.000911 0.023774 0.150408
102 0.002140 0.018895 0.157684
103 0.003039 -0.015434 0.017386
104 0.003326 -0.019672 0.012640
105 -0.001894 -0.016120 0.013125
106 -0.001360 -0.019302 0.009540
107 -0.001038 -0.015088 0.016450
108 -0.001036 -0.017833 0.015155
109 0.000789 -0.171448 -0.167002
110 -0.000180 -0.168983 -0.170392
111 0.000905 -0.170358 -0.168099
112 0.000857 -0.167977 -0.170645
113 -0.002492 -0.169854 -0.168085
114 -0.001312 -0.168517 -0.171794
115 -0.000247 0.067311 -0.204128
116 -0.001384 0.071716 -0.203763
117 -0.001455 0.066459 -0.201421
118 -0.001300 0.070387 -0.203721
119 0.001571 0.064942 -0.204432
120 0.001013 0.071072 -0.202419
121 -0.000342 0.067888 -0.342071
122 -0.000112 0.066246 -0.338879
123 0.000533 0.068945 -0.336208
124 0.000433 0.067005 -0.335464
125 -0.000329 0.067094 -0.349579
126 -0.000112 0.065003 -0.350088
127 -0.000075 -0.030019 -0.205708
128 0.000056 -0.030651 -0.207974
129 0.000108 -0.030818 -0.210623
130 -0.000044 -0.031064 -0.210222
131 -0.000051 -0.028904 -0.197386
132 -0.000099 -0.028950 -0.196412
133 -2.193927 -1.732871 -0.900319
----------------------------------------
Tot -0.372802 -0.659539 -0.384803
----------------------------------------
Max 2.193927
Res 0.269673 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.193927 constrained
Stress-tensor-Voigt (kbar): -18.98 -17.24 -8.50 -0.46 -0.51 -0.17
(Free)E + p*V (eV/cell) -117932.6420
Target enthalpy (eV/cell) -117981.9564
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.746 1.853 -0.028 1.632 1.884 1.670 -0.076 -0.138 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.729 1.848 -0.025 1.646 1.869 1.648 -0.075 -0.132 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.747 1.855 -0.029 1.647 1.911 1.616 -0.071 -0.133 -0.078
0.007 0.005 0.004 0.005 0.006
4 6.764 1.798 -0.014 1.725 1.820 1.687 -0.092 -0.101 -0.084
0.007 0.005 0.003 0.004 0.005
5 6.727 1.852 -0.026 1.653 1.882 1.625 -0.076 -0.135 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.759 1.852 -0.030 1.641 1.891 1.660 -0.079 -0.130 -0.074
0.007 0.005 0.004 0.006 0.007
7 6.807 1.873 -0.052 1.708 1.832 1.735 -0.103 -0.112 -0.106
0.007 0.006 0.005 0.006 0.009
8 6.750 1.852 -0.029 1.663 1.890 1.634 -0.080 -0.136 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.747 1.788 -0.007 1.677 1.829 1.700 -0.078 -0.102 -0.084
0.003 0.004 0.003 0.005 0.008
10 6.746 1.851 -0.027 1.675 1.884 1.623 -0.079 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.748 1.849 -0.028 1.660 1.906 1.621 -0.077 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
12 6.843 1.806 -0.022 1.722 1.826 1.771 -0.087 -0.095 -0.105
0.008 0.005 0.004 0.006 0.005
25 6.810 1.861 -0.044 1.748 1.756 1.761 -0.099 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.802 1.860 -0.042 1.748 1.755 1.755 -0.101 -0.108 -0.101
0.007 0.007 0.005 0.008 0.007
27 6.802 1.877 -0.051 1.712 1.820 1.733 -0.105 -0.118 -0.099
0.009 0.006 0.007 0.006 0.006
28 6.804 1.859 -0.042 1.747 1.753 1.758 -0.096 -0.107 -0.103
0.006 0.007 0.006 0.008 0.007
29 6.796 1.859 -0.040 1.750 1.744 1.754 -0.101 -0.104 -0.097
0.006 0.008 0.005 0.007 0.006
30 6.794 1.857 -0.039 1.743 1.753 1.751 -0.098 -0.105 -0.100
0.006 0.007 0.005 0.007 0.006
31 6.793 1.860 -0.040 1.752 1.745 1.748 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.796 1.858 -0.040 1.754 1.757 1.737 -0.101 -0.106 -0.096
0.007 0.007 0.006 0.008 0.006
33 6.797 1.861 -0.042 1.748 1.763 1.738 -0.098 -0.109 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.748 1.866 -0.040 1.750 1.699 1.724 -0.098 -0.081 -0.101
0.006 0.005 0.006 0.005 0.007
35 6.804 1.860 -0.042 1.748 1.763 1.750 -0.099 -0.109 -0.100
0.006 0.008 0.005 0.008 0.007
36 6.811 1.868 -0.048 1.739 1.829 1.716 -0.106 -0.120 -0.101
0.007 0.006 0.006 0.006 0.008
49 6.829 1.856 -0.044 1.773 1.758 1.768 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.041 1.768 1.755 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.824 1.856 -0.043 1.769 1.753 1.769 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.769 1.752 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.820 1.855 -0.042 1.767 1.752 1.766 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.811 1.855 -0.040 1.754 1.758 1.759 -0.101 -0.108 -0.101
0.006 0.008 0.006 0.008 0.007
56 6.818 1.856 -0.042 1.760 1.762 1.762 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.044 1.768 1.756 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.807 1.855 -0.040 1.756 1.755 1.755 -0.101 -0.107 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.158 0.366 0.220 1.967 1.980 1.968 1.980 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.223 0.223
14 11.141 0.314 0.254 1.961 1.970 1.962 1.970 1.957 0.010
0.009 0.011 0.010 0.010 0.229 0.240 0.235
15 11.168 0.430 0.220 1.967 1.982 1.968 1.990 1.964 0.011
0.007 0.004 0.002 0.009 0.232 0.179 0.204
16 11.141 0.339 0.239 1.957 1.980 1.967 1.974 1.966 0.009
0.007 0.010 0.009 0.010 0.212 0.229 0.234
17 11.150 0.352 0.229 1.967 1.976 1.968 1.979 1.962 0.009
0.008 0.010 0.007 0.009 0.226 0.229 0.220
18 11.124 0.312 0.251 1.955 1.977 1.967 1.975 1.966 0.010
0.008 0.010 0.008 0.010 0.216 0.230 0.229
19 11.131 0.322 0.248 1.948 1.974 1.960 1.974 1.957 0.011
0.010 0.011 0.009 0.012 0.232 0.233 0.230
20 11.126 0.297 0.257 1.971 1.973 1.972 1.976 1.955 0.008
0.007 0.010 0.007 0.009 0.227 0.235 0.220
21 11.131 0.309 0.256 1.944 1.974 1.966 1.971 1.962 0.010
0.009 0.011 0.009 0.011 0.235 0.237 0.227
22 11.093 0.021 0.437 1.976 1.977 1.982 1.974 1.978 0.006
0.005 0.003 0.004 0.006 0.246 0.238 0.239
23 11.142 0.322 0.248 1.953 1.972 1.966 1.971 1.962 0.010
0.009 0.011 0.009 0.010 0.233 0.237 0.228
24 11.171 0.436 0.219 1.967 1.987 1.968 1.984 1.966 0.010
0.003 0.003 0.005 0.011 0.211 0.174 0.226
37 11.205 0.315 0.268 1.976 1.980 1.972 1.976 1.974 0.005
0.004 0.006 0.005 0.006 0.236 0.239 0.244
38 11.172 0.350 0.228 1.973 1.978 1.972 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.232 0.225 0.229
39 11.206 0.358 0.236 1.975 1.980 1.973 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.230 0.231 0.242
40 11.197 0.382 0.213 1.974 1.979 1.973 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.227 0.230
41 11.194 0.367 0.222 1.975 1.977 1.973 1.979 1.974 0.005
0.006 0.008 0.005 0.006 0.232 0.227 0.236
42 11.177 0.361 0.222 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.231
43 11.180 0.361 0.224 1.974 1.977 1.973 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.232 0.222 0.233
44 11.178 0.352 0.226 1.975 1.978 1.974 1.978 1.971 0.006
0.006 0.008 0.006 0.006 0.232 0.230 0.230
45 11.188 0.374 0.217 1.975 1.979 1.973 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.231 0.222 0.234
46 11.194 0.374 0.218 1.977 1.979 1.974 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.236 0.225 0.229
47 11.193 0.378 0.214 1.973 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.226 0.228 0.235
48 11.196 0.341 0.247 1.978 1.976 1.972 1.980 1.974 0.006
0.005 0.007 0.005 0.005 0.241 0.232 0.228
61 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.162 0.323 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.232
63 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
64 11.172 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.230 0.234
65 11.171 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.233
67 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.173 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
69 11.170 0.342 0.230 1.976 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.228
70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
71 11.177 0.341 0.233 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.170 0.341 0.231 1.976 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.981 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.069 0.474 0.035 0.173 0.291 0.157 0.122 0.052 0.124
0.151 0.113 0.076 0.138 0.163
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1515 MB
siesta: ==============================
Begin CG move = 84
==============================
outcoor: Atomic coordinates (fractional):
0.48369751 0.42164399 0.37845719 1 1 O
0.48224589 0.92082417 0.37478711 1 2 O
0.98800594 0.14809393 0.38069749 1 3 O
0.99215646 0.65668049 0.37802684 1 4 O
0.65340199 0.17123485 0.37593022 1 5 O
0.63363731 0.67914355 0.38230293 1 6 O
0.83597238 0.42577749 0.37508062 1 7 O
0.81658153 0.91560206 0.37627571 1 8 O
0.14058635 0.43342425 0.37852179 1 9 O
0.15341644 0.91355788 0.37788127 1 10 O
0.31695176 0.17120437 0.37549456 1 11 O
0.30781483 0.66020548 0.38064405 1 12 O
0.65250346 0.34075190 0.36789333 2 13 Zn
0.64948914 0.83733522 0.36534924 2 14 Zn
0.99029143 0.31517796 0.38033717 2 15 Zn
0.98554490 0.83722150 0.36693815 2 16 Zn
0.31922898 0.33849744 0.36656000 2 17 Zn
0.31758958 0.82824369 0.36722498 2 18 Zn
0.48537137 0.08802695 0.36592021 2 19 Zn
0.48067622 0.58782349 0.36761084 2 20 Zn
0.15855541 0.07885837 0.36718676 2 21 Zn
-0.03457537 0.50365702 0.34599233 2 22 Zn
0.81697861 0.08126222 0.36600644 2 23 Zn
0.79920706 0.59703055 0.38268821 2 24 Zn
0.64560619 0.33595528 0.32455625 1 25 O
0.65346348 0.83123074 0.32247725 1 26 O
0.98218411 0.34313524 0.32413633 1 27 O
0.98278559 0.83592625 0.32365094 1 28 O
0.32053210 0.33230312 0.32365916 1 29 O
0.31693603 0.82761822 0.32360209 1 30 O
0.48674044 0.08287579 0.32216700 1 31 O
0.48426364 0.58840314 0.32421309 1 32 O
0.14973389 0.08639951 0.32308323 1 33 O
0.14187647 0.58230632 0.32513215 1 34 O
0.81833356 0.08853752 0.32243052 1 35 O
0.82061758 0.58437132 0.32247461 1 36 O
0.80746620 0.41244948 0.30849884 2 37 Zn
0.81785281 0.92081178 0.30955508 2 38 Zn
0.15842161 0.41349912 0.30861233 2 39 Zn
0.15280819 0.91840773 0.30958693 2 40 Zn
0.48408161 0.42189792 0.30954256 2 41 Zn
0.48343621 0.91288120 0.30970293 2 42 Zn
0.65117022 0.17268844 0.30930359 2 43 Zn
0.65240252 0.66456889 0.30881029 2 44 Zn
0.31821357 0.16307878 0.30895945 2 45 Zn
0.31431359 0.66181883 0.30950774 2 46 Zn
0.98523698 0.17243159 0.30944203 2 47 Zn
0.98037971 0.67781574 0.30731132 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15705941 0.58983054 0.37769535 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 85
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.5572 D
Electric field for dipole correction = 0.000000 -0.000000 0.002089 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.1309 -117981.9188 -117982.0000 0.1057 -5.1531
Dipole moment in unit cell = -0.0000 0.0000 -10.7639 D
Electric field for dipole correction = 0.000000 -0.000000 0.002975 Ry/Bohr/e
siesta: 2 -117984.5346 -117981.6672 -117981.7567 1.5631 -4.3262
Dipole moment in unit cell = -0.0000 0.0000 -7.8988 D
Electric field for dipole correction = 0.000000 -0.000000 0.002183 Ry/Bohr/e
siesta: 3 -117982.1078 -117981.9324 -117981.9576 0.1040 -5.1070
Dipole moment in unit cell = -0.0000 0.0000 -7.8613 D
Electric field for dipole correction = 0.000000 -0.000000 0.002173 Ry/Bohr/e
siesta: 4 -117982.1036 -117981.9328 -117982.0142 0.0775 -5.1134
Dipole moment in unit cell = -0.0000 0.0000 -7.9621 D
Electric field for dipole correction = 0.000000 -0.000000 0.002201 Ry/Bohr/e
siesta: 5 -117982.1008 -117981.9450 -117982.0266 0.1242 -5.0909
Dipole moment in unit cell = -0.0000 0.0000 -7.8515 D
Electric field for dipole correction = 0.000000 -0.000000 0.002170 Ry/Bohr/e
siesta: 6 -117982.0821 -117981.9576 -117982.0378 0.0751 -5.1044
Dipole moment in unit cell = -0.0000 0.0000 -7.8468 D
Electric field for dipole correction = 0.000000 -0.000000 0.002169 Ry/Bohr/e
siesta: 7 -117982.0725 -117981.9639 -117982.0444 0.0415 -5.1070
Dipole moment in unit cell = -0.0000 0.0000 -7.9950 D
Electric field for dipole correction = 0.000000 -0.000000 0.002210 Ry/Bohr/e
siesta: 8 -117982.0768 -117981.9792 -117982.0587 0.0230 -5.0835
Dipole moment in unit cell = -0.0000 0.0000 -8.1179 D
Electric field for dipole correction = 0.000000 -0.000000 0.002244 Ry/Bohr/e
siesta: 9 -117982.0870 -117981.9845 -117982.0599 0.0766 -5.0658
Dipole moment in unit cell = -0.0000 0.0000 -7.9956 D
Electric field for dipole correction = 0.000000 -0.000000 0.002210 Ry/Bohr/e
siesta: 10 -117982.0790 -117981.9986 -117982.0717 0.0310 -5.0811
Dipole moment in unit cell = -0.0000 0.0000 -7.6279 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 11 -117982.0700 -117982.0166 -117982.0914 0.0418 -5.1222
Dipole moment in unit cell = -0.0000 0.0000 -7.6400 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 12 -117982.0688 -117982.0180 -117982.0999 0.0410 -5.1212
Dipole moment in unit cell = -0.0000 0.0000 -7.5924 D
Electric field for dipole correction = 0.000000 -0.000000 0.002099 Ry/Bohr/e
siesta: 13 -117982.0640 -117982.0275 -117982.1091 0.0308 -5.1264
Dipole moment in unit cell = -0.0000 0.0000 -7.6201 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 14 -117982.0640 -117982.0272 -117982.1106 0.0300 -5.1234
Dipole moment in unit cell = -0.0000 0.0000 -7.6942 D
Electric field for dipole correction = 0.000000 -0.000000 0.002127 Ry/Bohr/e
siesta: 15 -117982.0614 -117982.0346 -117982.1173 0.0098 -5.1150
Dipole moment in unit cell = -0.0000 0.0000 -7.6983 D
Electric field for dipole correction = 0.000000 -0.000000 0.002128 Ry/Bohr/e
siesta: 16 -117982.0612 -117982.0360 -117982.1173 0.0137 -5.1152
Dipole moment in unit cell = -0.0000 0.0000 -7.7821 D
Electric field for dipole correction = 0.000000 -0.000000 0.002151 Ry/Bohr/e
siesta: 17 -117982.0613 -117982.0406 -117982.1219 0.0057 -5.1080
Dipole moment in unit cell = -0.0000 0.0000 -7.7637 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 18 -117982.0606 -117982.0414 -117982.1214 0.0045 -5.1109
Dipole moment in unit cell = -0.0000 0.0000 -7.7172 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 19 -117982.0594 -117982.0412 -117982.1217 0.0032 -5.1180
Dipole moment in unit cell = -0.0000 0.0000 -7.7048 D
Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e
siesta: 20 -117982.0591 -117982.0419 -117982.1235 0.0075 -5.1200
Dipole moment in unit cell = -0.0000 0.0000 -7.7126 D
Electric field for dipole correction = 0.000000 -0.000000 0.002132 Ry/Bohr/e
siesta: 21 -117982.0589 -117982.0481 -117982.1300 0.0037 -5.1219
Dipole moment in unit cell = -0.0000 0.0000 -7.7091 D
Electric field for dipole correction = 0.000000 -0.000000 0.002131 Ry/Bohr/e
siesta: 22 -117982.0588 -117982.0495 -117982.1312 0.0029 -5.1229
Dipole moment in unit cell = -0.0000 0.0000 -7.7292 D
Electric field for dipole correction = 0.000000 -0.000000 0.002136 Ry/Bohr/e
siesta: 23 -117982.0591 -117982.0511 -117982.1328 0.0014 -5.1210
Dipole moment in unit cell = -0.0000 0.0000 -7.7247 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 24 -117982.0589 -117982.0514 -117982.1327 0.0011 -5.1215
Dipole moment in unit cell = -0.0000 0.0000 -7.7194 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 25 -117982.0589 -117982.0518 -117982.1333 0.0012 -5.1222
Dipole moment in unit cell = -0.0000 0.0000 -7.7233 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 26 -117982.0589 -117982.0529 -117982.1345 0.0012 -5.1214
Dipole moment in unit cell = -0.0000 0.0000 -7.7193 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 27 -117982.0588 -117982.0535 -117982.1351 0.0012 -5.1217
Dipole moment in unit cell = -0.0000 0.0000 -7.7192 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 28 -117982.0588 -117982.0544 -117982.1360 0.0009 -5.1213
Dipole moment in unit cell = -0.0000 0.0000 -7.7179 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 29 -117982.0588 -117982.0548 -117982.1364 0.0008 -5.1214
Dipole moment in unit cell = -0.0000 0.0000 -7.7176 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 30 -117982.0588 -117982.0553 -117982.1370 0.0007 -5.1213
Dipole moment in unit cell = -0.0000 0.0000 -7.7172 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 31 -117982.0589 -117982.0573 -117982.1390 0.0004 -5.1213
Dipole moment in unit cell = -0.0000 0.0000 -7.7170 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: E_KS(eV) = -117982.0574
siesta: Atomic forces (eV/Ang):
1 0.176731 -0.048629 -0.113865
2 -0.166184 -0.176278 -0.130161
3 -0.137313 0.524779 -0.066218
4 0.110348 0.105726 -0.060707
5 0.101745 0.071612 -0.061653
6 0.124324 0.018082 -0.022808
7 -0.522545 0.192779 0.268631
8 0.078349 -0.260620 -0.060982
9 0.495006 -0.041652 -0.202075
10 0.016738 -0.171035 -0.103915
11 0.199329 0.249828 0.119309
12 0.666978 0.820231 0.001065
13 -0.032851 -0.144332 -0.092287
14 0.015796 -0.019585 0.175100
15 0.023853 -0.180500 0.013322
16 -0.048746 -0.213383 0.069028
17 -0.248889 0.174941 0.071954
18 0.114977 0.257153 0.114890
19 -0.010206 0.049506 -0.085156
20 0.272359 -0.214876 0.039470
21 -0.163634 -0.263958 0.017907
22 0.042160 -0.196773 0.199414
23 0.058782 0.036526 -0.020087
24 -0.066988 -0.112190 0.155004
25 0.065026 0.140840 -0.140069
26 -0.068545 -0.010409 0.066596
27 0.277250 -0.087920 -0.162777
28 0.255792 0.269449 0.134966
29 -0.066256 0.029742 -0.089426
30 -0.136285 0.165285 0.047688
31 -0.039954 -0.104641 -0.005448
32 -0.056107 -0.137173 -0.015951
33 -0.010031 -0.141126 0.065893
34 -0.234430 -0.102566 0.372639
35 0.025120 -0.017096 0.107152
36 0.071310 -0.084674 -0.228698
37 -0.134375 -0.119857 -0.205594
38 -0.082815 0.127000 -0.057335
39 -0.003282 -0.133360 0.257479
40 -0.146048 0.117584 0.105764
41 -0.116262 -0.248111 0.104457
42 0.056485 0.045347 -0.021544
43 -0.142422 -0.389191 -0.138276
44 -0.200507 -0.022100 0.100375
45 0.049624 0.251846 0.062606
46 -0.084129 0.185253 -0.174593
47 -0.043671 0.093003 0.000691
48 0.359917 0.036937 0.015233
49 -0.074958 0.001909 0.002022
50 0.043943 -0.026586 0.246915
51 0.056133 0.067327 0.089658
52 -0.002333 -0.025282 0.343822
53 0.008725 0.092565 0.388727
54 -0.039719 -0.045483 0.288507
55 0.020971 0.141532 0.516772
56 0.036034 -0.081449 0.511723
57 0.020565 0.142165 0.530646
58 0.037998 0.045498 0.006901
59 -0.031125 0.051679 0.458499
60 -0.096684 -0.127395 0.700677
61 -0.029201 0.043873 0.131527
62 -0.074020 0.021597 0.032359
63 0.033724 0.023452 0.143267
64 -0.006203 0.081296 0.006023
65 0.005604 0.052189 0.092339
66 0.077922 0.046418 -0.004523
67 0.044770 -0.126120 -0.105302
68 0.038695 -0.005232 -0.029878
69 -0.007771 -0.117362 -0.067494
70 -0.013757 0.111211 -0.137658
71 -0.038977 -0.129832 -0.164600
72 -0.017907 0.031902 -0.013959
73 0.007626 0.004061 -0.057703
74 0.017390 0.006264 0.000058
75 0.001239 0.005219 -0.057902
76 0.003756 0.008240 -0.024942
77 -0.003141 0.001038 -0.051531
78 -0.017395 0.002221 -0.009605
79 -0.001775 0.016825 0.017837
80 -0.007517 -0.011729 0.002426
81 0.003067 0.025920 0.020712
82 0.003461 -0.015357 0.017900
83 0.000195 0.020847 0.006472
84 0.006440 -0.013336 0.005589
85 -0.002111 0.023247 0.101514
86 0.002027 0.042949 0.069574
87 0.002744 0.028612 0.107438
88 0.003414 0.041424 0.096381
89 -0.002943 0.024415 0.112517
90 -0.008495 0.042777 0.095975
91 0.003069 -0.020979 -0.108494
92 0.004598 -0.010649 -0.105697
93 -0.005542 -0.025346 -0.111446
94 -0.005125 -0.009801 -0.102054
95 0.001398 -0.021156 -0.109976
96 -0.000163 -0.004753 -0.095709
97 -0.001226 0.024810 0.152181
98 -0.000876 0.018906 0.157396
99 0.000274 0.026393 0.154924
100 -0.000023 0.020490 0.159591
101 0.001298 0.024019 0.150973
102 0.002217 0.018761 0.158135
103 0.003193 -0.015445 0.017888
104 0.003406 -0.019730 0.013259
105 -0.001735 -0.016102 0.013563
106 -0.001197 -0.019601 0.009726
107 -0.001230 -0.014746 0.017488
108 -0.001234 -0.018159 0.015271
109 0.000582 -0.171438 -0.166873
110 0.000075 -0.169021 -0.170674
111 0.001123 -0.170371 -0.168063
112 0.000893 -0.167813 -0.171357
113 -0.002565 -0.169766 -0.168313
114 -0.001703 -0.168608 -0.172042
115 -0.000425 0.067248 -0.204145
116 -0.001279 0.072071 -0.203775
117 -0.001539 0.066483 -0.201450
118 -0.001483 0.070447 -0.203539
119 0.001792 0.064739 -0.204123
120 0.001043 0.071508 -0.202271
121 -0.000305 0.067832 -0.342439
122 -0.000174 0.066109 -0.339160
123 0.000547 0.068830 -0.336529
124 0.000533 0.066903 -0.335735
125 -0.000388 0.067147 -0.349899
126 -0.000168 0.064799 -0.350323
127 -0.000059 -0.029991 -0.205466
128 0.000035 -0.030625 -0.207720
129 0.000111 -0.030789 -0.210385
130 -0.000019 -0.031025 -0.209968
131 -0.000062 -0.028848 -0.197134
132 -0.000097 -0.028930 -0.196150
133 -0.849443 -0.628598 -0.623316
----------------------------------------
Tot -0.155935 -0.229870 -0.907144
----------------------------------------
Max 0.849443
Res 0.161675 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.849443 constrained
Stress-tensor-Voigt (kbar): -18.80 -17.47 -8.17 -0.13 -0.54 -0.41
(Free)E + p*V (eV/cell) -117933.1303
Target enthalpy (eV/cell) -117982.1390
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.748 1.852 -0.028 1.633 1.886 1.670 -0.077 -0.138 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.729 1.848 -0.025 1.645 1.868 1.650 -0.075 -0.132 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.752 1.852 -0.029 1.649 1.917 1.617 -0.071 -0.135 -0.078
0.007 0.006 0.004 0.005 0.006
4 6.773 1.802 -0.016 1.723 1.817 1.702 -0.093 -0.100 -0.089
0.008 0.005 0.003 0.004 0.005
5 6.729 1.852 -0.026 1.652 1.884 1.626 -0.076 -0.135 -0.075
0.006 0.006 0.004 0.006 0.006
6 6.762 1.852 -0.031 1.643 1.893 1.658 -0.079 -0.131 -0.073
0.007 0.005 0.004 0.006 0.007
7 6.795 1.866 -0.046 1.686 1.857 1.719 -0.096 -0.120 -0.102
0.006 0.006 0.004 0.006 0.009
8 6.746 1.852 -0.029 1.661 1.887 1.633 -0.080 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.767 1.793 -0.012 1.703 1.825 1.708 -0.088 -0.101 -0.086
0.004 0.004 0.003 0.005 0.009
10 6.746 1.851 -0.027 1.678 1.882 1.623 -0.079 -0.137 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.745 1.849 -0.028 1.658 1.902 1.624 -0.076 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.816 1.802 -0.017 1.712 1.815 1.753 -0.083 -0.093 -0.099
0.008 0.005 0.004 0.005 0.005
25 6.807 1.862 -0.044 1.749 1.753 1.758 -0.099 -0.108 -0.099
0.007 0.008 0.006 0.008 0.006
26 6.802 1.860 -0.042 1.749 1.755 1.755 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
27 6.800 1.879 -0.051 1.712 1.811 1.738 -0.105 -0.117 -0.100
0.009 0.006 0.007 0.006 0.006
28 6.804 1.859 -0.042 1.752 1.751 1.756 -0.097 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.798 1.860 -0.041 1.751 1.745 1.755 -0.101 -0.105 -0.098
0.006 0.008 0.005 0.007 0.006
30 6.791 1.857 -0.039 1.744 1.749 1.749 -0.098 -0.105 -0.099
0.006 0.007 0.005 0.007 0.006
31 6.794 1.860 -0.040 1.752 1.746 1.748 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.799 1.858 -0.041 1.755 1.755 1.742 -0.101 -0.106 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.796 1.860 -0.041 1.749 1.761 1.738 -0.098 -0.108 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.758 1.873 -0.044 1.747 1.725 1.715 -0.099 -0.089 -0.100
0.006 0.005 0.006 0.005 0.007
35 6.803 1.860 -0.042 1.748 1.763 1.748 -0.099 -0.109 -0.100
0.006 0.008 0.005 0.007 0.007
36 6.813 1.872 -0.051 1.744 1.823 1.719 -0.106 -0.119 -0.102
0.007 0.006 0.007 0.006 0.008
49 6.827 1.856 -0.044 1.772 1.756 1.768 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.826 1.856 -0.044 1.771 1.754 1.770 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.769 1.751 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.767 1.752 1.766 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.855 -0.041 1.755 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.817 1.856 -0.042 1.760 1.760 1.761 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.757 1.759 -0.101 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.828 1.857 -0.044 1.768 1.758 1.772 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.810 1.856 -0.041 1.757 1.756 1.757 -0.101 -0.107 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.358 0.223 1.966 1.980 1.967 1.980 1.959 0.010
0.007 0.009 0.007 0.009 0.229 0.223 0.224
14 11.139 0.311 0.255 1.961 1.970 1.962 1.970 1.956 0.010
0.009 0.011 0.010 0.010 0.229 0.239 0.235
15 11.167 0.417 0.226 1.966 1.982 1.967 1.990 1.963 0.011
0.006 0.004 0.003 0.009 0.232 0.187 0.204
16 11.135 0.332 0.241 1.957 1.980 1.967 1.974 1.965 0.009
0.007 0.010 0.009 0.010 0.212 0.229 0.233
17 11.142 0.340 0.235 1.966 1.976 1.967 1.979 1.961 0.010
0.008 0.010 0.007 0.009 0.226 0.229 0.219
18 11.126 0.316 0.249 1.955 1.977 1.966 1.975 1.966 0.010
0.008 0.010 0.008 0.010 0.217 0.230 0.229
19 11.131 0.323 0.247 1.949 1.974 1.960 1.974 1.957 0.011
0.010 0.011 0.009 0.012 0.232 0.233 0.230
20 11.131 0.303 0.254 1.972 1.973 1.972 1.976 1.957 0.008
0.007 0.010 0.007 0.009 0.227 0.235 0.220
21 11.135 0.315 0.253 1.945 1.974 1.966 1.972 1.964 0.010
0.009 0.011 0.009 0.011 0.235 0.236 0.227
22 11.104 0.018 0.438 1.977 1.978 1.983 1.975 1.978 0.006
0.005 0.003 0.005 0.007 0.248 0.237 0.245
23 11.141 0.321 0.249 1.952 1.972 1.966 1.971 1.962 0.010
0.009 0.011 0.009 0.010 0.233 0.236 0.229
24 11.176 0.429 0.225 1.966 1.988 1.967 1.984 1.965 0.009
0.003 0.003 0.005 0.011 0.214 0.181 0.225
37 11.209 0.327 0.261 1.976 1.980 1.973 1.977 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.237 0.243
38 11.174 0.352 0.228 1.973 1.978 1.972 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.225 0.229
39 11.208 0.353 0.240 1.976 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.232 0.232 0.241
40 11.194 0.379 0.214 1.974 1.979 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.226 0.231
41 11.192 0.362 0.225 1.976 1.977 1.973 1.979 1.974 0.005
0.006 0.008 0.005 0.006 0.232 0.227 0.237
42 11.181 0.367 0.219 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.224 0.230
43 11.182 0.364 0.222 1.974 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.231 0.222 0.233
44 11.182 0.358 0.223 1.976 1.979 1.974 1.978 1.971 0.006
0.006 0.008 0.006 0.006 0.232 0.230 0.229
45 11.186 0.371 0.218 1.974 1.979 1.973 1.977 1.974 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.234
46 11.192 0.372 0.218 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.235 0.227 0.229
47 11.191 0.378 0.214 1.973 1.979 1.974 1.979 1.976 0.006
0.006 0.008 0.006 0.007 0.225 0.228 0.235
48 11.198 0.336 0.251 1.977 1.976 1.972 1.981 1.975 0.006
0.005 0.007 0.005 0.005 0.241 0.233 0.229
61 11.168 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.233
62 11.165 0.324 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.169 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.233
67 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.173 0.344 0.229 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
69 11.170 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
70 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.228
72 11.171 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.048 0.467 0.036 0.171 0.288 0.161 0.119 0.052 0.126
0.152 0.114 0.069 0.136 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 28. Mean atomic displacement = 0.0431
* Maximum dynamic memory allocated = 1520 MB
siesta: ==============================
Begin CG move = 85
==============================
outcoor: Atomic coordinates (fractional):
0.48608203 0.42223341 0.37848243 1 1 O
0.48025881 0.91999692 0.37459896 1 2 O
0.98799493 0.14806166 0.38142514 1 3 O
0.99006117 0.65615266 0.37829077 1 4 O
0.65459481 0.17129237 0.37579369 1 5 O
0.63231654 0.67971568 0.38243469 1 6 O
0.83622167 0.42827779 0.37403247 1 7 O
0.81680629 0.91380809 0.37606541 1 8 O
0.14230528 0.43131117 0.37914124 1 9 O
0.15411574 0.91338361 0.37752632 1 10 O
0.31788692 0.17140919 0.37569445 1 11 O
0.30994696 0.66199281 0.37940415 1 12 O
0.65255686 0.34048279 0.36751823 2 13 Zn
0.64849778 0.83734358 0.36549183 2 14 Zn
0.99132590 0.31297345 0.38201354 2 15 Zn
0.98544034 0.83623434 0.36688231 2 16 Zn
0.31824380 0.33876415 0.36667171 2 17 Zn
0.31781361 0.82783310 0.36691252 2 18 Zn
0.48540129 0.08796372 0.36594137 2 19 Zn
0.48096323 0.58746575 0.36782387 2 20 Zn
0.15844600 0.07797186 0.36736376 2 21 Zn
-0.04301738 0.49897827 0.34664571 2 22 Zn
0.81816805 0.08002658 0.36600168 2 23 Zn
0.79937880 0.59757216 0.38421450 2 24 Zn
0.64535722 0.33556202 0.32412892 1 25 O
0.65304307 0.83144410 0.32232498 1 26 O
0.98252514 0.34258373 0.32369097 1 27 O
0.98366005 0.83535462 0.32358686 1 28 O
0.31986841 0.33314687 0.32361356 1 29 O
0.31631131 0.82869710 0.32334709 1 30 O
0.48631289 0.08229644 0.32227840 1 31 O
0.48306118 0.58969286 0.32409022 1 32 O
0.14964546 0.08618992 0.32318754 1 33 O
0.14054175 0.58047756 0.32690474 1 34 O
0.81842614 0.08795134 0.32270358 1 35 O
0.81929426 0.58352266 0.32163810 1 36 O
0.80690532 0.41082907 0.30811163 2 37 Zn
0.81753171 0.92168961 0.30954501 2 38 Zn
0.15730166 0.41389549 0.30914538 2 39 Zn
0.15171194 0.92008937 0.30967078 2 40 Zn
0.48355466 0.42107127 0.30956423 2 41 Zn
0.48389856 0.91326499 0.30939350 2 42 Zn
0.65031789 0.17079465 0.30931013 2 43 Zn
0.65098583 0.66498885 0.30872823 2 44 Zn
0.31884881 0.16415557 0.30900394 2 45 Zn
0.31273500 0.66278859 0.30961617 2 46 Zn
0.98505003 0.17216445 0.30940769 2 47 Zn
0.98523109 0.67673613 0.30753834 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15321768 0.58809442 0.37562458 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 86
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.5770 D
Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.3677 -117982.2187 -117982.3004 0.0924 -5.1079
Dipole moment in unit cell = -0.0000 0.0000 -49.9536 D
Electric field for dipole correction = 0.000000 -0.000000 0.013807 Ry/Bohr/e
siesta: 2 -118437.9095 -117973.1752 -117973.2619 5.9852 -2.1271
Dipole moment in unit cell = -0.0000 0.0000 -7.0086 D
Electric field for dipole correction = 0.000000 -0.000000 0.001937 Ry/Bohr/e
siesta: 3 -117982.2615 -117982.1936 -117982.3256 0.1186 -5.0895
Dipole moment in unit cell = -0.0000 0.0000 -7.1886 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 4 -117982.2323 -117982.1782 -117982.2623 0.0796 -5.0831
Dipole moment in unit cell = -0.0000 0.0000 -7.3732 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 5 -117982.2094 -117982.1556 -117982.2368 0.0722 -5.0767
Dipole moment in unit cell = -0.0000 0.0000 -7.3675 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 6 -117982.1997 -117982.1451 -117982.2240 0.0673 -5.0833
Dipole moment in unit cell = -0.0000 0.0000 -7.2804 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117982.1834 -117982.1135 -117982.1933 0.0516 -5.1086
Dipole moment in unit cell = -0.0000 0.0000 -7.4488 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 8 -117982.1815 -117982.0335 -117982.1177 0.0439 -5.1223
Dipole moment in unit cell = -0.0000 0.0000 -7.5745 D
Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e
siesta: 9 -117982.1801 -117982.0119 -117982.0943 0.0465 -5.1170
Dipole moment in unit cell = -0.0000 0.0000 -7.6174 D
Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e
siesta: 10 -117982.1783 -117981.9886 -117982.0672 0.0308 -5.1209
Dipole moment in unit cell = -0.0000 0.0000 -7.5545 D
Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e
siesta: 11 -117982.1751 -117981.9493 -117982.0281 0.0695 -5.1375
Dipole moment in unit cell = -0.0000 0.0000 -7.5187 D
Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e
siesta: 12 -117982.1745 -117981.9479 -117982.0324 0.0366 -5.1407
Dipole moment in unit cell = -0.0000 0.0000 -7.6657 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 13 -117982.1698 -117981.9267 -117982.0116 0.0215 -5.1192
Dipole moment in unit cell = -0.0000 0.0000 -7.6600 D
Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e
siesta: 14 -117982.1688 -117981.9282 -117982.0099 0.0200 -5.1181
Dipole moment in unit cell = -0.0000 0.0000 -7.6523 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 15 -117982.1673 -117981.9403 -117982.0218 0.0117 -5.1163
Dipole moment in unit cell = -0.0000 0.0000 -7.6295 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 16 -117982.1662 -117981.9522 -117982.0329 0.0113 -5.1141
Dipole moment in unit cell = -0.0000 0.0000 -7.6202 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 17 -117982.1654 -117981.9623 -117982.0432 0.0051 -5.1131
Dipole moment in unit cell = -0.0000 0.0000 -7.5808 D
Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e
siesta: 18 -117982.1646 -117982.0016 -117982.0827 0.0081 -5.1110
Dipole moment in unit cell = -0.0000 0.0000 -7.5618 D
Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e
siesta: 19 -117982.1644 -117982.0201 -117982.1009 0.0067 -5.1118
Dipole moment in unit cell = -0.0000 0.0000 -7.5558 D
Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e
siesta: 20 -117982.1641 -117982.0486 -117982.1295 0.0037 -5.1081
Dipole moment in unit cell = -0.0000 0.0000 -7.5585 D
Electric field for dipole correction = 0.000000 -0.000000 0.002089 Ry/Bohr/e
siesta: 21 -117982.1641 -117982.0504 -117982.1313 0.0029 -5.1077
Dipole moment in unit cell = -0.0000 0.0000 -7.5690 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 22 -117982.1637 -117982.0683 -117982.1491 0.0025 -5.1060
Dipole moment in unit cell = -0.0000 0.0000 -7.5671 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 23 -117982.1637 -117982.0843 -117982.1651 0.0022 -5.1045
Dipole moment in unit cell = -0.0000 0.0000 -7.5682 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 24 -117982.1637 -117982.0963 -117982.1771 0.0009 -5.1037
Dipole moment in unit cell = -0.0000 0.0000 -7.5630 D
Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e
siesta: 25 -117982.1638 -117982.1054 -117982.1862 0.0020 -5.1045
Dipole moment in unit cell = -0.0000 0.0000 -7.5630 D
Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e
siesta: 26 -117982.1637 -117982.1093 -117982.1900 0.0014 -5.1047
Dipole moment in unit cell = -0.0000 0.0000 -7.5683 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 27 -117982.1637 -117982.1264 -117982.2072 0.0008 -5.1051
Dipole moment in unit cell = -0.0000 0.0000 -7.5681 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 28 -117982.1637 -117982.1271 -117982.2077 0.0008 -5.1051
Dipole moment in unit cell = -0.0000 0.0000 -7.5723 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: 29 -117982.1636 -117982.1344 -117982.2151 0.0007 -5.1056
Dipole moment in unit cell = -0.0000 0.0000 -7.5731 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: 30 -117982.1637 -117982.1355 -117982.2162 0.0006 -5.1056
Dipole moment in unit cell = -0.0000 0.0000 -7.5765 D
Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e
siesta: 31 -117982.1635 -117982.1464 -117982.2271 0.0004 -5.1056
Dipole moment in unit cell = -0.0000 0.0000 -7.5770 D
Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e
siesta: E_KS(eV) = -117982.1488
siesta: Atomic forces (eV/Ang):
1 -0.094720 -0.268563 -0.145540
2 0.070088 0.055171 -0.105750
3 -0.145022 0.135974 -0.014290
4 0.106587 0.145920 -0.089499
5 0.070977 0.014294 -0.066032
6 0.431311 -0.123318 0.064205
7 -0.812500 -0.531981 1.168523
8 0.010888 -0.124735 0.008640
9 0.216215 0.006611 -0.179606
10 -0.148254 -0.311073 -0.041113
11 0.011221 0.172732 0.067404
12 -1.016882 -0.171481 0.082080
13 -0.011270 -0.209169 -0.038957
14 0.035294 -0.016007 0.023746
15 0.013962 0.231515 0.026617
16 0.086779 -0.135539 0.043285
17 0.065108 0.191451 0.190576
18 -0.010547 0.366197 0.033350
19 0.062113 0.031529 -0.047130
20 0.332751 -0.141936 -0.209238
21 -0.050722 0.149069 0.008326
22 0.387341 0.014496 -0.634177
23 -0.081941 0.095004 0.068140
24 -0.348341 0.039258 0.265719
25 0.033301 -0.019536 -0.010712
26 -0.022636 0.053637 0.163028
27 0.152429 -0.130473 -0.098108
28 0.117764 0.291443 0.116899
29 -0.012275 -0.031630 0.018636
30 -0.134569 0.140520 -0.022085
31 -0.079966 -0.066615 -0.021923
32 -0.076653 -0.363081 -0.016362
33 0.039240 0.083003 0.093794
34 -0.049950 0.028318 0.481469
35 0.038910 0.102962 0.050539
36 0.403984 -0.071616 -0.166945
37 -0.018351 0.181516 -0.324947
38 0.014929 -0.237276 -0.033868
39 -0.048654 -0.159428 -0.041310
40 -0.000534 -0.048839 0.017397
41 -0.060963 0.105981 0.079375
42 -0.057019 -0.059142 0.155426
43 0.003634 -0.059444 -0.124625
44 0.036166 -0.068871 0.135478
45 -0.111855 0.095562 0.087869
46 -0.121867 0.010441 -0.160647
47 -0.010912 0.107201 0.013829
48 -0.214086 -0.169349 0.011377
49 -0.067215 -0.028965 -0.210001
50 0.041336 -0.002669 0.250341
51 0.064660 0.113577 0.290860
52 -0.007772 -0.012653 0.338861
53 0.006500 0.084617 0.374475
54 -0.033516 -0.029211 0.190156
55 0.021611 0.113438 0.531744
56 0.005818 -0.057001 0.422884
57 0.009817 0.121524 0.528245
58 0.111042 0.033012 0.114731
59 -0.021180 0.047967 0.481332
60 -0.147903 -0.134114 0.765855
61 -0.023362 0.042245 0.111947
62 -0.081863 0.033159 0.100713
63 0.024738 0.032242 0.121798
64 0.014459 0.071869 0.028942
65 0.008213 0.043882 0.090200
66 0.070639 0.020224 -0.053963
67 0.033896 -0.105542 -0.089043
68 0.014784 0.004938 -0.021186
69 0.003495 -0.102028 -0.051312
70 -0.009014 0.105731 -0.117929
71 -0.046574 -0.117727 -0.162556
72 -0.003414 0.001623 -0.016461
73 0.006826 0.004946 -0.057887
74 0.019377 0.007571 -0.000936
75 0.000880 0.003919 -0.055022
76 -0.000257 0.010177 -0.026955
77 -0.002055 0.002701 -0.053566
78 -0.014671 0.004150 -0.018385
79 -0.002191 0.014239 0.013078
80 -0.004474 -0.012430 0.007110
81 0.003413 0.023289 0.016850
82 0.001182 -0.015951 0.016421
83 -0.000419 0.018215 0.003749
84 0.005369 -0.009501 0.003681
85 -0.002047 0.024465 0.101309
86 0.003783 0.041467 0.070698
87 0.001735 0.030644 0.107222
88 0.001643 0.038194 0.094400
89 -0.001929 0.025634 0.111485
90 -0.008523 0.042504 0.099559
91 0.003338 -0.020079 -0.105609
92 0.002850 -0.009957 -0.104867
93 -0.004852 -0.026047 -0.110063
94 -0.005269 -0.010041 -0.102428
95 0.000535 -0.021767 -0.108118
96 0.001794 -0.005143 -0.098080
97 -0.000942 0.024268 0.152358
98 -0.000506 0.019736 0.157365
99 0.000171 0.025952 0.154945
100 -0.000351 0.020850 0.159421
101 0.001124 0.023611 0.151427
102 0.002212 0.018845 0.158758
103 0.002937 -0.015262 0.018098
104 0.003410 -0.019740 0.013531
105 -0.001468 -0.015861 0.013527
106 -0.001458 -0.019600 0.010517
107 -0.001297 -0.014705 0.016634
108 -0.000986 -0.018299 0.016331
109 0.000494 -0.171113 -0.167319
110 -0.000230 -0.169276 -0.170981
111 0.001075 -0.169895 -0.168316
112 0.000890 -0.168353 -0.171261
113 -0.002442 -0.169604 -0.168588
114 -0.001356 -0.168702 -0.172403
115 -0.000056 0.067354 -0.204349
116 -0.001425 0.071827 -0.204119
117 -0.001587 0.066529 -0.201780
118 -0.001342 0.070483 -0.203963
119 0.001469 0.064899 -0.204315
120 0.001046 0.071150 -0.202870
121 -0.000272 0.067885 -0.341825
122 -0.000096 0.066212 -0.338530
123 0.000503 0.068943 -0.335888
124 0.000436 0.066947 -0.335093
125 -0.000354 0.067102 -0.349340
126 -0.000154 0.065000 -0.349746
127 -0.000069 -0.030025 -0.205840
128 0.000071 -0.030708 -0.208066
129 0.000114 -0.030821 -0.210748
130 -0.000048 -0.031122 -0.210313
131 -0.000055 -0.028917 -0.197514
132 -0.000102 -0.029004 -0.196504
133 0.840691 0.095832 -0.645810
----------------------------------------
Tot -0.164216 -0.485544 -0.435429
----------------------------------------
Max 1.168523
Res 0.173988 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.168523 constrained
Stress-tensor-Voigt (kbar): -18.17 -17.63 -8.43 0.08 -0.46 -0.02
(Free)E + p*V (eV/cell) -117933.4451
Target enthalpy (eV/cell) -117982.2295
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.747 1.853 -0.028 1.626 1.890 1.672 -0.075 -0.139 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.731 1.847 -0.025 1.645 1.872 1.648 -0.076 -0.132 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.755 1.853 -0.029 1.644 1.911 1.629 -0.069 -0.133 -0.080
0.007 0.006 0.004 0.005 0.007
4 6.774 1.801 -0.016 1.722 1.818 1.704 -0.092 -0.100 -0.089
0.008 0.005 0.003 0.004 0.005
5 6.729 1.852 -0.026 1.651 1.885 1.627 -0.076 -0.135 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.761 1.852 -0.030 1.640 1.892 1.662 -0.079 -0.130 -0.074
0.007 0.005 0.004 0.006 0.007
7 6.805 1.872 -0.051 1.706 1.833 1.732 -0.102 -0.112 -0.105
0.007 0.006 0.005 0.006 0.009
8 6.751 1.852 -0.029 1.666 1.890 1.633 -0.081 -0.136 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.760 1.791 -0.010 1.697 1.828 1.700 -0.085 -0.101 -0.084
0.003 0.004 0.003 0.005 0.009
10 6.747 1.849 -0.027 1.676 1.884 1.624 -0.078 -0.137 -0.075
0.007 0.006 0.004 0.006 0.006
11 6.744 1.849 -0.028 1.656 1.903 1.624 -0.076 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.786 1.795 -0.012 1.691 1.836 1.713 -0.078 -0.099 -0.086
0.008 0.005 0.004 0.005 0.005
25 6.809 1.861 -0.044 1.751 1.757 1.756 -0.100 -0.109 -0.098
0.007 0.008 0.006 0.008 0.007
26 6.800 1.860 -0.042 1.747 1.754 1.754 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.804 1.876 -0.050 1.713 1.820 1.735 -0.105 -0.119 -0.099
0.009 0.006 0.007 0.006 0.006
28 6.802 1.859 -0.041 1.749 1.751 1.757 -0.096 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.802 1.859 -0.041 1.750 1.751 1.755 -0.101 -0.106 -0.098
0.006 0.008 0.005 0.007 0.007
30 6.791 1.857 -0.038 1.742 1.752 1.749 -0.097 -0.105 -0.100
0.006 0.007 0.005 0.007 0.006
31 6.797 1.860 -0.041 1.753 1.749 1.749 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.007
32 6.795 1.858 -0.040 1.752 1.758 1.736 -0.101 -0.106 -0.096
0.007 0.007 0.006 0.008 0.006
33 6.797 1.860 -0.041 1.748 1.761 1.740 -0.097 -0.109 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.747 1.864 -0.040 1.753 1.692 1.728 -0.098 -0.080 -0.102
0.006 0.005 0.006 0.005 0.007
35 6.805 1.860 -0.042 1.750 1.763 1.750 -0.099 -0.109 -0.101
0.006 0.008 0.005 0.008 0.007
36 6.807 1.867 -0.047 1.736 1.828 1.715 -0.105 -0.120 -0.101
0.007 0.006 0.006 0.006 0.008
49 6.830 1.856 -0.044 1.774 1.758 1.769 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.767 1.753 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.753 1.765 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.855 -0.041 1.755 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.818 1.856 -0.042 1.759 1.763 1.761 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.044 1.768 1.756 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.808 1.856 -0.041 1.758 1.753 1.757 -0.101 -0.107 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.153 0.359 0.223 1.966 1.979 1.967 1.980 1.959 0.010
0.007 0.009 0.007 0.009 0.229 0.224 0.223
14 11.138 0.312 0.254 1.961 1.970 1.962 1.970 1.956 0.010
0.009 0.011 0.010 0.010 0.229 0.239 0.234
15 11.168 0.429 0.223 1.968 1.982 1.968 1.990 1.962 0.011
0.007 0.004 0.002 0.009 0.231 0.181 0.201
16 11.134 0.331 0.242 1.957 1.980 1.966 1.974 1.966 0.010
0.007 0.010 0.009 0.010 0.211 0.229 0.233
17 11.145 0.344 0.232 1.967 1.976 1.968 1.979 1.961 0.009
0.008 0.010 0.007 0.009 0.225 0.229 0.219
18 11.116 0.301 0.258 1.953 1.976 1.965 1.974 1.963 0.010
0.008 0.010 0.008 0.010 0.220 0.232 0.228
19 11.133 0.325 0.246 1.950 1.974 1.960 1.974 1.957 0.011
0.009 0.011 0.009 0.011 0.231 0.232 0.230
20 11.127 0.298 0.258 1.971 1.972 1.971 1.976 1.953 0.008
0.008 0.010 0.007 0.009 0.226 0.236 0.223
21 11.137 0.319 0.250 1.946 1.973 1.966 1.973 1.964 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.226
22 11.097 0.021 0.439 1.976 1.977 1.982 1.973 1.978 0.006
0.005 0.003 0.005 0.006 0.247 0.238 0.240
23 11.142 0.324 0.246 1.954 1.972 1.967 1.972 1.964 0.010
0.009 0.011 0.009 0.010 0.232 0.236 0.228
24 11.168 0.433 0.221 1.967 1.987 1.968 1.984 1.966 0.010
0.003 0.003 0.005 0.011 0.211 0.174 0.225
37 11.202 0.313 0.268 1.976 1.980 1.972 1.976 1.974 0.005
0.004 0.006 0.005 0.006 0.236 0.238 0.242
38 11.174 0.354 0.226 1.973 1.978 1.972 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.232 0.225 0.229
39 11.202 0.350 0.240 1.975 1.980 1.973 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.229 0.231 0.242
40 11.192 0.372 0.218 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.227 0.231
41 11.191 0.363 0.224 1.975 1.977 1.973 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.232 0.227 0.236
42 11.177 0.360 0.222 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.231
43 11.184 0.365 0.222 1.974 1.978 1.974 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.234
44 11.179 0.357 0.223 1.975 1.979 1.974 1.978 1.970 0.006
0.006 0.008 0.006 0.006 0.232 0.229 0.230
45 11.188 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.234
46 11.198 0.383 0.214 1.977 1.979 1.974 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.236 0.225 0.228
47 11.193 0.378 0.214 1.973 1.979 1.974 1.979 1.976 0.006
0.006 0.008 0.006 0.006 0.226 0.229 0.235
48 11.198 0.347 0.243 1.978 1.976 1.972 1.980 1.975 0.006
0.006 0.007 0.005 0.005 0.240 0.232 0.228
61 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.161 0.323 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.232
63 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.172 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.174 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.233
67 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
69 11.170 0.342 0.230 1.976 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.228
70 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.230
71 11.177 0.340 0.233 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.171 0.341 0.231 1.976 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.113 0.503 0.032 0.171 0.293 0.157 0.123 0.051 0.139
0.155 0.116 0.079 0.133 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1524 MB
siesta: ==============================
Begin CG move = 86
==============================
outcoor: Atomic coordinates (fractional):
0.48551298 0.42209275 0.37847641 1 1 O
0.48073302 0.92019434 0.37464386 1 2 O
0.98799756 0.14806936 0.38125149 1 3 O
0.99056120 0.65627863 0.37822778 1 4 O
0.65431015 0.17127864 0.37582627 1 5 O
0.63263174 0.67957914 0.38240325 1 6 O
0.83616218 0.42768111 0.37428260 1 7 O
0.81675265 0.91423621 0.37611560 1 8 O
0.14189507 0.43181545 0.37899341 1 9 O
0.15394885 0.91342520 0.37761103 1 10 O
0.31766375 0.17136031 0.37564675 1 11 O
0.30943814 0.66156628 0.37970005 1 12 O
0.65254412 0.34054701 0.36760775 2 13 Zn
0.64873436 0.83734159 0.36545780 2 14 Zn
0.99107903 0.31349955 0.38161348 2 15 Zn
0.98546529 0.83646992 0.36689564 2 16 Zn
0.31847891 0.33870050 0.36664505 2 17 Zn
0.31776014 0.82793109 0.36698709 2 18 Zn
0.48539415 0.08797881 0.36593632 2 19 Zn
0.48089474 0.58755112 0.36777304 2 20 Zn
0.15847211 0.07818342 0.36732152 2 21 Zn
-0.04100274 0.50009483 0.34648979 2 22 Zn
0.81788420 0.08032146 0.36600282 2 23 Zn
0.79933781 0.59744291 0.38385026 2 24 Zn
0.64541663 0.33565587 0.32423090 1 25 O
0.65314340 0.83139318 0.32236132 1 26 O
0.98244375 0.34271535 0.32379725 1 27 O
0.98345136 0.83549104 0.32360215 1 28 O
0.32002679 0.33294551 0.32362444 1 29 O
0.31646040 0.82843964 0.32340795 1 30 O
0.48641492 0.08243469 0.32225181 1 31 O
0.48334814 0.58938507 0.32411954 1 32 O
0.14966656 0.08623994 0.32316265 1 33 O
0.14086027 0.58091398 0.32648172 1 34 O
0.81840405 0.08809123 0.32263842 1 35 O
0.81961006 0.58372519 0.32183773 1 36 O
0.80703917 0.41121577 0.30820403 2 37 Zn
0.81760834 0.92148012 0.30954741 2 38 Zn
0.15756893 0.41380090 0.30901817 2 39 Zn
0.15197356 0.91968805 0.30965077 2 40 Zn
0.48368042 0.42126855 0.30955906 2 41 Zn
0.48378822 0.91317340 0.30946735 2 42 Zn
0.65052129 0.17124660 0.30930857 2 43 Zn
0.65132391 0.66488863 0.30874781 2 44 Zn
0.31869721 0.16389860 0.30899332 2 45 Zn
0.31311172 0.66255716 0.30959030 2 46 Zn
0.98509464 0.17222820 0.30941589 2 47 Zn
0.98407334 0.67699377 0.30748416 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15413449 0.58850874 0.37611876 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 87
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.6060 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.1762 -117982.1132 -117982.1939 0.0517 -5.1172
Dipole moment in unit cell = -0.0000 0.0000 -7.6473 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 2 -117983.1074 -117982.1087 -117982.1916 1.4253 -4.8810
Dipole moment in unit cell = -0.0000 0.0000 -7.6046 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 3 -117982.1740 -117982.1161 -117982.1532 0.0530 -5.1177
Dipole moment in unit cell = -0.0000 0.0000 -7.6089 D
Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e
siesta: 4 -117982.1740 -117982.1169 -117982.1986 0.0527 -5.1169
Dipole moment in unit cell = -0.0000 0.0000 -7.6663 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 5 -117982.1729 -117982.1255 -117982.2071 0.0432 -5.1065
Dipole moment in unit cell = -0.0000 0.0000 -7.6856 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 6 -117982.1743 -117982.1366 -117982.2170 0.0318 -5.0993
Dipole moment in unit cell = -0.0000 0.0000 -7.6366 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 7 -117982.1750 -117982.1476 -117982.2273 0.0199 -5.1013
Dipole moment in unit cell = -0.0000 0.0000 -7.5994 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 8 -117982.1751 -117982.1570 -117982.2371 0.0175 -5.1050
Dipole moment in unit cell = -0.0000 0.0000 -7.6342 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 9 -117982.1751 -117982.1612 -117982.2414 0.0124 -5.1019
Dipole moment in unit cell = -0.0000 0.0000 -7.6134 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: 10 -117982.1742 -117982.1630 -117982.2423 0.0090 -5.1050
Dipole moment in unit cell = -0.0000 0.0000 -7.5570 D
Electric field for dipole correction = 0.000000 -0.000000 0.002089 Ry/Bohr/e
siesta: 11 -117982.1730 -117982.1674 -117982.2471 0.0080 -5.1120
Dipole moment in unit cell = -0.0000 0.0000 -7.5779 D
Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e
siesta: 12 -117982.1727 -117982.1683 -117982.2493 0.0055 -5.1098
Dipole moment in unit cell = -0.0000 0.0000 -7.5909 D
Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e
siesta: 13 -117982.1722 -117982.1686 -117982.2495 0.0022 -5.1084
Dipole moment in unit cell = -0.0000 0.0000 -7.6129 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: 14 -117982.1721 -117982.1694 -117982.2504 0.0015 -5.1069
Dipole moment in unit cell = -0.0000 0.0000 -7.6107 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: 15 -117982.1720 -117982.1696 -117982.2504 0.0008 -5.1074
Dipole moment in unit cell = -0.0000 0.0000 -7.6122 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: 16 -117982.1718 -117982.1701 -117982.2509 0.0008 -5.1086
Dipole moment in unit cell = -0.0000 0.0000 -7.6080 D
Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e
siesta: 17 -117982.1719 -117982.1705 -117982.2513 0.0006 -5.1098
Dipole moment in unit cell = -0.0000 0.0000 -7.6111 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: 18 -117982.1718 -117982.1703 -117982.2512 0.0004 -5.1096
Dipole moment in unit cell = -0.0000 0.0000 -7.6126 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: E_KS(eV) = -117982.1708
siesta: Atomic forces (eV/Ang):
1 -0.034722 -0.220021 -0.139674
2 0.014896 0.000027 -0.112318
3 -0.141136 0.233486 -0.035146
4 0.103411 0.139264 -0.081514
5 0.078036 0.027485 -0.065062
6 0.358189 -0.089548 0.041400
7 -0.679204 -0.327140 0.857370
8 0.028257 -0.160158 -0.007651
9 0.277734 -0.023062 -0.189365
10 -0.109942 -0.275533 -0.052779
11 0.054437 0.190361 0.079996
12 -0.676256 0.042689 0.080423
13 -0.014002 -0.192639 -0.054206
14 0.035923 -0.018266 0.059384
15 0.001561 0.113509 0.084591
16 0.052312 -0.142866 0.053136
17 -0.017437 0.189154 0.162277
18 0.024365 0.334177 0.076078
19 0.044690 0.036757 -0.055499
20 0.319790 -0.157821 -0.151273
21 -0.078446 0.048193 0.008820
22 0.409342 -0.005382 -0.306671
23 -0.045449 0.065771 0.043500
24 -0.286708 0.001180 0.356678
25 0.041005 0.016290 -0.046698
26 -0.034196 0.039106 0.140526
27 0.181678 -0.120575 -0.111475
28 0.149252 0.289823 0.122233
29 -0.025598 -0.018134 -0.005824
30 -0.133441 0.147287 -0.005479
31 -0.070809 -0.075896 -0.018471
32 -0.070571 -0.311875 -0.015792
33 0.028208 0.028233 0.086032
34 -0.081299 0.001323 0.445016
35 0.035015 0.073751 0.062319
36 0.330617 -0.076918 -0.185539
37 -0.047312 0.111632 -0.307697
38 -0.003753 -0.160321 -0.038335
39 -0.044706 -0.159031 0.040145
40 -0.035654 0.005563 0.037990
41 -0.078341 0.021598 0.087101
42 -0.035318 -0.034534 0.110481
43 -0.030255 -0.146517 -0.128093
44 -0.034110 -0.057568 0.129641
45 -0.071161 0.130654 0.080629
46 -0.108375 0.047483 -0.162258
47 -0.016923 0.105630 0.010781
48 -0.013668 -0.119625 0.020084
49 -0.069287 -0.022095 -0.158169
50 0.041915 -0.008164 0.249373
51 0.062858 0.102392 0.245254
52 -0.006474 -0.015476 0.339803
53 0.007204 0.086342 0.377708
54 -0.034888 -0.032854 0.213948
55 0.021488 0.120023 0.528187
56 0.012941 -0.062757 0.443522
57 0.012326 0.126413 0.528878
58 0.093522 0.035966 0.087982
59 -0.023493 0.048753 0.475829
60 -0.135843 -0.132453 0.750128
61 -0.024727 0.042656 0.116480
62 -0.079846 0.030560 0.085050
63 0.026819 0.030192 0.126817
64 0.009535 0.074195 0.023856
65 0.007605 0.045861 0.090759
66 0.072276 0.026382 -0.042576
67 0.036429 -0.110349 -0.092883
68 0.020434 0.002383 -0.022981
69 0.000870 -0.105573 -0.055102
70 -0.010177 0.106785 -0.122300
71 -0.044546 -0.120474 -0.162520
72 -0.006781 0.008626 -0.015700
73 0.006996 0.004707 -0.058083
74 0.018898 0.007314 -0.000989
75 0.000946 0.004154 -0.055950
76 0.000720 0.009721 -0.026794
77 -0.002271 0.002232 -0.053327
78 -0.015319 0.003683 -0.016729
79 -0.002078 0.014795 0.013912
80 -0.005170 -0.012172 0.005765
81 0.003383 0.023842 0.017432
82 0.001682 -0.015730 0.016504
83 -0.000274 0.018807 0.004072
84 0.005628 -0.010347 0.003852
85 -0.002058 0.024189 0.101634
86 0.003349 0.041798 0.070814
87 0.001965 0.030173 0.107555
88 0.002057 0.038946 0.095219
89 -0.002167 0.025358 0.112013
90 -0.008500 0.042546 0.099070
91 0.003262 -0.020278 -0.105843
92 0.003239 -0.010128 -0.104664
93 -0.005012 -0.025853 -0.109962
94 -0.005233 -0.010021 -0.101943
95 0.000742 -0.021604 -0.108147
96 0.001351 -0.005069 -0.097135
97 -0.000988 0.024361 0.151876
98 -0.000598 0.019539 0.156911
99 0.000209 0.026008 0.154479
100 -0.000256 0.020782 0.158987
101 0.001167 0.023674 0.150883
102 0.002204 0.018847 0.158135
103 0.003009 -0.015359 0.017630
104 0.003419 -0.019757 0.013084
105 -0.001528 -0.015965 0.013154
106 -0.001402 -0.019623 0.009959
107 -0.001279 -0.014767 0.016451
108 -0.001027 -0.018287 0.015738
109 0.000517 -0.171238 -0.166905
110 -0.000155 -0.169290 -0.170576
111 0.001085 -0.170053 -0.167949
112 0.000890 -0.168293 -0.170957
113 -0.002470 -0.169692 -0.168213
114 -0.001438 -0.168748 -0.171970
115 -0.000145 0.067437 -0.203941
116 -0.001393 0.071989 -0.203678
117 -0.001575 0.066628 -0.201342
118 -0.001375 0.070584 -0.203501
119 0.001545 0.064966 -0.203911
120 0.001046 0.071337 -0.202375
121 -0.000272 0.067810 -0.342602
122 -0.000115 0.066119 -0.339308
123 0.000507 0.068856 -0.336685
124 0.000456 0.066868 -0.335877
125 -0.000374 0.067042 -0.350101
126 -0.000164 0.064887 -0.350507
127 -0.000067 -0.029937 -0.205282
128 0.000065 -0.030617 -0.207514
129 0.000113 -0.030732 -0.210192
130 -0.000042 -0.031027 -0.209762
131 -0.000056 -0.028823 -0.196955
132 -0.000102 -0.028913 -0.195950
133 0.507354 -0.037467 -0.647532
----------------------------------------
Tot 0.052990 -0.405465 -0.326868
----------------------------------------
Max 0.857370
Res 0.152473 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.857370 constrained
Stress-tensor-Voigt (kbar): -18.28 -17.58 -8.32 0.06 -0.50 -0.14
(Free)E + p*V (eV/cell) -117933.5333
Target enthalpy (eV/cell) -117982.2517
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.747 1.853 -0.028 1.628 1.889 1.671 -0.076 -0.139 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.731 1.847 -0.025 1.645 1.870 1.649 -0.076 -0.132 -0.077
0.006 0.006 0.004 0.006 0.007
3 6.754 1.853 -0.029 1.646 1.913 1.626 -0.069 -0.134 -0.080
0.007 0.006 0.004 0.005 0.007
4 6.774 1.801 -0.016 1.722 1.818 1.703 -0.092 -0.100 -0.089
0.008 0.005 0.003 0.004 0.005
5 6.729 1.852 -0.026 1.652 1.885 1.627 -0.076 -0.135 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.761 1.852 -0.030 1.641 1.892 1.661 -0.079 -0.130 -0.074
0.007 0.005 0.004 0.006 0.007
7 6.802 1.870 -0.050 1.701 1.839 1.729 -0.101 -0.114 -0.105
0.006 0.006 0.005 0.006 0.009
8 6.750 1.852 -0.029 1.665 1.889 1.633 -0.081 -0.136 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.762 1.791 -0.010 1.699 1.827 1.701 -0.086 -0.101 -0.085
0.003 0.004 0.003 0.005 0.009
10 6.747 1.850 -0.027 1.677 1.884 1.624 -0.079 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.744 1.849 -0.028 1.656 1.903 1.624 -0.076 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.793 1.796 -0.013 1.696 1.831 1.722 -0.079 -0.098 -0.088
0.008 0.005 0.004 0.005 0.005
25 6.809 1.861 -0.044 1.751 1.756 1.757 -0.100 -0.109 -0.098
0.007 0.008 0.006 0.008 0.007
26 6.801 1.860 -0.042 1.748 1.754 1.754 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.803 1.877 -0.050 1.713 1.818 1.735 -0.105 -0.118 -0.099
0.009 0.006 0.007 0.006 0.006
28 6.803 1.859 -0.041 1.749 1.751 1.757 -0.096 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.801 1.859 -0.041 1.751 1.749 1.755 -0.101 -0.106 -0.098
0.006 0.008 0.005 0.007 0.006
30 6.791 1.857 -0.039 1.742 1.751 1.749 -0.097 -0.105 -0.099
0.006 0.007 0.005 0.007 0.006
31 6.796 1.860 -0.041 1.753 1.749 1.749 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.796 1.858 -0.040 1.752 1.757 1.737 -0.101 -0.106 -0.096
0.007 0.007 0.006 0.008 0.006
33 6.796 1.860 -0.041 1.748 1.761 1.739 -0.098 -0.109 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.749 1.867 -0.041 1.752 1.699 1.725 -0.099 -0.082 -0.101
0.006 0.005 0.006 0.005 0.007
35 6.804 1.860 -0.042 1.749 1.763 1.750 -0.099 -0.109 -0.101
0.006 0.008 0.005 0.008 0.007
36 6.808 1.868 -0.048 1.738 1.827 1.716 -0.105 -0.119 -0.101
0.007 0.006 0.006 0.006 0.008
49 6.830 1.856 -0.044 1.773 1.758 1.769 -0.107 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.823 1.855 -0.043 1.768 1.753 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.752 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.753 1.765 -0.104 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.855 -0.041 1.755 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.817 1.856 -0.042 1.759 1.762 1.761 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.044 1.768 1.756 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.808 1.856 -0.041 1.757 1.754 1.757 -0.101 -0.107 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.152 0.359 0.223 1.966 1.980 1.967 1.980 1.959 0.010
0.007 0.009 0.007 0.009 0.229 0.224 0.224
14 11.138 0.312 0.255 1.961 1.970 1.962 1.970 1.956 0.010
0.009 0.011 0.010 0.010 0.229 0.239 0.234
15 11.168 0.426 0.224 1.967 1.982 1.968 1.990 1.962 0.011
0.007 0.004 0.002 0.009 0.231 0.182 0.202
16 11.134 0.331 0.241 1.957 1.980 1.966 1.974 1.966 0.009
0.007 0.010 0.009 0.010 0.211 0.229 0.233
17 11.144 0.343 0.233 1.967 1.976 1.968 1.979 1.961 0.009
0.008 0.010 0.007 0.009 0.226 0.229 0.219
18 11.119 0.305 0.256 1.953 1.976 1.965 1.974 1.963 0.010
0.008 0.010 0.008 0.010 0.219 0.232 0.228
19 11.133 0.325 0.246 1.949 1.974 1.960 1.974 1.957 0.011
0.009 0.011 0.009 0.011 0.232 0.232 0.230
20 11.128 0.299 0.257 1.971 1.972 1.972 1.976 1.954 0.008
0.008 0.010 0.007 0.009 0.227 0.236 0.222
21 11.137 0.318 0.251 1.946 1.973 1.966 1.973 1.964 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.226
22 11.099 0.020 0.439 1.976 1.978 1.982 1.974 1.978 0.006
0.005 0.003 0.005 0.006 0.247 0.238 0.241
23 11.142 0.323 0.247 1.953 1.972 1.967 1.972 1.963 0.010
0.009 0.011 0.009 0.010 0.232 0.236 0.228
24 11.170 0.432 0.222 1.967 1.987 1.967 1.984 1.966 0.010
0.003 0.003 0.005 0.011 0.212 0.176 0.225
37 11.204 0.316 0.267 1.976 1.980 1.972 1.976 1.974 0.005
0.004 0.006 0.005 0.006 0.236 0.238 0.243
38 11.174 0.354 0.227 1.973 1.978 1.972 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.232 0.225 0.229
39 11.203 0.351 0.240 1.975 1.980 1.973 1.978 1.977 0.005
0.005 0.007 0.005 0.005 0.229 0.231 0.242
40 11.192 0.374 0.217 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.227 0.231
41 11.191 0.363 0.224 1.975 1.977 1.973 1.979 1.974 0.005
0.006 0.008 0.005 0.006 0.232 0.227 0.236
42 11.178 0.362 0.222 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.231
43 11.183 0.365 0.222 1.974 1.978 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.233
44 11.180 0.357 0.223 1.975 1.979 1.974 1.978 1.971 0.006
0.006 0.008 0.006 0.006 0.232 0.230 0.230
45 11.187 0.374 0.217 1.974 1.979 1.973 1.977 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.234
46 11.197 0.381 0.215 1.977 1.979 1.974 1.978 1.973 0.006
0.006 0.008 0.006 0.006 0.235 0.225 0.228
47 11.192 0.378 0.214 1.973 1.979 1.974 1.979 1.976 0.006
0.006 0.008 0.006 0.007 0.225 0.228 0.235
48 11.198 0.344 0.245 1.978 1.976 1.972 1.981 1.975 0.006
0.005 0.007 0.005 0.005 0.240 0.232 0.228
61 11.169 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.162 0.323 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.232
63 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.172 0.330 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.233
67 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.173 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.230
69 11.170 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.228
70 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.177 0.340 0.233 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.171 0.341 0.231 1.976 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.098 0.495 0.033 0.171 0.293 0.158 0.122 0.051 0.136
0.155 0.116 0.077 0.134 0.159
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 29. Mean atomic displacement = 0.0328
* Maximum dynamic memory allocated = 1528 MB
siesta: ==============================
Begin CG move = 87
==============================
outcoor: Atomic coordinates (fractional):
0.48670093 0.42133931 0.37832882 1 1 O
0.47966229 0.91971303 0.37440387 1 2 O
0.98717900 0.14921415 0.38163413 1 3 O
0.98993684 0.65666545 0.37828667 1 4 O
0.65545339 0.17144908 0.37567122 1 5 O
0.63392423 0.67946585 0.38252802 1 6 O
0.83239887 0.42750595 0.37466873 1 7 O
0.81704606 0.91239401 0.37598431 1 8 O
0.14449364 0.43047075 0.37913391 1 9 O
0.15372318 0.91195067 0.37734314 1 10 O
0.31852124 0.17242818 0.37585603 1 11 O
0.30678757 0.66281921 0.37907189 1 12 O
0.65249462 0.33943039 0.36732647 2 13 Zn
0.64836412 0.83725543 0.36560979 2 14 Zn
0.99169006 0.31278223 0.38268739 2 15 Zn
0.98570546 0.83518344 0.36692488 2 16 Zn
0.31780522 0.33979836 0.36689860 2 17 Zn
0.31803073 0.82935748 0.36689363 2 18 Zn
0.48566873 0.08812518 0.36588416 2 19 Zn
0.48290197 0.58655643 0.36772126 2 20 Zn
0.15795703 0.07790765 0.36743478 2 21 Zn
-0.04356033 0.49734506 0.34651374 2 22 Zn
0.81831490 0.07993010 0.36605058 2 23 Zn
0.79778794 0.59776400 0.38515293 2 24 Zn
0.64550769 0.33550817 0.32392794 1 25 O
0.65270196 0.83171223 0.32243597 1 26 O
0.98368767 0.34179350 0.32340854 1 27 O
0.98481913 0.83660268 0.32370688 1 28 O
0.31949323 0.33334619 0.32359114 1 29 O
0.31532896 0.82980152 0.32325318 1 30 O
0.48575863 0.08171930 0.32229518 1 31 O
0.48224224 0.58858144 0.32402969 1 32 O
0.14977741 0.08625866 0.32332331 1 33 O
0.13961566 0.57985627 0.32803037 1 34 O
0.81865942 0.08811762 0.32286974 1 35 O
0.82074240 0.58284796 0.32113533 1 36 O
0.80644050 0.41082903 0.30762119 2 37 Zn
0.81739986 0.92119204 0.30949701 2 38 Zn
0.15665988 0.41323906 0.30937504 2 39 Zn
0.15113039 0.92069446 0.30974371 2 40 Zn
0.48292294 0.42089508 0.30967287 2 41 Zn
0.48385407 0.91322466 0.30941562 2 42 Zn
0.64985116 0.16941428 0.30916356 2 43 Zn
0.65030315 0.66484615 0.30885068 2 44 Zn
0.31865742 0.16517639 0.30911289 2 45 Zn
0.31156939 0.66335818 0.30946488 2 46 Zn
0.98488846 0.17259914 0.30940843 2 47 Zn
0.98681810 0.67576931 0.30763962 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15481817 0.58731163 0.37416127 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 88
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.9718 D
Electric field for dipole correction = 0.000000 -0.000000 0.002203 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.4138 -117982.2732 -117982.3541 0.2083 -5.0667
Dipole moment in unit cell = -0.0000 0.0000 -0.6080 D
Electric field for dipole correction = 0.000000 -0.000000 0.000168 Ry/Bohr/e
siesta: 2 -117990.0166 -117981.6261 -117981.7007 0.2590 -4.3931
Dipole moment in unit cell = -0.0000 0.0000 -7.2695 D
Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e
siesta: 3 -117982.4373 -117982.2841 -117982.3131 0.0950 -5.1204
Dipole moment in unit cell = -0.0000 0.0000 -7.6010 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: 4 -117982.3839 -117982.2821 -117982.3772 0.0667 -5.1056
Dipole moment in unit cell = -0.0000 0.0000 -7.3891 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 5 -117982.4040 -117982.2851 -117982.3714 0.0854 -5.1185
Dipole moment in unit cell = -0.0000 0.0000 -7.3854 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 6 -117982.3876 -117982.2898 -117982.3821 0.0783 -5.1251
Dipole moment in unit cell = -0.0000 0.0000 -7.4992 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 7 -117982.3735 -117982.2903 -117982.3804 0.0639 -5.1196
Dipole moment in unit cell = -0.0000 0.0000 -7.2802 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 8 -117982.3898 -117982.3061 -117982.3923 0.0882 -5.1341
Dipole moment in unit cell = -0.0000 0.0000 -7.5158 D
Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e
siesta: 9 -117982.3691 -117982.3141 -117982.4042 0.0627 -5.1241
Dipole moment in unit cell = -0.0000 0.0000 -7.5071 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 10 -117982.3681 -117982.3146 -117982.3958 0.0653 -5.1239
Dipole moment in unit cell = -0.0000 0.0000 -7.5269 D
Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e
siesta: 11 -117982.3640 -117982.3217 -117982.4036 0.0513 -5.1197
Dipole moment in unit cell = -0.0000 0.0000 -7.5756 D
Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e
siesta: 12 -117982.3603 -117982.3253 -117982.4076 0.0229 -5.1155
Dipole moment in unit cell = -0.0000 0.0000 -7.6089 D
Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e
siesta: 13 -117982.3576 -117982.3267 -117982.4076 0.0125 -5.1116
Dipole moment in unit cell = -0.0000 0.0000 -7.6635 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 14 -117982.3546 -117982.3309 -117982.4119 0.0111 -5.1043
Dipole moment in unit cell = -0.0000 0.0000 -7.6370 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 15 -117982.3544 -117982.3318 -117982.4133 0.0138 -5.1079
Dipole moment in unit cell = -0.0000 0.0000 -7.6361 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 16 -117982.3534 -117982.3341 -117982.4157 0.0238 -5.1095
Dipole moment in unit cell = -0.0000 0.0000 -7.6154 D
Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e
siesta: 17 -117982.3525 -117982.3376 -117982.4192 0.0103 -5.1157
Dipole moment in unit cell = -0.0000 0.0000 -7.6408 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 18 -117982.3521 -117982.3390 -117982.4202 0.0105 -5.1134
Dipole moment in unit cell = -0.0000 0.0000 -7.6397 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 19 -117982.3521 -117982.3414 -117982.4224 0.0102 -5.1153
Dipole moment in unit cell = -0.0000 0.0000 -7.6430 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 20 -117982.3520 -117982.3415 -117982.4221 0.0084 -5.1148
Dipole moment in unit cell = -0.0000 0.0000 -7.6379 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 21 -117982.3517 -117982.3434 -117982.4240 0.0070 -5.1144
Dipole moment in unit cell = -0.0000 0.0000 -7.6383 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 22 -117982.3518 -117982.3438 -117982.4246 0.0050 -5.1143
Dipole moment in unit cell = -0.0000 0.0000 -7.6466 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 23 -117982.3520 -117982.3441 -117982.4249 0.0061 -5.1129
Dipole moment in unit cell = -0.0000 0.0000 -7.6405 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 24 -117982.3515 -117982.3458 -117982.4263 0.0019 -5.1124
Dipole moment in unit cell = -0.0000 0.0000 -7.6369 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 25 -117982.3515 -117982.3463 -117982.4271 0.0044 -5.1123
Dipole moment in unit cell = -0.0000 0.0000 -7.6381 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 26 -117982.3515 -117982.3464 -117982.4273 0.0032 -5.1121
Dipole moment in unit cell = -0.0000 0.0000 -7.6386 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 27 -117982.3515 -117982.3464 -117982.4274 0.0026 -5.1120
Dipole moment in unit cell = -0.0000 0.0000 -7.6372 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 28 -117982.3515 -117982.3475 -117982.4284 0.0017 -5.1122
Dipole moment in unit cell = -0.0000 0.0000 -7.6368 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 29 -117982.3515 -117982.3476 -117982.4285 0.0015 -5.1122
Dipole moment in unit cell = -0.0000 0.0000 -7.6365 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 30 -117982.3514 -117982.3487 -117982.4296 0.0013 -5.1121
Dipole moment in unit cell = -0.0000 0.0000 -7.6365 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 31 -117982.3514 -117982.3492 -117982.4302 0.0009 -5.1121
Dipole moment in unit cell = -0.0000 0.0000 -7.6358 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 32 -117982.3515 -117982.3496 -117982.4306 0.0008 -5.1121
Dipole moment in unit cell = -0.0000 0.0000 -7.6346 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 33 -117982.3515 -117982.3498 -117982.4307 0.0007 -5.1124
Dipole moment in unit cell = -0.0000 0.0000 -7.6347 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 34 -117982.3515 -117982.3499 -117982.4309 0.0007 -5.1125
Dipole moment in unit cell = -0.0000 0.0000 -7.6361 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 35 -117982.3515 -117982.3504 -117982.4313 0.0004 -5.1124
Dipole moment in unit cell = -0.0000 0.0000 -7.6368 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: E_KS(eV) = -117982.3505
siesta: Atomic forces (eV/Ang):
1 -0.114951 -0.156650 -0.108951
2 0.251084 0.189808 -0.051188
3 -0.049815 -0.177981 -0.026004
4 0.169600 -0.230344 -0.157216
5 -0.036396 -0.148108 -0.021109
6 -0.085538 0.060901 0.007867
7 -0.217571 -0.259689 0.815043
8 0.014365 0.115623 0.021832
9 -0.067383 0.064078 -0.185343
10 -0.158713 0.093894 0.004899
11 -0.107273 -0.032920 0.005563
12 0.011771 -0.139648 -0.063749
13 -0.007472 -0.119244 -0.030291
14 0.004986 -0.007864 -0.028668
15 -0.018823 0.675690 -0.244776
16 -0.003322 -0.237523 0.048541
17 0.140081 -0.006165 0.189762
18 -0.088259 -0.129180 -0.011827
19 0.021184 0.032007 -0.002652
20 -0.079813 0.193219 -0.025159
21 -0.005298 0.184599 0.072589
22 -0.222716 -0.220556 -0.103801
23 -0.039850 -0.045076 0.081965
24 0.435507 -0.282713 -0.037250
25 0.056363 -0.110266 -0.015977
26 -0.000534 -0.033666 0.134882
27 -0.127567 0.009896 -0.018707
28 -0.050082 -0.022404 -0.024363
29 0.015652 -0.019226 0.090186
30 -0.053012 -0.061426 -0.048605
31 -0.077985 0.019568 -0.025775
32 -0.125154 -0.156469 -0.011829
33 0.010242 0.173092 0.098238
34 0.137144 0.055153 0.390888
35 0.016648 0.017293 -0.013829
36 0.276918 -0.068157 -0.112110
37 0.055923 0.113231 -0.091623
38 0.068318 -0.115631 0.043149
39 0.003825 -0.068725 -0.255148
40 0.102184 -0.063743 -0.075739
41 0.038700 0.068288 -0.029703
42 -0.089746 -0.079007 0.123886
43 0.074435 0.165887 -0.008872
44 0.179635 -0.085375 0.122626
45 -0.101011 0.027981 0.052578
46 -0.083126 -0.013177 0.010902
47 0.020235 -0.061126 0.015293
48 -0.360048 0.009375 0.024673
49 -0.043986 -0.031543 -0.451305
50 0.037893 -0.000274 0.253501
51 0.060166 0.150611 0.389999
52 -0.013469 -0.012855 0.338599
53 0.006570 0.086343 0.381650
54 -0.026073 -0.035085 0.188989
55 0.027829 0.101601 0.511072
56 -0.001838 -0.055542 0.450234
57 0.003019 0.122527 0.527355
58 0.154489 0.029235 0.187456
59 -0.021874 0.052678 0.500802
60 -0.179230 -0.142581 0.802489
61 -0.013733 0.042305 0.101652
62 -0.095180 0.053102 0.107591
63 0.005957 0.028995 0.118437
64 0.039571 0.047759 0.029916
65 0.016530 0.039296 0.093420
66 0.061095 -0.000179 -0.097763
67 0.044979 -0.107137 -0.083502
68 0.009617 0.040461 -0.022064
69 0.019592 -0.111699 -0.062914
70 0.002307 0.115983 -0.116915
71 -0.079182 -0.117586 -0.170410
72 -0.011109 -0.005680 -0.020048
73 0.006327 0.004849 -0.054137
74 0.022103 0.006245 0.007452
75 0.002323 0.003743 -0.055151
76 -0.004269 0.013768 -0.023371
77 -0.003328 0.002509 -0.056168
78 -0.013195 0.006376 -0.011928
79 -0.004692 0.015923 0.009830
80 -0.004416 -0.017266 0.012377
81 0.001583 0.025153 0.022420
82 -0.000566 -0.018457 0.019944
83 0.003432 0.017883 0.007850
84 0.006713 -0.009147 0.003301
85 -0.000453 0.022639 0.100714
86 0.004255 0.042755 0.067113
87 0.001649 0.031186 0.109138
88 0.002691 0.038292 0.087716
89 -0.003301 0.024565 0.109416
90 -0.009855 0.044708 0.099741
91 0.006083 -0.022112 -0.106679
92 0.002592 -0.007714 -0.104515
93 -0.005270 -0.027397 -0.113756
94 -0.006557 -0.010179 -0.103839
95 -0.001704 -0.022970 -0.106987
96 0.003426 -0.003841 -0.097942
97 -0.000831 0.024029 0.151197
98 -0.000759 0.019771 0.157597
99 -0.000159 0.026174 0.154849
100 -0.000338 0.020582 0.160156
101 0.001443 0.023718 0.151191
102 0.002531 0.018390 0.159097
103 0.003060 -0.015133 0.018785
104 0.003663 -0.019928 0.013375
105 -0.001078 -0.015715 0.013466
106 -0.001621 -0.020043 0.010364
107 -0.001761 -0.014452 0.016619
108 -0.001010 -0.018925 0.016611
109 0.000223 -0.170874 -0.166769
110 -0.000343 -0.169455 -0.170921
111 0.001378 -0.169518 -0.167743
112 0.001078 -0.168516 -0.171429
113 -0.002538 -0.169466 -0.168318
114 -0.001495 -0.168589 -0.172645
115 0.000193 0.067315 -0.204173
116 -0.001482 0.072114 -0.203935
117 -0.001884 0.066434 -0.201492
118 -0.001425 0.070751 -0.203484
119 0.001484 0.064742 -0.203567
120 0.001150 0.071310 -0.202636
121 -0.000177 0.067832 -0.342596
122 -0.000075 0.066086 -0.339154
123 0.000541 0.068933 -0.336581
124 0.000458 0.066802 -0.335687
125 -0.000435 0.067033 -0.350086
126 -0.000227 0.064914 -0.350338
127 -0.000065 -0.029935 -0.205402
128 0.000090 -0.030649 -0.207592
129 0.000120 -0.030711 -0.210293
130 -0.000049 -0.031051 -0.209836
131 -0.000060 -0.028831 -0.197065
132 -0.000119 -0.028927 -0.196031
133 0.078507 0.121297 -0.594365
----------------------------------------
Tot -0.179161 -0.662714 -0.782958
----------------------------------------
Max 0.815043
Res 0.143704 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.815043 constrained
Stress-tensor-Voigt (kbar): -18.21 -17.39 -8.19 -0.18 -0.49 -0.15
(Free)E + p*V (eV/cell) -117934.1437
Target enthalpy (eV/cell) -117982.4314
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.749 1.852 -0.028 1.626 1.892 1.672 -0.076 -0.139 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.736 1.846 -0.025 1.646 1.878 1.649 -0.077 -0.133 -0.076
0.006 0.006 0.004 0.006 0.007
3 6.757 1.852 -0.030 1.644 1.909 1.635 -0.068 -0.133 -0.081
0.007 0.006 0.004 0.005 0.007
4 6.758 1.798 -0.013 1.706 1.820 1.695 -0.087 -0.100 -0.085
0.008 0.005 0.003 0.004 0.005
5 6.731 1.852 -0.027 1.652 1.886 1.628 -0.075 -0.135 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.767 1.850 -0.031 1.644 1.889 1.669 -0.080 -0.129 -0.074
0.007 0.005 0.004 0.006 0.007
7 6.794 1.870 -0.047 1.703 1.829 1.723 -0.100 -0.112 -0.103
0.007 0.006 0.005 0.005 0.009
8 6.750 1.851 -0.029 1.667 1.887 1.635 -0.082 -0.136 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.758 1.790 -0.009 1.698 1.832 1.692 -0.084 -0.101 -0.084
0.003 0.004 0.003 0.005 0.009
10 6.747 1.848 -0.026 1.678 1.881 1.626 -0.079 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.739 1.850 -0.027 1.655 1.899 1.624 -0.076 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.789 1.795 -0.012 1.687 1.834 1.726 -0.078 -0.098 -0.090
0.008 0.005 0.004 0.005 0.005
25 6.807 1.861 -0.043 1.752 1.756 1.753 -0.101 -0.109 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.800 1.861 -0.042 1.748 1.754 1.753 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.806 1.874 -0.050 1.714 1.822 1.736 -0.105 -0.119 -0.099
0.009 0.006 0.006 0.006 0.006
28 6.800 1.859 -0.041 1.749 1.749 1.755 -0.097 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
29 6.805 1.859 -0.042 1.750 1.755 1.754 -0.101 -0.107 -0.097
0.006 0.008 0.006 0.008 0.007
30 6.790 1.857 -0.038 1.741 1.752 1.748 -0.097 -0.106 -0.099
0.006 0.007 0.005 0.007 0.006
31 6.799 1.860 -0.041 1.754 1.750 1.749 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.007
32 6.795 1.858 -0.040 1.753 1.759 1.736 -0.100 -0.106 -0.096
0.007 0.007 0.005 0.007 0.006
33 6.797 1.860 -0.041 1.749 1.759 1.740 -0.097 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.747 1.857 -0.037 1.760 1.683 1.737 -0.100 -0.079 -0.103
0.006 0.005 0.006 0.005 0.007
35 6.803 1.860 -0.042 1.752 1.760 1.749 -0.100 -0.109 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.807 1.866 -0.046 1.733 1.833 1.714 -0.104 -0.120 -0.101
0.007 0.006 0.006 0.006 0.008
49 6.835 1.856 -0.045 1.777 1.758 1.772 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.765 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.769 1.754 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.817 1.855 -0.042 1.759 1.763 1.761 -0.103 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.044 1.769 1.753 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.808 1.856 -0.041 1.760 1.750 1.758 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.146 0.350 0.228 1.965 1.979 1.967 1.979 1.958 0.010
0.007 0.009 0.007 0.009 0.229 0.226 0.224
14 11.134 0.310 0.255 1.961 1.970 1.962 1.971 1.955 0.010
0.009 0.011 0.010 0.010 0.228 0.239 0.234
15 11.168 0.430 0.222 1.968 1.982 1.968 1.990 1.961 0.011
0.007 0.004 0.002 0.009 0.232 0.179 0.202
16 11.127 0.323 0.245 1.956 1.980 1.965 1.974 1.964 0.010
0.007 0.010 0.009 0.010 0.214 0.229 0.231
17 11.141 0.337 0.236 1.966 1.976 1.968 1.978 1.960 0.010
0.008 0.010 0.007 0.009 0.225 0.228 0.221
18 11.110 0.294 0.261 1.951 1.976 1.964 1.973 1.961 0.010
0.009 0.011 0.009 0.010 0.221 0.232 0.228
19 11.135 0.327 0.245 1.950 1.974 1.961 1.974 1.958 0.011
0.009 0.011 0.009 0.011 0.231 0.232 0.231
20 11.134 0.310 0.252 1.971 1.973 1.972 1.977 1.954 0.008
0.008 0.010 0.007 0.009 0.226 0.234 0.221
21 11.143 0.329 0.245 1.948 1.974 1.967 1.974 1.964 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.225
22 11.110 0.046 0.425 1.976 1.977 1.982 1.973 1.978 0.006
0.006 0.004 0.005 0.006 0.248 0.240 0.239
23 11.141 0.325 0.245 1.954 1.972 1.967 1.972 1.964 0.010
0.009 0.011 0.009 0.010 0.232 0.236 0.227
24 11.162 0.430 0.220 1.966 1.987 1.968 1.984 1.966 0.010
0.004 0.003 0.005 0.011 0.211 0.173 0.224
37 11.199 0.309 0.271 1.976 1.980 1.970 1.976 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.239 0.242
38 11.176 0.358 0.224 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.224 0.229
39 11.200 0.348 0.242 1.975 1.980 1.973 1.977 1.977 0.005
0.005 0.007 0.005 0.005 0.226 0.231 0.243
40 11.186 0.363 0.223 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.236 0.226 0.231
41 11.189 0.359 0.226 1.975 1.977 1.974 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.236
42 11.175 0.357 0.224 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.231
43 11.186 0.368 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.234
44 11.183 0.365 0.218 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.229 0.230
45 11.188 0.375 0.216 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.234
46 11.203 0.395 0.208 1.978 1.979 1.974 1.978 1.974 0.006
0.006 0.008 0.006 0.006 0.236 0.224 0.226
47 11.192 0.375 0.215 1.973 1.979 1.974 1.979 1.976 0.006
0.006 0.008 0.006 0.006 0.226 0.229 0.235
48 11.201 0.355 0.239 1.978 1.977 1.972 1.980 1.975 0.006
0.006 0.007 0.005 0.005 0.240 0.231 0.227
61 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.160 0.322 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.226 0.232
63 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.177 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.169 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.228
70 11.173 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.176 0.339 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.171 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.130 0.500 0.032 0.171 0.293 0.160 0.124 0.054 0.139
0.155 0.119 0.086 0.135 0.162
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1531 MB
siesta: ==============================
Begin CG move = 88
==============================
outcoor: Atomic coordinates (fractional):
0.48795763 0.42054227 0.37817269 1 1 O
0.47852960 0.91920387 0.37414998 1 2 O
0.98631307 0.15042520 0.38203892 1 3 O
0.98927636 0.65707466 0.37834898 1 4 O
0.65666281 0.17162938 0.37550720 1 5 O
0.63529152 0.67934600 0.38266002 1 6 O
0.82841777 0.42732066 0.37507720 1 7 O
0.81735645 0.91044519 0.37584543 1 8 O
0.14724260 0.42904822 0.37928254 1 9 O
0.15348445 0.91039080 0.37705974 1 10 O
0.31942837 0.17355785 0.37607741 1 11 O
0.30398360 0.66414465 0.37840737 1 12 O
0.65244226 0.33824915 0.36702891 2 13 Zn
0.64797244 0.83716428 0.36577057 2 14 Zn
0.99233645 0.31202340 0.38382344 2 15 Zn
0.98595953 0.83382251 0.36695581 2 16 Zn
0.31709254 0.34095975 0.36716683 2 17 Zn
0.31831697 0.83086643 0.36679477 2 18 Zn
0.48595920 0.08828003 0.36582897 2 19 Zn
0.48502537 0.58550418 0.36766649 2 20 Zn
0.15741215 0.07761593 0.36755459 2 21 Zn
-0.04626594 0.49443614 0.34653908 2 22 Zn
0.81877052 0.07951610 0.36610111 2 23 Zn
0.79614836 0.59810368 0.38653100 2 24 Zn
0.64560402 0.33535192 0.32360746 1 25 O
0.65223497 0.83204975 0.32251494 1 26 O
0.98500357 0.34081830 0.32299734 1 27 O
0.98626606 0.83777866 0.32381766 1 28 O
0.31892879 0.33377006 0.32355591 1 29 O
0.31413203 0.83124223 0.32308945 1 30 O
0.48506437 0.08096250 0.32234106 1 31 O
0.48107233 0.58773131 0.32393464 1 32 O
0.14989468 0.08627847 0.32349327 1 33 O
0.13829902 0.57873734 0.32966866 1 34 O
0.81892956 0.08814554 0.32311446 1 35 O
0.82194027 0.58191997 0.32039228 1 36 O
0.80580718 0.41041992 0.30700461 2 37 Zn
0.81717932 0.92088730 0.30944369 2 38 Zn
0.15569823 0.41264469 0.30975256 2 39 Zn
0.15023843 0.92175912 0.30984202 2 40 Zn
0.48212163 0.42050000 0.30979327 2 41 Zn
0.48392373 0.91327889 0.30936091 2 42 Zn
0.64914224 0.16747593 0.30901015 2 43 Zn
0.64922330 0.66480121 0.30895950 2 44 Zn
0.31861533 0.16652813 0.30923937 2 45 Zn
0.30993779 0.66420555 0.30933221 2 46 Zn
0.98467034 0.17299154 0.30940054 2 47 Zn
0.98972172 0.67447398 0.30780407 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15554143 0.58604524 0.37209050 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 89
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.6065 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.3564 -117982.3633 -117982.4443 0.1940 -5.0952
Dipole moment in unit cell = -0.0000 0.0000 -5.4221 D
Electric field for dipole correction = 0.000000 -0.000000 0.001499 Ry/Bohr/e
siesta: 2 -117985.7708 -117981.7513 -117981.8280 1.1341 -4.8556
Dipole moment in unit cell = -0.0000 0.0000 -7.3278 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 3 -117982.3886 -117982.3522 -117982.4388 0.1372 -5.1084
Dipole moment in unit cell = -0.0000 0.0000 -7.4713 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: 4 -117982.3351 -117982.3592 -117982.4540 0.0744 -5.1109
Dipole moment in unit cell = -0.0000 0.0000 -7.4449 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 5 -117982.3399 -117982.3575 -117982.4446 0.0835 -5.1114
Dipole moment in unit cell = -0.0000 0.0000 -7.5162 D
Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e
siesta: 6 -117982.3195 -117982.3537 -117982.4425 0.0678 -5.1120
Dipole moment in unit cell = -0.0000 0.0000 -7.6662 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 7 -117982.3110 -117982.3296 -117982.4140 0.0409 -5.1075
Dipole moment in unit cell = -0.0000 0.0000 -7.6866 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 8 -117982.3179 -117982.3104 -117982.3871 0.0589 -5.1093
Dipole moment in unit cell = -0.0000 0.0000 -7.6354 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 9 -117982.3239 -117982.3019 -117982.3781 0.0815 -5.1104
Dipole moment in unit cell = -0.0000 0.0000 -7.6617 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 10 -117982.3113 -117982.2975 -117982.3782 0.0335 -5.1131
Dipole moment in unit cell = -0.0000 0.0000 -7.6139 D
Electric field for dipole correction = 0.000000 -0.000000 0.002105 Ry/Bohr/e
siesta: 11 -117982.3061 -117982.2952 -117982.3738 0.0179 -5.1152
Dipole moment in unit cell = -0.0000 0.0000 -7.6052 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 12 -117982.3033 -117982.2923 -117982.3740 0.0110 -5.1134
Dipole moment in unit cell = -0.0000 0.0000 -7.6481 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 13 -117982.3027 -117982.2915 -117982.3743 0.0086 -5.1083
Dipole moment in unit cell = -0.0000 0.0000 -7.6586 D
Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e
siesta: 14 -117982.3027 -117982.2907 -117982.3722 0.0192 -5.1083
Dipole moment in unit cell = -0.0000 0.0000 -7.6224 D
Electric field for dipole correction = 0.000000 -0.000000 0.002107 Ry/Bohr/e
siesta: 15 -117982.3012 -117982.2907 -117982.3714 0.0149 -5.1124
Dipole moment in unit cell = -0.0000 0.0000 -7.6176 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 16 -117982.3006 -117982.2910 -117982.3721 0.0204 -5.1144
Dipole moment in unit cell = -0.0000 0.0000 -7.6294 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 17 -117982.3003 -117982.2916 -117982.3725 0.0063 -5.1136
Dipole moment in unit cell = -0.0000 0.0000 -7.6252 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 18 -117982.3005 -117982.2924 -117982.3726 0.0158 -5.1142
Dipole moment in unit cell = -0.0000 0.0000 -7.6238 D
Electric field for dipole correction = 0.000000 -0.000000 0.002107 Ry/Bohr/e
siesta: 19 -117982.3002 -117982.2935 -117982.3736 0.0051 -5.1133
Dipole moment in unit cell = -0.0000 0.0000 -7.6251 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 20 -117982.3003 -117982.2926 -117982.3728 0.0062 -5.1133
Dipole moment in unit cell = -0.0000 0.0000 -7.6315 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 21 -117982.3002 -117982.2930 -117982.3731 0.0032 -5.1119
Dipole moment in unit cell = -0.0000 0.0000 -7.6318 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 22 -117982.2998 -117982.2944 -117982.3744 0.0036 -5.1103
Dipole moment in unit cell = -0.0000 0.0000 -7.6319 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 23 -117982.2997 -117982.2945 -117982.3747 0.0028 -5.1102
Dipole moment in unit cell = -0.0000 0.0000 -7.6292 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 24 -117982.2997 -117982.2954 -117982.3757 0.0027 -5.1105
Dipole moment in unit cell = -0.0000 0.0000 -7.6292 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 25 -117982.2996 -117982.2958 -117982.3762 0.0014 -5.1105
Dipole moment in unit cell = -0.0000 0.0000 -7.6298 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 26 -117982.2998 -117982.2970 -117982.3774 0.0021 -5.1107
Dipole moment in unit cell = -0.0000 0.0000 -7.6298 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 27 -117982.2998 -117982.2973 -117982.3775 0.0011 -5.1107
Dipole moment in unit cell = -0.0000 0.0000 -7.6282 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 28 -117982.2998 -117982.2977 -117982.3779 0.0008 -5.1110
Dipole moment in unit cell = -0.0000 0.0000 -7.6281 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 29 -117982.2998 -117982.2978 -117982.3781 0.0008 -5.1110
Dipole moment in unit cell = -0.0000 0.0000 -7.6302 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 30 -117982.2998 -117982.2984 -117982.3787 0.0005 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.6308 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 31 -117982.2998 -117982.2985 -117982.3787 0.0004 -5.1107
Dipole moment in unit cell = -0.0000 0.0000 -7.6310 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: E_KS(eV) = -117982.2987
siesta: Atomic forces (eV/Ang):
1 -0.201963 -0.093170 -0.073852
2 0.532866 0.399480 0.044142
3 0.064700 -0.690704 -0.114515
4 0.211871 -0.601218 -0.244655
5 -0.150386 -0.343865 0.020810
6 -0.573697 0.240691 -0.057625
7 0.285566 -0.190741 0.857823
8 -0.002787 0.407982 0.057627
9 -0.420796 0.280095 -0.161905
10 -0.225406 0.480559 0.063075
11 -0.246352 -0.250490 -0.077535
12 0.572265 -0.288347 -0.140108
13 -0.023701 0.068252 -0.032289
14 -0.034850 0.002095 -0.121760
15 -0.013745 1.286486 -0.061966
16 -0.066737 -0.476764 0.053651
17 0.350787 -0.119774 0.153044
18 -0.227978 -0.560430 -0.094311
19 -0.008611 0.032963 0.053551
20 -0.562231 0.449807 0.070972
21 0.050847 0.312556 0.113303
22 -0.567395 0.047847 0.102983
23 -0.023843 -0.140358 0.121007
24 1.286432 -0.606204 -0.131037
25 0.072150 -0.218305 0.021500
26 0.039451 -0.110638 0.129960
27 -0.497071 0.151411 0.071722
28 -0.261219 -0.352714 -0.155685
29 0.056810 -0.012997 0.186565
30 0.037670 -0.292552 -0.091142
31 -0.084801 0.130787 -0.033639
32 -0.183738 0.010089 -0.002207
33 -0.006863 0.330358 0.110277
34 0.288913 0.079028 0.052575
35 -0.003723 -0.034059 -0.100647
36 0.315057 -0.059216 -0.165836
37 0.121490 0.093706 0.414673
38 0.141222 -0.065965 0.135000
39 0.093056 0.049973 -0.575197
40 0.255881 -0.164781 -0.199244
41 0.133715 0.107262 -0.129420
42 -0.152848 -0.128090 0.133908
43 0.174285 0.217025 0.088689
44 0.349620 -0.109222 0.090292
45 -0.107055 0.005561 -0.010266
46 0.037549 -0.001341 0.176012
47 0.052338 -0.250594 0.011727
48 -0.404401 0.136017 0.054129
49 -0.012286 -0.038473 -0.815352
50 0.033930 0.007216 0.258748
51 0.055435 0.198266 0.533097
52 -0.021216 -0.010349 0.337588
53 0.006344 0.087022 0.385865
54 -0.016598 -0.038111 0.163236
55 0.035221 0.082610 0.493566
56 -0.017350 -0.048431 0.460234
57 -0.007436 0.119146 0.526023
58 0.219315 0.021861 0.295026
59 -0.020221 0.057253 0.526980
60 -0.222131 -0.151629 0.855575
61 -0.002469 0.042582 0.085722
62 -0.111431 0.074990 0.129990
63 -0.015740 0.028416 0.109978
64 0.070523 0.018921 0.035059
65 0.026539 0.032918 0.096210
66 0.049051 -0.028273 -0.152773
67 0.055201 -0.105078 -0.076034
68 -0.001338 0.080766 -0.022703
69 0.041459 -0.119516 -0.075168
70 0.016010 0.126027 -0.111326
71 -0.115841 -0.115044 -0.178898
72 -0.016017 -0.019781 -0.025410
73 0.005706 0.004956 -0.049650
74 0.025459 0.005102 0.017382
75 0.003905 0.003306 -0.054133
76 -0.009266 0.018001 -0.019197
77 -0.004579 0.002733 -0.058872
78 -0.011157 0.009213 -0.006193
79 -0.007411 0.017193 0.005796
80 -0.003712 -0.022568 0.019675
81 -0.000436 0.026619 0.028311
82 -0.003025 -0.021362 0.024215
83 0.007483 0.017070 0.012347
84 0.008042 -0.008122 0.003233
85 0.001260 0.020824 0.099410
86 0.005377 0.043883 0.062721
87 0.001366 0.032186 0.110643
88 0.003346 0.037719 0.079565
89 -0.004558 0.023583 0.106425
90 -0.011469 0.047228 0.099901
91 0.009237 -0.024061 -0.107953
92 0.001999 -0.005164 -0.104700
93 -0.005547 -0.029162 -0.118313
94 -0.008031 -0.010292 -0.106199
95 -0.004428 -0.024439 -0.106124
96 0.005595 -0.002492 -0.099057
97 -0.000703 0.023682 0.150695
98 -0.000921 0.020052 0.158527
99 -0.000475 0.026357 0.155462
100 -0.000497 0.020443 0.161690
101 0.001765 0.023807 0.151703
102 0.002936 0.017897 0.160332
103 0.003111 -0.014895 0.020205
104 0.003925 -0.020104 0.013870
105 -0.000581 -0.015447 0.013921
106 -0.001796 -0.020508 0.010893
107 -0.002300 -0.014139 0.016983
108 -0.001009 -0.019600 0.017695
109 -0.000093 -0.170479 -0.166611
110 -0.000566 -0.169642 -0.171290
111 0.001700 -0.168918 -0.167540
112 0.001305 -0.168750 -0.171922
113 -0.002625 -0.169193 -0.168427
114 -0.001565 -0.168416 -0.173397
115 0.000563 0.067162 -0.204413
116 -0.001563 0.072244 -0.204188
117 -0.002231 0.066183 -0.201632
118 -0.001502 0.070917 -0.203430
119 0.001420 0.064485 -0.203161
120 0.001262 0.071255 -0.202870
121 -0.000094 0.067852 -0.342692
122 -0.000008 0.066023 -0.339051
123 0.000557 0.068995 -0.336566
124 0.000474 0.066710 -0.335550
125 -0.000516 0.066998 -0.350166
126 -0.000271 0.064900 -0.350265
127 -0.000063 -0.029919 -0.205426
128 0.000120 -0.030672 -0.207582
129 0.000129 -0.030672 -0.210297
130 -0.000059 -0.031066 -0.209824
131 -0.000066 -0.028826 -0.197080
132 -0.000138 -0.028931 -0.196025
133 -0.312918 0.239792 -0.221516
----------------------------------------
Tot 0.193161 -0.491670 -0.420305
----------------------------------------
Max 1.286486
Res 0.211211 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.286486 constrained
Stress-tensor-Voigt (kbar): -18.30 -17.26 -8.27 -0.38 -0.52 -0.19
(Free)E + p*V (eV/cell) -117934.0384
Target enthalpy (eV/cell) -117982.3789
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.852 -0.028 1.625 1.897 1.672 -0.075 -0.139 -0.080
0.007 0.006 0.004 0.006 0.006
2 6.742 1.845 -0.026 1.647 1.886 1.648 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.760 1.851 -0.030 1.642 1.905 1.643 -0.066 -0.131 -0.083
0.007 0.006 0.004 0.005 0.007
4 6.741 1.796 -0.010 1.688 1.819 1.688 -0.083 -0.100 -0.082
0.007 0.005 0.003 0.003 0.005
5 6.734 1.852 -0.027 1.652 1.887 1.629 -0.075 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.773 1.849 -0.031 1.647 1.884 1.677 -0.080 -0.128 -0.075
0.007 0.005 0.004 0.006 0.007
7 6.784 1.870 -0.045 1.704 1.817 1.716 -0.100 -0.109 -0.100
0.007 0.006 0.005 0.005 0.008
8 6.750 1.851 -0.029 1.667 1.885 1.637 -0.083 -0.136 -0.072
0.007 0.006 0.004 0.006 0.006
9 6.752 1.791 -0.009 1.696 1.834 1.682 -0.082 -0.102 -0.082
0.003 0.004 0.003 0.005 0.008
10 6.748 1.847 -0.026 1.678 1.880 1.628 -0.080 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.734 1.850 -0.026 1.653 1.895 1.623 -0.075 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.782 1.793 -0.011 1.676 1.836 1.727 -0.076 -0.098 -0.090
0.007 0.005 0.004 0.005 0.004
25 6.805 1.860 -0.042 1.753 1.756 1.750 -0.101 -0.109 -0.096
0.006 0.008 0.006 0.008 0.006
26 6.800 1.861 -0.042 1.748 1.754 1.753 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.810 1.871 -0.049 1.714 1.828 1.737 -0.104 -0.121 -0.099
0.009 0.006 0.006 0.006 0.006
28 6.797 1.859 -0.040 1.748 1.747 1.753 -0.097 -0.106 -0.100
0.006 0.007 0.006 0.008 0.007
29 6.808 1.859 -0.042 1.749 1.762 1.753 -0.101 -0.109 -0.097
0.007 0.008 0.006 0.008 0.007
30 6.789 1.857 -0.038 1.738 1.754 1.747 -0.097 -0.106 -0.099
0.006 0.007 0.005 0.008 0.006
31 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099
0.006 0.008 0.005 0.008 0.007
32 6.795 1.858 -0.040 1.753 1.760 1.733 -0.100 -0.107 -0.096
0.007 0.007 0.005 0.007 0.006
33 6.797 1.860 -0.041 1.751 1.756 1.742 -0.097 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
34 6.755 1.844 -0.034 1.769 1.686 1.750 -0.102 -0.083 -0.106
0.006 0.005 0.007 0.005 0.007
35 6.802 1.860 -0.042 1.755 1.756 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.804 1.864 -0.045 1.729 1.837 1.711 -0.103 -0.120 -0.101
0.007 0.006 0.006 0.006 0.008
49 6.841 1.857 -0.046 1.782 1.758 1.776 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.769 1.752 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.816 1.855 -0.042 1.762 1.750 1.767 -0.103 -0.103 -0.104
0.007 0.007 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.767 1.753 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.755 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.822 1.855 -0.042 1.769 1.754 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.855 -0.041 1.757 1.758 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.817 1.855 -0.041 1.758 1.763 1.760 -0.103 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.769 1.750 1.769 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.808 1.856 -0.041 1.763 1.745 1.759 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.141 0.341 0.232 1.963 1.978 1.966 1.979 1.956 0.010
0.008 0.009 0.007 0.010 0.230 0.228 0.225
14 11.130 0.308 0.255 1.961 1.971 1.962 1.971 1.954 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.169 0.435 0.221 1.968 1.982 1.968 1.990 1.960 0.012
0.007 0.004 0.003 0.009 0.232 0.177 0.201
16 11.120 0.315 0.249 1.955 1.979 1.963 1.974 1.961 0.010
0.008 0.010 0.009 0.010 0.217 0.230 0.229
17 11.138 0.331 0.240 1.965 1.976 1.969 1.978 1.959 0.010
0.008 0.010 0.007 0.009 0.225 0.228 0.223
18 11.101 0.284 0.268 1.949 1.976 1.962 1.973 1.958 0.011
0.009 0.011 0.009 0.011 0.223 0.233 0.227
19 11.137 0.330 0.243 1.951 1.975 1.962 1.974 1.958 0.011
0.009 0.011 0.009 0.011 0.230 0.231 0.231
20 11.140 0.321 0.247 1.971 1.973 1.972 1.977 1.955 0.009
0.008 0.010 0.007 0.009 0.226 0.233 0.221
21 11.150 0.341 0.238 1.951 1.974 1.968 1.975 1.965 0.010
0.009 0.011 0.008 0.010 0.233 0.233 0.224
22 11.124 0.078 0.409 1.976 1.977 1.982 1.972 1.978 0.006
0.006 0.004 0.005 0.007 0.247 0.242 0.236
23 11.140 0.326 0.243 1.954 1.972 1.967 1.973 1.965 0.010
0.009 0.011 0.009 0.010 0.231 0.235 0.227
24 11.154 0.429 0.219 1.965 1.986 1.968 1.983 1.966 0.010
0.004 0.003 0.006 0.011 0.211 0.170 0.225
37 11.194 0.300 0.275 1.976 1.980 1.969 1.976 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.239 0.241
38 11.179 0.363 0.222 1.973 1.979 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.224 0.230
39 11.196 0.344 0.246 1.974 1.980 1.973 1.977 1.977 0.005
0.005 0.007 0.006 0.005 0.223 0.231 0.245
40 11.180 0.352 0.229 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.236 0.226 0.232
41 11.186 0.355 0.228 1.975 1.978 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.172 0.352 0.226 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.224 0.231
43 11.189 0.372 0.219 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.223 0.234
44 11.187 0.374 0.213 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.188 0.376 0.216 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.233
46 11.211 0.410 0.202 1.978 1.979 1.973 1.978 1.974 0.006
0.006 0.009 0.006 0.006 0.236 0.224 0.224
47 11.191 0.373 0.216 1.973 1.979 1.974 1.979 1.975 0.006
0.006 0.008 0.006 0.006 0.227 0.229 0.235
48 11.205 0.367 0.232 1.978 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.239 0.230 0.225
61 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.157 0.321 0.241 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
65 11.171 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.180 0.332 0.238 1.976 1.980 1.972 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.234 0.233
67 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
69 11.169 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.227
70 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.175 0.337 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.229
72 11.172 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.154 0.500 0.032 0.174 0.289 0.163 0.125 0.057 0.142
0.154 0.123 0.095 0.137 0.165
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1536 MB
siesta: ==============================
Begin CG move = 89
==============================
outcoor: Atomic coordinates (fractional):
0.48701859 0.42113784 0.37828935 1 1 O
0.47937597 0.91958433 0.37433969 1 2 O
0.98696012 0.14952027 0.38173645 1 3 O
0.98976989 0.65676889 0.37830242 1 4 O
0.65575910 0.17149466 0.37562976 1 5 O
0.63426984 0.67943555 0.38256139 1 6 O
0.83139255 0.42745912 0.37477198 1 7 O
0.81712452 0.91190140 0.37594921 1 8 O
0.14518850 0.43011117 0.37917148 1 9 O
0.15366284 0.91155638 0.37727150 1 10 O
0.31875054 0.17271373 0.37591199 1 11 O
0.30607880 0.66315425 0.37890391 1 12 O
0.65248139 0.33913180 0.36725125 2 13 Zn
0.64826511 0.83723239 0.36565043 2 14 Zn
0.99185345 0.31259042 0.38297455 2 15 Zn
0.98576968 0.83483943 0.36693269 2 16 Zn
0.31762507 0.34009193 0.36696641 2 17 Zn
0.31810308 0.82973891 0.36686864 2 18 Zn
0.48574215 0.08816432 0.36587021 2 19 Zn
0.48343871 0.58629045 0.36770741 2 20 Zn
0.15781930 0.07783391 0.36746507 2 21 Zn
-0.04424424 0.49660976 0.34652015 2 22 Zn
0.81843007 0.07982546 0.36606335 2 23 Zn
0.79737349 0.59784986 0.38550127 2 24 Zn
0.64553204 0.33546867 0.32384693 1 25 O
0.65258392 0.83179755 0.32245593 1 26 O
0.98402029 0.34154699 0.32330460 1 27 O
0.98518488 0.83689994 0.32373488 1 28 O
0.31935056 0.33345333 0.32358224 1 29 O
0.31502640 0.83016570 0.32321179 1 30 O
0.48558314 0.08152800 0.32230678 1 31 O
0.48194651 0.58836655 0.32400566 1 32 O
0.14980706 0.08626367 0.32336628 1 33 O
0.13928285 0.57957343 0.32844449 1 34 O
0.81872770 0.08812468 0.32293160 1 35 O
0.82104519 0.58261339 0.32094751 1 36 O
0.80628041 0.41072562 0.30746533 2 37 Zn
0.81734412 0.92111501 0.30948353 2 38 Zn
0.15641680 0.41308882 0.30947046 2 39 Zn
0.15090493 0.92096358 0.30976856 2 40 Zn
0.48272039 0.42079522 0.30970330 2 41 Zn
0.48387168 0.91323837 0.30940179 2 42 Zn
0.64967196 0.16892432 0.30912478 2 43 Zn
0.65003019 0.66483479 0.30887818 2 44 Zn
0.31864678 0.16551808 0.30914486 2 45 Zn
0.31115696 0.66357237 0.30943135 2 46 Zn
0.98483333 0.17269833 0.30940643 2 47 Zn
0.98755206 0.67544188 0.30768119 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15500099 0.58699152 0.37363783 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 90
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.9630 D
Electric field for dipole correction = 0.000000 -0.000000 0.001925 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.4610 -117982.2600 -117982.3402 0.0615 -5.1518
Dipole moment in unit cell = -0.0000 0.0000 -43.4508 D
Electric field for dipole correction = 0.000000 -0.000000 0.012010 Ry/Bohr/e
siesta: 2 -118279.9825 -117976.1362 -117976.2264 5.7000 -2.4945
Dipole moment in unit cell = -0.0000 0.0000 -7.3304 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 3 -117982.3944 -117982.2448 -117982.3211 0.0479 -5.1291
Dipole moment in unit cell = -0.0000 0.0000 -7.4636 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 4 -117982.3867 -117982.2390 -117982.3270 0.0394 -5.1190
Dipole moment in unit cell = -0.0000 0.0000 -7.6506 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 5 -117982.3814 -117982.2312 -117982.3154 0.0291 -5.1047
Dipole moment in unit cell = -0.0000 0.0000 -7.6439 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 6 -117982.3780 -117982.2328 -117982.3118 0.0281 -5.1074
Dipole moment in unit cell = -0.0000 0.0000 -7.5210 D
Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e
siesta: 7 -117982.3705 -117982.2427 -117982.3220 0.0250 -5.1227
Dipole moment in unit cell = -0.0000 0.0000 -7.6899 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 8 -117982.3697 -117982.2427 -117982.3259 0.0836 -5.1121
Dipole moment in unit cell = -0.0000 0.0000 -7.7640 D
Electric field for dipole correction = 0.000000 -0.000000 0.002146 Ry/Bohr/e
siesta: 9 -117982.3677 -117982.2419 -117982.3226 0.0255 -5.1040
Dipole moment in unit cell = -0.0000 0.0000 -7.7564 D
Electric field for dipole correction = 0.000000 -0.000000 0.002144 Ry/Bohr/e
siesta: 10 -117982.3672 -117982.2435 -117982.3232 0.0231 -5.1049
Dipole moment in unit cell = -0.0000 0.0000 -7.7074 D
Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e
siesta: 11 -117982.3678 -117982.2534 -117982.3331 0.0208 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.6427 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 12 -117982.3659 -117982.2619 -117982.3415 0.0191 -5.1176
Dipole moment in unit cell = -0.0000 0.0000 -7.6075 D
Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e
siesta: 13 -117982.3650 -117982.2702 -117982.3508 0.0201 -5.1204
Dipole moment in unit cell = -0.0000 0.0000 -7.5903 D
Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e
siesta: 14 -117982.3641 -117982.2800 -117982.3610 0.0131 -5.1196
Dipole moment in unit cell = -0.0000 0.0000 -7.6009 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: 15 -117982.3633 -117982.2857 -117982.3665 0.0057 -5.1166
Dipole moment in unit cell = -0.0000 0.0000 -7.6035 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 16 -117982.3625 -117982.2951 -117982.3760 0.0049 -5.1147
Dipole moment in unit cell = -0.0000 0.0000 -7.6331 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 17 -117982.3619 -117982.3085 -117982.3897 0.0037 -5.1091
Dipole moment in unit cell = -0.0000 0.0000 -7.6341 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 18 -117982.3619 -117982.3077 -117982.3887 0.0033 -5.1090
Dipole moment in unit cell = -0.0000 0.0000 -7.6307 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 19 -117982.3616 -117982.3189 -117982.3998 0.0025 -5.1103
Dipole moment in unit cell = -0.0000 0.0000 -7.6385 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 20 -117982.3617 -117982.3268 -117982.4079 0.0042 -5.1104
Dipole moment in unit cell = -0.0000 0.0000 -7.6251 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 21 -117982.3616 -117982.3345 -117982.4153 0.0038 -5.1139
Dipole moment in unit cell = -0.0000 0.0000 -7.6341 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 22 -117982.3616 -117982.3358 -117982.4168 0.0009 -5.1129
Dipole moment in unit cell = -0.0000 0.0000 -7.6352 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 23 -117982.3616 -117982.3371 -117982.4179 0.0007 -5.1129
Dipole moment in unit cell = -0.0000 0.0000 -7.6361 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 24 -117982.3616 -117982.3390 -117982.4198 0.0007 -5.1128
Dipole moment in unit cell = -0.0000 0.0000 -7.6371 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 25 -117982.3617 -117982.3405 -117982.4213 0.0007 -5.1128
Dipole moment in unit cell = -0.0000 0.0000 -7.6408 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 26 -117982.3617 -117982.3461 -117982.4268 0.0009 -5.1126
Dipole moment in unit cell = -0.0000 0.0000 -7.6405 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 27 -117982.3617 -117982.3463 -117982.4270 0.0008 -5.1127
Dipole moment in unit cell = -0.0000 0.0000 -7.6389 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 28 -117982.3617 -117982.3523 -117982.4331 0.0003 -5.1127
Dipole moment in unit cell = -0.0000 0.0000 -7.6390 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: E_KS(eV) = -117982.3530
siesta: Atomic forces (eV/Ang):
1 -0.135646 -0.141461 -0.100323
2 0.319876 0.242403 -0.029957
3 -0.018149 -0.302981 -0.041420
4 0.185579 -0.327192 -0.180515
5 -0.066064 -0.196074 -0.009992
6 -0.205577 0.104282 -0.005324
7 -0.112554 -0.245437 0.827966
8 0.009747 0.190322 0.030353
9 -0.155339 0.115546 -0.181967
10 -0.173847 0.193809 0.020526
11 -0.144120 -0.089010 -0.014804
12 0.169653 -0.182195 -0.095859
13 -0.016133 -0.085975 -0.037138
14 -0.002687 -0.004823 -0.051158
15 -0.025136 0.826728 -0.259078
16 -0.017987 -0.279297 0.048427
17 0.190061 -0.049122 0.189946
18 -0.122020 -0.247150 -0.024052
19 0.012479 0.031956 0.012050
20 -0.203573 0.266090 0.001359
21 0.016375 0.217414 0.084364
22 -0.353291 -0.186111 -0.044397
23 -0.036170 -0.070684 0.092991
24 0.640787 -0.359986 0.041090
25 0.061139 -0.139910 -0.006510
26 0.009413 -0.052368 0.134211
27 -0.216673 0.045785 0.003653
28 -0.101716 -0.106792 -0.060839
29 0.025336 -0.017887 0.114980
30 -0.029981 -0.119956 -0.059273
31 -0.080173 0.046033 -0.027717
32 -0.139998 -0.114570 -0.010191
33 0.005579 0.212381 0.101181
34 0.184222 0.064364 0.319419
35 0.011151 0.003734 -0.035322
36 0.280531 -0.070401 -0.130031
37 0.076600 0.106193 0.023331
38 0.087218 -0.104739 0.064961
39 0.029913 -0.037924 -0.344281
40 0.140606 -0.090751 -0.107279
41 0.062113 0.077300 -0.056008
42 -0.107407 -0.092200 0.126980
43 0.104480 0.208550 0.018673
44 0.224993 -0.093147 0.111490
45 -0.104343 0.025969 0.041661
46 -0.075318 -0.011481 0.051188
47 0.024144 -0.111496 0.015682
48 -0.403205 0.040167 0.024270
49 -0.036421 -0.033344 -0.536497
50 0.036899 0.001314 0.254483
51 0.058999 0.162665 0.427353
52 -0.015307 -0.012459 0.338238
53 0.006197 0.086782 0.382881
54 -0.023871 -0.035985 0.182523
55 0.029619 0.096641 0.506352
56 -0.005634 -0.053678 0.452697
57 0.000376 0.121849 0.527034
58 0.170446 0.027224 0.214265
59 -0.021410 0.053900 0.507300
60 -0.190109 -0.144895 0.815892
61 -0.010868 0.042333 0.097738
62 -0.099366 0.058605 0.113185
63 0.000490 0.028806 0.116350
64 0.047561 0.040390 0.031242
65 0.018992 0.037695 0.094204
66 0.058099 -0.007272 -0.111767
67 0.047519 -0.106501 -0.081376
68 0.006835 0.050889 -0.022156
69 0.024871 -0.113554 -0.065832
70 0.005764 0.118705 -0.115469
71 -0.088287 -0.116879 -0.172405
72 -0.012376 -0.009297 -0.021328
73 0.006163 0.004840 -0.052822
74 0.023146 0.006079 0.010088
75 0.002737 0.003610 -0.054726
76 -0.005868 0.014899 -0.022091
77 -0.003676 0.002460 -0.056725
78 -0.012532 0.007246 -0.010085
79 -0.005385 0.016377 0.008992
80 -0.004372 -0.018768 0.014575
81 0.001117 0.025561 0.023990
82 -0.001072 -0.019259 0.021377
83 0.004408 0.017578 0.008970
84 0.007041 -0.008819 0.003452
85 -0.000039 0.022249 0.100107
86 0.004487 0.042984 0.065604
87 0.001577 0.031492 0.109237
88 0.002873 0.038085 0.085203
89 -0.003603 0.024385 0.108376
90 -0.010234 0.045265 0.099531
91 0.006862 -0.022626 -0.107415
92 0.002437 -0.007051 -0.105025
93 -0.005390 -0.027851 -0.115189
94 -0.006917 -0.010241 -0.104866
95 -0.002309 -0.023371 -0.107134
96 0.003975 -0.003521 -0.098635
97 -0.000800 0.023915 0.151482
98 -0.000831 0.019853 0.158273
99 -0.000251 0.026208 0.155416
100 -0.000364 0.020550 0.160955
101 0.001506 0.023734 0.151755
102 0.002605 0.018264 0.159792
103 0.003085 -0.015024 0.019475
104 0.003716 -0.019912 0.013823
105 -0.000975 -0.015596 0.013905
106 -0.001656 -0.020105 0.010828
107 -0.001889 -0.014335 0.017023
108 -0.001026 -0.019067 0.017246
109 0.000144 -0.170705 -0.167026
110 -0.000405 -0.169432 -0.171292
111 0.001452 -0.169295 -0.168007
112 0.001137 -0.168508 -0.171847
113 -0.002560 -0.169330 -0.168645
114 -0.001503 -0.168475 -0.173105
115 0.000287 0.067185 -0.204546
116 -0.001502 0.072013 -0.204331
117 -0.001968 0.066276 -0.201851
118 -0.001443 0.070664 -0.203790
119 0.001462 0.064586 -0.203778
120 0.001177 0.071164 -0.203036
121 -0.000166 0.067886 -0.342025
122 -0.000069 0.066128 -0.338542
123 0.000549 0.069002 -0.335975
124 0.000456 0.066841 -0.335063
125 -0.000442 0.067055 -0.349535
126 -0.000207 0.064967 -0.349738
127 -0.000064 -0.030003 -0.205819
128 0.000101 -0.030719 -0.208005
129 0.000122 -0.030771 -0.210704
130 -0.000055 -0.031120 -0.210249
131 -0.000062 -0.028903 -0.197479
132 -0.000124 -0.028992 -0.196444
133 -0.030571 0.153822 -0.533567
----------------------------------------
Tot -0.191798 -0.656729 -0.677412
----------------------------------------
Max 0.827966
Res 0.155745 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.827966 constrained
Stress-tensor-Voigt (kbar): -18.23 -17.36 -8.17 -0.24 -0.49 -0.17
(Free)E + p*V (eV/cell) -117934.1703
Target enthalpy (eV/cell) -117982.4338
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.750 1.852 -0.028 1.626 1.893 1.672 -0.075 -0.139 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.646 1.880 1.649 -0.077 -0.133 -0.076
0.006 0.006 0.004 0.006 0.007
3 6.758 1.852 -0.030 1.643 1.908 1.637 -0.067 -0.132 -0.082
0.007 0.006 0.004 0.005 0.007
4 6.754 1.797 -0.012 1.701 1.820 1.693 -0.086 -0.100 -0.084
0.007 0.005 0.003 0.004 0.005
5 6.732 1.852 -0.027 1.652 1.886 1.628 -0.075 -0.135 -0.077
0.006 0.006 0.003 0.006 0.006
6 6.768 1.850 -0.031 1.645 1.888 1.671 -0.080 -0.129 -0.075
0.007 0.005 0.004 0.006 0.007
7 6.791 1.870 -0.047 1.703 1.826 1.721 -0.100 -0.111 -0.102
0.007 0.006 0.005 0.005 0.009
8 6.750 1.851 -0.029 1.667 1.886 1.636 -0.082 -0.136 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.757 1.790 -0.009 1.698 1.833 1.690 -0.084 -0.101 -0.083
0.003 0.004 0.003 0.005 0.009
10 6.747 1.848 -0.026 1.678 1.881 1.627 -0.079 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.738 1.850 -0.027 1.654 1.898 1.623 -0.076 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.788 1.795 -0.012 1.684 1.834 1.726 -0.078 -0.098 -0.090
0.008 0.005 0.004 0.005 0.005
25 6.806 1.860 -0.043 1.752 1.756 1.752 -0.101 -0.109 -0.097
0.006 0.008 0.006 0.008 0.006
26 6.800 1.861 -0.042 1.748 1.754 1.753 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.807 1.873 -0.049 1.714 1.824 1.736 -0.104 -0.120 -0.099
0.009 0.006 0.006 0.006 0.006
28 6.799 1.859 -0.041 1.749 1.748 1.754 -0.097 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
29 6.806 1.859 -0.042 1.750 1.757 1.754 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.007
30 6.790 1.857 -0.038 1.740 1.753 1.748 -0.097 -0.106 -0.099
0.006 0.007 0.005 0.007 0.006
31 6.799 1.860 -0.041 1.754 1.751 1.749 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.007
32 6.795 1.858 -0.040 1.753 1.759 1.735 -0.100 -0.106 -0.096
0.007 0.007 0.005 0.007 0.006
33 6.797 1.860 -0.041 1.750 1.758 1.741 -0.097 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
34 6.748 1.854 -0.036 1.762 1.682 1.740 -0.100 -0.079 -0.104
0.006 0.005 0.006 0.005 0.007
35 6.803 1.860 -0.042 1.753 1.759 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.806 1.865 -0.046 1.732 1.834 1.713 -0.104 -0.120 -0.101
0.007 0.006 0.006 0.006 0.008
49 6.837 1.856 -0.046 1.778 1.758 1.773 -0.109 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.821 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.042 1.764 1.751 1.768 -0.104 -0.103 -0.104
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.765 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.821 1.855 -0.042 1.769 1.754 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.757 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.817 1.855 -0.041 1.759 1.763 1.760 -0.103 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.044 1.769 1.752 1.770 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.808 1.856 -0.041 1.761 1.748 1.758 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.770 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.145 0.348 0.229 1.964 1.978 1.967 1.979 1.957 0.010
0.007 0.009 0.007 0.009 0.229 0.226 0.224
14 11.133 0.309 0.255 1.961 1.970 1.962 1.971 1.954 0.010
0.009 0.011 0.010 0.010 0.228 0.239 0.234
15 11.169 0.432 0.222 1.968 1.982 1.968 1.990 1.961 0.012
0.007 0.004 0.002 0.009 0.232 0.179 0.201
16 11.125 0.321 0.246 1.956 1.980 1.964 1.974 1.963 0.010
0.007 0.010 0.009 0.010 0.215 0.229 0.231
17 11.140 0.336 0.237 1.966 1.976 1.968 1.978 1.960 0.010
0.008 0.010 0.007 0.009 0.225 0.228 0.222
18 11.108 0.292 0.263 1.951 1.976 1.963 1.973 1.960 0.010
0.009 0.011 0.009 0.010 0.221 0.233 0.227
19 11.135 0.328 0.244 1.950 1.974 1.961 1.974 1.958 0.011
0.009 0.011 0.009 0.011 0.231 0.232 0.231
20 11.135 0.313 0.251 1.971 1.973 1.972 1.977 1.955 0.008
0.008 0.010 0.007 0.009 0.226 0.234 0.221
21 11.145 0.332 0.243 1.949 1.974 1.967 1.974 1.965 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.225
22 11.113 0.054 0.421 1.976 1.977 1.982 1.973 1.978 0.006
0.006 0.004 0.005 0.007 0.247 0.240 0.238
23 11.141 0.325 0.245 1.954 1.972 1.967 1.972 1.964 0.010
0.009 0.011 0.009 0.010 0.231 0.236 0.227
24 11.160 0.430 0.220 1.966 1.986 1.968 1.984 1.966 0.010
0.004 0.003 0.005 0.011 0.211 0.172 0.225
37 11.198 0.307 0.272 1.976 1.980 1.970 1.976 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.239 0.242
38 11.177 0.359 0.224 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.224 0.229
39 11.199 0.347 0.243 1.974 1.980 1.973 1.977 1.977 0.005
0.005 0.007 0.005 0.005 0.226 0.231 0.244
40 11.184 0.361 0.224 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.236 0.226 0.231
41 11.188 0.358 0.226 1.975 1.977 1.974 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.236
42 11.174 0.356 0.225 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.231
43 11.187 0.369 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.234
44 11.184 0.368 0.217 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.229 0.230
45 11.188 0.375 0.216 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.234
46 11.205 0.399 0.206 1.978 1.979 1.974 1.978 1.974 0.006
0.006 0.009 0.006 0.006 0.236 0.224 0.225
47 11.191 0.375 0.215 1.973 1.979 1.974 1.979 1.976 0.006
0.006 0.008 0.006 0.006 0.226 0.229 0.235
48 11.202 0.358 0.237 1.978 1.977 1.972 1.980 1.975 0.006
0.006 0.007 0.005 0.005 0.240 0.231 0.226
61 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.159 0.322 0.240 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.226 0.232
63 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.178 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.169 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.228
70 11.173 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.176 0.339 0.234 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.171 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.137 0.501 0.032 0.172 0.292 0.161 0.124 0.055 0.140
0.155 0.120 0.088 0.135 0.163
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 30. Mean atomic displacement = 0.0317
* Maximum dynamic memory allocated = 1541 MB
siesta: ==============================
Begin CG move = 90
==============================
outcoor: Atomic coordinates (fractional):
0.48719798 0.41990647 0.37806820 1 1 O
0.48027333 0.92034215 0.37412418 1 2 O
0.98623835 0.14898749 0.38198357 1 3 O
0.99028808 0.65554546 0.37815203 1 4 O
0.65627728 0.17071468 0.37550066 1 5 O
0.63415422 0.67983311 0.38265083 1 6 O
0.82791821 0.42618637 0.37596246 1 7 O
0.81740060 0.91137923 0.37588189 1 8 O
0.14633856 0.42962152 0.37908178 1 9 O
0.15255900 0.91133090 0.37708933 1 10 O
0.31863240 0.17311533 0.37605563 1 11 O
0.30496578 0.66326456 0.37832094 1 12 O
0.65235717 0.33788087 0.36699647 2 13 Zn
0.64796824 0.83714426 0.36571103 2 14 Zn
0.99218492 0.31588013 0.38351354 2 15 Zn
0.98585652 0.83256167 0.36700740 2 16 Zn
0.31812965 0.34070154 0.36736538 2 17 Zn
0.31765560 0.82968009 0.36677132 2 18 Zn
0.48601851 0.08842431 0.36584345 2 19 Zn
0.48387913 0.58676653 0.36766938 2 20 Zn
0.15751409 0.07863257 0.36764276 2 21 Zn
-0.04808884 0.49364809 0.34649038 2 22 Zn
0.81856482 0.07919882 0.36620042 2 23 Zn
0.79962508 0.59642408 0.38653959 2 24 Zn
0.64592917 0.33470665 0.32360876 1 25 O
0.65229757 0.83179792 0.32265811 1 26 O
0.98380815 0.34105618 0.32301200 1 27 O
0.98568329 0.83725241 0.32374894 1 28 O
0.31907926 0.33367601 0.32368124 1 29 O
0.31400251 0.83064800 0.32302958 1 30 O
0.48465278 0.08119585 0.32230988 1 31 O
0.48035252 0.58722170 0.32392608 1 32 O
0.14992153 0.08726365 0.32359833 1 33 O
0.13932056 0.57906519 0.32997164 1 34 O
0.81898229 0.08816214 0.32306987 1 35 O
0.82341248 0.58161739 0.32027092 1 36 O
0.80623417 0.41092343 0.30704590 2 37 Zn
0.81765247 0.92040912 0.30951537 2 38 Zn
0.15588357 0.41248416 0.30937021 2 39 Zn
0.15101517 0.92131021 0.30972338 2 40 Zn
0.48247536 0.42086905 0.30972953 2 41 Zn
0.48334631 0.91284956 0.30949973 2 42 Zn
0.64972061 0.16849430 0.30903435 2 43 Zn
0.65045717 0.66437006 0.30907730 2 44 Zn
0.31805724 0.16661347 0.30928116 2 45 Zn
0.30957662 0.66413021 0.30939105 2 46 Zn
0.98480541 0.17246386 0.30941771 2 47 Zn
0.98748532 0.67469412 0.30782605 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15535877 0.58679212 0.37156706 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 91
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -8.0701 D
Electric field for dipole correction = 0.000000 -0.000000 0.002231 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.5878 -117982.5912 -117982.6720 0.0774 -5.0603
Dipole moment in unit cell = 0.0000 -0.0000 0.4085 D
Electric field for dipole correction = -0.000000 0.000000 -0.000113 Ry/Bohr/e
siesta: 2 -117990.6184 -117982.0408 -117982.1189 0.2283 -4.2464
Dipole moment in unit cell = -0.0000 0.0000 -7.4193 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 3 -117982.5659 -117982.5918 -117982.6199 0.0582 -5.1325
Dipole moment in unit cell = -0.0000 0.0000 -7.6291 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 4 -117982.5550 -117982.5917 -117982.6794 0.0408 -5.1165
Dipole moment in unit cell = -0.0000 0.0000 -7.3594 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: 5 -117982.5710 -117982.5898 -117982.6717 0.0611 -5.1358
Dipole moment in unit cell = -0.0000 0.0000 -7.5819 D
Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e
siesta: 6 -117982.5446 -117982.5793 -117982.6684 0.0384 -5.1181
Dipole moment in unit cell = -0.0000 0.0000 -7.4774 D
Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e
siesta: 7 -117982.5508 -117982.5735 -117982.6574 0.0478 -5.1247
Dipole moment in unit cell = -0.0000 0.0000 -7.5266 D
Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e
siesta: 8 -117982.5507 -117982.5468 -117982.6328 0.0361 -5.1166
Dipole moment in unit cell = -0.0000 0.0000 -7.7322 D
Electric field for dipole correction = 0.000000 -0.000000 0.002137 Ry/Bohr/e
siesta: 9 -117982.5431 -117982.5345 -117982.6168 0.0340 -5.0970
Dipole moment in unit cell = -0.0000 0.0000 -7.6781 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 10 -117982.5412 -117982.5292 -117982.6068 0.0254 -5.1042
Dipole moment in unit cell = -0.0000 0.0000 -7.6366 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 11 -117982.5388 -117982.5202 -117982.5982 0.0234 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.6318 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 12 -117982.5373 -117982.5177 -117982.5965 0.0137 -5.1109
Dipole moment in unit cell = -0.0000 0.0000 -7.6220 D
Electric field for dipole correction = 0.000000 -0.000000 0.002107 Ry/Bohr/e
siesta: 13 -117982.5355 -117982.5163 -117982.5959 0.0105 -5.1113
Dipole moment in unit cell = -0.0000 0.0000 -7.6191 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 14 -117982.5341 -117982.5168 -117982.5976 0.0112 -5.1113
Dipole moment in unit cell = -0.0000 0.0000 -7.6603 D
Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e
siesta: 15 -117982.5336 -117982.5174 -117982.5986 0.0061 -5.1058
Dipole moment in unit cell = -0.0000 0.0000 -7.6527 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 16 -117982.5334 -117982.5178 -117982.5981 0.0046 -5.1074
Dipole moment in unit cell = -0.0000 0.0000 -7.6781 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 17 -117982.5331 -117982.5201 -117982.6006 0.0084 -5.1067
Dipole moment in unit cell = -0.0000 0.0000 -7.6775 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 18 -117982.5333 -117982.5202 -117982.6002 0.0065 -5.1070
Dipole moment in unit cell = -0.0000 0.0000 -7.6559 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 19 -117982.5330 -117982.5228 -117982.6025 0.0043 -5.1104
Dipole moment in unit cell = -0.0000 0.0000 -7.6569 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 20 -117982.5331 -117982.5234 -117982.6035 0.0051 -5.1104
Dipole moment in unit cell = -0.0000 0.0000 -7.6490 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 21 -117982.5329 -117982.5237 -117982.6038 0.0027 -5.1114
Dipole moment in unit cell = -0.0000 0.0000 -7.6485 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 22 -117982.5328 -117982.5239 -117982.6042 0.0020 -5.1115
Dipole moment in unit cell = -0.0000 0.0000 -7.6499 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 23 -117982.5328 -117982.5245 -117982.6048 0.0020 -5.1112
Dipole moment in unit cell = -0.0000 0.0000 -7.6540 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 24 -117982.5329 -117982.5256 -117982.6061 0.0015 -5.1105
Dipole moment in unit cell = -0.0000 0.0000 -7.6549 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 25 -117982.5326 -117982.5286 -117982.6090 0.0015 -5.1105
Dipole moment in unit cell = -0.0000 0.0000 -7.6539 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 26 -117982.5327 -117982.5291 -117982.6095 0.0012 -5.1105
Dipole moment in unit cell = -0.0000 0.0000 -7.6488 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 27 -117982.5326 -117982.5298 -117982.6103 0.0008 -5.1110
Dipole moment in unit cell = -0.0000 0.0000 -7.6487 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 28 -117982.5325 -117982.5299 -117982.6105 0.0007 -5.1110
Dipole moment in unit cell = -0.0000 0.0000 -7.6511 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 29 -117982.5326 -117982.5306 -117982.6112 0.0007 -5.1106
Dipole moment in unit cell = -0.0000 0.0000 -7.6512 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 30 -117982.5325 -117982.5306 -117982.6112 0.0006 -5.1106
Dipole moment in unit cell = -0.0000 0.0000 -7.6503 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 31 -117982.5326 -117982.5316 -117982.6122 0.0003 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.6498 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: E_KS(eV) = -117982.5317
siesta: Atomic forces (eV/Ang):
1 -0.017783 0.157803 -0.065195
2 0.057509 0.078686 0.007998
3 0.055298 0.388882 -0.020995
4 0.073708 -0.383170 -0.170291
5 -0.113392 -0.159106 0.027652
6 0.245201 -0.214942 0.039047
7 0.262644 -0.129579 0.555355
8 0.047278 0.134202 0.031592
9 -0.208819 0.347228 -0.215403
10 -0.055821 0.282944 -0.005551
11 -0.075734 -0.152839 -0.033111
12 0.330740 -0.203063 -0.063368
13 -0.087322 0.058798 0.019793
14 0.093451 -0.006353 -0.053943
15 -0.000218 0.271979 -0.015531
16 -0.113864 -0.434900 0.059326
17 0.028014 -0.147973 0.054568
18 0.036046 -0.095873 0.006069
19 -0.093068 0.053407 -0.004629
20 -0.284775 0.093950 0.082050
21 -0.056082 0.033254 0.045662
22 -0.254911 0.078595 0.216147
23 0.026162 0.001108 0.063319
24 0.078465 0.174381 -0.066255
25 0.096566 -0.015689 0.049377
26 0.031998 -0.136734 0.046217
27 -0.263506 0.173326 0.057801
28 -0.113558 -0.274735 -0.099503
29 0.007446 0.061215 0.108413
30 0.022571 -0.239404 -0.018458
31 -0.003405 0.115158 -0.058313
32 -0.032736 0.115512 -0.026827
33 -0.025035 0.069356 0.038022
34 0.137090 0.048172 -0.139716
35 -0.029950 -0.074090 -0.085988
36 0.129558 -0.052127 -0.066460
37 -0.040662 -0.094741 0.245664
38 0.022468 0.078387 0.082128
39 0.072715 0.040525 -0.200252
40 0.070951 0.015882 -0.075391
41 0.087247 -0.047261 -0.075349
42 -0.023019 -0.021976 0.054058
43 0.069157 0.108780 0.071231
44 0.077453 -0.090120 0.075251
45 0.012280 0.045723 -0.036955
46 0.033325 -0.063363 0.102386
47 0.016448 -0.171054 0.010210
48 -0.270402 0.151227 0.002570
49 -0.013208 -0.028929 -0.790078
50 0.038431 -0.002754 0.275941
51 0.046421 0.202693 0.469517
52 -0.022277 -0.007160 0.324146
53 0.004329 0.085123 0.372896
54 -0.021257 -0.046759 0.206801
55 0.037947 0.093914 0.486463
56 0.002401 -0.064204 0.514220
57 0.001696 0.131787 0.531870
58 0.214449 0.006855 0.304371
59 -0.033594 0.068500 0.523682
60 -0.231593 -0.161735 0.857040
61 -0.013233 0.037743 0.094048
62 -0.114906 0.074437 0.100448
63 -0.009653 0.023391 0.126460
64 0.065558 0.029617 0.037645
65 0.030702 0.038712 0.089057
66 0.055047 0.007931 -0.160806
67 0.082770 -0.128071 -0.092018
68 0.015236 0.076407 -0.026327
69 0.014253 -0.139095 -0.094338
70 0.007683 0.131503 -0.116282
71 -0.114462 -0.127019 -0.183933
72 -0.021880 -0.006668 -0.017874
73 0.007523 0.005515 -0.050134
74 0.026763 0.003661 0.018428
75 0.003092 0.004265 -0.056489
76 -0.009254 0.016540 -0.017390
77 -0.005567 0.002556 -0.057092
78 -0.012730 0.003728 0.002406
79 -0.011366 0.020807 0.014594
80 -0.006256 -0.023100 0.018889
81 0.003299 0.029221 0.038081
82 -0.000840 -0.022709 0.026558
83 0.007834 0.019207 0.013079
84 0.008485 -0.010030 0.002227
85 0.000495 0.017502 0.097972
86 0.002992 0.045532 0.060726
87 0.002760 0.028702 0.110299
88 0.005697 0.040356 0.079563
89 -0.005268 0.022490 0.107392
90 -0.011402 0.048519 0.098954
91 0.009447 -0.023823 -0.114595
92 0.002910 -0.005489 -0.105908
93 -0.008420 -0.027737 -0.120098
94 -0.009096 -0.010141 -0.105752
95 -0.001832 -0.023312 -0.107990
96 0.005722 -0.002063 -0.097801
97 -0.001067 0.024646 0.151302
98 -0.001455 0.019353 0.159163
99 -0.000283 0.027297 0.156286
100 -0.000019 0.019970 0.162384
101 0.001897 0.024252 0.151481
102 0.002954 0.017498 0.160137
103 0.003639 -0.015227 0.020930
104 0.004212 -0.020121 0.013773
105 -0.001045 -0.015764 0.014691
106 -0.001923 -0.020537 0.010423
107 -0.002354 -0.014319 0.018688
108 -0.001175 -0.019447 0.017542
109 0.000206 -0.170928 -0.166550
110 -0.000249 -0.169158 -0.171389
111 0.001792 -0.169357 -0.167714
112 0.001322 -0.168040 -0.172515
113 -0.002991 -0.169542 -0.168497
114 -0.001883 -0.167997 -0.173461
115 0.000212 0.066851 -0.204988
116 -0.001655 0.072450 -0.204329
117 -0.002233 0.065808 -0.201619
118 -0.001611 0.071006 -0.203276
119 0.001791 0.064107 -0.203671
120 0.001474 0.071547 -0.202862
121 -0.000168 0.067953 -0.342684
122 -0.000101 0.065901 -0.339056
123 0.000657 0.069065 -0.336533
124 0.000586 0.066641 -0.335565
125 -0.000542 0.067117 -0.350036
126 -0.000283 0.064772 -0.350208
127 -0.000063 -0.029937 -0.205488
128 0.000095 -0.030679 -0.207656
129 0.000130 -0.030691 -0.210368
130 -0.000040 -0.031059 -0.209894
131 -0.000072 -0.028821 -0.197132
132 -0.000133 -0.028918 -0.196100
133 -0.035423 -0.011741 -0.229225
----------------------------------------
Tot 0.047772 0.059757 -0.470725
----------------------------------------
Max 0.857040
Res 0.144675 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.555355 constrained
Stress-tensor-Voigt (kbar): -18.07 -16.95 -8.36 -0.43 -0.57 -0.23
(Free)E + p*V (eV/cell) -117934.7716
Target enthalpy (eV/cell) -117982.6122
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.750 1.851 -0.028 1.626 1.896 1.671 -0.077 -0.139 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.644 1.882 1.650 -0.077 -0.133 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.748 1.853 -0.029 1.643 1.909 1.626 -0.070 -0.132 -0.079
0.007 0.005 0.004 0.005 0.006
4 6.752 1.797 -0.012 1.697 1.820 1.697 -0.086 -0.100 -0.085
0.007 0.005 0.003 0.003 0.005
5 6.735 1.852 -0.027 1.654 1.890 1.626 -0.076 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
6 6.762 1.851 -0.031 1.641 1.885 1.672 -0.079 -0.128 -0.076
0.007 0.005 0.004 0.005 0.007
7 6.790 1.870 -0.047 1.705 1.819 1.721 -0.099 -0.110 -0.101
0.007 0.006 0.005 0.006 0.009
8 6.748 1.851 -0.029 1.664 1.887 1.636 -0.081 -0.136 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.753 1.790 -0.009 1.695 1.837 1.682 -0.081 -0.102 -0.083
0.003 0.004 0.003 0.006 0.008
10 6.745 1.847 -0.026 1.676 1.881 1.626 -0.079 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.653 1.899 1.621 -0.076 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.787 1.795 -0.012 1.679 1.840 1.726 -0.077 -0.099 -0.090
0.007 0.005 0.004 0.005 0.005
25 6.806 1.860 -0.043 1.752 1.757 1.753 -0.101 -0.109 -0.097
0.006 0.008 0.006 0.008 0.006
26 6.800 1.861 -0.042 1.748 1.754 1.754 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.006
27 6.809 1.871 -0.049 1.715 1.824 1.738 -0.104 -0.120 -0.100
0.009 0.006 0.006 0.006 0.006
28 6.798 1.859 -0.040 1.747 1.749 1.755 -0.097 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
29 6.805 1.859 -0.041 1.748 1.758 1.752 -0.100 -0.108 -0.097
0.007 0.008 0.006 0.008 0.007
30 6.794 1.857 -0.039 1.739 1.758 1.749 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.797 1.860 -0.041 1.753 1.748 1.750 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.794 1.857 -0.039 1.753 1.761 1.732 -0.099 -0.107 -0.097
0.007 0.007 0.005 0.007 0.006
33 6.795 1.860 -0.041 1.752 1.755 1.740 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.753 1.839 -0.031 1.770 1.687 1.750 -0.101 -0.084 -0.106
0.006 0.005 0.007 0.005 0.007
35 6.800 1.860 -0.042 1.754 1.756 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.812 1.864 -0.047 1.734 1.837 1.717 -0.104 -0.120 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.841 1.856 -0.046 1.782 1.759 1.776 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.752 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.103 -0.105
0.007 0.007 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.767 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.755 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.821 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.855 -0.041 1.757 1.758 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.816 1.855 -0.041 1.758 1.762 1.760 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.769 1.750 1.769 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.855 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
60 6.808 1.856 -0.041 1.762 1.746 1.759 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.141 0.342 0.231 1.964 1.978 1.967 1.979 1.957 0.010
0.008 0.009 0.007 0.009 0.229 0.227 0.224
14 11.131 0.307 0.256 1.960 1.970 1.961 1.971 1.954 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.234
15 11.174 0.436 0.219 1.968 1.982 1.969 1.990 1.964 0.011
0.006 0.003 0.003 0.009 0.234 0.176 0.203
16 11.123 0.320 0.246 1.954 1.979 1.964 1.974 1.963 0.010
0.007 0.010 0.009 0.010 0.216 0.229 0.230
17 11.135 0.330 0.241 1.964 1.976 1.968 1.978 1.958 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.110 0.296 0.261 1.951 1.976 1.964 1.974 1.959 0.011
0.009 0.011 0.009 0.010 0.222 0.231 0.227
19 11.133 0.326 0.245 1.950 1.974 1.961 1.974 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.231
20 11.139 0.320 0.247 1.971 1.973 1.972 1.977 1.955 0.008
0.008 0.010 0.007 0.010 0.226 0.233 0.222
21 11.144 0.335 0.242 1.948 1.974 1.967 1.973 1.964 0.010
0.009 0.011 0.009 0.011 0.233 0.234 0.225
22 11.126 0.070 0.415 1.976 1.977 1.982 1.973 1.978 0.006
0.006 0.004 0.005 0.007 0.249 0.242 0.238
23 11.137 0.322 0.246 1.952 1.972 1.966 1.972 1.963 0.010
0.009 0.011 0.009 0.010 0.231 0.236 0.227
24 11.157 0.431 0.216 1.968 1.986 1.968 1.984 1.967 0.010
0.004 0.003 0.005 0.011 0.212 0.167 0.225
37 11.193 0.295 0.278 1.976 1.980 1.969 1.977 1.975 0.005
0.004 0.006 0.005 0.006 0.235 0.241 0.242
38 11.179 0.363 0.221 1.973 1.979 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.224 0.229
39 11.200 0.352 0.241 1.974 1.980 1.973 1.977 1.977 0.005
0.005 0.007 0.006 0.005 0.222 0.230 0.245
40 11.183 0.359 0.225 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.236 0.226 0.231
41 11.187 0.357 0.227 1.975 1.977 1.974 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.236
42 11.173 0.356 0.224 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.223 0.230
43 11.187 0.370 0.219 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.234
44 11.191 0.381 0.210 1.976 1.980 1.974 1.979 1.972 0.007
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.188 0.374 0.217 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.222 0.234
46 11.208 0.406 0.204 1.978 1.979 1.973 1.978 1.974 0.006
0.006 0.009 0.006 0.006 0.236 0.223 0.224
47 11.190 0.373 0.216 1.973 1.979 1.974 1.979 1.975 0.006
0.006 0.008 0.006 0.006 0.226 0.229 0.235
48 11.202 0.362 0.235 1.978 1.977 1.972 1.980 1.975 0.006
0.006 0.007 0.006 0.005 0.240 0.230 0.224
61 11.170 0.330 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.158 0.321 0.241 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.180 0.332 0.239 1.976 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.232 0.234 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
69 11.168 0.339 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.227
70 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.231
71 11.175 0.337 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.229
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.146 0.491 0.033 0.174 0.286 0.160 0.125 0.058 0.142
0.153 0.123 0.097 0.139 0.165
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1545 MB
siesta: ==============================
Begin CG move = 91
==============================
outcoor: Atomic coordinates (fractional):
0.48737736 0.41867511 0.37784705 1 1 O
0.48117069 0.92109998 0.37390866 1 2 O
0.98551658 0.14845471 0.38223068 1 3 O
0.99080628 0.65432204 0.37800164 1 4 O
0.65679546 0.16993471 0.37537155 1 5 O
0.63403860 0.68023067 0.38274026 1 6 O
0.82444386 0.42491363 0.37715294 1 7 O
0.81767668 0.91085707 0.37581457 1 8 O
0.14748862 0.42913187 0.37899207 1 9 O
0.15145516 0.91110542 0.37690715 1 10 O
0.31851426 0.17351694 0.37619928 1 11 O
0.30385277 0.66337487 0.37773798 1 12 O
0.65223295 0.33662994 0.36674169 2 13 Zn
0.64767137 0.83705614 0.36577163 2 14 Zn
0.99251638 0.31916984 0.38405252 2 15 Zn
0.98594336 0.83028391 0.36708211 2 16 Zn
0.31863423 0.34131115 0.36776435 2 17 Zn
0.31720812 0.82962128 0.36667399 2 18 Zn
0.48629487 0.08868430 0.36581669 2 19 Zn
0.48431954 0.58724261 0.36763135 2 20 Zn
0.15720888 0.07943123 0.36782045 2 21 Zn
-0.05193344 0.49068642 0.34646062 2 22 Zn
0.81869958 0.07857219 0.36633748 2 23 Zn
0.80187667 0.59499831 0.38757791 2 24 Zn
0.64632629 0.33394462 0.32337058 1 25 O
0.65201122 0.83179829 0.32286029 1 26 O
0.98359600 0.34056537 0.32271939 1 27 O
0.98618170 0.83760488 0.32376301 1 28 O
0.31880796 0.33389868 0.32378025 1 29 O
0.31297862 0.83113030 0.32284736 1 30 O
0.48372242 0.08086369 0.32231297 1 31 O
0.47875852 0.58607684 0.32384651 1 32 O
0.15003600 0.08826363 0.32383039 1 33 O
0.13935827 0.57855694 0.33149878 1 34 O
0.81923689 0.08819961 0.32320813 1 35 O
0.82577978 0.58062138 0.31959434 1 36 O
0.80618793 0.41112123 0.30662647 2 37 Zn
0.81796083 0.91970323 0.30954720 2 38 Zn
0.15535033 0.41187949 0.30926995 2 39 Zn
0.15112541 0.92165684 0.30967821 2 40 Zn
0.48223033 0.42094288 0.30975576 2 41 Zn
0.48282094 0.91246075 0.30959767 2 42 Zn
0.64976927 0.16806427 0.30894392 2 43 Zn
0.65088415 0.66390534 0.30927642 2 44 Zn
0.31746770 0.16770887 0.30941746 2 45 Zn
0.30799628 0.66468804 0.30935076 2 46 Zn
0.98477749 0.17222939 0.30942899 2 47 Zn
0.98741858 0.67394635 0.30797091 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15571654 0.58659271 0.36949629 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 92
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.7024 D
Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.4675 -117982.5913 -117982.6719 0.0936 -5.0960
Dipole moment in unit cell = -0.0000 0.0000 -3.9903 D
Electric field for dipole correction = 0.000000 -0.000000 0.001103 Ry/Bohr/e
siesta: 2 -117986.0458 -117982.1555 -117982.2359 0.2126 -4.8571
Dipole moment in unit cell = -0.0000 0.0000 -7.3728 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 3 -117982.4604 -117982.5718 -117982.6054 0.1012 -5.1319
Dipole moment in unit cell = -0.0000 0.0000 -7.4232 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 4 -117982.4540 -117982.5716 -117982.6597 0.0876 -5.1288
Dipole moment in unit cell = -0.0000 0.0000 -7.3341 D
Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e
siesta: 5 -117982.4868 -117982.5442 -117982.6309 0.1207 -5.1279
Dipole moment in unit cell = -0.0000 0.0000 -7.5749 D
Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e
siesta: 6 -117982.4613 -117982.5211 -117982.6122 0.0944 -5.1113
Dipole moment in unit cell = -0.0000 0.0000 -7.6857 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 7 -117982.4396 -117982.5124 -117982.5974 0.0654 -5.1069
Dipole moment in unit cell = -0.0000 0.0000 -7.8396 D
Electric field for dipole correction = 0.000000 -0.000000 0.002167 Ry/Bohr/e
siesta: 8 -117982.4443 -117982.4612 -117982.5397 0.0512 -5.0922
Dipole moment in unit cell = -0.0000 0.0000 -7.7595 D
Electric field for dipole correction = 0.000000 -0.000000 0.002145 Ry/Bohr/e
siesta: 9 -117982.4416 -117982.4336 -117982.5075 0.0325 -5.0988
Dipole moment in unit cell = -0.0000 0.0000 -7.5870 D
Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e
siesta: 10 -117982.4396 -117982.4222 -117982.4978 0.0428 -5.1147
Dipole moment in unit cell = -0.0000 0.0000 -7.6135 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: 11 -117982.4290 -117982.4108 -117982.4903 0.0229 -5.1134
Dipole moment in unit cell = -0.0000 0.0000 -7.6411 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 12 -117982.4279 -117982.4077 -117982.4876 0.0256 -5.1118
Dipole moment in unit cell = -0.0000 0.0000 -7.6261 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: 13 -117982.4271 -117982.4053 -117982.4850 0.0183 -5.1132
Dipole moment in unit cell = -0.0000 0.0000 -7.5994 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 14 -117982.4257 -117982.4010 -117982.4809 0.0324 -5.1149
Dipole moment in unit cell = -0.0000 0.0000 -7.6181 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 15 -117982.4250 -117982.4021 -117982.4823 0.0261 -5.1122
Dipole moment in unit cell = -0.0000 0.0000 -7.6420 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 16 -117982.4238 -117982.4017 -117982.4815 0.0289 -5.1086
Dipole moment in unit cell = -0.0000 0.0000 -7.6346 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 17 -117982.4229 -117982.4039 -117982.4838 0.0155 -5.1094
Dipole moment in unit cell = -0.0000 0.0000 -7.6331 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 18 -117982.4227 -117982.4049 -117982.4851 0.0106 -5.1098
Dipole moment in unit cell = -0.0000 0.0000 -7.6506 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 19 -117982.4228 -117982.4068 -117982.4871 0.0036 -5.1097
Dipole moment in unit cell = -0.0000 0.0000 -7.6470 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 20 -117982.4228 -117982.4082 -117982.4877 0.0041 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.6414 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 21 -117982.4227 -117982.4105 -117982.4901 0.0028 -5.1117
Dipole moment in unit cell = -0.0000 0.0000 -7.6381 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 22 -117982.4225 -117982.4132 -117982.4929 0.0021 -5.1124
Dipole moment in unit cell = -0.0000 0.0000 -7.6392 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 23 -117982.4225 -117982.4129 -117982.4928 0.0020 -5.1121
Dipole moment in unit cell = -0.0000 0.0000 -7.6405 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 24 -117982.4224 -117982.4136 -117982.4936 0.0016 -5.1118
Dipole moment in unit cell = -0.0000 0.0000 -7.6455 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 25 -117982.4224 -117982.4158 -117982.4958 0.0014 -5.1112
Dipole moment in unit cell = -0.0000 0.0000 -7.6487 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 26 -117982.4223 -117982.4169 -117982.4968 0.0012 -5.1108
Dipole moment in unit cell = -0.0000 0.0000 -7.6496 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 27 -117982.4222 -117982.4175 -117982.4975 0.0011 -5.1106
Dipole moment in unit cell = -0.0000 0.0000 -7.6492 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 28 -117982.4222 -117982.4177 -117982.4977 0.0009 -5.1106
Dipole moment in unit cell = -0.0000 0.0000 -7.6443 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 29 -117982.4222 -117982.4187 -117982.4987 0.0007 -5.1114
Dipole moment in unit cell = -0.0000 0.0000 -7.6435 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 30 -117982.4221 -117982.4189 -117982.4989 0.0006 -5.1115
Dipole moment in unit cell = -0.0000 0.0000 -7.6401 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 31 -117982.4222 -117982.4211 -117982.5012 0.0003 -5.1117
Dipole moment in unit cell = -0.0000 0.0000 -7.6403 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: E_KS(eV) = -117982.4211
siesta: Atomic forces (eV/Ang):
1 0.119987 0.442173 -0.019710
2 -0.196498 -0.075710 0.046035
3 0.126884 0.934602 -0.014913
4 -0.015619 -0.456168 -0.178052
5 -0.157803 -0.112628 0.065890
6 0.617677 -0.495693 0.096174
7 0.609578 -0.040878 0.273581
8 0.084100 0.078274 0.033512
9 -0.253566 0.579048 -0.268175
10 0.065257 0.369455 -0.027771
11 -0.010537 -0.218042 -0.053954
12 0.450667 -0.261349 0.004931
13 -0.147558 0.195418 -0.009821
14 0.184936 -0.003115 -0.053402
15 -0.044170 -0.583010 0.078017
16 -0.206099 -0.435828 0.065119
17 -0.148770 -0.230251 -0.143360
18 0.163604 0.050093 0.017525
19 -0.197194 0.088380 -0.017953
20 -0.381166 -0.084901 0.153780
21 -0.105057 -0.153716 -0.006362
22 -0.440779 -0.094919 0.509442
23 0.084999 0.068989 0.061991
24 -0.184454 0.591774 -0.090136
25 0.140684 0.099795 0.086267
26 0.059925 -0.222075 -0.035388
27 -0.306248 0.306473 0.102459
28 -0.121247 -0.450417 -0.136668
29 -0.020065 0.151815 0.093987
30 0.059735 -0.358208 0.009856
31 0.067046 0.181789 -0.090165
32 0.055536 0.353542 -0.030119
33 -0.055518 -0.063134 -0.026003
34 0.021290 -0.003420 -1.427791
35 -0.066693 -0.146739 -0.139002
36 -0.094497 -0.018399 0.162567
37 -0.163751 -0.322891 0.418268
38 -0.047393 0.218568 0.091208
39 0.124735 0.080449 -0.081507
40 -0.000672 0.135909 -0.047204
41 0.102033 -0.184763 -0.103025
42 0.058602 0.060045 -0.019217
43 0.031991 -0.025972 0.108053
44 -0.055102 -0.053365 0.006054
45 0.125866 0.087010 -0.116127
46 0.247635 -0.062949 0.132562
47 0.000977 -0.238112 0.003582
48 -0.116843 0.340816 -0.036338
49 0.011206 -0.023459 -1.074334
50 0.040059 -0.007503 0.298248
51 0.033366 0.241135 0.510656
52 -0.029476 -0.002630 0.310015
53 0.002773 0.084427 0.364322
54 -0.018787 -0.058501 0.231580
55 0.046539 0.091651 0.466412
56 0.010767 -0.076160 0.576895
57 0.002831 0.142689 0.537908
58 0.256396 -0.012822 0.388909
59 -0.046048 0.083824 0.540230
60 -0.271693 -0.178038 0.898293
61 -0.016028 0.032918 0.089453
62 -0.129495 0.091823 0.082984
63 -0.020333 0.018184 0.136241
64 0.083306 0.018002 0.041393
65 0.043057 0.039528 0.083244
66 0.051324 0.022838 -0.207833
67 0.117996 -0.150685 -0.104089
68 0.023667 0.103095 -0.031839
69 0.004890 -0.165408 -0.125227
70 0.009633 0.144767 -0.118047
71 -0.142580 -0.138994 -0.199107
72 -0.031430 -0.002737 -0.015145
73 0.008964 0.006346 -0.046603
74 0.030377 0.001034 0.028279
75 0.003530 0.004966 -0.057593
76 -0.012724 0.018147 -0.011306
77 -0.007662 0.002686 -0.056737
78 -0.012860 0.000151 0.016494
79 -0.017341 0.025703 0.021095
80 -0.008270 -0.027838 0.024120
81 0.005237 0.033150 0.053457
82 -0.000476 -0.026413 0.032602
83 0.011402 0.021166 0.018297
84 0.010010 -0.011614 0.002038
85 0.001117 0.012250 0.094922
86 0.001553 0.048568 0.054870
87 0.003963 0.025592 0.110662
88 0.008543 0.043059 0.072809
89 -0.007027 0.020201 0.105608
90 -0.012682 0.052235 0.097222
91 0.012226 -0.025153 -0.122867
92 0.003371 -0.003752 -0.107675
93 -0.011552 -0.027807 -0.126231
94 -0.011244 -0.009946 -0.107539
95 -0.001429 -0.023421 -0.109935
96 0.007420 -0.000395 -0.097830
97 -0.001402 0.025480 0.151765
98 -0.002108 0.018734 0.160941
99 -0.000322 0.028496 0.157855
100 0.000355 0.019269 0.164702
101 0.002279 0.024887 0.151820
102 0.003248 0.016603 0.161306
103 0.004254 -0.015347 0.023173
104 0.004701 -0.020396 0.014279
105 -0.001118 -0.015842 0.016200
106 -0.002204 -0.021026 0.010539
107 -0.002850 -0.014237 0.021118
108 -0.001335 -0.019937 0.018379
109 0.000257 -0.171014 -0.166315
110 -0.000098 -0.168754 -0.171905
111 0.002163 -0.169280 -0.167672
112 0.001532 -0.167420 -0.173627
113 -0.003447 -0.169611 -0.168625
114 -0.002274 -0.167357 -0.174269
115 0.000149 0.066200 -0.205840
116 -0.001801 0.072950 -0.204633
117 -0.002521 0.064998 -0.201772
118 -0.001801 0.071392 -0.203068
119 0.002142 0.063295 -0.203916
120 0.001786 0.071990 -0.202988
121 -0.000188 0.068098 -0.342880
122 -0.000156 0.065632 -0.339102
123 0.000745 0.069214 -0.336613
124 0.000693 0.066368 -0.335529
125 -0.000622 0.067271 -0.350087
126 -0.000349 0.064517 -0.350183
127 -0.000059 -0.029898 -0.205392
128 0.000091 -0.030691 -0.207532
129 0.000139 -0.030634 -0.210265
130 -0.000026 -0.031051 -0.209765
131 -0.000083 -0.028766 -0.197019
132 -0.000143 -0.028896 -0.195979
133 0.009253 -0.109510 0.946827
----------------------------------------
Tot 0.111712 0.010344 -0.508055
----------------------------------------
Max 1.427791
Res 0.203595 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.427791 constrained
Stress-tensor-Voigt (kbar): -17.94 -16.66 -9.00 -0.61 -0.67 -0.33
(Free)E + p*V (eV/cell) -117934.4207
Target enthalpy (eV/cell) -117982.5012
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.850 -0.027 1.625 1.899 1.670 -0.078 -0.139 -0.077
0.007 0.006 0.004 0.006 0.006
2 6.739 1.846 -0.026 1.642 1.884 1.651 -0.076 -0.134 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.738 1.855 -0.028 1.641 1.909 1.616 -0.072 -0.132 -0.077
0.006 0.005 0.004 0.005 0.006
4 6.748 1.797 -0.012 1.692 1.819 1.699 -0.085 -0.099 -0.085
0.007 0.005 0.003 0.003 0.004
5 6.737 1.851 -0.027 1.655 1.893 1.625 -0.076 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
6 6.756 1.851 -0.030 1.637 1.882 1.673 -0.078 -0.128 -0.078
0.006 0.005 0.004 0.005 0.007
7 6.787 1.871 -0.046 1.706 1.812 1.720 -0.097 -0.109 -0.100
0.007 0.006 0.005 0.006 0.009
8 6.746 1.851 -0.028 1.661 1.889 1.635 -0.081 -0.136 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.748 1.791 -0.009 1.693 1.840 1.673 -0.079 -0.103 -0.082
0.003 0.004 0.003 0.006 0.008
10 6.742 1.847 -0.025 1.673 1.882 1.625 -0.079 -0.135 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.733 1.850 -0.026 1.651 1.900 1.619 -0.075 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.784 1.795 -0.012 1.673 1.845 1.724 -0.076 -0.100 -0.089
0.007 0.005 0.004 0.005 0.004
25 6.807 1.859 -0.042 1.752 1.759 1.753 -0.101 -0.109 -0.098
0.006 0.008 0.006 0.008 0.006
26 6.800 1.861 -0.042 1.747 1.753 1.755 -0.100 -0.107 -0.100
0.006 0.007 0.005 0.008 0.006
27 6.809 1.869 -0.048 1.715 1.823 1.739 -0.104 -0.119 -0.100
0.009 0.006 0.006 0.006 0.006
28 6.797 1.859 -0.040 1.743 1.750 1.755 -0.097 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
29 6.804 1.859 -0.041 1.746 1.760 1.750 -0.100 -0.108 -0.096
0.007 0.008 0.006 0.008 0.006
30 6.798 1.857 -0.039 1.737 1.764 1.751 -0.097 -0.109 -0.100
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.753 1.746 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.793 1.857 -0.039 1.753 1.763 1.729 -0.099 -0.107 -0.097
0.007 0.007 0.005 0.007 0.006
33 6.794 1.860 -0.041 1.753 1.751 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.006 0.007 0.006
34 6.781 1.830 -0.032 1.777 1.729 1.760 -0.102 -0.101 -0.108
0.006 0.004 0.007 0.005 0.006
35 6.798 1.860 -0.041 1.755 1.753 1.745 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.817 1.863 -0.048 1.735 1.840 1.720 -0.104 -0.120 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.846 1.857 -0.047 1.785 1.759 1.779 -0.111 -0.101 -0.111
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.751 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.042 1.766 1.745 1.773 -0.104 -0.102 -0.105
0.007 0.007 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.756 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.754 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.815 1.855 -0.041 1.758 1.758 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.758 1.762 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.820 1.856 -0.043 1.770 1.748 1.768 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.811 1.855 -0.041 1.756 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
60 6.807 1.856 -0.041 1.764 1.743 1.759 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.138 0.338 0.232 1.964 1.977 1.967 1.978 1.957 0.009
0.008 0.009 0.007 0.009 0.229 0.229 0.224
14 11.129 0.304 0.258 1.959 1.969 1.961 1.971 1.953 0.010
0.009 0.011 0.010 0.010 0.229 0.240 0.234
15 11.180 0.440 0.216 1.968 1.983 1.968 1.990 1.966 0.011
0.006 0.003 0.003 0.010 0.236 0.174 0.206
16 11.122 0.320 0.245 1.953 1.979 1.964 1.975 1.963 0.010
0.008 0.010 0.009 0.010 0.217 0.228 0.230
17 11.130 0.324 0.244 1.963 1.976 1.968 1.977 1.956 0.010
0.008 0.010 0.008 0.010 0.224 0.228 0.224
18 11.113 0.300 0.259 1.952 1.976 1.965 1.974 1.959 0.011
0.009 0.011 0.009 0.010 0.223 0.230 0.226
19 11.132 0.325 0.247 1.950 1.975 1.960 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.144 0.328 0.244 1.971 1.974 1.973 1.977 1.955 0.009
0.007 0.010 0.007 0.010 0.225 0.232 0.224
21 11.144 0.337 0.241 1.948 1.974 1.966 1.973 1.963 0.010
0.009 0.011 0.009 0.011 0.233 0.234 0.225
22 11.141 0.087 0.408 1.976 1.977 1.982 1.973 1.978 0.006
0.006 0.004 0.005 0.006 0.250 0.245 0.238
23 11.133 0.320 0.248 1.950 1.972 1.965 1.971 1.962 0.010
0.010 0.011 0.009 0.011 0.231 0.237 0.227
24 11.156 0.434 0.211 1.970 1.986 1.969 1.984 1.968 0.010
0.004 0.002 0.005 0.011 0.212 0.163 0.226
37 11.188 0.284 0.285 1.976 1.980 1.968 1.977 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.243 0.242
38 11.181 0.367 0.219 1.974 1.979 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.224 0.229
39 11.200 0.355 0.241 1.974 1.979 1.973 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.218 0.230 0.247
40 11.181 0.357 0.225 1.972 1.978 1.972 1.979 1.976 0.006
0.006 0.007 0.005 0.006 0.235 0.226 0.231
41 11.186 0.355 0.228 1.975 1.977 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.172 0.356 0.224 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.223 0.229
43 11.187 0.371 0.218 1.975 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.222 0.234
44 11.198 0.394 0.204 1.976 1.980 1.974 1.980 1.972 0.007
0.005 0.008 0.006 0.007 0.230 0.228 0.228
45 11.189 0.373 0.218 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.211 0.412 0.202 1.979 1.978 1.973 1.977 1.974 0.006
0.007 0.009 0.007 0.006 0.236 0.223 0.223
47 11.190 0.371 0.217 1.973 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.226 0.229 0.236
48 11.201 0.363 0.235 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.240 0.230 0.222
61 11.170 0.331 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.158 0.320 0.241 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
65 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.182 0.332 0.239 1.976 1.980 1.972 1.981 1.976 0.005
0.004 0.006 0.004 0.006 0.232 0.236 0.234
67 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.229 0.227
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
69 11.168 0.338 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.226
70 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.231
71 11.174 0.336 0.235 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.228
72 11.172 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.134 0.470 0.034 0.176 0.275 0.161 0.126 0.057 0.143
0.150 0.129 0.103 0.145 0.165
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1549 MB
siesta: ==============================
Begin CG move = 92
==============================
outcoor: Atomic coordinates (fractional):
0.48722477 0.41972255 0.37803517 1 1 O
0.48040736 0.92045534 0.37409199 1 2 O
0.98613054 0.14890791 0.38202047 1 3 O
0.99036548 0.65536273 0.37812957 1 4 O
0.65635467 0.17059818 0.37548138 1 5 O
0.63413695 0.67989249 0.38266418 1 6 O
0.82739927 0.42599628 0.37614027 1 7 O
0.81744184 0.91130124 0.37587183 1 8 O
0.14651034 0.42954838 0.37906838 1 9 O
0.15239413 0.91129722 0.37706212 1 10 O
0.31861476 0.17317532 0.37607709 1 11 O
0.30479954 0.66328103 0.37823387 1 12 O
0.65233861 0.33769403 0.36695841 2 13 Zn
0.64792390 0.83713110 0.36572008 2 14 Zn
0.99223443 0.31637149 0.38359404 2 15 Zn
0.98586949 0.83222146 0.36701856 2 16 Zn
0.31820501 0.34079259 0.36742497 2 17 Zn
0.31758877 0.82967131 0.36675678 2 18 Zn
0.48605979 0.08846314 0.36583945 2 19 Zn
0.48394491 0.58683764 0.36766370 2 20 Zn
0.15746850 0.07875186 0.36766930 2 21 Zn
-0.04866308 0.49320573 0.34648594 2 22 Zn
0.81858495 0.07910523 0.36622089 2 23 Zn
0.79996139 0.59621113 0.38669468 2 24 Zn
0.64598848 0.33459283 0.32357318 1 25 O
0.65225480 0.83179798 0.32268831 1 26 O
0.98377646 0.34098287 0.32296829 1 27 O
0.98575773 0.83730505 0.32375105 1 28 O
0.31903874 0.33370927 0.32369603 1 29 O
0.31384958 0.83072003 0.32300236 1 30 O
0.48451382 0.08114623 0.32231034 1 31 O
0.48011444 0.58705070 0.32391420 1 32 O
0.14993863 0.08741301 0.32363299 1 33 O
0.13932619 0.57898928 0.33019973 1 34 O
0.81902032 0.08816774 0.32309052 1 35 O
0.82376607 0.58146862 0.32016987 1 36 O
0.80622726 0.41095297 0.30698325 2 37 Zn
0.81769853 0.92030369 0.30952012 2 38 Zn
0.15580392 0.41239384 0.30935523 2 39 Zn
0.15103163 0.92136198 0.30971664 2 40 Zn
0.48243876 0.42088007 0.30973345 2 41 Zn
0.48326784 0.91279149 0.30951436 2 42 Zn
0.64972788 0.16843007 0.30902084 2 43 Zn
0.65052094 0.66430065 0.30910704 2 44 Zn
0.31796918 0.16677708 0.30930152 2 45 Zn
0.30934058 0.66421353 0.30938503 2 46 Zn
0.98480124 0.17242884 0.30941940 2 47 Zn
0.98747535 0.67458243 0.30784768 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15541221 0.58676233 0.37125777 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 93
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.8820 D
Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.6647 -117982.3363 -117982.4164 0.0766 -5.1513
Dipole moment in unit cell = -0.0000 0.0000 -49.3107 D
Electric field for dipole correction = 0.000000 -0.000000 0.013630 Ry/Bohr/e
siesta: 2 -118421.5465 -117974.0979 -117974.1868 5.9692 -2.2491
Dipole moment in unit cell = -0.0000 0.0000 -7.3060 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 3 -117982.5732 -117982.3178 -117982.4769 0.0750 -5.1280
Dipole moment in unit cell = -0.0000 0.0000 -7.4662 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: 4 -117982.5619 -117982.3112 -117982.3980 0.0732 -5.1158
Dipole moment in unit cell = -0.0000 0.0000 -7.6407 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 5 -117982.5562 -117982.3063 -117982.3892 0.0687 -5.1008
Dipole moment in unit cell = -0.0000 0.0000 -7.6664 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 6 -117982.5530 -117982.3096 -117982.3893 0.0645 -5.1002
Dipole moment in unit cell = -0.0000 0.0000 -7.4946 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 7 -117982.5420 -117982.3464 -117982.4259 0.0407 -5.1304
Dipole moment in unit cell = -0.0000 0.0000 -7.5629 D
Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e
siesta: 8 -117982.5421 -117982.3623 -117982.4465 0.0236 -5.1312
Dipole moment in unit cell = -0.0000 0.0000 -7.6878 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 9 -117982.5465 -117982.3770 -117982.4595 0.0329 -5.1228
Dipole moment in unit cell = -0.0000 0.0000 -7.6847 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 10 -117982.5453 -117982.3789 -117982.4583 0.0192 -5.1231
Dipole moment in unit cell = -0.0000 0.0000 -7.6376 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 11 -117982.5416 -117982.4017 -117982.4812 0.0181 -5.1265
Dipole moment in unit cell = -0.0000 0.0000 -7.6534 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 12 -117982.5404 -117982.4174 -117982.4989 0.0127 -5.1214
Dipole moment in unit cell = -0.0000 0.0000 -7.6892 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 13 -117982.5400 -117982.4259 -117982.5064 0.0079 -5.1144
Dipole moment in unit cell = -0.0000 0.0000 -7.6760 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: 14 -117982.5390 -117982.4400 -117982.5196 0.0102 -5.1146
Dipole moment in unit cell = -0.0000 0.0000 -7.6597 D
Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e
siesta: 15 -117982.5386 -117982.4477 -117982.5274 0.0113 -5.1157
Dipole moment in unit cell = -0.0000 0.0000 -7.6333 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 16 -117982.5376 -117982.4739 -117982.5539 0.0030 -5.1179
Dipole moment in unit cell = -0.0000 0.0000 -7.6369 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 17 -117982.5377 -117982.4764 -117982.5568 0.0030 -5.1173
Dipole moment in unit cell = -0.0000 0.0000 -7.6419 D
Electric field for dipole correction = 0.000000 -0.000000 0.002112 Ry/Bohr/e
siesta: 18 -117982.5369 -117982.4966 -117982.5770 0.0016 -5.1158
Dipole moment in unit cell = -0.0000 0.0000 -7.6502 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 19 -117982.5370 -117982.4995 -117982.5802 0.0020 -5.1149
Dipole moment in unit cell = -0.0000 0.0000 -7.6536 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 20 -117982.5371 -117982.5063 -117982.5868 0.0012 -5.1147
Dipole moment in unit cell = -0.0000 0.0000 -7.6510 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 21 -117982.5371 -117982.5075 -117982.5880 0.0011 -5.1149
Dipole moment in unit cell = -0.0000 0.0000 -7.6481 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 22 -117982.5371 -117982.5072 -117982.5877 0.0009 -5.1153
Dipole moment in unit cell = -0.0000 0.0000 -7.6477 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 23 -117982.5371 -117982.5106 -117982.5911 0.0011 -5.1156
Dipole moment in unit cell = -0.0000 0.0000 -7.6486 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 24 -117982.5372 -117982.5171 -117982.5976 0.0007 -5.1161
Dipole moment in unit cell = -0.0000 0.0000 -7.6476 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 25 -117982.5371 -117982.5181 -117982.5986 0.0008 -5.1163
Dipole moment in unit cell = -0.0000 0.0000 -7.6490 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 26 -117982.5371 -117982.5207 -117982.6012 0.0004 -5.1162
Dipole moment in unit cell = -0.0000 0.0000 -7.6489 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: E_KS(eV) = -117982.5217
siesta: Atomic forces (eV/Ang):
1 0.002399 0.201520 -0.059519
2 0.019523 0.054032 0.013083
3 0.065802 0.478537 -0.019322
4 0.060004 -0.395985 -0.170575
5 -0.120089 -0.152382 0.033768
6 0.305350 -0.258732 0.046587
7 0.314921 -0.111949 0.495583
8 0.052583 0.125499 0.031697
9 -0.215515 0.383669 -0.218557
10 -0.038248 0.295771 -0.009389
11 -0.066261 -0.162651 -0.035830
12 0.350882 -0.209571 -0.050102
13 -0.093110 0.076607 0.019806
14 0.109229 -0.006063 -0.053939
15 -0.010301 0.187956 0.017427
16 -0.132696 -0.459523 0.064674
17 0.005488 -0.163250 0.031898
18 0.055692 -0.072206 0.006865
19 -0.111563 0.055869 -0.005840
20 -0.300520 0.067749 0.091738
21 -0.060977 0.007376 0.036333
22 -0.245592 0.094462 0.263557
23 0.036529 0.011663 0.059334
24 0.026344 0.248533 -0.130712
25 0.103044 0.003560 0.057336
26 0.035848 -0.149691 0.034162
27 -0.269428 0.194611 0.064950
28 -0.114402 -0.301517 -0.105403
29 0.003540 0.074382 0.106233
30 0.029204 -0.257898 -0.014028
31 0.007117 0.125237 -0.063112
32 -0.018705 0.151436 -0.028175
33 -0.029410 0.048322 0.028323
34 0.123749 0.046753 -0.268147
35 -0.035612 -0.085077 -0.094420
36 0.099280 -0.040664 -0.033356
37 -0.061042 -0.125090 0.279329
38 0.017815 0.102681 0.082382
39 0.081612 0.047778 -0.183720
40 0.060565 0.035005 -0.071723
41 0.089423 -0.067829 -0.079192
42 -0.009995 -0.012083 0.042990
43 0.064002 0.089223 0.077416
44 0.057116 -0.087113 0.068276
45 0.028605 0.056570 -0.046083
46 0.061270 -0.063693 0.105256
47 0.014240 -0.182267 0.009416
48 -0.249743 0.171270 -0.002077
49 -0.009277 -0.027816 -0.829781
50 0.038751 -0.003691 0.279340
51 0.044351 0.208862 0.476286
52 -0.023305 -0.006774 0.322196
53 0.003991 0.085267 0.371968
54 -0.021002 -0.048633 0.210761
55 0.039352 0.093604 0.483628
56 0.003807 -0.066008 0.524277
57 0.001779 0.133523 0.533026
58 0.220785 0.003593 0.318363
59 -0.035455 0.070667 0.526331
60 -0.237678 -0.164301 0.863538
61 -0.013638 0.036989 0.093167
62 -0.117264 0.076897 0.097483
63 -0.011243 0.022626 0.127736
64 0.068267 0.027887 0.037972
65 0.032510 0.038838 0.088055
66 0.054583 0.010190 -0.168727
67 0.088164 -0.131528 -0.094162
68 0.016560 0.080499 -0.027477
69 0.012765 -0.143179 -0.099490
70 0.007968 0.133639 -0.116855
71 -0.118654 -0.128807 -0.186477
72 -0.023347 -0.006084 -0.017727
73 0.007770 0.005616 -0.049216
74 0.027397 0.003323 0.020213
75 0.003151 0.004372 -0.056292
76 -0.009935 0.016806 -0.016042
77 -0.005918 0.002530 -0.056670
78 -0.012697 0.003220 0.005069
79 -0.012287 0.021581 0.015993
80 -0.006647 -0.023859 0.020154
81 0.003658 0.029729 0.040762
82 -0.000690 -0.023227 0.027945
83 0.008337 0.019391 0.014125
84 0.008725 -0.010175 0.002603
85 0.000567 0.016776 0.097027
86 0.002733 0.045932 0.059349
87 0.002959 0.028294 0.109865
88 0.006143 0.040713 0.078008
89 -0.005523 0.022224 0.106649
90 -0.011577 0.049018 0.098272
91 0.009860 -0.023980 -0.116441
92 0.002978 -0.005247 -0.106794
93 -0.008937 -0.027706 -0.121540
94 -0.009437 -0.010172 -0.106633
95 -0.001716 -0.023306 -0.108854
96 0.005988 -0.001868 -0.098405
97 -0.001139 0.024766 0.151923
98 -0.001582 0.019260 0.159951
99 -0.000284 0.027472 0.157095
100 0.000077 0.019900 0.163240
101 0.001956 0.024311 0.152069
102 0.002985 0.017369 0.160792
103 0.003754 -0.015235 0.021686
104 0.004300 -0.020057 0.014275
105 -0.001077 -0.015773 0.015325
106 -0.001973 -0.020507 0.010871
107 -0.002422 -0.014305 0.019457
108 -0.001211 -0.019454 0.018112
109 0.000218 -0.170874 -0.166860
110 -0.000231 -0.169004 -0.171754
111 0.001844 -0.169289 -0.168069
112 0.001349 -0.167869 -0.172988
113 -0.003061 -0.169497 -0.168869
114 -0.001933 -0.167812 -0.173874
115 0.000207 0.066675 -0.205490
116 -0.001680 0.072351 -0.204759
117 -0.002272 0.065600 -0.202012
118 -0.001639 0.070894 -0.203617
119 0.001839 0.063903 -0.204084
120 0.001522 0.071447 -0.203264
121 -0.000172 0.068010 -0.342037
122 -0.000118 0.065940 -0.338400
123 0.000683 0.069130 -0.335880
124 0.000591 0.066672 -0.334890
125 -0.000544 0.067197 -0.349384
126 -0.000286 0.064802 -0.349553
127 -0.000062 -0.030002 -0.205878
128 0.000096 -0.030743 -0.208046
129 0.000132 -0.030753 -0.210755
130 -0.000040 -0.031120 -0.210284
131 -0.000074 -0.028885 -0.197518
132 -0.000135 -0.028976 -0.196492
133 -0.034909 -0.030627 -0.139411
----------------------------------------
Tot 0.090346 0.141996 -0.521602
----------------------------------------
Max 0.863538
Res 0.148471 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.495583 constrained
Stress-tensor-Voigt (kbar): -18.05 -16.90 -8.41 -0.45 -0.58 -0.25
(Free)E + p*V (eV/cell) -117934.7706
Target enthalpy (eV/cell) -117982.6021
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.750 1.851 -0.028 1.626 1.896 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.026 1.644 1.882 1.650 -0.077 -0.133 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.746 1.854 -0.029 1.643 1.909 1.625 -0.071 -0.132 -0.079
0.007 0.005 0.004 0.005 0.006
4 6.752 1.797 -0.012 1.696 1.820 1.697 -0.086 -0.100 -0.085
0.007 0.005 0.003 0.003 0.005
5 6.735 1.852 -0.027 1.654 1.890 1.626 -0.076 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
6 6.761 1.851 -0.030 1.640 1.884 1.672 -0.079 -0.128 -0.077
0.007 0.005 0.004 0.005 0.007
7 6.789 1.871 -0.046 1.705 1.818 1.721 -0.099 -0.110 -0.101
0.007 0.006 0.005 0.006 0.009
8 6.748 1.851 -0.029 1.664 1.888 1.635 -0.081 -0.136 -0.073
0.007 0.006 0.004 0.006 0.006
9 6.753 1.790 -0.009 1.695 1.838 1.680 -0.081 -0.102 -0.083
0.003 0.004 0.003 0.006 0.008
10 6.744 1.847 -0.026 1.675 1.881 1.626 -0.079 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.735 1.850 -0.026 1.653 1.899 1.621 -0.076 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.786 1.795 -0.012 1.678 1.841 1.726 -0.077 -0.099 -0.090
0.007 0.005 0.004 0.005 0.004
25 6.806 1.860 -0.043 1.752 1.758 1.753 -0.101 -0.109 -0.097
0.006 0.008 0.006 0.008 0.006
26 6.800 1.861 -0.042 1.748 1.754 1.754 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.006
27 6.809 1.871 -0.049 1.715 1.824 1.738 -0.104 -0.120 -0.100
0.009 0.006 0.006 0.006 0.006
28 6.798 1.859 -0.040 1.746 1.749 1.755 -0.097 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
29 6.805 1.859 -0.041 1.748 1.759 1.752 -0.100 -0.108 -0.097
0.007 0.008 0.006 0.008 0.007
30 6.795 1.857 -0.039 1.739 1.759 1.750 -0.097 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
31 6.797 1.860 -0.041 1.753 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.794 1.857 -0.039 1.753 1.761 1.732 -0.099 -0.107 -0.097
0.007 0.007 0.005 0.007 0.006
33 6.795 1.860 -0.041 1.752 1.754 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.756 1.837 -0.031 1.771 1.691 1.751 -0.101 -0.085 -0.106
0.006 0.005 0.007 0.005 0.007
35 6.800 1.860 -0.042 1.754 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.813 1.864 -0.047 1.734 1.838 1.717 -0.104 -0.120 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.842 1.857 -0.046 1.782 1.759 1.776 -0.110 -0.102 -0.110
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.752 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.819 1.855 -0.042 1.766 1.748 1.771 -0.104 -0.103 -0.105
0.007 0.007 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.767 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.755 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.855 -0.041 1.757 1.758 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.816 1.855 -0.041 1.758 1.762 1.760 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.758 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.769 1.750 1.769 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.855 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
60 6.807 1.856 -0.041 1.763 1.745 1.759 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.140 0.342 0.231 1.964 1.978 1.967 1.979 1.957 0.010
0.008 0.009 0.007 0.009 0.229 0.228 0.224
14 11.130 0.306 0.257 1.960 1.970 1.961 1.971 1.954 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.234
15 11.175 0.436 0.218 1.968 1.983 1.969 1.990 1.964 0.011
0.006 0.003 0.003 0.010 0.234 0.176 0.204
16 11.123 0.320 0.246 1.954 1.979 1.964 1.975 1.963 0.010
0.007 0.010 0.009 0.010 0.216 0.229 0.230
17 11.134 0.329 0.241 1.964 1.976 1.968 1.978 1.958 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.110 0.296 0.261 1.952 1.976 1.964 1.974 1.959 0.011
0.009 0.011 0.009 0.010 0.222 0.231 0.226
19 11.133 0.326 0.246 1.950 1.974 1.960 1.974 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.140 0.321 0.247 1.971 1.974 1.972 1.977 1.955 0.009
0.008 0.010 0.007 0.010 0.226 0.233 0.222
21 11.144 0.335 0.242 1.948 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.009 0.011 0.233 0.234 0.225
22 11.128 0.072 0.414 1.976 1.977 1.982 1.973 1.978 0.006
0.006 0.004 0.005 0.007 0.249 0.243 0.238
23 11.136 0.322 0.246 1.952 1.972 1.966 1.972 1.963 0.010
0.009 0.011 0.009 0.011 0.231 0.236 0.227
24 11.157 0.432 0.215 1.968 1.986 1.969 1.984 1.967 0.010
0.004 0.003 0.005 0.011 0.212 0.167 0.225
37 11.193 0.294 0.279 1.976 1.980 1.969 1.977 1.975 0.005
0.004 0.006 0.005 0.006 0.235 0.241 0.242
38 11.180 0.364 0.221 1.974 1.979 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.224 0.229
39 11.200 0.352 0.241 1.974 1.980 1.973 1.977 1.977 0.005
0.005 0.007 0.006 0.005 0.222 0.230 0.246
40 11.182 0.358 0.225 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.236 0.226 0.231
41 11.187 0.356 0.227 1.975 1.977 1.974 1.979 1.974 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.236
42 11.173 0.356 0.224 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.223 0.230
43 11.187 0.370 0.219 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.234
44 11.192 0.383 0.209 1.976 1.980 1.974 1.980 1.972 0.007
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.188 0.374 0.217 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.222 0.234
46 11.208 0.407 0.203 1.978 1.979 1.973 1.978 1.974 0.006
0.006 0.009 0.006 0.006 0.236 0.223 0.224
47 11.190 0.372 0.216 1.973 1.979 1.974 1.979 1.975 0.006
0.006 0.008 0.006 0.006 0.226 0.229 0.235
48 11.202 0.362 0.235 1.978 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.240 0.230 0.224
61 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.158 0.321 0.241 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.180 0.332 0.239 1.976 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.232 0.235 0.233
67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.230
69 11.168 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.227
70 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.231
71 11.175 0.337 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.228
72 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.146 0.489 0.033 0.174 0.285 0.160 0.125 0.059 0.142
0.153 0.124 0.098 0.140 0.165
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 31. Mean atomic displacement = 0.0364
* Maximum dynamic memory allocated = 1553 MB
siesta: ==============================
Begin CG move = 93
==============================
outcoor: Atomic coordinates (fractional):
0.48736514 0.42074931 0.37776770 1 1 O
0.48118796 0.92143039 0.37398090 1 2 O
0.98635206 0.15288407 0.38213875 1 3 O
0.99132408 0.65100209 0.37767393 1 4 O
0.65543649 0.16872127 0.37546939 1 5 O
0.63724468 0.67781312 0.38281973 1 6 O
0.82844653 0.42416735 0.37794870 1 7 O
0.81816738 0.91209804 0.37589523 1 8 O
0.14500411 0.43269608 0.37855082 1 9 O
0.15128559 0.91382155 0.37692519 1 10 O
0.31784826 0.17196568 0.37609409 1 11 O
0.30774028 0.66146060 0.37775351 1 12 O
0.65128841 0.33758086 0.36683622 2 13 Zn
0.64887125 0.83701970 0.36564556 2 14 Zn
0.99234027 0.32018362 0.38397736 2 15 Zn
0.98454250 0.82660927 0.36720269 2 16 Zn
0.31858673 0.33971133 0.36774869 2 17 Zn
0.31788134 0.82898182 0.36670863 2 18 Zn
0.48507492 0.08913458 0.36580995 2 19 Zn
0.48109640 0.58775527 0.36783227 2 20 Zn
0.15663675 0.07933211 0.36786004 2 21 Zn
-0.05369514 0.49215341 0.34702134 2 22 Zn
0.81905229 0.07880746 0.36643389 2 23 Zn
0.80168407 0.59753714 0.38708746 2 24 Zn
0.64731773 0.33413485 0.32354063 1 25 O
0.65244420 0.83044725 0.32289022 1 26 O
0.98083226 0.34242358 0.32291676 1 27 O
0.98488609 0.83481055 0.32353831 1 28 O
0.31890114 0.33452379 0.32398323 1 29 O
0.31349539 0.82870270 0.32285565 1 30 O
0.48398961 0.08206288 0.32217954 1 31 O
0.47889431 0.58768108 0.32380373 1 32 O
0.14970576 0.08849226 0.32384184 1 33 O
0.14064006 0.57908434 0.33061774 1 34 O
0.81881295 0.08742401 0.32298078 1 35 O
0.82632325 0.58046103 0.31966453 1 36 O
0.80556140 0.40995125 0.30730123 2 37 Zn
0.81808251 0.92077639 0.30971394 2 38 Zn
0.15631146 0.41243614 0.30890418 2 39 Zn
0.15173369 0.92190085 0.30953667 2 40 Zn
0.48321306 0.42031540 0.30958369 2 41 Zn
0.48282577 0.91243237 0.30966780 2 42 Zn
0.65042614 0.16895873 0.30912557 2 43 Zn
0.65139078 0.66321556 0.30937877 2 44 Zn
0.31788811 0.16799215 0.30929222 2 45 Zn
0.30896266 0.66399747 0.30958059 2 46 Zn
0.98493168 0.17063307 0.30944646 2 47 Zn
0.98482982 0.67564721 0.30793648 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15527853 0.58635768 0.36963258 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 94
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.5766 D
Electric field for dipole correction = 0.000000 -0.000000 0.002094 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.7054 -117982.8109 -117982.8913 0.0778 -5.1614
Dipole moment in unit cell = -0.0000 0.0000 -16.7564 D
Electric field for dipole correction = 0.000000 -0.000000 0.004631 Ry/Bohr/e
siesta: 2 -117996.0349 -117981.6027 -117981.6906 1.8066 -2.9671
Dipole moment in unit cell = -0.0000 0.0000 -7.8889 D
Electric field for dipole correction = 0.000000 -0.000000 0.002180 Ry/Bohr/e
siesta: 3 -117982.6721 -117982.7928 -117982.8188 0.0850 -5.1298
Dipole moment in unit cell = -0.0000 0.0000 -7.9417 D
Electric field for dipole correction = 0.000000 -0.000000 0.002195 Ry/Bohr/e
siesta: 4 -117982.6675 -117982.7854 -117982.8605 0.0849 -5.1193
Dipole moment in unit cell = -0.0000 0.0000 -7.8817 D
Electric field for dipole correction = 0.000000 -0.000000 0.002179 Ry/Bohr/e
siesta: 5 -117982.6595 -117982.7817 -117982.8556 0.0827 -5.1239
Dipole moment in unit cell = -0.0000 0.0000 -7.6890 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 6 -117982.6381 -117982.7572 -117982.8326 0.0717 -5.1285
Dipole moment in unit cell = -0.0000 0.0000 -7.6923 D
Electric field for dipole correction = 0.000000 -0.000000 0.002126 Ry/Bohr/e
siesta: 7 -117982.6299 -117982.7451 -117982.8266 0.0662 -5.1243
Dipole moment in unit cell = -0.0000 0.0000 -7.6349 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 8 -117982.6232 -117982.6655 -117982.7472 0.0390 -5.0975
Dipole moment in unit cell = -0.0000 0.0000 -7.6432 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 9 -117982.6226 -117982.6593 -117982.7448 0.0371 -5.0975
Dipole moment in unit cell = -0.0000 0.0000 -7.5323 D
Electric field for dipole correction = 0.000000 -0.000000 0.002082 Ry/Bohr/e
siesta: 10 -117982.6239 -117982.6171 -117982.7018 0.0335 -5.1159
Dipole moment in unit cell = -0.0000 0.0000 -7.4862 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 11 -117982.6254 -117982.6004 -117982.6844 0.0233 -5.1235
Dipole moment in unit cell = -0.0000 0.0000 -7.5862 D
Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e
siesta: 12 -117982.6247 -117982.5975 -117982.6815 0.0181 -5.1142
Dipole moment in unit cell = -0.0000 0.0000 -7.5675 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 13 -117982.6248 -117982.5912 -117982.6728 0.0192 -5.1224
Dipole moment in unit cell = -0.0000 0.0000 -7.6301 D
Electric field for dipole correction = 0.000000 -0.000000 0.002109 Ry/Bohr/e
siesta: 14 -117982.6226 -117982.5908 -117982.6723 0.0101 -5.1175
Dipole moment in unit cell = -0.0000 0.0000 -7.6550 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 15 -117982.6185 -117982.5907 -117982.6711 0.0120 -5.1182
Dipole moment in unit cell = -0.0000 0.0000 -7.6750 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 16 -117982.6172 -117982.5916 -117982.6729 0.0090 -5.1182
Dipole moment in unit cell = -0.0000 0.0000 -7.7068 D
Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e
siesta: 17 -117982.6163 -117982.5940 -117982.6756 0.0029 -5.1166
Dipole moment in unit cell = -0.0000 0.0000 -7.6887 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 18 -117982.6161 -117982.5963 -117982.6779 0.0025 -5.1194
Dipole moment in unit cell = -0.0000 0.0000 -7.6667 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 19 -117982.6158 -117982.6004 -117982.6822 0.0034 -5.1226
Dipole moment in unit cell = -0.0000 0.0000 -7.6675 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 20 -117982.6157 -117982.6023 -117982.6844 0.0030 -5.1222
Dipole moment in unit cell = -0.0000 0.0000 -7.6597 D
Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e
siesta: 21 -117982.6157 -117982.6048 -117982.6869 0.0014 -5.1231
Dipole moment in unit cell = -0.0000 0.0000 -7.6633 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 22 -117982.6157 -117982.6045 -117982.6865 0.0012 -5.1224
Dipole moment in unit cell = -0.0000 0.0000 -7.6606 D
Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e
siesta: 23 -117982.6158 -117982.6046 -117982.6867 0.0011 -5.1224
Dipole moment in unit cell = -0.0000 0.0000 -7.6643 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 24 -117982.6158 -117982.6053 -117982.6873 0.0010 -5.1219
Dipole moment in unit cell = -0.0000 0.0000 -7.6633 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 25 -117982.6157 -117982.6069 -117982.6889 0.0009 -5.1218
Dipole moment in unit cell = -0.0000 0.0000 -7.6679 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 26 -117982.6158 -117982.6089 -117982.6909 0.0009 -5.1207
Dipole moment in unit cell = -0.0000 0.0000 -7.6660 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 27 -117982.6157 -117982.6090 -117982.6911 0.0008 -5.1210
Dipole moment in unit cell = -0.0000 0.0000 -7.6672 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 28 -117982.6157 -117982.6110 -117982.6931 0.0006 -5.1212
Dipole moment in unit cell = -0.0000 0.0000 -7.6670 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 29 -117982.6156 -117982.6116 -117982.6937 0.0007 -5.1210
Dipole moment in unit cell = -0.0000 0.0000 -7.6660 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 30 -117982.6157 -117982.6122 -117982.6942 0.0005 -5.1210
Dipole moment in unit cell = -0.0000 0.0000 -7.6656 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 31 -117982.6157 -117982.6132 -117982.6951 0.0004 -5.1211
Dipole moment in unit cell = -0.0000 0.0000 -7.6665 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: E_KS(eV) = -117982.6135
siesta: Atomic forces (eV/Ang):
1 -0.042458 0.045251 -0.003973
2 -0.064575 -0.191548 -0.015640
3 0.014158 0.257232 -0.145689
4 -0.110250 0.064217 -0.068689
5 -0.047443 0.217238 0.012568
6 -0.173010 0.095724 -0.212898
7 -0.150833 0.155004 0.176768
8 0.185788 -0.145426 0.020173
9 0.065444 -0.274786 -0.162223
10 -0.113259 -0.449357 -0.144346
11 -0.021395 0.063380 0.036372
12 -0.599081 0.041075 0.037148
13 0.191907 -0.056462 0.199560
14 0.027950 -0.111017 0.122537
15 0.133186 -0.419685 0.186513
16 0.208966 0.353491 0.021377
17 -0.193680 -0.001483 -0.063065
18 -0.127984 0.222797 0.067998
19 -0.036117 -0.114484 -0.066840
20 0.484870 -0.125814 -0.040575
21 -0.285910 0.077699 -0.056113
22 -0.331672 -0.011125 0.027953
23 0.130443 0.232997 0.136759
24 0.254629 -0.309974 -0.011428
25 -0.166165 0.029825 0.225837
26 0.031200 -0.030364 -0.039094
27 0.206043 0.025202 -0.000399
28 0.085217 0.193301 0.111288
29 0.018168 0.082398 -0.009641
30 -0.015008 0.179935 0.071614
31 0.058701 0.022253 -0.060600
32 0.212050 -0.064121 -0.000996
33 0.060964 -0.138166 -0.054351
34 -0.037692 0.047159 -0.885695
35 -0.022082 0.022355 0.029239
36 -0.279200 -0.051670 0.191673
37 0.104694 -0.011753 -0.344127
38 -0.094021 -0.119187 -0.045069
39 -0.146802 -0.001102 0.284152
40 -0.109673 -0.099080 0.156641
41 -0.025223 0.103477 0.076317
42 0.087562 0.049917 -0.006180
43 -0.045898 -0.053129 -0.018282
44 -0.091447 -0.033165 -0.084469
45 0.004543 0.174918 -0.027279
46 -0.002335 -0.207529 -0.125559
47 -0.058253 0.350177 0.024825
48 0.202255 0.023294 -0.222109
49 -0.038037 -0.044708 -0.694179
50 0.041825 0.002593 0.328674
51 0.059125 0.201525 0.381083
52 -0.023069 0.019777 0.303819
53 -0.006264 0.062152 0.357681
54 -0.027044 -0.044304 0.267912
55 0.036867 0.101402 0.500636
56 0.010963 -0.076993 0.575518
57 0.019434 0.124200 0.549803
58 0.234967 -0.002788 0.293762
59 -0.052576 0.092887 0.530050
60 -0.250356 -0.179902 0.851116
61 -0.028086 0.026104 0.097858
62 -0.113932 0.060843 0.122336
63 0.005300 0.010774 0.145992
64 0.067082 0.069406 0.060437
65 0.030507 0.044342 0.070270
66 0.048816 0.070190 -0.155343
67 0.105912 -0.143253 -0.126893
68 0.036415 0.048964 -0.017142
69 -0.049446 -0.136160 -0.082168
70 -0.013036 0.109478 -0.105086
71 -0.072453 -0.123704 -0.187834
72 -0.019581 -0.016991 0.008041
73 0.009755 0.008016 -0.054384
74 0.028126 0.002862 -0.000580
75 -0.000410 0.006991 -0.058317
76 -0.011674 0.010448 -0.023995
77 -0.004194 0.004072 -0.053713
78 -0.011948 -0.006065 -0.000425
79 -0.014950 0.021839 0.025861
80 -0.009497 -0.019651 0.014292
81 0.013026 0.027093 0.041060
82 0.003814 -0.018767 0.021050
83 0.001511 0.017255 0.004167
84 0.007177 -0.007647 -0.007097
85 -0.002505 0.016699 0.097370
86 -0.002131 0.044225 0.067408
87 0.004600 0.025477 0.108451
88 0.007233 0.040678 0.085758
89 -0.004220 0.024518 0.110287
90 -0.007748 0.047215 0.106379
91 0.006619 -0.019941 -0.119397
92 0.002210 -0.009226 -0.106127
93 -0.012055 -0.021825 -0.113506
94 -0.010051 -0.012278 -0.101752
95 0.004512 -0.019839 -0.108449
96 0.007362 -0.004553 -0.094769
97 -0.001558 0.025650 0.152683
98 -0.001806 0.019251 0.158243
99 0.000429 0.027692 0.156801
100 0.001066 0.020171 0.160181
101 0.001688 0.024008 0.150599
102 0.002144 0.017669 0.157306
103 0.004250 -0.016373 0.019522
104 0.004513 -0.019303 0.012513
105 -0.002216 -0.016450 0.014357
106 -0.002416 -0.019572 0.009382
107 -0.001801 -0.015172 0.019241
108 -0.000953 -0.018230 0.016907
109 0.000963 -0.171870 -0.166705
110 0.000448 -0.168636 -0.170633
111 0.001517 -0.170280 -0.168228
112 0.000846 -0.167290 -0.172044
113 -0.003485 -0.170444 -0.168535
114 -0.002072 -0.167768 -0.171935
115 -0.000521 0.067256 -0.205297
116 -0.002059 0.071954 -0.203961
117 -0.001809 0.066038 -0.201136
118 -0.001443 0.070487 -0.202690
119 0.002131 0.064447 -0.204465
120 0.001699 0.071335 -0.202804
121 -0.000403 0.067923 -0.342646
122 -0.000315 0.066008 -0.339377
123 0.000754 0.068977 -0.336610
124 0.000662 0.066790 -0.335912
125 -0.000461 0.067105 -0.349899
126 -0.000161 0.064871 -0.350450
127 -0.000078 -0.029961 -0.205329
128 0.000053 -0.030626 -0.207563
129 0.000145 -0.030748 -0.210228
130 -0.000031 -0.031020 -0.209793
131 -0.000072 -0.028830 -0.196961
132 -0.000104 -0.028842 -0.196008
133 0.736963 0.243026 0.311302
----------------------------------------
Tot 0.121670 0.432568 -0.962271
----------------------------------------
Max 0.885695
Res 0.162180 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.885695 constrained
Stress-tensor-Voigt (kbar): -17.95 -17.42 -8.55 0.06 -0.46 -0.17
(Free)E + p*V (eV/cell) -117934.2437
Target enthalpy (eV/cell) -117982.6954
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.850 -0.027 1.626 1.898 1.672 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.736 1.846 -0.025 1.645 1.879 1.648 -0.077 -0.133 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.741 1.853 -0.028 1.646 1.909 1.616 -0.070 -0.132 -0.079
0.006 0.005 0.004 0.005 0.006
4 6.768 1.798 -0.016 1.707 1.822 1.714 -0.089 -0.101 -0.092
0.007 0.006 0.004 0.004 0.005
5 6.734 1.852 -0.027 1.655 1.893 1.621 -0.077 -0.136 -0.075
0.006 0.006 0.004 0.006 0.006
6 6.758 1.849 -0.029 1.645 1.881 1.666 -0.080 -0.127 -0.074
0.007 0.005 0.004 0.005 0.007
7 6.787 1.873 -0.047 1.703 1.813 1.721 -0.098 -0.110 -0.100
0.007 0.006 0.005 0.006 0.009
8 6.749 1.851 -0.029 1.662 1.894 1.633 -0.080 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.760 1.789 -0.010 1.711 1.836 1.681 -0.086 -0.101 -0.084
0.003 0.004 0.003 0.006 0.008
10 6.736 1.847 -0.024 1.669 1.881 1.622 -0.076 -0.135 -0.076
0.006 0.006 0.004 0.006 0.006
11 6.741 1.849 -0.027 1.655 1.908 1.617 -0.076 -0.138 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.785 1.795 -0.013 1.681 1.851 1.710 -0.079 -0.103 -0.083
0.007 0.005 0.004 0.005 0.004
25 6.814 1.860 -0.044 1.755 1.762 1.756 -0.102 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
26 6.799 1.861 -0.042 1.745 1.752 1.757 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.804 1.870 -0.047 1.717 1.820 1.733 -0.105 -0.118 -0.099
0.009 0.006 0.006 0.006 0.006
28 6.800 1.859 -0.040 1.739 1.754 1.759 -0.094 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.802 1.859 -0.041 1.749 1.756 1.750 -0.100 -0.107 -0.097
0.006 0.008 0.006 0.008 0.006
30 6.798 1.857 -0.039 1.737 1.763 1.753 -0.096 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.751 1.747 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.792 1.857 -0.039 1.753 1.764 1.727 -0.099 -0.107 -0.096
0.007 0.007 0.005 0.007 0.006
33 6.794 1.861 -0.041 1.751 1.752 1.740 -0.098 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
34 6.768 1.828 -0.028 1.773 1.709 1.757 -0.101 -0.092 -0.107
0.006 0.004 0.007 0.005 0.006
35 6.803 1.860 -0.042 1.752 1.760 1.748 -0.099 -0.109 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.821 1.862 -0.048 1.739 1.836 1.725 -0.105 -0.119 -0.103
0.007 0.006 0.006 0.006 0.009
49 6.839 1.856 -0.046 1.779 1.761 1.773 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.043 1.769 1.745 1.774 -0.105 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.769 1.752 1.765 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.820 1.855 -0.042 1.767 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.855 -0.041 1.757 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.855 -0.041 1.756 1.762 1.758 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.768 1.752 1.768 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.806 1.856 -0.040 1.760 1.748 1.757 -0.101 -0.106 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.147 0.351 0.226 1.965 1.977 1.968 1.978 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.226 0.224
14 11.137 0.315 0.252 1.960 1.970 1.961 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.234
15 11.167 0.422 0.224 1.966 1.982 1.967 1.989 1.964 0.011
0.006 0.003 0.003 0.010 0.234 0.179 0.207
16 11.136 0.336 0.237 1.955 1.979 1.967 1.977 1.968 0.010
0.007 0.010 0.008 0.010 0.215 0.226 0.230
17 11.135 0.335 0.238 1.964 1.977 1.968 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.223 0.226 0.222
18 11.121 0.311 0.254 1.953 1.976 1.966 1.975 1.961 0.011
0.008 0.010 0.008 0.010 0.221 0.229 0.227
19 11.130 0.320 0.249 1.950 1.975 1.960 1.973 1.955 0.011
0.009 0.011 0.010 0.012 0.231 0.234 0.231
20 11.133 0.313 0.250 1.970 1.975 1.972 1.976 1.952 0.009
0.007 0.010 0.008 0.010 0.225 0.233 0.223
21 11.135 0.327 0.246 1.944 1.974 1.965 1.973 1.963 0.011
0.009 0.011 0.009 0.011 0.234 0.235 0.224
22 11.129 0.074 0.413 1.976 1.977 1.982 1.974 1.978 0.006
0.006 0.004 0.005 0.006 0.249 0.242 0.237
23 11.136 0.326 0.244 1.950 1.972 1.966 1.972 1.962 0.010
0.009 0.011 0.009 0.011 0.231 0.235 0.226
24 11.155 0.425 0.220 1.967 1.987 1.967 1.983 1.965 0.010
0.003 0.003 0.006 0.011 0.213 0.172 0.223
37 11.183 0.276 0.289 1.975 1.980 1.969 1.976 1.974 0.005
0.004 0.006 0.005 0.006 0.234 0.243 0.242
38 11.181 0.365 0.221 1.974 1.978 1.973 1.979 1.975 0.006
0.006 0.007 0.005 0.006 0.233 0.224 0.229
39 11.199 0.360 0.236 1.975 1.979 1.972 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.220 0.228 0.245
40 11.189 0.371 0.217 1.973 1.978 1.973 1.980 1.976 0.006
0.006 0.008 0.005 0.006 0.235 0.226 0.230
41 11.190 0.362 0.224 1.976 1.978 1.974 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.235
42 11.177 0.367 0.218 1.974 1.980 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.223 0.229
43 11.184 0.365 0.221 1.975 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.234
44 11.195 0.389 0.207 1.976 1.980 1.974 1.980 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.228 0.228
45 11.191 0.375 0.217 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.222 0.234
46 11.199 0.391 0.211 1.978 1.978 1.973 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.236 0.222 0.225
47 11.193 0.376 0.215 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.236
48 11.186 0.342 0.245 1.977 1.976 1.972 1.980 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.229 0.222
61 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.159 0.321 0.241 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.225 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
64 11.171 0.331 0.237 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.234
65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.232 0.229 0.233
66 11.180 0.331 0.239 1.976 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.231 0.234 0.234
67 11.174 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.227
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.168 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.227
70 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.176 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.130 0.467 0.034 0.174 0.278 0.154 0.124 0.060 0.145
0.155 0.129 0.104 0.143 0.162
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1557 MB
siesta: ==============================
Begin CG move = 94
==============================
outcoor: Atomic coordinates (fractional):
0.48731405 0.42037561 0.37786505 1 1 O
0.48090386 0.92107552 0.37402133 1 2 O
0.98627144 0.15143692 0.38209571 1 3 O
0.99097519 0.65258917 0.37783976 1 4 O
0.65577067 0.16940439 0.37547375 1 5 O
0.63611361 0.67856992 0.38276312 1 6 O
0.82806537 0.42483300 0.37729051 1 7 O
0.81790332 0.91180804 0.37588671 1 8 O
0.14555231 0.43155046 0.37873919 1 9 O
0.15168905 0.91290280 0.37697503 1 10 O
0.31812723 0.17240594 0.37608790 1 11 O
0.30666998 0.66212316 0.37792834 1 12 O
0.65167064 0.33762205 0.36688069 2 13 Zn
0.64852646 0.83706025 0.36567269 2 14 Zn
0.99230175 0.31879617 0.38383785 2 15 Zn
0.98502547 0.82865186 0.36713567 2 16 Zn
0.31844780 0.34010486 0.36763087 2 17 Zn
0.31777485 0.82923276 0.36672615 2 18 Zn
0.48543337 0.08889021 0.36582069 2 19 Zn
0.48213313 0.58742129 0.36777092 2 20 Zn
0.15693947 0.07912092 0.36779062 2 21 Zn
-0.05186369 0.49253641 0.34682648 2 22 Zn
0.81888220 0.07891583 0.36635636 2 23 Zn
0.80105709 0.59705453 0.38694450 2 24 Zn
0.64683394 0.33430154 0.32355248 1 25 O
0.65237527 0.83093886 0.32281673 1 26 O
0.98190382 0.34189922 0.32293552 1 27 O
0.98520333 0.83571844 0.32361574 1 28 O
0.31895122 0.33422734 0.32387870 1 29 O
0.31362430 0.82943692 0.32290905 1 30 O
0.48418040 0.08172926 0.32222714 1 31 O
0.47933838 0.58745165 0.32384394 1 32 O
0.14979052 0.08809946 0.32376583 1 33 O
0.14016187 0.57904974 0.33046560 1 34 O
0.81888842 0.08769469 0.32302072 1 35 O
0.82539255 0.58082775 0.31984845 1 36 O
0.80580375 0.41031583 0.30718550 2 37 Zn
0.81794276 0.92060435 0.30964340 2 38 Zn
0.15612674 0.41242075 0.30906834 2 39 Zn
0.15147818 0.92170473 0.30960217 2 40 Zn
0.48293125 0.42052092 0.30963819 2 41 Zn
0.48298666 0.91256307 0.30961195 2 42 Zn
0.65017201 0.16876632 0.30908746 2 43 Zn
0.65107420 0.66361048 0.30927987 2 44 Zn
0.31791762 0.16754992 0.30929560 2 45 Zn
0.30910020 0.66407610 0.30950941 2 46 Zn
0.98488421 0.17128665 0.30943661 2 47 Zn
0.98579268 0.67525967 0.30790416 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15532718 0.58650495 0.37022408 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 95
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.5095 D
Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.6599 -117982.5386 -117982.6205 0.0489 -5.1134
Dipole moment in unit cell = -0.0000 0.0000 -9.5752 D
Electric field for dipole correction = 0.000000 -0.000000 0.002647 Ry/Bohr/e
siesta: 2 -117984.5013 -117982.4918 -117982.5762 1.6085 -4.4893
Dipole moment in unit cell = -0.0000 0.0000 -7.5989 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 3 -117982.6539 -117982.5428 -117982.5886 0.0300 -5.1099
Dipole moment in unit cell = -0.0000 0.0000 -7.6116 D
Electric field for dipole correction = 0.000000 -0.000000 0.002104 Ry/Bohr/e
siesta: 4 -117982.6536 -117982.5444 -117982.6275 0.0295 -5.1099
Dipole moment in unit cell = -0.0000 0.0000 -7.6200 D
Electric field for dipole correction = 0.000000 -0.000000 0.002106 Ry/Bohr/e
siesta: 5 -117982.6514 -117982.5674 -117982.6504 0.0241 -5.1243
Dipole moment in unit cell = -0.0000 0.0000 -7.6685 D
Electric field for dipole correction = 0.000000 -0.000000 0.002120 Ry/Bohr/e
siesta: 6 -117982.6515 -117982.5742 -117982.6553 0.0199 -5.1239
Dipole moment in unit cell = -0.0000 0.0000 -7.7248 D
Electric field for dipole correction = 0.000000 -0.000000 0.002135 Ry/Bohr/e
siesta: 7 -117982.6517 -117982.5863 -117982.6662 0.0170 -5.1211
Dipole moment in unit cell = -0.0000 0.0000 -7.7440 D
Electric field for dipole correction = 0.000000 -0.000000 0.002140 Ry/Bohr/e
siesta: 8 -117982.6527 -117982.6090 -117982.6877 0.0170 -5.1232
Dipole moment in unit cell = -0.0000 0.0000 -7.6846 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 9 -117982.6505 -117982.6224 -117982.7006 0.0185 -5.1265
Dipole moment in unit cell = -0.0000 0.0000 -7.7036 D
Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e
siesta: 10 -117982.6492 -117982.6266 -117982.7076 0.0089 -5.1223
Dipole moment in unit cell = -0.0000 0.0000 -7.7032 D
Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e
siesta: 11 -117982.6489 -117982.6324 -117982.7138 0.0043 -5.1214
Dipole moment in unit cell = -0.0000 0.0000 -7.7052 D
Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e
siesta: 12 -117982.6491 -117982.6345 -117982.7159 0.0048 -5.1200
Dipole moment in unit cell = -0.0000 0.0000 -7.6546 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: 13 -117982.6481 -117982.6401 -117982.7212 0.0100 -5.1228
Dipole moment in unit cell = -0.0000 0.0000 -7.6497 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 14 -117982.6481 -117982.6413 -117982.7232 0.0073 -5.1220
Dipole moment in unit cell = -0.0000 0.0000 -7.6442 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 15 -117982.6480 -117982.6436 -117982.7254 0.0018 -5.1206
Dipole moment in unit cell = -0.0000 0.0000 -7.6521 D
Electric field for dipole correction = 0.000000 -0.000000 0.002115 Ry/Bohr/e
siesta: 16 -117982.6481 -117982.6437 -117982.7254 0.0025 -5.1199
Dipole moment in unit cell = -0.0000 0.0000 -7.6605 D
Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e
siesta: 17 -117982.6479 -117982.6450 -117982.7265 0.0018 -5.1190
Dipole moment in unit cell = -0.0000 0.0000 -7.6640 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 18 -117982.6480 -117982.6453 -117982.7267 0.0015 -5.1185
Dipole moment in unit cell = -0.0000 0.0000 -7.6642 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 19 -117982.6479 -117982.6456 -117982.7270 0.0010 -5.1188
Dipole moment in unit cell = -0.0000 0.0000 -7.6639 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 20 -117982.6479 -117982.6457 -117982.7270 0.0007 -5.1189
Dipole moment in unit cell = -0.0000 0.0000 -7.6616 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 21 -117982.6479 -117982.6453 -117982.7267 0.0005 -5.1191
Dipole moment in unit cell = -0.0000 0.0000 -7.6617 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: E_KS(eV) = -117982.6454
siesta: Atomic forces (eV/Ang):
1 -0.026903 0.104722 -0.021247
2 -0.034112 -0.102295 -0.005378
3 0.033379 0.352660 -0.100494
4 -0.053641 -0.108721 -0.110139
5 -0.073445 0.092527 0.017865
6 0.007792 -0.029190 -0.122174
7 0.024902 0.045201 0.307521
8 0.134855 -0.040368 0.025639
9 -0.034415 -0.051496 -0.191735
10 -0.089903 -0.179805 -0.100335
11 -0.038601 -0.021214 0.009563
12 -0.222753 -0.072775 0.003967
13 0.080002 -0.011883 0.118317
14 0.058137 -0.075028 0.058395
15 0.076685 -0.113681 0.145753
16 0.095176 -0.019501 0.031645
17 -0.126698 -0.061121 -0.022917
18 -0.063687 0.118468 0.051005
19 -0.064574 -0.058404 -0.043087
20 0.212973 -0.035278 0.014456
21 -0.195424 0.039469 -0.024250
22 -0.235908 0.034888 0.113460
23 0.099685 0.146589 0.109721
24 0.145370 -0.099315 -0.075871
25 -0.061992 0.021781 0.163923
26 0.032835 -0.077049 -0.012933
27 0.062721 0.080638 0.018139
28 0.014578 0.013852 0.026510
29 0.014192 0.079713 0.032972
30 -0.002263 0.010230 0.037188
31 0.040267 0.057888 -0.061870
32 0.125346 0.014862 -0.009701
33 0.027213 -0.071355 -0.023934
34 0.018850 0.048887 -0.617227
35 -0.027854 -0.019010 -0.015020
36 -0.130846 -0.040133 0.112470
37 0.040524 -0.052089 -0.110701
38 -0.052682 -0.034213 -0.000677
39 -0.069128 0.014935 0.133772
40 -0.050448 -0.049260 0.075228
41 0.019379 0.046504 0.017022
42 0.053062 0.026734 0.011923
43 -0.010315 0.003138 0.018254
44 -0.041114 -0.054897 -0.026787
45 0.010371 0.130065 -0.037070
46 0.017364 -0.153756 -0.040086
47 -0.026181 0.148123 0.018490
48 0.003350 0.066764 -0.132192
49 -0.027147 -0.038202 -0.740040
50 0.040444 0.000129 0.311380
51 0.053616 0.204720 0.416751
52 -0.023232 0.009691 0.310287
53 -0.002680 0.070561 0.362667
54 -0.024591 -0.045920 0.247261
55 0.037838 0.098382 0.494832
56 0.008514 -0.072650 0.557976
57 0.012672 0.127793 0.543409
58 0.230103 -0.000771 0.304176
59 -0.046024 0.084654 0.528312
60 -0.245917 -0.174083 0.856472
61 -0.022805 0.030108 0.096006
62 -0.115239 0.066435 0.113061
63 -0.000716 0.015180 0.139343
64 0.067244 0.054233 0.052270
65 0.031236 0.042478 0.076751
66 0.051075 0.048287 -0.160024
67 0.099368 -0.138781 -0.114839
68 0.029099 0.060206 -0.021018
69 -0.026870 -0.138763 -0.088244
70 -0.005366 0.118431 -0.109635
71 -0.089341 -0.125356 -0.187341
72 -0.020838 -0.012972 -0.001626
73 0.009022 0.007088 -0.052560
74 0.027866 0.002995 0.006766
75 0.000865 0.005989 -0.057579
76 -0.010984 0.012786 -0.021319
77 -0.004765 0.003483 -0.054865
78 -0.012278 -0.002698 0.001403
79 -0.013960 0.021616 0.022139
80 -0.008424 -0.021025 0.016336
81 0.009603 0.027983 0.040863
82 0.002189 -0.020281 0.023472
83 0.003959 0.017951 0.007549
84 0.007644 -0.008462 -0.003589
85 -0.001385 0.016732 0.097364
86 -0.000413 0.044792 0.064769
87 0.003986 0.026509 0.109031
88 0.006862 0.040673 0.083226
89 -0.004680 0.023726 0.109117
90 -0.009110 0.047808 0.103638
91 0.007781 -0.021377 -0.118093
92 0.002499 -0.007804 -0.106195
93 -0.010934 -0.023903 -0.116133
94 -0.009821 -0.011523 -0.103355
95 0.002276 -0.021045 -0.108362
96 0.006839 -0.003569 -0.095961
97 -0.001416 0.025297 0.152216
98 -0.001725 0.019272 0.158602
99 0.000201 0.027597 0.156704
100 0.000719 0.020072 0.161018
101 0.001780 0.024109 0.150906
102 0.002437 0.017556 0.158321
103 0.004057 -0.015990 0.020089
104 0.004426 -0.019564 0.013007
105 -0.001793 -0.016264 0.014504
106 -0.002275 -0.019915 0.009740
107 -0.002028 -0.014904 0.019120
108 -0.001035 -0.018653 0.017165
109 0.000693 -0.171500 -0.166557
110 0.000209 -0.168759 -0.170800
111 0.001639 -0.169905 -0.167960
112 0.001025 -0.167483 -0.172126
113 -0.003335 -0.170079 -0.168436
114 -0.002029 -0.167771 -0.172378
115 -0.000263 0.067081 -0.205132
116 -0.001920 0.072112 -0.203995
117 -0.001978 0.065911 -0.201226
118 -0.001521 0.070646 -0.202779
119 0.002032 0.064286 -0.204105
120 0.001638 0.071394 -0.202722
121 -0.000322 0.067937 -0.342635
122 -0.000244 0.065931 -0.339234
123 0.000729 0.069002 -0.336559
124 0.000633 0.066730 -0.335768
125 -0.000489 0.067097 -0.349918
126 -0.000222 0.064807 -0.350333
127 -0.000072 -0.029947 -0.205411
128 0.000066 -0.030647 -0.207620
129 0.000141 -0.030721 -0.210303
130 -0.000032 -0.031034 -0.209853
131 -0.000074 -0.028820 -0.197046
132 -0.000115 -0.028869 -0.196066
133 0.459614 0.145894 0.096240
----------------------------------------
Tot 0.190352 0.300940 -0.788108
----------------------------------------
Max 0.856472
Res 0.134778 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.617227 constrained
Stress-tensor-Voigt (kbar): -17.97 -17.24 -8.48 -0.12 -0.50 -0.21
(Free)E + p*V (eV/cell) -117934.5468
Target enthalpy (eV/cell) -117982.7268
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.850 -0.028 1.626 1.898 1.672 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.645 1.880 1.649 -0.077 -0.133 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.743 1.853 -0.028 1.645 1.909 1.619 -0.070 -0.132 -0.079
0.006 0.005 0.004 0.005 0.006
4 6.762 1.798 -0.014 1.704 1.822 1.708 -0.088 -0.100 -0.090
0.007 0.005 0.004 0.003 0.005
5 6.734 1.852 -0.027 1.655 1.892 1.623 -0.076 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.759 1.850 -0.030 1.643 1.882 1.668 -0.080 -0.128 -0.075
0.007 0.005 0.004 0.005 0.007
7 6.788 1.872 -0.047 1.704 1.815 1.721 -0.098 -0.110 -0.100
0.007 0.006 0.005 0.006 0.009
8 6.749 1.851 -0.029 1.663 1.892 1.634 -0.081 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.757 1.790 -0.010 1.705 1.837 1.681 -0.084 -0.101 -0.084
0.003 0.004 0.003 0.006 0.008
10 6.739 1.847 -0.025 1.671 1.881 1.624 -0.077 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.739 1.849 -0.027 1.654 1.905 1.618 -0.076 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.785 1.795 -0.013 1.680 1.848 1.715 -0.078 -0.102 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.811 1.860 -0.044 1.754 1.760 1.755 -0.101 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
26 6.799 1.861 -0.042 1.746 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.806 1.870 -0.048 1.716 1.821 1.735 -0.104 -0.119 -0.099
0.009 0.006 0.006 0.006 0.006
28 6.799 1.859 -0.040 1.742 1.753 1.757 -0.095 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.803 1.859 -0.041 1.748 1.757 1.751 -0.100 -0.108 -0.097
0.006 0.008 0.006 0.008 0.006
30 6.797 1.857 -0.039 1.738 1.761 1.752 -0.096 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.041 1.752 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.792 1.857 -0.039 1.753 1.763 1.729 -0.099 -0.107 -0.096
0.007 0.007 0.005 0.007 0.006
33 6.794 1.861 -0.041 1.751 1.753 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.006 0.007 0.006
34 6.762 1.831 -0.029 1.773 1.701 1.755 -0.101 -0.089 -0.107
0.006 0.004 0.007 0.005 0.006
35 6.802 1.860 -0.042 1.753 1.758 1.748 -0.100 -0.109 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.818 1.863 -0.048 1.738 1.837 1.722 -0.105 -0.120 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.780 1.760 1.774 -0.110 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.043 1.768 1.746 1.773 -0.105 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.752 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.767 1.755 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.855 -0.041 1.757 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.762 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.043 1.769 1.751 1.768 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.807 1.856 -0.040 1.761 1.747 1.757 -0.102 -0.106 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.144 0.348 0.228 1.965 1.978 1.968 1.978 1.958 0.009
0.008 0.009 0.007 0.009 0.229 0.227 0.224
14 11.135 0.312 0.253 1.960 1.970 1.961 1.971 1.955 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.234
15 11.169 0.427 0.222 1.966 1.982 1.967 1.990 1.964 0.011
0.006 0.003 0.003 0.010 0.234 0.178 0.206
16 11.131 0.330 0.240 1.955 1.979 1.966 1.976 1.966 0.010
0.007 0.010 0.008 0.010 0.216 0.227 0.230
17 11.135 0.333 0.239 1.964 1.977 1.968 1.978 1.958 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.223
18 11.117 0.305 0.257 1.952 1.976 1.965 1.974 1.961 0.011
0.008 0.010 0.008 0.010 0.222 0.230 0.227
19 11.131 0.322 0.248 1.950 1.975 1.960 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.231
20 11.135 0.316 0.248 1.971 1.974 1.972 1.976 1.953 0.009
0.007 0.010 0.007 0.010 0.225 0.233 0.223
21 11.138 0.330 0.244 1.946 1.974 1.966 1.973 1.963 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.224
22 11.128 0.074 0.413 1.976 1.977 1.982 1.973 1.978 0.006
0.006 0.004 0.005 0.006 0.249 0.242 0.237
23 11.136 0.325 0.245 1.951 1.972 1.966 1.972 1.963 0.010
0.009 0.011 0.009 0.011 0.231 0.235 0.226
24 11.155 0.427 0.218 1.968 1.987 1.968 1.983 1.966 0.010
0.004 0.003 0.006 0.011 0.212 0.170 0.224
37 11.187 0.282 0.285 1.976 1.980 1.969 1.977 1.974 0.005
0.004 0.006 0.005 0.006 0.234 0.242 0.242
38 11.180 0.364 0.221 1.974 1.979 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.199 0.357 0.237 1.975 1.979 1.972 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.220 0.229 0.245
40 11.187 0.367 0.220 1.973 1.978 1.972 1.979 1.976 0.006
0.006 0.008 0.005 0.006 0.235 0.226 0.230
41 11.189 0.360 0.225 1.975 1.978 1.974 1.979 1.974 0.005
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.176 0.363 0.220 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.231 0.223 0.230
43 11.185 0.367 0.220 1.975 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.234
44 11.194 0.386 0.208 1.976 1.980 1.974 1.980 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.228 0.228
45 11.190 0.375 0.217 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.222 0.234
46 11.202 0.397 0.208 1.978 1.978 1.973 1.977 1.973 0.006
0.006 0.009 0.006 0.006 0.236 0.222 0.225
47 11.192 0.375 0.215 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.226 0.229 0.236
48 11.192 0.349 0.241 1.977 1.977 1.972 1.980 1.974 0.006
0.006 0.007 0.006 0.005 0.240 0.230 0.223
61 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.159 0.321 0.241 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.229 0.225 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
64 11.171 0.331 0.237 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.234
65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.180 0.332 0.239 1.976 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.231 0.234 0.234
67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.227
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.168 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.227
70 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.175 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.137 0.476 0.034 0.174 0.281 0.156 0.124 0.060 0.144
0.154 0.127 0.102 0.142 0.163
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 32. Mean atomic displacement = 0.0232
* Maximum dynamic memory allocated = 1561 MB
siesta: ==============================
Begin CG move = 95
==============================
outcoor: Atomic coordinates (fractional):
0.48712758 0.42153824 0.37773212 1 1 O
0.48088196 0.92064404 0.37397224 1 2 O
0.98664366 0.15553676 0.38195949 1 3 O
0.99084502 0.65020918 0.37748211 1 4 O
0.65479827 0.16944044 0.37550119 1 5 O
0.63728849 0.67760745 0.38260169 1 6 O
0.82865708 0.42452591 0.37848005 1 7 O
0.81934685 0.91178445 0.37594054 1 8 O
0.14471359 0.43227913 0.37821469 1 9 O
0.15050424 0.91243293 0.37674823 1 10 O
0.31751509 0.17181382 0.37611092 1 11 O
0.30575919 0.66092113 0.37776436 1 12 O
0.65199987 0.33749131 0.36704715 2 13 Zn
0.64937470 0.83644952 0.36574978 2 14 Zn
0.99301340 0.31928809 0.38423296 2 15 Zn
0.98538952 0.82650538 0.36725738 2 16 Zn
0.31747017 0.33925469 0.36770546 2 17 Zn
0.31731928 0.82988900 0.36679952 2 18 Zn
0.48451521 0.08868471 0.36573372 2 19 Zn
0.48299081 0.58747947 0.36785658 2 20 Zn
0.15492579 0.07962792 0.36781549 2 21 Zn
-0.05572856 0.49242731 0.34721843 2 22 Zn
0.81992470 0.07992558 0.36662690 2 23 Zn
0.80294804 0.59677068 0.38694970 2 24 Zn
0.64676234 0.33430427 0.32383178 1 25 O
0.65273129 0.82987152 0.32286567 1 26 O
0.98140688 0.34302591 0.32294936 1 27 O
0.98502113 0.83493578 0.32358705 1 28 O
0.31902697 0.33512405 0.32403946 1 29 O
0.31347832 0.82879658 0.32292281 1 30 O
0.48434768 0.08249621 0.32207079 1 31 O
0.48000565 0.58778920 0.32378739 1 32 O
0.14994678 0.08794058 0.32379771 1 33 O
0.14079530 0.57945568 0.32951913 1 34 O
0.81856979 0.08728522 0.32295499 1 35 O
0.82515296 0.58016356 0.31986812 1 36 O
0.80592284 0.40956273 0.30710226 2 37 Zn
0.81761645 0.92051223 0.30971120 2 38 Zn
0.15569988 0.41254948 0.30914515 2 39 Zn
0.15128474 0.92152163 0.30967159 2 40 Zn
0.48337723 0.42067385 0.30961508 2 41 Zn
0.48329564 0.91263870 0.30968774 2 42 Zn
0.65032994 0.16897842 0.30915714 2 43 Zn
0.65102253 0.66280633 0.30932907 2 44 Zn
0.31797990 0.16897249 0.30922651 2 45 Zn
0.30911827 0.66282888 0.30950790 2 46 Zn
0.98470055 0.17177476 0.30947906 2 47 Zn
0.98488026 0.67614692 0.30770120 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15931908 0.58747136 0.36981626 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 96
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3065 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.7643 -117982.6895 -117982.7709 0.0945 -5.1290
Dipole moment in unit cell = -0.0000 0.0000 -23.5961 D
Electric field for dipole correction = 0.000000 -0.000000 0.006522 Ry/Bohr/e
siesta: 2 -118018.9883 -117980.8538 -117980.9471 1.8260 -2.5914
Dipole moment in unit cell = -0.0000 0.0000 -7.5535 D
Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e
siesta: 3 -117982.7331 -117982.6786 -117982.7549 0.0547 -5.1122
Dipole moment in unit cell = -0.0000 0.0000 -7.6612 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: 4 -117982.7280 -117982.6720 -117982.7591 0.0564 -5.1024
Dipole moment in unit cell = -0.0000 0.0000 -7.6941 D
Electric field for dipole correction = 0.000000 -0.000000 0.002127 Ry/Bohr/e
siesta: 5 -117982.7258 -117982.6679 -117982.7511 0.0563 -5.0990
Dipole moment in unit cell = -0.0000 0.0000 -7.4957 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 6 -117982.7161 -117982.6618 -117982.7436 0.0490 -5.1210
Dipole moment in unit cell = -0.0000 0.0000 -7.3717 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 7 -117982.7154 -117982.6621 -117982.7472 0.0438 -5.1335
Dipole moment in unit cell = -0.0000 0.0000 -7.4696 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: 8 -117982.7154 -117982.6562 -117982.7443 0.0389 -5.1231
Dipole moment in unit cell = -0.0000 0.0000 -7.4877 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 9 -117982.7140 -117982.6571 -117982.7426 0.0438 -5.1191
Dipole moment in unit cell = -0.0000 0.0000 -7.4619 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 10 -117982.7128 -117982.6578 -117982.7445 0.0231 -5.1200
Dipole moment in unit cell = -0.0000 0.0000 -7.4725 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: 11 -117982.7135 -117982.6560 -117982.7433 0.0201 -5.1171
Dipole moment in unit cell = -0.0000 0.0000 -7.6675 D
Electric field for dipole correction = 0.000000 -0.000000 0.002119 Ry/Bohr/e
siesta: 12 -117982.7125 -117982.6586 -117982.7456 0.0125 -5.0957
Dipole moment in unit cell = -0.0000 0.0000 -7.6894 D
Electric field for dipole correction = 0.000000 -0.000000 0.002125 Ry/Bohr/e
siesta: 13 -117982.7125 -117982.6600 -117982.7437 0.0072 -5.0930
Dipole moment in unit cell = -0.0000 0.0000 -7.6455 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 14 -117982.7113 -117982.6664 -117982.7499 0.0083 -5.1025
Dipole moment in unit cell = -0.0000 0.0000 -7.5989 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 15 -117982.7106 -117982.6732 -117982.7567 0.0124 -5.1112
Dipole moment in unit cell = -0.0000 0.0000 -7.5718 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: 16 -117982.7101 -117982.6782 -117982.7622 0.0047 -5.1159
Dipole moment in unit cell = -0.0000 0.0000 -7.5866 D
Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e
siesta: 17 -117982.7100 -117982.6790 -117982.7636 0.0028 -5.1142
Dipole moment in unit cell = -0.0000 0.0000 -7.5676 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 18 -117982.7095 -117982.6857 -117982.7701 0.0027 -5.1164
Dipole moment in unit cell = -0.0000 0.0000 -7.5990 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 19 -117982.7092 -117982.6907 -117982.7757 0.0028 -5.1112
Dipole moment in unit cell = -0.0000 0.0000 -7.6020 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: 20 -117982.7091 -117982.6921 -117982.7768 0.0016 -5.1106
Dipole moment in unit cell = -0.0000 0.0000 -7.5885 D
Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e
siesta: 21 -117982.7091 -117982.6944 -117982.7791 0.0011 -5.1123
Dipole moment in unit cell = -0.0000 0.0000 -7.5866 D
Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e
siesta: 22 -117982.7092 -117982.6948 -117982.7797 0.0008 -5.1126
Dipole moment in unit cell = -0.0000 0.0000 -7.5917 D
Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e
siesta: 23 -117982.7094 -117982.7001 -117982.7850 0.0007 -5.1116
Dipole moment in unit cell = -0.0000 0.0000 -7.5868 D
Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e
siesta: 24 -117982.7094 -117982.7009 -117982.7856 0.0006 -5.1122
Dipole moment in unit cell = -0.0000 0.0000 -7.5852 D
Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e
siesta: 25 -117982.7094 -117982.7017 -117982.7863 0.0006 -5.1124
Dipole moment in unit cell = -0.0000 0.0000 -7.5886 D
Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e
siesta: 26 -117982.7094 -117982.7026 -117982.7873 0.0003 -5.1118
Dipole moment in unit cell = -0.0000 0.0000 -7.5869 D
Electric field for dipole correction = 0.000000 -0.000000 0.002097 Ry/Bohr/e
siesta: E_KS(eV) = -117982.7029
siesta: Atomic forces (eV/Ang):
1 -0.080207 -0.197575 -0.018060
2 0.060640 -0.098462 -0.012447
3 -0.049143 -0.382607 -0.103907
4 0.345506 0.036100 -0.181466
5 -0.008429 -0.004138 0.003197
6 0.081998 0.010076 -0.064425
7 -0.130572 -0.049498 0.085099
8 0.040507 0.021608 -0.015655
9 0.091147 -0.007552 -0.170625
10 -0.015657 -0.040591 -0.073537
11 -0.070547 -0.023882 0.026176
12 0.700481 0.599931 0.187273
13 0.029207 0.102114 0.235319
14 0.049660 0.073077 0.039573
15 0.105422 0.378051 0.106835
16 -0.049037 0.195058 -0.056929
17 0.065388 0.086281 -0.027513
18 -0.008920 -0.059352 0.012893
19 0.068874 -0.052964 -0.029367
20 0.138097 0.052450 -0.093322
21 -0.264342 -0.108070 -0.045250
22 -0.077197 0.068803 -0.007358
23 -0.041468 -0.040412 0.163451
24 0.028089 0.019574 0.096115
25 -0.019579 0.047558 0.070805
26 -0.005098 0.027523 -0.002158
27 0.052277 0.003246 0.050453
28 -0.001710 0.168064 0.089508
29 0.028980 0.049557 -0.029689
30 0.043070 0.075210 0.033400
31 -0.030006 -0.008825 -0.021785
32 0.091182 -0.071119 0.052875
33 0.008296 0.006872 -0.062228
34 0.016510 0.078080 -0.235468
35 0.044990 0.056322 0.069294
36 -0.118766 0.004004 0.080087
37 -0.017863 -0.018090 -0.074113
38 -0.001001 -0.062190 -0.019895
39 -0.104784 0.060469 0.110475
40 -0.016932 -0.052041 0.060810
41 -0.024635 0.033566 0.066074
42 0.003800 -0.010620 0.012324
43 0.000510 0.019646 -0.017135
44 0.009808 0.042124 -0.089304
45 -0.028852 0.143090 0.019515
46 -0.008644 0.024623 -0.079749
47 0.002872 0.068721 0.032969
48 0.083927 -0.052319 -0.078121
49 -0.040858 -0.041813 -0.780832
50 0.038716 -0.002092 0.323284
51 0.056508 0.176491 0.402898
52 -0.027934 0.014671 0.324862
53 0.008163 0.060495 0.374438
54 -0.018567 -0.042393 0.270640
55 0.040599 0.115391 0.505246
56 0.017229 -0.083670 0.554955
57 0.011601 0.136783 0.559121
58 0.203008 0.000394 0.209068
59 -0.047543 0.099576 0.521473
60 -0.227698 -0.176997 0.815058
61 -0.023440 0.023925 0.105743
62 -0.116710 0.076200 0.110691
63 0.003622 0.006586 0.150056
64 0.057132 0.076123 0.054950
65 0.027312 0.033039 0.086337
66 0.060751 0.044540 -0.135443
67 0.078137 -0.127298 -0.117300
68 0.029361 0.047103 -0.000524
69 -0.006032 -0.133599 -0.089618
70 -0.004659 0.123612 -0.108409
71 -0.089043 -0.132505 -0.200074
72 -0.021670 -0.015499 0.008472
73 0.009081 0.008090 -0.054762
74 0.027789 0.000579 0.004447
75 0.000136 0.007886 -0.058019
76 -0.008993 0.009464 -0.026118
77 -0.004050 0.005235 -0.055340
78 -0.014294 -0.002168 -0.005351
79 -0.010719 0.020469 0.019542
80 -0.008242 -0.018773 0.009782
81 0.006816 0.027279 0.036819
82 0.001938 -0.019884 0.018802
83 0.003435 0.018497 0.008220
84 0.007684 -0.008227 -0.008113
85 -0.001565 0.017718 0.098381
86 0.000952 0.044738 0.066485
87 0.003695 0.027273 0.108634
88 0.006245 0.040758 0.088127
89 -0.004186 0.023259 0.110109
90 -0.009842 0.047890 0.106227
91 0.007432 -0.020122 -0.114768
92 0.002999 -0.009546 -0.104247
93 -0.009613 -0.023563 -0.116040
94 -0.009551 -0.012576 -0.101370
95 0.001300 -0.019793 -0.108348
96 0.006079 -0.005477 -0.094162
97 -0.001370 0.025272 0.152100
98 -0.001570 0.019200 0.157652
99 0.000219 0.027495 0.156471
100 0.000437 0.020095 0.160190
101 0.001685 0.024284 0.151111
102 0.002584 0.017543 0.157733
103 0.003836 -0.016073 0.019714
104 0.004350 -0.019204 0.012457
105 -0.001621 -0.016424 0.014045
106 -0.002129 -0.019405 0.009204
107 -0.001978 -0.015082 0.018505
108 -0.001109 -0.018223 0.016520
109 0.000584 -0.171937 -0.166873
110 0.000113 -0.168785 -0.170677
111 0.001614 -0.170365 -0.168252
112 0.001042 -0.167535 -0.171904
113 -0.003210 -0.170526 -0.168647
114 -0.001938 -0.167801 -0.172405
115 -0.000179 0.067284 -0.205218
116 -0.001851 0.072087 -0.204050
117 -0.001998 0.066192 -0.201561
118 -0.001520 0.070649 -0.202911
119 0.001966 0.064535 -0.204248
120 0.001569 0.071365 -0.202701
121 -0.000291 0.067988 -0.342306
122 -0.000207 0.066086 -0.339012
123 0.000714 0.069083 -0.336228
124 0.000615 0.066838 -0.335556
125 -0.000491 0.067181 -0.349630
126 -0.000216 0.064938 -0.350122
127 -0.000070 -0.030026 -0.205657
128 0.000073 -0.030689 -0.207881
129 0.000139 -0.030800 -0.210548
130 -0.000036 -0.031074 -0.210124
131 -0.000073 -0.028900 -0.197297
132 -0.000115 -0.028921 -0.196324
133 -0.978097 -0.579468 -0.325876
----------------------------------------
Tot 0.051832 0.716443 -0.951266
----------------------------------------
Max 0.978097
Res 0.149930 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.978097 constrained
Stress-tensor-Voigt (kbar): -18.07 -17.65 -8.31 -0.32 -0.59 -0.22
(Free)E + p*V (eV/cell) -117934.2183
Target enthalpy (eV/cell) -117982.7876
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.750 1.849 -0.027 1.628 1.893 1.672 -0.076 -0.139 -0.080
0.006 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.647 1.880 1.648 -0.077 -0.133 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.756 1.849 -0.029 1.650 1.909 1.632 -0.069 -0.132 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.763 1.798 -0.015 1.709 1.824 1.703 -0.090 -0.102 -0.088
0.007 0.005 0.004 0.004 0.005
5 6.734 1.852 -0.027 1.655 1.890 1.623 -0.076 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.762 1.849 -0.030 1.646 1.885 1.668 -0.080 -0.128 -0.075
0.007 0.005 0.004 0.005 0.007
7 6.789 1.873 -0.047 1.703 1.812 1.724 -0.097 -0.110 -0.101
0.007 0.006 0.005 0.006 0.009
8 6.746 1.851 -0.028 1.662 1.891 1.634 -0.081 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.758 1.789 -0.010 1.706 1.837 1.683 -0.085 -0.101 -0.085
0.003 0.004 0.003 0.005 0.008
10 6.742 1.846 -0.025 1.674 1.882 1.626 -0.078 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.740 1.849 -0.027 1.656 1.905 1.619 -0.076 -0.138 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.807 1.799 -0.016 1.694 1.841 1.736 -0.082 -0.099 -0.092
0.007 0.005 0.004 0.005 0.005
25 6.809 1.860 -0.043 1.755 1.756 1.755 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.007
26 6.798 1.861 -0.042 1.745 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.806 1.870 -0.048 1.719 1.821 1.732 -0.105 -0.119 -0.098
0.009 0.006 0.006 0.006 0.006
28 6.799 1.859 -0.041 1.741 1.753 1.757 -0.095 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.803 1.859 -0.041 1.750 1.755 1.751 -0.100 -0.108 -0.097
0.006 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.039 1.738 1.758 1.750 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.007 0.007
31 6.795 1.860 -0.041 1.750 1.749 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.794 1.857 -0.039 1.753 1.764 1.729 -0.100 -0.107 -0.096
0.007 0.007 0.005 0.007 0.006
33 6.792 1.861 -0.041 1.749 1.752 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.760 1.830 -0.027 1.771 1.695 1.756 -0.101 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.800 1.860 -0.042 1.749 1.759 1.747 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.818 1.862 -0.047 1.738 1.831 1.727 -0.105 -0.118 -0.103
0.007 0.006 0.006 0.006 0.009
49 6.840 1.856 -0.046 1.781 1.760 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.043 1.767 1.748 1.771 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.767 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.855 -0.041 1.756 1.763 1.758 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.769 1.753 1.769 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.807 1.855 -0.040 1.760 1.749 1.757 -0.102 -0.106 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.147 0.352 0.226 1.965 1.977 1.968 1.979 1.959 0.009
0.008 0.009 0.007 0.009 0.229 0.227 0.223
14 11.137 0.317 0.250 1.960 1.970 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.234
15 11.159 0.413 0.228 1.965 1.982 1.966 1.989 1.962 0.011
0.006 0.004 0.003 0.010 0.233 0.181 0.206
16 11.133 0.331 0.241 1.954 1.979 1.966 1.976 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.228 0.230
17 11.137 0.336 0.238 1.963 1.977 1.968 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.223
18 11.117 0.308 0.255 1.953 1.977 1.965 1.974 1.962 0.010
0.008 0.010 0.008 0.010 0.219 0.230 0.227
19 11.132 0.324 0.247 1.950 1.975 1.960 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.230
20 11.130 0.311 0.250 1.971 1.975 1.972 1.976 1.953 0.009
0.007 0.010 0.007 0.010 0.225 0.233 0.221
21 11.138 0.332 0.242 1.946 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.009 0.011 0.233 0.234 0.223
22 11.130 0.083 0.407 1.976 1.977 1.981 1.975 1.978 0.006
0.006 0.004 0.005 0.006 0.250 0.241 0.236
23 11.140 0.333 0.239 1.952 1.973 1.967 1.973 1.963 0.010
0.009 0.011 0.009 0.010 0.231 0.234 0.225
24 11.155 0.422 0.221 1.968 1.987 1.967 1.983 1.965 0.010
0.003 0.003 0.006 0.011 0.214 0.172 0.224
37 11.187 0.279 0.288 1.976 1.980 1.969 1.976 1.974 0.005
0.004 0.006 0.005 0.006 0.235 0.243 0.242
38 11.181 0.365 0.220 1.973 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.194 0.352 0.239 1.975 1.979 1.973 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.222 0.228 0.244
40 11.187 0.370 0.218 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.190 0.361 0.225 1.976 1.977 1.974 1.979 1.974 0.005
0.006 0.007 0.005 0.006 0.232 0.227 0.236
42 11.179 0.370 0.216 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.230 0.223 0.229
43 11.185 0.366 0.221 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.235
44 11.191 0.381 0.210 1.976 1.980 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.191 0.377 0.215 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.222 0.234
46 11.197 0.390 0.211 1.978 1.978 1.973 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.236 0.221 0.226
47 11.196 0.381 0.213 1.973 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.226 0.229 0.236
48 11.185 0.342 0.244 1.977 1.976 1.972 1.980 1.974 0.006
0.006 0.008 0.006 0.005 0.239 0.229 0.222
61 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.159 0.321 0.241 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.225 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
64 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.234
65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.179 0.331 0.239 1.976 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.231 0.234 0.234
67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.168 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.227
70 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.176 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.122 0.468 0.034 0.171 0.281 0.155 0.123 0.060 0.139
0.152 0.126 0.104 0.143 0.165
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1564 MB
siesta: ==============================
Begin CG move = 96
==============================
outcoor: Atomic coordinates (fractional):
0.48716426 0.42130951 0.37775827 1 1 O
0.48088627 0.92072893 0.37398190 1 2 O
0.98657043 0.15473017 0.38198629 1 3 O
0.99087063 0.65067741 0.37755247 1 4 O
0.65498958 0.16943335 0.37549579 1 5 O
0.63705735 0.67779680 0.38263345 1 6 O
0.82854067 0.42458633 0.37824603 1 7 O
0.81906286 0.91178909 0.37592995 1 8 O
0.14487860 0.43213577 0.37831787 1 9 O
0.15073734 0.91252537 0.37679285 1 10 O
0.31763552 0.17193031 0.37610639 1 11 O
0.30593837 0.66115761 0.37779662 1 12 O
0.65193510 0.33751703 0.36701440 2 13 Zn
0.64920782 0.83656967 0.36573461 2 14 Zn
0.99287339 0.31919131 0.38415523 2 15 Zn
0.98531790 0.82692767 0.36723344 2 16 Zn
0.31766250 0.33942195 0.36769078 2 17 Zn
0.31740890 0.82975989 0.36678509 2 18 Zn
0.48469585 0.08872514 0.36575083 2 19 Zn
0.48282207 0.58746803 0.36783973 2 20 Zn
0.15532195 0.07952817 0.36781060 2 21 Zn
-0.05496820 0.49244878 0.34714132 2 22 Zn
0.81971960 0.07972693 0.36657368 2 23 Zn
0.80257602 0.59682653 0.38694868 2 24 Zn
0.64677642 0.33430373 0.32377683 1 25 O
0.65266125 0.83008150 0.32285604 1 26 O
0.98150465 0.34280425 0.32294663 1 27 O
0.98505698 0.83508976 0.32359269 1 28 O
0.31901207 0.33494763 0.32400784 1 29 O
0.31350704 0.82892256 0.32292010 1 30 O
0.48431477 0.08234532 0.32210155 1 31 O
0.47987437 0.58772279 0.32379852 1 32 O
0.14991604 0.08797183 0.32379143 1 33 O
0.14067068 0.57937582 0.32970533 1 34 O
0.81863248 0.08736578 0.32296792 1 35 O
0.82520009 0.58029423 0.31986425 1 36 O
0.80589941 0.40971089 0.30711864 2 37 Zn
0.81768064 0.92053035 0.30969786 2 38 Zn
0.15578386 0.41252416 0.30913004 2 39 Zn
0.15132280 0.92155765 0.30965794 2 40 Zn
0.48328949 0.42064377 0.30961963 2 41 Zn
0.48323485 0.91262382 0.30967283 2 42 Zn
0.65029887 0.16893670 0.30914343 2 43 Zn
0.65103269 0.66296453 0.30931939 2 44 Zn
0.31796765 0.16869262 0.30924010 2 45 Zn
0.30911472 0.66307426 0.30950820 2 46 Zn
0.98473668 0.17167873 0.30947071 2 47 Zn
0.98505977 0.67597237 0.30774113 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15853373 0.58728123 0.36989649 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 97
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.6256 D
Electric field for dipole correction = 0.000000 -0.000000 0.002108 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.7157 -117982.7048 -117982.7894 0.0210 -5.1098
Dipole moment in unit cell = -0.0000 0.0000 -6.1325 D
Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e
siesta: 2 -117983.4636 -117982.7061 -117982.7890 0.1762 -5.1174
Dipole moment in unit cell = -0.0000 0.0000 -7.5961 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 3 -117982.7141 -117982.7053 -117982.7771 0.0202 -5.1135
Dipole moment in unit cell = -0.0000 0.0000 -7.5831 D
Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e
siesta: 4 -117982.7135 -117982.7057 -117982.7896 0.0195 -5.1150
Dipole moment in unit cell = -0.0000 0.0000 -7.6013 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: 5 -117982.7134 -117982.7061 -117982.7905 0.0178 -5.1131
Dipole moment in unit cell = -0.0000 0.0000 -7.6033 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 6 -117982.7128 -117982.7069 -117982.7909 0.0148 -5.1130
Dipole moment in unit cell = -0.0000 0.0000 -7.6436 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 7 -117982.7133 -117982.7080 -117982.7924 0.0097 -5.1092
Dipole moment in unit cell = -0.0000 0.0000 -7.6449 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: 8 -117982.7134 -117982.7088 -117982.7923 0.0072 -5.1095
Dipole moment in unit cell = -0.0000 0.0000 -7.6040 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 9 -117982.7133 -117982.7104 -117982.7937 0.0077 -5.1149
Dipole moment in unit cell = -0.0000 0.0000 -7.6038 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 10 -117982.7132 -117982.7110 -117982.7948 0.0029 -5.1150
Dipole moment in unit cell = -0.0000 0.0000 -7.5970 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 11 -117982.7132 -117982.7113 -117982.7952 0.0034 -5.1157
Dipole moment in unit cell = -0.0000 0.0000 -7.6028 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: 12 -117982.7129 -117982.7118 -117982.7958 0.0013 -5.1134
Dipole moment in unit cell = -0.0000 0.0000 -7.5983 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 13 -117982.7128 -117982.7120 -117982.7960 0.0011 -5.1137
Dipole moment in unit cell = -0.0000 0.0000 -7.6037 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 14 -117982.7129 -117982.7122 -117982.7964 0.0009 -5.1127
Dipole moment in unit cell = -0.0000 0.0000 -7.6033 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 15 -117982.7129 -117982.7122 -117982.7963 0.0007 -5.1128
Dipole moment in unit cell = -0.0000 0.0000 -7.6019 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: 16 -117982.7130 -117982.7125 -117982.7965 0.0005 -5.1132
Dipole moment in unit cell = -0.0000 0.0000 -7.6008 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: E_KS(eV) = -117982.7126
siesta: Atomic forces (eV/Ang):
1 -0.069888 -0.137240 -0.019018
2 0.042410 -0.100053 -0.011298
3 -0.029467 -0.234875 -0.104179
4 0.264298 0.007950 -0.169621
5 -0.022015 0.015150 0.006571
6 0.068253 0.002539 -0.076048
7 -0.099690 -0.031612 0.136223
8 0.057567 0.008957 -0.007368
9 0.065012 -0.018423 -0.177641
10 -0.029717 -0.067975 -0.079473
11 -0.064425 -0.023496 0.023062
12 0.494668 0.454573 0.142756
13 0.037763 0.082059 0.209654
14 0.052304 0.047575 0.043308
15 0.102368 0.271181 0.122354
16 -0.011287 0.177566 -0.046604
17 0.030446 0.051979 -0.027325
18 -0.018136 -0.029831 0.022668
19 0.045239 -0.051020 -0.032450
20 0.158430 0.034714 -0.071408
21 -0.259159 -0.076928 -0.041307
22 -0.163445 0.064335 0.018154
23 -0.020392 -0.010385 0.145150
24 0.053252 -0.002600 0.059812
25 -0.028059 0.042267 0.090465
26 0.001604 0.006118 -0.004698
27 0.055641 0.018532 0.044417
28 0.001255 0.137481 0.076420
29 0.025649 0.056136 -0.017248
30 0.034168 0.062379 0.033642
31 -0.016658 0.004145 -0.029417
32 0.098064 -0.054419 0.041296
33 0.012568 -0.007887 -0.055261
34 0.014501 0.070700 -0.300532
35 0.030583 0.041973 0.053255
36 -0.120582 -0.005097 0.087116
37 -0.004356 -0.020745 -0.082273
38 -0.012464 -0.058288 -0.014568
39 -0.097632 0.054386 0.115283
40 -0.025696 -0.052592 0.064380
41 -0.014406 0.035464 0.057230
42 0.015737 -0.000045 0.010995
43 -0.001476 0.016947 -0.009222
44 -0.000429 0.019069 -0.077477
45 -0.019500 0.157708 0.010500
46 -0.006172 -0.023548 -0.071857
47 -0.002568 0.080409 0.029399
48 0.062468 -0.027585 -0.096516
49 -0.038043 -0.040855 -0.772838
50 0.039055 -0.001678 0.321443
51 0.056085 0.182388 0.406546
52 -0.027027 0.013456 0.322556
53 0.005832 0.062558 0.372600
54 -0.019717 -0.042919 0.266411
55 0.039869 0.111941 0.503586
56 0.015622 -0.081480 0.556227
57 0.011966 0.134874 0.556110
58 0.208448 0.000151 0.228551
59 -0.047147 0.096661 0.523008
60 -0.231634 -0.176652 0.823844
61 -0.023255 0.025158 0.103574
62 -0.116503 0.074338 0.110804
63 0.002794 0.008261 0.147621
64 0.059171 0.071883 0.053997
65 0.027991 0.034894 0.084125
66 0.058884 0.045228 -0.140567
67 0.082286 -0.129575 -0.117210
68 0.029350 0.049621 -0.004878
69 -0.010098 -0.134755 -0.089647
70 -0.004882 0.122663 -0.109199
71 -0.089131 -0.131093 -0.197967
72 -0.021484 -0.015066 0.006060
73 0.009059 0.007825 -0.054075
74 0.027853 0.000928 0.005001
75 0.000274 0.007464 -0.057592
76 -0.009440 0.010080 -0.025085
77 -0.004179 0.004829 -0.054925
78 -0.013912 -0.002309 -0.003838
79 -0.011302 0.020691 0.020179
80 -0.008310 -0.019168 0.011286
81 0.007333 0.027483 0.037708
82 0.002085 -0.019874 0.019860
83 0.003507 0.018360 0.008212
84 0.007608 -0.008200 -0.007028
85 -0.001547 0.017508 0.098120
86 0.000707 0.044762 0.066143
87 0.003760 0.027087 0.108602
88 0.006341 0.040730 0.087155
89 -0.004271 0.023301 0.109839
90 -0.009701 0.047888 0.105717
91 0.007482 -0.020308 -0.115361
92 0.002911 -0.009184 -0.104648
93 -0.009850 -0.023600 -0.116021
94 -0.009600 -0.012321 -0.101756
95 0.001493 -0.019988 -0.108296
96 0.006220 -0.005060 -0.094544
97 -0.001384 0.025256 0.152004
98 -0.001600 0.019174 0.157727
99 0.000201 0.027492 0.156394
100 0.000452 0.020027 0.160213
101 0.001702 0.024231 0.150952
102 0.002541 0.017497 0.157739
103 0.003882 -0.016080 0.019722
104 0.004357 -0.019316 0.012491
105 -0.001650 -0.016407 0.014071
106 -0.002152 -0.019559 0.009249
107 -0.001981 -0.015105 0.018555
108 -0.001099 -0.018350 0.016571
109 0.000604 -0.171764 -0.166641
110 0.000136 -0.168716 -0.170558
111 0.001618 -0.170184 -0.168024
112 0.001037 -0.167458 -0.171781
113 -0.003232 -0.170357 -0.168434
114 -0.001956 -0.167728 -0.172257
115 -0.000192 0.067205 -0.205057
116 -0.001867 0.072155 -0.203862
117 -0.001995 0.066095 -0.201355
118 -0.001521 0.070708 -0.202714
119 0.001977 0.064448 -0.204081
120 0.001583 0.071434 -0.202524
121 -0.000288 0.067958 -0.342509
122 -0.000222 0.065981 -0.339182
123 0.000723 0.069035 -0.336408
124 0.000612 0.066753 -0.335715
125 -0.000498 0.067146 -0.349809
126 -0.000221 0.064856 -0.350291
127 -0.000070 -0.029977 -0.205535
128 0.000071 -0.030662 -0.207751
129 0.000140 -0.030751 -0.210426
130 -0.000035 -0.031048 -0.209993
131 -0.000074 -0.028850 -0.197176
132 -0.000115 -0.028892 -0.196195
133 -0.665620 -0.417811 -0.238465
----------------------------------------
Tot 0.033442 0.655010 -0.920341
----------------------------------------
Max 0.823844
Res 0.137844 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.665620 constrained
Stress-tensor-Voigt (kbar): -18.04 -17.55 -8.33 -0.27 -0.57 -0.22
(Free)E + p*V (eV/cell) -117934.3628
Target enthalpy (eV/cell) -117982.7966
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.750 1.849 -0.027 1.628 1.894 1.672 -0.076 -0.139 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.647 1.880 1.648 -0.077 -0.133 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.753 1.850 -0.029 1.649 1.909 1.630 -0.069 -0.132 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.763 1.798 -0.015 1.708 1.823 1.704 -0.090 -0.101 -0.089
0.007 0.005 0.004 0.004 0.005
5 6.734 1.852 -0.027 1.655 1.891 1.623 -0.076 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.761 1.849 -0.030 1.645 1.884 1.668 -0.080 -0.128 -0.075
0.007 0.005 0.004 0.005 0.007
7 6.789 1.873 -0.047 1.703 1.813 1.724 -0.097 -0.110 -0.101
0.007 0.006 0.005 0.006 0.009
8 6.747 1.851 -0.028 1.662 1.891 1.634 -0.081 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.758 1.789 -0.010 1.706 1.837 1.683 -0.084 -0.101 -0.085
0.003 0.004 0.003 0.005 0.008
10 6.741 1.846 -0.025 1.674 1.882 1.625 -0.078 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.740 1.849 -0.027 1.656 1.905 1.619 -0.076 -0.138 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.803 1.798 -0.016 1.691 1.843 1.732 -0.081 -0.100 -0.091
0.007 0.005 0.004 0.005 0.005
25 6.810 1.860 -0.043 1.755 1.757 1.755 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.007
26 6.798 1.861 -0.042 1.745 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.806 1.870 -0.048 1.719 1.821 1.733 -0.105 -0.119 -0.099
0.009 0.006 0.006 0.006 0.006
28 6.799 1.859 -0.040 1.741 1.753 1.757 -0.095 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.803 1.859 -0.041 1.749 1.755 1.751 -0.100 -0.108 -0.097
0.006 0.008 0.006 0.008 0.006
30 6.794 1.857 -0.039 1.738 1.759 1.751 -0.096 -0.107 -0.100
0.006 0.007 0.005 0.007 0.007
31 6.795 1.860 -0.041 1.750 1.748 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.794 1.857 -0.039 1.753 1.764 1.729 -0.100 -0.107 -0.096
0.007 0.007 0.005 0.007 0.006
33 6.792 1.861 -0.041 1.749 1.752 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.760 1.830 -0.028 1.771 1.696 1.756 -0.101 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.801 1.860 -0.042 1.750 1.759 1.747 -0.099 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.818 1.863 -0.047 1.738 1.832 1.726 -0.105 -0.118 -0.103
0.007 0.006 0.006 0.006 0.009
49 6.840 1.856 -0.046 1.781 1.760 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.043 1.767 1.748 1.771 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.767 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.855 -0.041 1.756 1.763 1.758 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.757 1.759 -0.102 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.769 1.753 1.769 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.807 1.855 -0.040 1.760 1.749 1.757 -0.102 -0.106 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.146 0.351 0.226 1.965 1.977 1.968 1.979 1.959 0.009
0.008 0.009 0.007 0.009 0.229 0.227 0.224
14 11.137 0.316 0.251 1.960 1.970 1.961 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.234
15 11.161 0.415 0.227 1.966 1.982 1.966 1.989 1.963 0.011
0.006 0.004 0.003 0.010 0.233 0.180 0.206
16 11.133 0.331 0.241 1.954 1.979 1.966 1.976 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.228 0.230
17 11.137 0.336 0.238 1.963 1.977 1.968 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.223
18 11.117 0.308 0.255 1.953 1.977 1.965 1.974 1.962 0.010
0.008 0.010 0.008 0.010 0.220 0.230 0.227
19 11.132 0.323 0.247 1.950 1.975 1.960 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
20 11.131 0.312 0.250 1.971 1.974 1.972 1.976 1.953 0.009
0.007 0.010 0.007 0.010 0.225 0.233 0.222
21 11.138 0.331 0.242 1.946 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.009 0.011 0.233 0.234 0.223
22 11.130 0.081 0.408 1.976 1.977 1.982 1.974 1.978 0.006
0.006 0.004 0.005 0.006 0.249 0.241 0.236
23 11.139 0.332 0.240 1.952 1.973 1.966 1.973 1.963 0.010
0.009 0.011 0.009 0.011 0.231 0.234 0.225
24 11.155 0.423 0.220 1.968 1.987 1.967 1.983 1.965 0.010
0.003 0.003 0.006 0.011 0.213 0.172 0.224
37 11.187 0.280 0.287 1.976 1.980 1.969 1.977 1.974 0.005
0.004 0.006 0.005 0.006 0.235 0.243 0.242
38 11.181 0.365 0.221 1.973 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.195 0.353 0.239 1.975 1.979 1.973 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.222 0.228 0.244
40 11.187 0.369 0.219 1.973 1.978 1.972 1.979 1.976 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.190 0.360 0.225 1.976 1.977 1.974 1.979 1.974 0.005
0.006 0.007 0.005 0.006 0.232 0.227 0.236
42 11.178 0.369 0.217 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.230 0.223 0.229
43 11.185 0.366 0.221 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.234
44 11.192 0.382 0.210 1.976 1.980 1.974 1.980 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.228 0.228
45 11.191 0.377 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.222 0.234
46 11.198 0.391 0.210 1.978 1.978 1.973 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.236 0.221 0.226
47 11.195 0.380 0.213 1.973 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.226 0.229 0.236
48 11.186 0.343 0.243 1.977 1.976 1.972 1.980 1.974 0.006
0.006 0.007 0.006 0.005 0.239 0.229 0.222
61 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.159 0.321 0.241 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.229 0.225 0.232
63 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
64 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.234
65 11.172 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.179 0.331 0.239 1.976 1.980 1.972 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.231 0.234 0.234
67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.168 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.227
70 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.176 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.126 0.470 0.034 0.172 0.281 0.155 0.124 0.060 0.140
0.153 0.126 0.104 0.143 0.165
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 33. Mean atomic displacement = 0.0186
* Maximum dynamic memory allocated = 1567 MB
siesta: ==============================
Begin CG move = 97
==============================
outcoor: Atomic coordinates (fractional):
0.48671546 0.42149284 0.37765513 1 1 O
0.48107222 0.92004436 0.37393974 1 2 O
0.98666961 0.15639376 0.38179997 1 3 O
0.99203351 0.64918739 0.37716220 1 4 O
0.65426374 0.16951827 0.37551960 1 5 O
0.63813073 0.67719148 0.38245779 1 6 O
0.82844915 0.42426080 0.37913666 1 7 O
0.82025771 0.91181058 0.37595737 1 8 O
0.14464860 0.43252668 0.37781324 1 9 O
0.14983931 0.91194723 0.37657211 1 10 O
0.31694017 0.17145559 0.37614308 1 11 O
0.30768808 0.66224484 0.37782763 1 12 O
0.65232376 0.33776847 0.36732047 2 13 Zn
0.64999704 0.83637325 0.36582516 2 14 Zn
0.99381130 0.32061330 0.38452446 2 15 Zn
0.98549757 0.82627964 0.36726693 2 16 Zn
0.31718066 0.33909035 0.36771248 2 17 Zn
0.31703196 0.83005788 0.36685360 2 18 Zn
0.48432181 0.08838535 0.36566431 2 19 Zn
0.48411771 0.58764699 0.36782655 2 20 Zn
0.15281188 0.07953838 0.36778718 2 21 Zn
-0.05821119 0.49264169 0.34740933 2 22 Zn
0.82029034 0.08033045 0.36688492 2 23 Zn
0.80403673 0.59663434 0.38700895 2 24 Zn
0.64659832 0.33447807 0.32404162 1 25 O
0.65289655 0.82942371 0.32288287 1 26 O
0.98144911 0.34360066 0.32299777 1 27 O
0.98494635 0.83515047 0.32364709 1 28 O
0.31918145 0.33575048 0.32409425 1 29 O
0.31357475 0.82876764 0.32296093 1 30 O
0.48434324 0.08285287 0.32197352 1 31 O
0.48076359 0.58771651 0.32380166 1 32 O
0.15007526 0.08783799 0.32375922 1 33 O
0.14114426 0.57992419 0.32881377 1 34 O
0.81857285 0.08727523 0.32297658 1 35 O
0.82447829 0.57984853 0.31995977 1 36 O
0.80595506 0.40914443 0.30698707 2 37 Zn
0.81741313 0.92023341 0.30972736 2 38 Zn
0.15505046 0.41282858 0.30928891 2 39 Zn
0.15107790 0.92122577 0.30976363 2 40 Zn
0.48350686 0.42088641 0.30965933 2 41 Zn
0.48350670 0.91267202 0.30973178 2 42 Zn
0.65039294 0.16914157 0.30917922 2 43 Zn
0.65099762 0.66252798 0.30927711 2 44 Zn
0.31791555 0.17024660 0.30920590 2 45 Zn
0.30909717 0.66218026 0.30943882 2 46 Zn
0.98460709 0.17231931 0.30952585 2 47 Zn
0.98477063 0.67642730 0.30751941 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15794896 0.58619339 0.36940860 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 98
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3060 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.7788 -117982.7843 -117982.8683 0.0418 -5.0918
Dipole moment in unit cell = -0.0000 0.0000 -13.1934 D
Electric field for dipole correction = 0.000000 -0.000000 0.003647 Ry/Bohr/e
siesta: 2 -117985.9846 -117982.4000 -117982.4892 1.6615 -3.7928
Dipole moment in unit cell = -0.0000 0.0000 -7.6038 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 3 -117982.7709 -117982.7782 -117982.8149 0.0384 -5.0673
Dipole moment in unit cell = -0.0000 0.0000 -7.6329 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 4 -117982.7713 -117982.7769 -117982.8597 0.0376 -5.0654
Dipole moment in unit cell = -0.0000 0.0000 -7.4967 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 5 -117982.7664 -117982.7777 -117982.8599 0.0360 -5.0835
Dipole moment in unit cell = -0.0000 0.0000 -7.4006 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 6 -117982.7648 -117982.7739 -117982.8578 0.0304 -5.1015
Dipole moment in unit cell = -0.0000 0.0000 -7.4437 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 7 -117982.7655 -117982.7683 -117982.8536 0.0243 -5.1034
Dipole moment in unit cell = -0.0000 0.0000 -7.3699 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 8 -117982.7659 -117982.7617 -117982.8461 0.0157 -5.1180
Dipole moment in unit cell = -0.0000 0.0000 -7.4235 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 9 -117982.7656 -117982.7606 -117982.8476 0.0149 -5.1122
Dipole moment in unit cell = -0.0000 0.0000 -7.4880 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 10 -117982.7625 -117982.7555 -117982.8413 0.0257 -5.1023
Dipole moment in unit cell = -0.0000 0.0000 -7.4808 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 11 -117982.7606 -117982.7542 -117982.8403 0.0098 -5.1016
Dipole moment in unit cell = -0.0000 0.0000 -7.5499 D
Electric field for dipole correction = 0.000000 -0.000000 0.002087 Ry/Bohr/e
siesta: 12 -117982.7606 -117982.7513 -117982.8380 0.0107 -5.0920
Dipole moment in unit cell = -0.0000 0.0000 -7.5414 D
Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e
siesta: 13 -117982.7606 -117982.7514 -117982.8373 0.0065 -5.0932
Dipole moment in unit cell = -0.0000 0.0000 -7.5297 D
Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e
siesta: 14 -117982.7607 -117982.7519 -117982.8373 0.0055 -5.0946
Dipole moment in unit cell = -0.0000 0.0000 -7.5071 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 15 -117982.7607 -117982.7526 -117982.8376 0.0037 -5.0979
Dipole moment in unit cell = -0.0000 0.0000 -7.4770 D
Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e
siesta: 16 -117982.7607 -117982.7539 -117982.8390 0.0043 -5.1011
Dipole moment in unit cell = -0.0000 0.0000 -7.4826 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 17 -117982.7604 -117982.7547 -117982.8400 0.0029 -5.0988
Dipole moment in unit cell = -0.0000 0.0000 -7.4805 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 18 -117982.7603 -117982.7556 -117982.8410 0.0015 -5.0976
Dipole moment in unit cell = -0.0000 0.0000 -7.4773 D
Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e
siesta: 19 -117982.7603 -117982.7561 -117982.8416 0.0012 -5.0976
Dipole moment in unit cell = -0.0000 0.0000 -7.4730 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 20 -117982.7603 -117982.7564 -117982.8420 0.0012 -5.0981
Dipole moment in unit cell = -0.0000 0.0000 -7.4741 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 21 -117982.7602 -117982.7569 -117982.8425 0.0012 -5.0977
Dipole moment in unit cell = -0.0000 0.0000 -7.4750 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 22 -117982.7602 -117982.7569 -117982.8425 0.0013 -5.0976
Dipole moment in unit cell = -0.0000 0.0000 -7.4753 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 23 -117982.7602 -117982.7570 -117982.8426 0.0012 -5.0976
Dipole moment in unit cell = -0.0000 0.0000 -7.4753 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 24 -117982.7602 -117982.7580 -117982.8437 0.0006 -5.0977
Dipole moment in unit cell = -0.0000 0.0000 -7.4755 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 25 -117982.7602 -117982.7582 -117982.8438 0.0005 -5.0977
Dipole moment in unit cell = -0.0000 0.0000 -7.4761 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 26 -117982.7603 -117982.7585 -117982.8440 0.0005 -5.0977
Dipole moment in unit cell = -0.0000 0.0000 -7.4776 D
Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e
siesta: 27 -117982.7602 -117982.7587 -117982.8443 0.0004 -5.0976
Dipole moment in unit cell = -0.0000 0.0000 -7.4774 D
Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e
siesta: E_KS(eV) = -117982.7588
siesta: Atomic forces (eV/Ang):
1 -0.078467 -0.173698 0.003676
2 0.087852 -0.006624 -0.014628
3 -0.107793 -0.199187 0.000091
4 0.132209 0.111673 -0.169265
5 0.024949 -0.046144 0.006522
6 0.203168 0.027796 0.007570
7 -0.096413 -0.042258 0.036514
8 -0.048294 0.043469 0.005186
9 0.101437 -0.151078 -0.062426
10 0.056992 0.069471 -0.028552
11 -0.112048 -0.055667 -0.013226
12 -0.235887 -0.089686 -0.049385
13 -0.025655 0.031630 0.167393
14 0.017797 0.090139 -0.001765
15 0.005040 -0.002637 -0.010251
16 -0.089161 0.147217 -0.115373
17 0.169471 0.017500 -0.051038
18 0.048633 -0.040234 -0.014405
19 0.040893 -0.020497 -0.005322
20 -0.052498 0.001709 -0.098975
21 -0.056770 -0.110028 -0.075011
22 0.090283 -0.008383 -0.112023
23 -0.144061 -0.092984 0.178650
24 -0.028637 0.117217 0.169280
25 0.043437 0.054746 0.000893
26 -0.018070 0.066585 0.005922
27 -0.026885 0.010446 0.116499
28 -0.025842 0.089795 0.056622
29 -0.020657 0.061103 -0.039773
30 0.053439 0.040555 -0.008466
31 -0.067697 -0.020459 0.006032
32 0.018325 -0.053030 0.038156
33 -0.000962 0.061679 -0.071627
34 -0.019515 0.064105 -0.018326
35 0.055029 0.054725 0.086715
36 -0.018651 0.040828 0.035378
37 -0.076904 -0.040955 0.025138
38 0.026377 0.026531 -0.015161
39 -0.077878 0.021638 -0.033672
40 0.048038 0.011198 0.013390
41 -0.007447 -0.019150 0.044267
42 -0.030826 -0.017617 0.008878
43 0.019552 0.030112 -0.004876
44 0.011263 0.112888 -0.076965
45 -0.022271 -0.023345 0.039724
46 0.066143 0.196423 -0.040243
47 0.010361 -0.047861 0.030313
48 0.019017 -0.046198 0.052699
49 -0.039223 -0.034836 -0.828201
50 0.038519 -0.009131 0.325818
51 0.051914 0.167073 0.427015
52 -0.033467 0.006746 0.343072
53 0.015948 0.059168 0.390788
54 -0.012453 -0.045385 0.278928
55 0.044165 0.126450 0.508635
56 0.026603 -0.089302 0.544030
57 0.007478 0.149270 0.571071
58 0.185545 -0.001161 0.157050
59 -0.046855 0.110647 0.518265
60 -0.219386 -0.178077 0.795873
61 -0.021386 0.022457 0.112768
62 -0.123414 0.079879 0.094709
63 0.001538 0.002687 0.158028
64 0.052723 0.075454 0.050695
65 0.027310 0.027328 0.098411
66 0.071331 0.027734 -0.134387
67 0.067290 -0.120546 -0.115684
68 0.028446 0.052399 0.007976
69 0.016568 -0.137044 -0.098007
70 -0.000459 0.140956 -0.114420
71 -0.101882 -0.139386 -0.209933
72 -0.025220 -0.009126 0.008578
73 0.008939 0.007824 -0.055008
74 0.028570 -0.000421 0.010332
75 0.000292 0.008300 -0.058212
76 -0.007676 0.009641 -0.025499
77 -0.004155 0.005372 -0.055972
78 -0.016480 0.000408 -0.004087
79 -0.009241 0.020897 0.016357
80 -0.008069 -0.019391 0.008073
81 0.003579 0.028512 0.035764
82 0.001130 -0.022162 0.019437
83 0.005020 0.019870 0.010420
84 0.008294 -0.009587 -0.008352
85 -0.001202 0.017819 0.098881
86 0.002419 0.045662 0.063659
87 0.003511 0.027904 0.108811
88 0.006425 0.041528 0.088033
89 -0.004332 0.022409 0.110169
90 -0.011469 0.049099 0.105023
91 0.008196 -0.021316 -0.113227
92 0.003833 -0.009177 -0.103569
93 -0.008728 -0.025356 -0.118106
94 -0.009812 -0.012045 -0.101278
95 -0.000308 -0.020381 -0.108339
96 0.005512 -0.005385 -0.093714
97 -0.001341 0.025113 0.151568
98 -0.001577 0.018957 0.157584
99 0.000124 0.027494 0.156188
100 0.000106 0.019862 0.160611
101 0.001777 0.024453 0.151122
102 0.002924 0.017258 0.158135
103 0.003694 -0.015781 0.019931
104 0.004364 -0.019335 0.012430
105 -0.001332 -0.016294 0.013908
106 -0.001953 -0.019551 0.008984
107 -0.002125 -0.014880 0.018347
108 -0.001268 -0.018409 0.016333
109 0.000387 -0.171820 -0.166615
110 -0.000037 -0.168796 -0.170606
111 0.001730 -0.170201 -0.167958
112 0.001202 -0.167559 -0.171849
113 -0.003139 -0.170396 -0.168373
114 -0.001967 -0.167759 -0.172654
115 -0.000018 0.067112 -0.204987
116 -0.001749 0.072340 -0.203913
117 -0.002153 0.066070 -0.201499
118 -0.001635 0.070879 -0.202735
119 0.001938 0.064392 -0.203876
120 0.001573 0.071561 -0.202377
121 -0.000226 0.067956 -0.342576
122 -0.000175 0.065939 -0.339196
123 0.000693 0.069062 -0.336431
124 0.000619 0.066688 -0.335720
125 -0.000526 0.067172 -0.349907
126 -0.000240 0.064792 -0.350293
127 -0.000067 -0.029969 -0.205465
128 0.000081 -0.030664 -0.207669
129 0.000139 -0.030736 -0.210353
130 -0.000034 -0.031042 -0.209919
131 -0.000075 -0.028839 -0.197109
132 -0.000123 -0.028898 -0.196111
133 0.254878 0.166852 -0.231253
----------------------------------------
Tot 0.130764 0.550756 -0.998880
----------------------------------------
Max 0.828201
Res 0.127671 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.254878 constrained
Stress-tensor-Voigt (kbar): -18.09 -17.63 -8.24 -0.10 -0.57 -0.06
(Free)E + p*V (eV/cell) -117934.3645
Target enthalpy (eV/cell) -117982.8443
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.750 1.849 -0.027 1.629 1.894 1.672 -0.076 -0.139 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.736 1.846 -0.025 1.647 1.879 1.649 -0.077 -0.133 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.760 1.848 -0.029 1.652 1.910 1.636 -0.071 -0.133 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.771 1.800 -0.017 1.714 1.821 1.713 -0.092 -0.101 -0.092
0.007 0.006 0.004 0.004 0.005
5 6.734 1.852 -0.027 1.655 1.890 1.624 -0.076 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.764 1.848 -0.030 1.649 1.886 1.667 -0.081 -0.128 -0.075
0.007 0.005 0.004 0.005 0.007
7 6.790 1.873 -0.047 1.703 1.811 1.726 -0.096 -0.111 -0.101
0.007 0.006 0.005 0.006 0.009
8 6.748 1.850 -0.028 1.663 1.894 1.633 -0.081 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.768 1.790 -0.012 1.718 1.834 1.688 -0.088 -0.100 -0.086
0.003 0.004 0.003 0.005 0.009
10 6.745 1.845 -0.025 1.675 1.885 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.027 1.655 1.900 1.621 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.784 1.795 -0.013 1.681 1.843 1.714 -0.078 -0.100 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.806 1.860 -0.043 1.755 1.753 1.754 -0.101 -0.108 -0.098
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.745 1.752 1.755 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.807 1.869 -0.048 1.721 1.821 1.732 -0.105 -0.119 -0.098
0.009 0.006 0.006 0.006 0.006
28 6.800 1.859 -0.041 1.742 1.753 1.756 -0.095 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.804 1.859 -0.041 1.751 1.755 1.752 -0.100 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.791 1.857 -0.038 1.739 1.756 1.748 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.007 0.006
31 6.794 1.860 -0.040 1.749 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.795 1.857 -0.039 1.752 1.764 1.731 -0.100 -0.107 -0.096
0.007 0.007 0.005 0.007 0.006
33 6.790 1.861 -0.040 1.747 1.752 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.761 1.829 -0.027 1.771 1.694 1.757 -0.101 -0.083 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.798 1.860 -0.041 1.747 1.759 1.745 -0.098 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.817 1.862 -0.047 1.739 1.826 1.729 -0.106 -0.117 -0.103
0.007 0.006 0.006 0.006 0.009
49 6.841 1.856 -0.046 1.781 1.760 1.775 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.766 1.749 1.770 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.767 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.767 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.855 -0.041 1.757 1.763 1.758 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.811 1.855 -0.041 1.758 1.757 1.759 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.826 1.856 -0.044 1.770 1.753 1.771 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.808 1.855 -0.040 1.760 1.750 1.757 -0.102 -0.106 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.146 0.353 0.225 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.223
14 11.137 0.318 0.249 1.961 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.155 0.409 0.228 1.966 1.982 1.966 1.989 1.963 0.011
0.006 0.003 0.003 0.010 0.233 0.180 0.206
16 11.130 0.326 0.243 1.953 1.979 1.966 1.976 1.967 0.010
0.007 0.010 0.008 0.010 0.215 0.228 0.230
17 11.136 0.335 0.238 1.964 1.977 1.968 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.222
18 11.115 0.305 0.256 1.952 1.977 1.964 1.974 1.960 0.011
0.008 0.010 0.008 0.010 0.220 0.230 0.227
19 11.133 0.327 0.245 1.951 1.974 1.960 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.130 0.311 0.251 1.971 1.974 1.971 1.976 1.952 0.009
0.007 0.010 0.007 0.010 0.225 0.233 0.222
21 11.138 0.332 0.241 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.223
22 11.131 0.080 0.410 1.975 1.976 1.981 1.974 1.978 0.006
0.007 0.004 0.005 0.006 0.251 0.241 0.235
23 11.141 0.336 0.238 1.952 1.974 1.967 1.974 1.964 0.010
0.009 0.011 0.009 0.010 0.231 0.234 0.224
24 11.157 0.422 0.221 1.968 1.987 1.966 1.983 1.966 0.010
0.003 0.003 0.006 0.011 0.214 0.174 0.224
37 11.188 0.279 0.288 1.976 1.980 1.968 1.976 1.974 0.005
0.004 0.006 0.005 0.006 0.235 0.243 0.242
38 11.181 0.366 0.220 1.973 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.190 0.346 0.241 1.975 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.005 0.223 0.227 0.244
40 11.186 0.370 0.218 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.189 0.359 0.226 1.976 1.977 1.974 1.979 1.974 0.005
0.006 0.007 0.005 0.006 0.233 0.227 0.236
42 11.179 0.372 0.215 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.230 0.222 0.229
43 11.186 0.367 0.221 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.235
44 11.189 0.377 0.213 1.975 1.980 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.191 0.379 0.215 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.222 0.234
46 11.196 0.388 0.211 1.978 1.978 1.973 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.236 0.221 0.227
47 11.198 0.384 0.211 1.973 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.236
48 11.183 0.341 0.244 1.977 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.005 0.005 0.239 0.228 0.222
61 11.170 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.159 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.178 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.234 0.234
67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.169 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
70 11.174 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
71 11.176 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.479 0.033 0.172 0.282 0.155 0.123 0.061 0.143
0.155 0.126 0.105 0.142 0.162
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1569 MB
siesta: ==============================
Begin CG move = 98
==============================
outcoor: Atomic coordinates (fractional):
0.48673715 0.42148398 0.37766012 1 1 O
0.48106323 0.92007746 0.37394178 1 2 O
0.98666481 0.15631334 0.38180898 1 3 O
0.99197729 0.64925942 0.37718107 1 4 O
0.65429883 0.16951417 0.37551845 1 5 O
0.63807885 0.67722074 0.38246628 1 6 O
0.82845357 0.42427654 0.37909360 1 7 O
0.82019995 0.91180954 0.37595604 1 8 O
0.14465972 0.43250778 0.37783764 1 9 O
0.14988272 0.91197518 0.37658278 1 10 O
0.31697378 0.17147854 0.37614130 1 11 O
0.30760350 0.66219228 0.37782613 1 12 O
0.65230497 0.33775632 0.36730567 2 13 Zn
0.64995889 0.83638274 0.36582078 2 14 Zn
0.99376596 0.32054456 0.38450661 2 15 Zn
0.98548888 0.82631096 0.36726531 2 16 Zn
0.31720395 0.33910638 0.36771143 2 17 Zn
0.31705018 0.83004347 0.36685029 2 18 Zn
0.48433989 0.08840178 0.36566849 2 19 Zn
0.48405508 0.58763834 0.36782719 2 20 Zn
0.15293322 0.07953788 0.36778831 2 21 Zn
-0.05805442 0.49263236 0.34739638 2 22 Zn
0.82026275 0.08030127 0.36686987 2 23 Zn
0.80396612 0.59664363 0.38700603 2 24 Zn
0.64660693 0.33446964 0.32402882 1 25 O
0.65288518 0.82945551 0.32288157 1 26 O
0.98145179 0.34356216 0.32299530 1 27 O
0.98495170 0.83514753 0.32364446 1 28 O
0.31917327 0.33571167 0.32409008 1 29 O
0.31357148 0.82877513 0.32295895 1 30 O
0.48434186 0.08282833 0.32197971 1 31 O
0.48072061 0.58771681 0.32380151 1 32 O
0.15006756 0.08784446 0.32376078 1 33 O
0.14112136 0.57989768 0.32885687 1 34 O
0.81857573 0.08727960 0.32297616 1 35 O
0.82451319 0.57987008 0.31995515 1 36 O
0.80595237 0.40917181 0.30699343 2 37 Zn
0.81742607 0.92024777 0.30972594 2 38 Zn
0.15508591 0.41281387 0.30928123 2 39 Zn
0.15108974 0.92124182 0.30975853 2 40 Zn
0.48349635 0.42087468 0.30965741 2 41 Zn
0.48349356 0.91266969 0.30972893 2 42 Zn
0.65038839 0.16913167 0.30917749 2 43 Zn
0.65099931 0.66254909 0.30927916 2 44 Zn
0.31791807 0.17017148 0.30920755 2 45 Zn
0.30909802 0.66222348 0.30944218 2 46 Zn
0.98461335 0.17228834 0.30952318 2 47 Zn
0.98478461 0.67640531 0.30753013 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15797723 0.58624597 0.36943219 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 99
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.4897 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.7605 -117982.7574 -117982.8429 0.0022 -5.0987
Dipole moment in unit cell = -0.0000 0.0000 -7.2957 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 2 -117982.7675 -117982.7621 -117982.8474 0.0461 -5.1115
Dipole moment in unit cell = -0.0000 0.0000 -7.4826 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 3 -117982.7603 -117982.7576 -117982.8489 0.0015 -5.0992
Dipole moment in unit cell = -0.0000 0.0000 -7.4828 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 4 -117982.7603 -117982.7576 -117982.8432 0.0014 -5.0991
Dipole moment in unit cell = -0.0000 0.0000 -7.4885 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 5 -117982.7603 -117982.7581 -117982.8436 0.0011 -5.0980
Dipole moment in unit cell = -0.0000 0.0000 -7.4872 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 6 -117982.7603 -117982.7586 -117982.8441 0.0006 -5.0979
Dipole moment in unit cell = -0.0000 0.0000 -7.4853 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 7 -117982.7603 -117982.7588 -117982.8443 0.0005 -5.0981
Dipole moment in unit cell = -0.0000 0.0000 -7.4869 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 8 -117982.7603 -117982.7594 -117982.8449 0.0006 -5.0979
Dipole moment in unit cell = -0.0000 0.0000 -7.4831 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 9 -117982.7603 -117982.7598 -117982.8453 0.0003 -5.0984
Dipole moment in unit cell = -0.0000 0.0000 -7.4817 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: E_KS(eV) = -117982.7599
siesta: Atomic forces (eV/Ang):
1 -0.078115 -0.172191 0.002448
2 0.086271 -0.011058 -0.014620
3 -0.103783 -0.200664 -0.004423
4 0.139827 0.109096 -0.167837
5 0.022628 -0.043325 0.006363
6 0.197371 0.025824 0.003484
7 -0.096181 -0.041602 0.037633
8 -0.043897 0.041381 0.004353
9 0.100143 -0.143076 -0.067689
10 0.052811 0.063417 -0.031569
11 -0.109699 -0.053945 -0.011686
12 -0.203789 -0.065510 -0.039950
13 -0.023452 0.032849 0.168134
14 0.018662 0.088503 -0.000344
15 0.010784 0.006641 -0.003921
16 -0.086062 0.151519 -0.112578
17 0.164112 0.019064 -0.050241
18 0.043045 -0.039300 -0.012729
19 0.041375 -0.021764 -0.007682
20 -0.043519 0.002763 -0.097953
21 -0.068861 -0.108733 -0.073990
22 0.075027 0.001399 -0.112283
23 -0.138964 -0.090976 0.175125
24 -0.025004 0.112078 0.164507
25 0.039861 0.054148 0.005686
26 -0.017042 0.063628 0.005898
27 -0.022121 0.011582 0.113538
28 -0.024871 0.092127 0.057877
29 -0.018582 0.060934 -0.038463
30 0.052713 0.041435 -0.006235
31 -0.065328 -0.019068 0.004414
32 0.022447 -0.052673 0.038273
33 0.000063 0.058411 -0.070713
34 -0.017685 0.064820 -0.032117
35 0.053719 0.053735 0.085639
36 -0.022964 0.038795 0.038174
37 -0.073474 -0.039771 0.019533
38 0.024572 0.023368 -0.015778
39 -0.079010 0.022918 -0.027262
40 0.044952 0.008128 0.014963
41 -0.008263 -0.017280 0.044392
42 -0.029578 -0.017220 0.008569
43 0.018424 0.028968 -0.005693
44 0.010347 0.109208 -0.077023
45 -0.023566 -0.012231 0.037149
46 0.063861 0.186657 -0.041185
47 0.009925 -0.043015 0.029781
48 0.020400 -0.046895 0.045903
49 -0.039228 -0.035088 -0.825361
50 0.038524 -0.008624 0.326024
51 0.052140 0.167774 0.426668
52 -0.033225 0.007233 0.342420
53 0.015620 0.059197 0.390316
54 -0.012676 -0.045099 0.278578
55 0.043974 0.125718 0.508802
56 0.026173 -0.088913 0.545023
57 0.007593 0.148494 0.570714
58 0.186522 -0.001226 0.160929
59 -0.046779 0.109785 0.518801
60 -0.219953 -0.177949 0.797542
61 -0.021428 0.022558 0.112008
62 -0.123145 0.079588 0.095121
63 0.001577 0.002907 0.157225
64 0.052971 0.075258 0.050503
65 0.027304 0.027621 0.097461
66 0.070855 0.028536 -0.134872
67 0.067994 -0.120832 -0.116084
68 0.028418 0.052219 0.007057
69 0.015348 -0.136900 -0.097970
70 -0.000586 0.140171 -0.114612
71 -0.101346 -0.138925 -0.209759
72 -0.025070 -0.009488 0.008079
73 0.008939 0.007853 -0.054507
74 0.028487 -0.000368 0.010410
75 0.000324 0.008283 -0.057757
76 -0.007656 0.009660 -0.025203
77 -0.004177 0.005353 -0.055540
78 -0.016405 0.000230 -0.003831
79 -0.009318 0.020798 0.016820
80 -0.008024 -0.019348 0.008519
81 0.003691 0.028400 0.036160
82 0.001114 -0.022022 0.019730
83 0.004980 0.019782 0.010662
84 0.008289 -0.009508 -0.007949
85 -0.001182 0.017830 0.098587
86 0.002378 0.045616 0.063590
87 0.003512 0.027884 0.108559
88 0.006400 0.041484 0.087829
89 -0.004350 0.022461 0.109876
90 -0.011409 0.049051 0.104830
91 0.008157 -0.021271 -0.113477
92 0.003811 -0.009174 -0.103825
93 -0.008748 -0.025286 -0.118228
94 -0.009806 -0.012039 -0.101534
95 -0.000259 -0.020355 -0.108528
96 0.005528 -0.005345 -0.093982
97 -0.001331 0.025140 0.151701
98 -0.001561 0.018956 0.157715
99 0.000121 0.027518 0.156341
100 0.000086 0.019862 0.160711
101 0.001790 0.024458 0.151238
102 0.002914 0.017245 0.158262
103 0.003696 -0.015808 0.020036
104 0.004362 -0.019380 0.012556
105 -0.001323 -0.016322 0.014030
106 -0.001960 -0.019601 0.009113
107 -0.002127 -0.014905 0.018480
108 -0.001293 -0.018438 0.016468
109 0.000394 -0.171764 -0.166665
110 -0.000033 -0.168744 -0.170671
111 0.001721 -0.170140 -0.168001
112 0.001196 -0.167502 -0.171888
113 -0.003145 -0.170344 -0.168428
114 -0.001965 -0.167710 -0.172708
115 -0.000022 0.067081 -0.205028
116 -0.001753 0.072318 -0.203941
117 -0.002150 0.066034 -0.201539
118 -0.001635 0.070863 -0.202767
119 0.001940 0.064359 -0.203921
120 0.001576 0.071541 -0.202406
121 -0.000221 0.067960 -0.342470
122 -0.000178 0.065935 -0.339093
123 0.000704 0.069069 -0.336318
124 0.000617 0.066695 -0.335618
125 -0.000525 0.067174 -0.349791
126 -0.000244 0.064790 -0.350201
127 -0.000067 -0.029981 -0.205568
128 0.000080 -0.030675 -0.207766
129 0.000140 -0.030748 -0.210455
130 -0.000033 -0.031053 -0.210018
131 -0.000075 -0.028851 -0.197212
132 -0.000123 -0.028908 -0.196209
133 0.212494 0.136639 -0.232468
----------------------------------------
Tot 0.117453 0.559845 -1.010800
----------------------------------------
Max 0.825361
Res 0.126921 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.232468 constrained
Stress-tensor-Voigt (kbar): -18.09 -17.63 -8.23 -0.11 -0.57 -0.06
(Free)E + p*V (eV/cell) -117934.3752
Target enthalpy (eV/cell) -117982.8454
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.750 1.849 -0.027 1.628 1.894 1.672 -0.076 -0.139 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.736 1.846 -0.025 1.647 1.879 1.649 -0.077 -0.133 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.760 1.848 -0.029 1.652 1.910 1.636 -0.071 -0.133 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.770 1.800 -0.017 1.713 1.821 1.713 -0.092 -0.101 -0.092
0.007 0.006 0.004 0.004 0.005
5 6.734 1.852 -0.027 1.655 1.890 1.624 -0.076 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.764 1.848 -0.030 1.649 1.886 1.667 -0.081 -0.128 -0.075
0.007 0.005 0.004 0.005 0.007
7 6.790 1.873 -0.047 1.703 1.811 1.726 -0.097 -0.111 -0.101
0.007 0.006 0.005 0.006 0.009
8 6.748 1.850 -0.028 1.663 1.894 1.634 -0.081 -0.137 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.768 1.790 -0.012 1.717 1.834 1.688 -0.088 -0.100 -0.086
0.003 0.004 0.003 0.005 0.009
10 6.745 1.845 -0.025 1.675 1.885 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.027 1.655 1.901 1.621 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.784 1.795 -0.013 1.682 1.843 1.714 -0.078 -0.100 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.806 1.860 -0.043 1.755 1.753 1.754 -0.101 -0.108 -0.098
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.745 1.752 1.755 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.807 1.869 -0.048 1.721 1.821 1.732 -0.105 -0.119 -0.098
0.009 0.006 0.006 0.006 0.006
28 6.800 1.859 -0.041 1.742 1.753 1.756 -0.095 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.804 1.859 -0.041 1.751 1.755 1.752 -0.100 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.791 1.857 -0.038 1.739 1.756 1.748 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.007 0.006
31 6.794 1.860 -0.040 1.749 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.795 1.857 -0.039 1.752 1.764 1.731 -0.100 -0.107 -0.096
0.007 0.007 0.005 0.007 0.006
33 6.790 1.861 -0.040 1.747 1.752 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.761 1.829 -0.027 1.771 1.694 1.757 -0.101 -0.084 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.798 1.860 -0.041 1.747 1.759 1.745 -0.098 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.817 1.862 -0.047 1.739 1.826 1.729 -0.106 -0.117 -0.103
0.007 0.006 0.006 0.006 0.009
49 6.841 1.856 -0.046 1.781 1.760 1.775 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.766 1.749 1.770 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.767 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.767 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.855 -0.041 1.757 1.763 1.758 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.811 1.855 -0.041 1.758 1.757 1.759 -0.101 -0.108 -0.102
0.006 0.007 0.006 0.008 0.007
58 6.826 1.856 -0.044 1.770 1.753 1.771 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.808 1.855 -0.040 1.760 1.750 1.757 -0.102 -0.106 -0.100
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.146 0.353 0.225 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.223
14 11.137 0.318 0.249 1.961 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.156 0.409 0.228 1.966 1.982 1.966 1.989 1.963 0.011
0.006 0.003 0.003 0.010 0.233 0.180 0.206
16 11.130 0.326 0.243 1.953 1.979 1.966 1.976 1.967 0.010
0.007 0.010 0.008 0.010 0.215 0.228 0.230
17 11.136 0.335 0.238 1.964 1.977 1.968 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.222
18 11.115 0.306 0.256 1.952 1.977 1.964 1.974 1.960 0.011
0.008 0.010 0.008 0.010 0.220 0.230 0.227
19 11.133 0.327 0.245 1.951 1.974 1.960 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.130 0.311 0.251 1.971 1.974 1.971 1.976 1.952 0.009
0.007 0.010 0.007 0.010 0.225 0.233 0.222
21 11.138 0.332 0.241 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.223
22 11.131 0.080 0.410 1.975 1.976 1.981 1.974 1.978 0.006
0.007 0.004 0.005 0.006 0.251 0.241 0.235
23 11.141 0.336 0.238 1.952 1.974 1.967 1.974 1.964 0.010
0.009 0.011 0.009 0.010 0.231 0.234 0.224
24 11.157 0.423 0.221 1.968 1.987 1.966 1.983 1.966 0.010
0.003 0.003 0.006 0.011 0.214 0.173 0.224
37 11.188 0.279 0.288 1.976 1.980 1.968 1.976 1.974 0.005
0.004 0.006 0.005 0.006 0.235 0.243 0.242
38 11.181 0.366 0.220 1.973 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.190 0.346 0.241 1.975 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.005 0.223 0.227 0.244
40 11.186 0.370 0.218 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.189 0.359 0.226 1.976 1.977 1.974 1.979 1.974 0.005
0.006 0.007 0.005 0.006 0.233 0.227 0.236
42 11.179 0.372 0.215 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.230 0.222 0.229
43 11.186 0.367 0.221 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.235
44 11.189 0.377 0.212 1.975 1.980 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.191 0.378 0.215 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.232 0.222 0.234
46 11.196 0.388 0.211 1.978 1.978 1.973 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.236 0.221 0.227
47 11.198 0.384 0.211 1.973 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.236
48 11.183 0.341 0.244 1.977 1.976 1.971 1.980 1.974 0.006
0.006 0.008 0.005 0.005 0.239 0.228 0.222
61 11.170 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.159 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
66 11.178 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.234 0.234
67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.169 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.227
70 11.174 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
71 11.176 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.479 0.033 0.172 0.282 0.155 0.123 0.061 0.142
0.155 0.126 0.105 0.142 0.162
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 34. Mean atomic displacement = 0.0177
* Maximum dynamic memory allocated = 1572 MB
siesta: ==============================
Begin CG move = 99
==============================
outcoor: Atomic coordinates (fractional):
0.48576695 0.42030272 0.37759790 1 1 O
0.48193496 0.91955246 0.37388886 1 2 O
0.98582438 0.15587195 0.38168102 1 3 O
0.99394585 0.64912172 0.37663404 1 4 O
0.65402786 0.16924197 0.37554500 1 5 O
0.64049113 0.67702521 0.38235912 1 6 O
0.82755639 0.42375261 0.37973426 1 7 O
0.82058808 0.91213570 0.37598139 1 8 O
0.14538405 0.43168013 0.37739306 1 9 O
0.14976371 0.91208089 0.37638486 1 10 O
0.31556933 0.17076524 0.37614440 1 11 O
0.30695615 0.66239913 0.37777583 1 12 O
0.65235129 0.33816640 0.36779891 2 13 Zn
0.65063056 0.83692398 0.36587858 2 14 Zn
0.99446487 0.32151185 0.38473787 2 15 Zn
0.98485479 0.82703648 0.36708883 2 16 Zn
0.31832330 0.33903637 0.36763703 2 17 Zn
0.31718216 0.82993908 0.36687208 2 18 Zn
0.48445919 0.08801837 0.36559917 2 19 Zn
0.48451151 0.58777462 0.36764634 2 20 Zn
0.15071417 0.07872386 0.36764303 2 21 Zn
-0.05949230 0.49276735 0.34737168 2 22 Zn
0.81941989 0.08000396 0.36737875 2 23 Zn
0.80469037 0.59736551 0.38733435 2 24 Zn
0.64683943 0.33499074 0.32420961 1 25 O
0.65288843 0.82951144 0.32290926 1 26 O
0.98122319 0.34416324 0.32322805 1 27 O
0.98466361 0.83588197 0.32378137 1 28 O
0.31912059 0.33668936 0.32407814 1 29 O
0.31407451 0.82898792 0.32297432 1 30 O
0.48379092 0.08301179 0.32190490 1 31 O
0.48148975 0.58731524 0.32387088 1 32 O
0.15017081 0.08819896 0.32361558 1 33 O
0.14127270 0.58074057 0.32822532 1 34 O
0.81900539 0.08762673 0.32313242 1 35 O
0.82384752 0.57987539 0.32008393 1 36 O
0.80534798 0.40850630 0.30694293 2 37 Zn
0.81746765 0.92023260 0.30971721 2 38 Zn
0.15392436 0.41318318 0.30933574 2 39 Zn
0.15132351 0.92108910 0.30985303 2 40 Zn
0.48356455 0.42090077 0.30976112 2 41 Zn
0.48341114 0.91257081 0.30978203 2 42 Zn
0.65060962 0.16948244 0.30919056 2 43 Zn
0.65106686 0.66309169 0.30911636 2 44 Zn
0.31767910 0.17108148 0.30925086 2 45 Zn
0.30964322 0.66305554 0.30932497 2 46 Zn
0.98461626 0.17237688 0.30961114 2 47 Zn
0.98477589 0.67634483 0.30746789 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15945181 0.58657553 0.36870848 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 100
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3572 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8068 -117982.7823 -117982.8677 0.1264 -5.0723
Dipole moment in unit cell = -0.0000 0.0000 -7.3303 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 2 -117984.9610 -117982.5633 -117982.6496 1.6482 -4.8077
Dipole moment in unit cell = -0.0000 0.0000 -7.3476 D
Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e
siesta: 3 -117982.8033 -117982.7822 -117982.8195 0.0588 -5.0819
Dipole moment in unit cell = -0.0000 0.0000 -7.3522 D
Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e
siesta: 4 -117982.8004 -117982.7825 -117982.8676 0.0437 -5.0819
Dipole moment in unit cell = -0.0000 0.0000 -7.3632 D
Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e
siesta: 5 -117982.7988 -117982.7827 -117982.8676 0.0365 -5.0822
Dipole moment in unit cell = -0.0000 0.0000 -7.3890 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 6 -117982.7957 -117982.7833 -117982.8680 0.0327 -5.0831
Dipole moment in unit cell = -0.0000 0.0000 -7.3774 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 7 -117982.7943 -117982.7846 -117982.8690 0.0243 -5.0936
Dipole moment in unit cell = -0.0000 0.0000 -7.3593 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: 8 -117982.7932 -117982.7857 -117982.8699 0.0215 -5.0990
Dipole moment in unit cell = -0.0000 0.0000 -7.4122 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 9 -117982.7946 -117982.7851 -117982.8706 0.0289 -5.0982
Dipole moment in unit cell = -0.0000 0.0000 -7.4404 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 10 -117982.7938 -117982.7850 -117982.8691 0.0238 -5.0953
Dipole moment in unit cell = -0.0000 0.0000 -7.4631 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 11 -117982.7912 -117982.7857 -117982.8697 0.0143 -5.0915
Dipole moment in unit cell = -0.0000 0.0000 -7.4607 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 12 -117982.7913 -117982.7859 -117982.8712 0.0121 -5.0919
Dipole moment in unit cell = -0.0000 0.0000 -7.4578 D
Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e
siesta: 13 -117982.7915 -117982.7866 -117982.8720 0.0081 -5.0911
Dipole moment in unit cell = -0.0000 0.0000 -7.4622 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 14 -117982.7914 -117982.7867 -117982.8716 0.0063 -5.0904
Dipole moment in unit cell = -0.0000 0.0000 -7.4373 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 15 -117982.7910 -117982.7880 -117982.8730 0.0034 -5.0920
Dipole moment in unit cell = -0.0000 0.0000 -7.4260 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 16 -117982.7911 -117982.7883 -117982.8735 0.0033 -5.0932
Dipole moment in unit cell = -0.0000 0.0000 -7.4173 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 17 -117982.7911 -117982.7888 -117982.8739 0.0021 -5.0937
Dipole moment in unit cell = -0.0000 0.0000 -7.4213 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 18 -117982.7912 -117982.7888 -117982.8740 0.0019 -5.0930
Dipole moment in unit cell = -0.0000 0.0000 -7.4165 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 19 -117982.7910 -117982.7891 -117982.8742 0.0021 -5.0922
Dipole moment in unit cell = -0.0000 0.0000 -7.4190 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 20 -117982.7910 -117982.7894 -117982.8745 0.0010 -5.0908
Dipole moment in unit cell = -0.0000 0.0000 -7.4212 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 21 -117982.7910 -117982.7897 -117982.8748 0.0009 -5.0905
Dipole moment in unit cell = -0.0000 0.0000 -7.4203 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 22 -117982.7910 -117982.7897 -117982.8748 0.0006 -5.0907
Dipole moment in unit cell = -0.0000 0.0000 -7.4195 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 23 -117982.7910 -117982.7898 -117982.8750 0.0005 -5.0907
Dipole moment in unit cell = -0.0000 0.0000 -7.4217 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: E_KS(eV) = -117982.7900
siesta: Atomic forces (eV/Ang):
1 0.056630 0.172068 0.055302
2 -0.018448 0.038226 0.005228
3 -0.057784 0.131577 0.078598
4 -0.157948 0.059117 -0.162692
5 -0.049389 0.018618 0.034812
6 -0.194062 0.100775 -0.060939
7 0.069736 0.113131 -0.008514
8 -0.094364 -0.015870 0.086286
9 0.115943 0.136321 -0.134714
10 0.068301 -0.051020 0.002670
11 -0.039537 -0.050367 -0.084203
12 0.110529 -0.074523 -0.045234
13 0.021398 -0.109012 -0.035436
14 -0.015942 -0.051716 -0.040053
15 -0.100632 -0.288671 -0.121974
16 0.068903 0.015397 -0.060357
17 -0.126681 -0.189920 -0.050551
18 0.055598 0.041534 0.004300
19 -0.099945 0.072792 0.024514
20 -0.014810 -0.057342 0.077315
21 0.243494 0.142139 -0.048722
22 0.098593 -0.019117 0.106898
23 -0.116489 -0.013144 0.020323
24 0.350313 -0.166415 0.168994
25 -0.011620 -0.020404 0.029776
26 -0.009736 0.081869 0.001058
27 -0.088051 -0.042861 0.107193
28 0.012240 -0.033561 -0.074941
29 -0.077717 0.010865 -0.066132
30 0.016131 0.035056 0.014307
31 -0.000985 0.006470 0.017820
32 -0.044261 0.064924 -0.000466
33 -0.001478 0.022264 -0.038951
34 0.054934 0.052611 0.089457
35 -0.025344 -0.000080 0.070617
36 0.007591 0.041522 -0.060263
37 0.013656 -0.008065 0.051518
38 -0.003857 0.113418 0.004340
39 -0.031868 -0.043965 -0.078436
40 0.008484 0.057998 -0.030161
41 0.030542 -0.026810 -0.025454
42 0.026161 0.051201 -0.026718
43 0.002089 0.011629 0.048793
44 0.005985 -0.000793 0.020223
45 0.013530 -0.119892 0.004760
46 0.101733 0.001806 -0.003761
47 -0.019061 -0.022265 0.001127
48 -0.043305 0.026673 0.124835
49 -0.030491 -0.028412 -0.830568
50 0.036595 -0.014031 0.326539
51 0.039370 0.162831 0.430246
52 -0.034466 -0.004674 0.368800
53 0.024426 0.063626 0.412423
54 -0.008413 -0.055155 0.287569
55 0.049154 0.131772 0.516420
56 0.027308 -0.084408 0.520766
57 0.001485 0.159520 0.587448
58 0.174034 0.004708 0.146134
59 -0.046586 0.118094 0.517218
60 -0.205381 -0.167617 0.774861
61 -0.017493 0.026294 0.116128
62 -0.118504 0.075301 0.087758
63 -0.006390 0.003536 0.169339
64 0.047406 0.058431 0.045265
65 0.030972 0.028854 0.110456
66 0.073393 0.015809 -0.131374
67 0.066817 -0.120848 -0.106368
68 0.027608 0.065102 0.001792
69 0.027122 -0.142151 -0.104230
70 0.005602 0.148901 -0.116975
71 -0.115342 -0.139618 -0.215623
72 -0.030065 0.005637 0.002279
73 0.008300 0.006895 -0.054781
74 0.027611 0.000260 0.015761
75 0.001748 0.007733 -0.059931
76 -0.006310 0.012067 -0.023159
77 -0.005080 0.004501 -0.058497
78 -0.016615 0.002651 -0.001487
79 -0.009253 0.022448 0.012012
80 -0.007816 -0.020948 0.006926
81 0.001520 0.029789 0.034042
82 -0.000101 -0.023501 0.019899
83 0.006731 0.020528 0.010004
84 0.009250 -0.011670 -0.006361
85 -0.000090 0.017990 0.099853
86 0.003356 0.046725 0.062009
87 0.003195 0.028595 0.110797
88 0.006482 0.042609 0.086467
89 -0.005135 0.022371 0.110327
90 -0.012434 0.049639 0.101859
91 0.009139 -0.023434 -0.112428
92 0.004455 -0.008055 -0.102901
93 -0.008365 -0.027679 -0.119183
94 -0.009323 -0.011400 -0.101901
95 -0.001575 -0.022183 -0.107537
96 0.004411 -0.004332 -0.093274
97 -0.001252 0.024957 0.150887
98 -0.001534 0.018731 0.157917
99 -0.000145 0.027455 0.155909
100 -0.000141 0.019649 0.161361
101 0.001962 0.024471 0.151023
102 0.003129 0.017177 0.158902
103 0.003613 -0.015292 0.020126
104 0.004277 -0.019588 0.012651
105 -0.001073 -0.015911 0.013802
106 -0.001721 -0.019859 0.008969
107 -0.002321 -0.014464 0.018213
108 -0.001416 -0.018768 0.016125
109 0.000145 -0.171626 -0.166362
110 -0.000212 -0.169015 -0.170827
111 0.001856 -0.170049 -0.167664
112 0.001343 -0.167782 -0.172096
113 -0.003061 -0.170156 -0.168265
114 -0.001948 -0.167913 -0.173068
115 0.000143 0.066960 -0.204864
116 -0.001574 0.072600 -0.203946
117 -0.002280 0.065973 -0.201462
118 -0.001752 0.071096 -0.202853
119 0.001888 0.064200 -0.203556
120 0.001496 0.071769 -0.202252
121 -0.000149 0.067940 -0.342807
122 -0.000122 0.065872 -0.339307
123 0.000673 0.069052 -0.336624
124 0.000615 0.066608 -0.335791
125 -0.000569 0.067170 -0.350158
126 -0.000288 0.064688 -0.350445
127 -0.000057 -0.029928 -0.205238
128 0.000086 -0.030645 -0.207419
129 0.000135 -0.030685 -0.210123
130 -0.000031 -0.031011 -0.209670
131 -0.000081 -0.028793 -0.196879
132 -0.000130 -0.028881 -0.195859
133 -0.025431 -0.196020 -0.178799
----------------------------------------
Tot 0.105535 0.137272 -0.933238
----------------------------------------
Max 0.830568
Res 0.128745 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.350313 constrained
Stress-tensor-Voigt (kbar): -18.45 -17.30 -8.17 -0.05 -0.59 -0.07
(Free)E + p*V (eV/cell) -117934.4387
Target enthalpy (eV/cell) -117982.8752
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.848 -0.027 1.634 1.897 1.670 -0.078 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.739 1.846 -0.026 1.648 1.880 1.649 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.760 1.847 -0.029 1.654 1.912 1.634 -0.073 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.800 -0.017 1.711 1.818 1.717 -0.092 -0.100 -0.093
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.656 1.894 1.623 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.765 1.847 -0.030 1.653 1.885 1.667 -0.081 -0.128 -0.075
0.007 0.005 0.004 0.005 0.007
7 6.786 1.873 -0.046 1.700 1.811 1.722 -0.095 -0.111 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.754 1.849 -0.029 1.664 1.900 1.635 -0.081 -0.139 -0.075
0.007 0.006 0.004 0.006 0.006
9 6.764 1.790 -0.011 1.712 1.834 1.687 -0.086 -0.100 -0.086
0.003 0.004 0.003 0.005 0.009
10 6.747 1.845 -0.025 1.675 1.887 1.628 -0.079 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
11 6.729 1.851 -0.026 1.654 1.893 1.618 -0.075 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
12 6.788 1.797 -0.013 1.683 1.839 1.720 -0.078 -0.100 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.754 1.752 1.751 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.745 1.753 1.755 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.806 1.870 -0.048 1.721 1.819 1.732 -0.105 -0.118 -0.098
0.009 0.006 0.006 0.006 0.006
28 6.800 1.859 -0.041 1.745 1.753 1.756 -0.096 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.805 1.859 -0.041 1.752 1.756 1.752 -0.101 -0.108 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.039 1.740 1.758 1.748 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.007 0.007
31 6.793 1.860 -0.040 1.748 1.748 1.749 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.796 1.857 -0.039 1.752 1.761 1.735 -0.100 -0.107 -0.097
0.007 0.007 0.005 0.007 0.006
33 6.791 1.861 -0.040 1.746 1.754 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.766 1.829 -0.027 1.772 1.697 1.759 -0.102 -0.084 -0.107
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.745 1.758 1.742 -0.097 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.815 1.862 -0.047 1.739 1.823 1.729 -0.106 -0.116 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.841 1.856 -0.046 1.781 1.759 1.776 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.766 1.750 1.769 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.758 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.811 1.855 -0.041 1.757 1.756 1.759 -0.101 -0.108 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.826 1.856 -0.044 1.771 1.753 1.771 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.809 1.855 -0.041 1.761 1.750 1.758 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.145 0.353 0.225 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.228 0.226 0.223
14 11.135 0.316 0.250 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.155 0.410 0.226 1.966 1.982 1.967 1.989 1.964 0.011
0.006 0.003 0.003 0.010 0.233 0.178 0.206
16 11.128 0.322 0.245 1.953 1.979 1.966 1.976 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.229 0.230
17 11.133 0.329 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.223
18 11.114 0.305 0.256 1.953 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.010 0.220 0.229 0.227
19 11.136 0.330 0.243 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.134 0.318 0.246 1.971 1.975 1.972 1.977 1.954 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.221
21 11.137 0.329 0.243 1.946 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.223
22 11.136 0.088 0.406 1.975 1.976 1.981 1.975 1.978 0.006
0.007 0.004 0.005 0.006 0.251 0.242 0.235
23 11.137 0.331 0.241 1.950 1.974 1.966 1.974 1.962 0.010
0.009 0.011 0.009 0.011 0.230 0.235 0.225
24 11.159 0.423 0.221 1.968 1.987 1.967 1.982 1.966 0.010
0.003 0.003 0.006 0.011 0.215 0.174 0.224
37 11.189 0.279 0.289 1.976 1.979 1.968 1.976 1.974 0.005
0.004 0.006 0.005 0.006 0.235 0.243 0.243
38 11.182 0.368 0.219 1.973 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.224 0.229
39 11.187 0.343 0.242 1.975 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.005 0.223 0.227 0.243
40 11.186 0.371 0.218 1.972 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.188 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.005
0.006 0.007 0.005 0.006 0.233 0.227 0.236
42 11.178 0.371 0.216 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.230 0.222 0.229
43 11.190 0.373 0.218 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.235
44 11.187 0.375 0.213 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.190 0.378 0.215 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.231 0.222 0.234
46 11.194 0.386 0.213 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.221 0.226
47 11.198 0.384 0.211 1.972 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.237
48 11.183 0.342 0.242 1.977 1.976 1.971 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.239 0.228 0.222
61 11.170 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.177 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
69 11.169 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
70 11.174 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.479 0.033 0.172 0.281 0.156 0.124 0.061 0.141
0.153 0.126 0.108 0.143 0.163
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1574 MB
siesta: ==============================
Begin CG move = 100
==============================
outcoor: Atomic coordinates (fractional):
0.48594380 0.42051804 0.37760924 1 1 O
0.48177606 0.91964816 0.37389851 1 2 O
0.98597757 0.15595241 0.38170434 1 3 O
0.99358703 0.64914682 0.37673375 1 4 O
0.65407725 0.16929159 0.37554016 1 5 O
0.64005143 0.67706085 0.38237865 1 6 O
0.82771992 0.42384811 0.37961749 1 7 O
0.82051734 0.91207625 0.37597677 1 8 O
0.14525203 0.43183099 0.37747409 1 9 O
0.14978540 0.91206162 0.37642094 1 10 O
0.31582533 0.17089525 0.37614384 1 11 O
0.30707415 0.66236142 0.37778500 1 12 O
0.65234285 0.33809165 0.36770900 2 13 Zn
0.65050813 0.83682532 0.36586804 2 14 Zn
0.99433748 0.32133554 0.38469571 2 15 Zn
0.98497037 0.82690424 0.36712099 2 16 Zn
0.31811927 0.33904913 0.36765059 2 17 Zn
0.31715811 0.82995811 0.36686811 2 18 Zn
0.48443744 0.08808825 0.36561181 2 19 Zn
0.48442832 0.58774978 0.36767930 2 20 Zn
0.15111865 0.07887224 0.36766951 2 21 Zn
-0.05923021 0.49274274 0.34737618 2 22 Zn
0.81957352 0.08005815 0.36728599 2 23 Zn
0.80455835 0.59723393 0.38727451 2 24 Zn
0.64679705 0.33489576 0.32417666 1 25 O
0.65288784 0.82950124 0.32290421 1 26 O
0.98126486 0.34405368 0.32318563 1 27 O
0.98471612 0.83574810 0.32375642 1 28 O
0.31913019 0.33651115 0.32408031 1 29 O
0.31398282 0.82894914 0.32297152 1 30 O
0.48389135 0.08297835 0.32191854 1 31 O
0.48134956 0.58738844 0.32385823 1 32 O
0.15015199 0.08813434 0.32364205 1 33 O
0.14124512 0.58058693 0.32834043 1 34 O
0.81892708 0.08756346 0.32310394 1 35 O
0.82396885 0.57987442 0.32006045 1 36 O
0.80545815 0.40862761 0.30695214 2 37 Zn
0.81746007 0.92023537 0.30971880 2 38 Zn
0.15413608 0.41311586 0.30932581 2 39 Zn
0.15128090 0.92111694 0.30983580 2 40 Zn
0.48355212 0.42089602 0.30974222 2 41 Zn
0.48342617 0.91258884 0.30977235 2 42 Zn
0.65056929 0.16941850 0.30918818 2 43 Zn
0.65105454 0.66299279 0.30914604 2 44 Zn
0.31772266 0.17091561 0.30924296 2 45 Zn
0.30954384 0.66290387 0.30934633 2 46 Zn
0.98461573 0.17236074 0.30959511 2 47 Zn
0.98477748 0.67635585 0.30747923 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15918303 0.58651546 0.36884039 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 101
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.4316 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.7928 -117982.7909 -117982.8760 0.0148 -5.0957
Dipole moment in unit cell = -0.0000 0.0000 -7.6848 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 2 -117982.9721 -117982.7843 -117982.8695 1.0089 -4.9974
Dipole moment in unit cell = -0.0000 0.0000 -7.4378 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 3 -117982.7926 -117982.7908 -117982.8554 0.0140 -5.0948
Dipole moment in unit cell = -0.0000 0.0000 -7.4429 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 4 -117982.7924 -117982.7908 -117982.8760 0.0135 -5.0939
Dipole moment in unit cell = -0.0000 0.0000 -7.4378 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 5 -117982.7923 -117982.7910 -117982.8763 0.0113 -5.0930
Dipole moment in unit cell = -0.0000 0.0000 -7.4388 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 6 -117982.7923 -117982.7913 -117982.8766 0.0089 -5.0915
Dipole moment in unit cell = -0.0000 0.0000 -7.4448 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 7 -117982.7925 -117982.7916 -117982.8769 0.0053 -5.0899
Dipole moment in unit cell = -0.0000 0.0000 -7.4360 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 8 -117982.7925 -117982.7918 -117982.8769 0.0039 -5.0909
Dipole moment in unit cell = -0.0000 0.0000 -7.4206 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 9 -117982.7925 -117982.7921 -117982.8773 0.0063 -5.0927
Dipole moment in unit cell = -0.0000 0.0000 -7.4249 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 10 -117982.7925 -117982.7921 -117982.8774 0.0011 -5.0923
Dipole moment in unit cell = -0.0000 0.0000 -7.4250 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 11 -117982.7925 -117982.7921 -117982.8773 0.0008 -5.0924
Dipole moment in unit cell = -0.0000 0.0000 -7.4280 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 12 -117982.7924 -117982.7921 -117982.8772 0.0011 -5.0922
Dipole moment in unit cell = -0.0000 0.0000 -7.4310 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 13 -117982.7924 -117982.7922 -117982.8774 0.0010 -5.0920
Dipole moment in unit cell = -0.0000 0.0000 -7.4365 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 14 -117982.7923 -117982.7921 -117982.8773 0.0003 -5.0915
Dipole moment in unit cell = -0.0000 0.0000 -7.4351 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: E_KS(eV) = -117982.7921
siesta: Atomic forces (eV/Ang):
1 0.030423 0.110937 0.045317
2 0.000852 0.029314 0.002327
3 -0.067511 0.073284 0.065354
4 -0.104210 0.068831 -0.169554
5 -0.035252 0.007648 0.031226
6 -0.122345 0.088281 -0.046675
7 0.043082 0.087218 0.002987
8 -0.084617 -0.004344 0.071832
9 0.113910 0.086490 -0.117419
10 0.063155 -0.029589 -0.004560
11 -0.051360 -0.049883 -0.072368
12 0.054982 -0.072808 -0.048219
13 0.007128 -0.085864 0.007807
14 -0.012045 -0.028392 -0.034541
15 -0.074340 -0.242148 -0.103250
16 0.043200 0.037707 -0.066818
17 -0.070745 -0.149710 -0.049902
18 0.053483 0.028032 0.000333
19 -0.075371 0.058162 0.019117
20 -0.019021 -0.048176 0.048682
21 0.187311 0.103247 -0.048788
22 0.097612 -0.023261 0.076996
23 -0.125509 -0.021697 0.050292
24 0.284145 -0.108342 0.162540
25 -0.003259 -0.007654 0.024937
26 -0.010557 0.079103 0.002006
27 -0.075336 -0.032707 0.108308
28 0.005817 -0.011447 -0.050946
29 -0.067560 0.020036 -0.060942
30 0.022293 0.036026 0.010339
31 -0.012190 0.002026 0.015623
32 -0.033253 0.044492 0.004185
33 -0.001894 0.028595 -0.042855
34 0.042647 0.055893 0.065495
35 -0.011191 0.008507 0.076269
36 0.003050 0.040871 -0.044498
37 0.002873 -0.013524 0.044996
38 0.000933 0.097513 0.000241
39 -0.047188 -0.031329 -0.071390
40 0.015990 0.048777 -0.022591
41 0.024428 -0.023682 -0.014247
42 0.013609 0.038349 -0.020835
43 0.003670 0.015650 0.039960
44 0.010131 0.014210 0.004741
45 0.008113 -0.096875 0.010131
46 0.098583 0.032702 -0.013044
47 -0.012828 -0.022535 0.006359
48 -0.031218 0.014759 0.111603
49 -0.031946 -0.029198 -0.829874
50 0.037135 -0.013074 0.326156
51 0.041532 0.164069 0.430089
52 -0.033970 -0.002885 0.364522
53 0.022464 0.063191 0.409133
54 -0.009625 -0.053477 0.285983
55 0.048034 0.130742 0.514544
56 0.026963 -0.085204 0.525045
57 0.003067 0.157433 0.584684
58 0.176568 0.003389 0.148960
59 -0.046879 0.116748 0.517578
60 -0.208153 -0.169730 0.779162
61 -0.018321 0.025702 0.115426
62 -0.119491 0.076246 0.088955
63 -0.004716 0.003430 0.167241
64 0.048646 0.061665 0.045975
65 0.030193 0.028626 0.108001
66 0.072863 0.018166 -0.132151
67 0.067085 -0.121034 -0.108314
68 0.027897 0.062689 0.002451
69 0.024807 -0.141271 -0.103462
70 0.004237 0.147320 -0.116754
71 -0.112574 -0.139562 -0.214699
72 -0.029081 0.002845 0.003327
73 0.008447 0.006939 -0.054693
74 0.027818 0.000083 0.014795
75 0.001413 0.007829 -0.059376
76 -0.006703 0.011492 -0.023500
77 -0.004864 0.004642 -0.057772
78 -0.016494 0.002218 -0.001740
79 -0.009264 0.022274 0.012952
80 -0.007979 -0.020559 0.007239
81 0.002019 0.029610 0.034388
82 0.000224 -0.023202 0.019938
83 0.006311 0.020411 0.010093
84 0.009062 -0.011246 -0.006664
85 -0.000290 0.017932 0.099663
86 0.003203 0.046495 0.062317
87 0.003260 0.028458 0.110367
88 0.006457 0.042404 0.086686
89 -0.004994 0.022362 0.110275
90 -0.012252 0.049544 0.102440
91 0.008972 -0.022991 -0.112635
92 0.004345 -0.008237 -0.103102
93 -0.008455 -0.027258 -0.118972
94 -0.009418 -0.011539 -0.101822
95 -0.001326 -0.021838 -0.107724
96 0.004615 -0.004512 -0.093408
97 -0.001267 0.025002 0.151082
98 -0.001544 0.018773 0.157927
99 -0.000096 0.027475 0.156065
100 -0.000108 0.019704 0.161309
101 0.001921 0.024467 0.151144
102 0.003086 0.017195 0.158859
103 0.003614 -0.015401 0.020215
104 0.004283 -0.019539 0.012724
105 -0.001122 -0.016006 0.013925
106 -0.001770 -0.019819 0.009072
107 -0.002297 -0.014577 0.018317
108 -0.001387 -0.018726 0.016265
109 0.000188 -0.171656 -0.166416
110 -0.000187 -0.168968 -0.170795
111 0.001837 -0.170068 -0.167726
112 0.001323 -0.167734 -0.172039
113 -0.003079 -0.170190 -0.168294
114 -0.001951 -0.167876 -0.172988
115 0.000121 0.066976 -0.204890
116 -0.001602 0.072562 -0.203943
117 -0.002264 0.065974 -0.201470
118 -0.001734 0.071067 -0.202833
119 0.001899 0.064223 -0.203612
120 0.001514 0.071740 -0.202277
121 -0.000162 0.067996 -0.342531
122 -0.000119 0.065912 -0.339047
123 0.000686 0.069100 -0.336357
124 0.000615 0.066655 -0.335549
125 -0.000570 0.067213 -0.349882
126 -0.000285 0.064744 -0.350181
127 -0.000058 -0.029973 -0.205562
128 0.000087 -0.030692 -0.207747
129 0.000136 -0.030731 -0.210447
130 -0.000032 -0.031059 -0.209997
131 -0.000082 -0.028839 -0.197204
132 -0.000130 -0.028928 -0.196187
133 0.016712 -0.138129 -0.184470
----------------------------------------
Tot 0.119635 0.228699 -0.927251
----------------------------------------
Max 0.829874
Res 0.125349 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.284145 constrained
Stress-tensor-Voigt (kbar): -18.38 -17.36 -8.17 -0.06 -0.59 -0.07
(Free)E + p*V (eV/cell) -117934.4523
Target enthalpy (eV/cell) -117982.8773
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.848 -0.027 1.633 1.896 1.670 -0.078 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.026 1.648 1.880 1.649 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.760 1.847 -0.029 1.654 1.912 1.634 -0.072 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.800 -0.017 1.711 1.818 1.716 -0.092 -0.100 -0.093
0.007 0.006 0.004 0.004 0.005
5 6.735 1.851 -0.027 1.656 1.893 1.623 -0.077 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.765 1.847 -0.030 1.653 1.885 1.667 -0.081 -0.128 -0.075
0.007 0.005 0.004 0.005 0.007
7 6.786 1.873 -0.046 1.701 1.811 1.723 -0.096 -0.111 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.753 1.849 -0.029 1.664 1.899 1.635 -0.081 -0.138 -0.075
0.007 0.006 0.004 0.006 0.006
9 6.764 1.790 -0.011 1.713 1.834 1.688 -0.086 -0.100 -0.086
0.003 0.004 0.003 0.005 0.009
10 6.747 1.845 -0.025 1.675 1.886 1.628 -0.079 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
11 6.731 1.851 -0.026 1.654 1.894 1.618 -0.075 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
12 6.787 1.797 -0.013 1.683 1.840 1.719 -0.078 -0.100 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.805 1.860 -0.043 1.754 1.752 1.752 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.745 1.752 1.755 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.806 1.870 -0.048 1.721 1.819 1.732 -0.105 -0.118 -0.098
0.009 0.006 0.006 0.006 0.006
28 6.800 1.859 -0.041 1.745 1.753 1.756 -0.096 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.805 1.859 -0.041 1.751 1.756 1.752 -0.101 -0.108 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.739 1.758 1.748 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.007 0.007
31 6.793 1.860 -0.040 1.748 1.748 1.750 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.795 1.857 -0.039 1.752 1.762 1.734 -0.100 -0.107 -0.097
0.007 0.007 0.005 0.007 0.006
33 6.791 1.861 -0.040 1.746 1.753 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.765 1.829 -0.027 1.772 1.697 1.758 -0.102 -0.084 -0.107
0.006 0.004 0.007 0.005 0.006
35 6.794 1.860 -0.041 1.745 1.758 1.742 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.815 1.862 -0.047 1.739 1.824 1.729 -0.106 -0.116 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.841 1.856 -0.046 1.781 1.760 1.775 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.766 1.750 1.769 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.756 1.758 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.811 1.855 -0.041 1.757 1.756 1.759 -0.101 -0.108 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.826 1.856 -0.044 1.771 1.753 1.771 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.809 1.855 -0.041 1.761 1.750 1.758 -0.102 -0.106 -0.101
0.007 0.007 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.145 0.353 0.225 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.228 0.226 0.223
14 11.136 0.316 0.250 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.155 0.410 0.226 1.966 1.982 1.967 1.989 1.964 0.011
0.006 0.003 0.003 0.010 0.233 0.179 0.206
16 11.128 0.323 0.245 1.953 1.979 1.966 1.976 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.229 0.230
17 11.133 0.330 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.222
18 11.114 0.305 0.256 1.953 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.010 0.220 0.229 0.227
19 11.136 0.329 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.133 0.317 0.247 1.971 1.975 1.972 1.977 1.954 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.221
21 11.137 0.330 0.242 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.223
22 11.135 0.086 0.407 1.975 1.976 1.981 1.975 1.978 0.006
0.007 0.004 0.005 0.006 0.251 0.242 0.235
23 11.138 0.332 0.240 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.009 0.011 0.230 0.235 0.225
24 11.158 0.423 0.221 1.968 1.987 1.967 1.982 1.966 0.010
0.003 0.003 0.006 0.011 0.214 0.174 0.224
37 11.189 0.279 0.289 1.976 1.979 1.968 1.976 1.974 0.005
0.004 0.006 0.005 0.006 0.235 0.243 0.243
38 11.182 0.367 0.220 1.973 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.187 0.344 0.242 1.975 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.005 0.223 0.227 0.243
40 11.186 0.370 0.218 1.972 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.188 0.358 0.227 1.976 1.977 1.974 1.979 1.973 0.005
0.006 0.007 0.005 0.006 0.233 0.227 0.236
42 11.179 0.371 0.215 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.230 0.222 0.229
43 11.190 0.372 0.218 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.235
44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.190 0.378 0.215 1.974 1.978 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.231 0.222 0.234
46 11.194 0.386 0.212 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.236 0.221 0.226
47 11.198 0.384 0.211 1.973 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.237
48 11.183 0.342 0.243 1.977 1.976 1.971 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.239 0.228 0.222
61 11.170 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.177 0.330 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
69 11.169 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
70 11.174 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.479 0.033 0.172 0.282 0.156 0.124 0.061 0.141
0.154 0.126 0.107 0.143 0.163
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 35. Mean atomic displacement = 0.0145
* Maximum dynamic memory allocated = 1577 MB
siesta: ==============================
Begin CG move = 101
==============================
outcoor: Atomic coordinates (fractional):
0.48557410 0.42049489 0.37763760 1 1 O
0.48231210 0.91951266 0.37386974 1 2 O
0.98497843 0.15614314 0.38172201 1 3 O
0.99402989 0.64949425 0.37615363 1 4 O
0.65365757 0.16917404 0.37560190 1 5 O
0.64063285 0.67749497 0.38224535 1 6 O
0.82748617 0.42407595 0.38001127 1 7 O
0.82014125 0.91224730 0.37609707 1 8 O
0.14651620 0.43186966 0.37703238 1 9 O
0.15016985 0.91194054 0.37629397 1 10 O
0.31460016 0.17014921 0.37604004 1 11 O
0.30707833 0.66203111 0.37768401 1 12 O
0.65242256 0.33780309 0.36802022 2 13 Zn
0.65082929 0.83697647 0.36585273 2 14 Zn
0.99422463 0.32040674 0.38468550 2 15 Zn
0.98489739 0.82758144 0.36691615 2 16 Zn
0.31828798 0.33806883 0.36753249 2 17 Zn
0.31762516 0.83007024 0.36688184 2 18 Zn
0.48396483 0.08821951 0.36559759 2 19 Zn
0.48456819 0.58753086 0.36764046 2 20 Zn
0.15112456 0.07902416 0.36750995 2 21 Zn
-0.05939823 0.49267910 0.34747361 2 22 Zn
0.81815342 0.07974152 0.36766876 2 23 Zn
0.80705374 0.59699409 0.38771144 2 24 Zn
0.64691480 0.33516457 0.32432297 1 25 O
0.65281346 0.83003072 0.32292397 1 26 O
0.98058103 0.34421418 0.32348527 1 27 O
0.98458308 0.83612282 0.32376524 1 28 O
0.31860952 0.33723094 0.32398406 1 29 O
0.31444983 0.82930414 0.32299595 1 30 O
0.48346830 0.08310255 0.32189588 1 31 O
0.48157657 0.58742304 0.32390651 1 32 O
0.15020104 0.08852893 0.32349121 1 33 O
0.14164557 0.58144937 0.32805219 1 34 O
0.81910731 0.08782775 0.32331030 1 35 O
0.82358628 0.58013366 0.32007375 1 36 O
0.80511156 0.40813837 0.30698716 2 37 Zn
0.81749209 0.92083695 0.30971384 2 38 Zn
0.15308873 0.41314411 0.30925468 2 39 Zn
0.15153866 0.92132963 0.30986025 2 40 Zn
0.48377025 0.42076354 0.30978445 2 41 Zn
0.48347450 0.91276894 0.30977420 2 42 Zn
0.65073031 0.16972974 0.30925448 2 43 Zn
0.65116887 0.66341162 0.30905401 2 44 Zn
0.31763608 0.17086195 0.30928408 2 45 Zn
0.31058826 0.66361448 0.30925604 2 46 Zn
0.98452471 0.17227340 0.30965787 2 47 Zn
0.98454639 0.67641154 0.30760438 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16020023 0.58585057 0.36813110 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 102
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3063 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8335 -117982.8372 -117982.9224 0.0487 -5.0813
Dipole moment in unit cell = -0.0000 0.0000 -8.2998 D
Electric field for dipole correction = 0.000000 -0.000000 0.002294 Ry/Bohr/e
siesta: 2 -117985.1412 -117982.6803 -117982.7624 1.4983 -4.3629
Dipole moment in unit cell = -0.0000 0.0000 -7.3558 D
Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e
siesta: 3 -117982.8247 -117982.8357 -117982.8809 0.0368 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.3594 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: 4 -117982.8243 -117982.8353 -117982.9185 0.0362 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -7.3428 D
Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e
siesta: 5 -117982.8234 -117982.8348 -117982.9181 0.0345 -5.0825
Dipole moment in unit cell = -0.0000 0.0000 -7.3871 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 6 -117982.8256 -117982.8294 -117982.9124 0.0784 -5.0801
Dipole moment in unit cell = -0.0000 0.0000 -7.3734 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 7 -117982.8209 -117982.8260 -117982.9113 0.0261 -5.0912
Dipole moment in unit cell = -0.0000 0.0000 -7.4116 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 8 -117982.8199 -117982.8219 -117982.9064 0.0136 -5.0933
Dipole moment in unit cell = -0.0000 0.0000 -7.4198 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 9 -117982.8200 -117982.8192 -117982.9042 0.0302 -5.0956
Dipole moment in unit cell = -0.0000 0.0000 -7.4003 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 10 -117982.8196 -117982.8185 -117982.9041 0.0173 -5.0968
Dipole moment in unit cell = -0.0000 0.0000 -7.4252 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 11 -117982.8194 -117982.8170 -117982.9023 0.0129 -5.0937
Dipole moment in unit cell = -0.0000 0.0000 -7.4468 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 12 -117982.8197 -117982.8157 -117982.9003 0.0063 -5.0894
Dipole moment in unit cell = -0.0000 0.0000 -7.4400 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 13 -117982.8199 -117982.8157 -117982.8993 0.0043 -5.0887
Dipole moment in unit cell = -0.0000 0.0000 -7.4153 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 14 -117982.8195 -117982.8162 -117982.8994 0.0050 -5.0905
Dipole moment in unit cell = -0.0000 0.0000 -7.4042 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 15 -117982.8194 -117982.8163 -117982.9000 0.0044 -5.0906
Dipole moment in unit cell = -0.0000 0.0000 -7.3953 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 16 -117982.8194 -117982.8168 -117982.9005 0.0023 -5.0906
Dipole moment in unit cell = -0.0000 0.0000 -7.3972 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 17 -117982.8194 -117982.8169 -117982.9008 0.0033 -5.0899
Dipole moment in unit cell = -0.0000 0.0000 -7.3953 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 18 -117982.8193 -117982.8171 -117982.9010 0.0020 -5.0888
Dipole moment in unit cell = -0.0000 0.0000 -7.3953 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 19 -117982.8192 -117982.8174 -117982.9014 0.0010 -5.0881
Dipole moment in unit cell = -0.0000 0.0000 -7.3944 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 20 -117982.8192 -117982.8176 -117982.9016 0.0011 -5.0880
Dipole moment in unit cell = -0.0000 0.0000 -7.3960 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 21 -117982.8192 -117982.8177 -117982.9017 0.0008 -5.0881
Dipole moment in unit cell = -0.0000 0.0000 -7.3935 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 22 -117982.8191 -117982.8178 -117982.9019 0.0014 -5.0886
Dipole moment in unit cell = -0.0000 0.0000 -7.3955 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 23 -117982.8192 -117982.8182 -117982.9023 0.0007 -5.0885
Dipole moment in unit cell = -0.0000 0.0000 -7.3952 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 24 -117982.8192 -117982.8184 -117982.9024 0.0006 -5.0886
Dipole moment in unit cell = -0.0000 0.0000 -7.3951 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 25 -117982.8192 -117982.8185 -117982.9025 0.0004 -5.0886
Dipole moment in unit cell = -0.0000 0.0000 -7.3946 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8185
siesta: Atomic forces (eV/Ang):
1 0.047502 0.055608 0.038473
2 -0.037247 0.084802 0.016074
3 0.053102 -0.147371 0.020410
4 -0.030547 -0.019603 -0.128788
5 -0.120628 0.020644 0.064488
6 0.118659 -0.146746 0.018731
7 0.128360 0.024638 -0.044567
8 0.009012 -0.074712 0.089426
9 -0.103129 -0.078472 -0.098606
10 0.023028 0.027740 -0.001338
11 0.094387 0.037460 -0.026346
12 0.069307 -0.024578 -0.080876
13 -0.006976 0.033640 -0.106273
14 -0.050178 -0.088124 -0.053567
15 0.022095 0.138903 -0.146973
16 0.035457 -0.016157 -0.043245
17 -0.044028 0.014681 -0.029103
18 0.013640 -0.047509 0.016232
19 -0.040053 0.005914 0.021238
20 0.032808 0.024304 0.093861
21 -0.007616 0.006543 0.019708
22 -0.013454 0.002214 0.075837
23 0.064750 0.033279 -0.092741
24 -0.182139 0.142899 0.249207
25 -0.043682 -0.045300 0.047482
26 0.014585 0.043075 -0.023878
27 -0.055162 -0.068959 0.074340
28 0.022001 0.004847 -0.102911
29 -0.048925 -0.056796 -0.067001
30 -0.011910 0.033029 0.009271
31 0.055510 0.027408 0.025551
32 -0.010934 0.048843 -0.038376
33 -0.022090 -0.013633 0.003606
34 0.068762 -0.004178 0.022813
35 -0.051522 0.003682 0.056048
36 0.040243 -0.052858 -0.043170
37 0.060124 0.036867 0.017646
38 -0.020497 0.017735 0.001907
39 -0.025703 -0.033411 -0.018558
40 -0.011169 0.003800 -0.037130
41 -0.007223 0.018162 -0.026736
42 0.026603 0.034440 -0.033739
43 -0.023676 -0.019903 0.037949
44 -0.011553 -0.026453 0.076235
45 0.034101 -0.008106 -0.038888
46 0.090299 -0.061675 0.017866
47 -0.038705 0.016325 -0.018451
48 -0.026178 0.044093 0.018776
49 -0.027408 -0.036219 -0.789003
50 0.034882 -0.006197 0.330192
51 0.024547 0.159069 0.414013
52 -0.031174 -0.003786 0.372829
53 0.029041 0.065125 0.418301
54 -0.007971 -0.056740 0.282052
55 0.053088 0.132743 0.536773
56 0.021026 -0.077483 0.508516
57 -0.002904 0.164742 0.605288
58 0.173982 0.007419 0.181212
59 -0.047056 0.117987 0.513476
60 -0.195470 -0.161149 0.758324
61 -0.019871 0.028368 0.111925
62 -0.106375 0.079177 0.096809
63 -0.009427 0.007095 0.172680
64 0.048211 0.053441 0.042440
65 0.036083 0.030244 0.112567
66 0.061842 0.026439 -0.122871
67 0.072110 -0.127554 -0.099459
68 0.025964 0.068237 -0.002877
69 0.021679 -0.142810 -0.114260
70 0.007418 0.136546 -0.110121
71 -0.116386 -0.139016 -0.217957
72 -0.030038 0.007871 0.000216
73 0.008429 0.006906 -0.054506
74 0.025873 -0.000727 0.014203
75 0.002504 0.007401 -0.061153
76 -0.006413 0.012240 -0.022379
77 -0.005974 0.004682 -0.059259
78 -0.014451 0.001296 -0.001498
79 -0.010057 0.023789 0.012182
80 -0.007598 -0.021259 0.006640
81 0.001984 0.029623 0.034291
82 -0.000390 -0.021978 0.017757
83 0.006766 0.020515 0.009066
84 0.009368 -0.011856 -0.005597
85 0.000250 0.017703 0.099729
86 0.003014 0.047286 0.064524
87 0.003237 0.028169 0.112042
88 0.006141 0.043064 0.085861
89 -0.005575 0.022416 0.110714
90 -0.011761 0.049445 0.101268
91 0.009252 -0.023233 -0.112992
92 0.003937 -0.008182 -0.102500
93 -0.008726 -0.027231 -0.118886
94 -0.008452 -0.011839 -0.101980
95 -0.001318 -0.022467 -0.107370
96 0.004053 -0.004001 -0.093126
97 -0.001252 0.025046 0.150857
98 -0.001481 0.018670 0.157888
99 -0.000207 0.027542 0.155899
100 -0.000116 0.019568 0.161255
101 0.001993 0.024456 0.151002
102 0.003004 0.017269 0.158908
103 0.003649 -0.015366 0.020006
104 0.004128 -0.019510 0.012566
105 -0.001113 -0.015927 0.013832
106 -0.001691 -0.019883 0.008902
107 -0.002346 -0.014522 0.018182
108 -0.001340 -0.018716 0.015859
109 0.000152 -0.171682 -0.166333
110 -0.000210 -0.169006 -0.170938
111 0.001845 -0.170176 -0.167655
112 0.001327 -0.167778 -0.172146
113 -0.003032 -0.170213 -0.168344
114 -0.001916 -0.167953 -0.173033
115 0.000128 0.066985 -0.204926
116 -0.001526 0.072645 -0.203867
117 -0.002229 0.066005 -0.201480
118 -0.001735 0.071114 -0.202918
119 0.001871 0.064208 -0.203611
120 0.001441 0.071830 -0.202258
121 -0.000146 0.067992 -0.342610
122 -0.000117 0.065872 -0.339114
123 0.000671 0.069093 -0.336461
124 0.000612 0.066640 -0.335592
125 -0.000561 0.067230 -0.349972
126 -0.000293 0.064693 -0.350255
127 -0.000056 -0.029958 -0.205478
128 0.000085 -0.030685 -0.207661
129 0.000133 -0.030716 -0.210367
130 -0.000029 -0.031052 -0.209904
131 -0.000082 -0.028825 -0.197119
132 -0.000132 -0.028926 -0.196100
133 -0.024460 0.028649 -0.039354
----------------------------------------
Tot 0.074268 0.120947 -0.872328
----------------------------------------
Max 0.789003
Res 0.122946 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.249207 constrained
Stress-tensor-Voigt (kbar): -18.26 -17.40 -8.22 -0.16 -0.60 -0.06
(Free)E + p*V (eV/cell) -117934.5048
Target enthalpy (eV/cell) -117982.9026
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.848 -0.027 1.632 1.895 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.647 1.881 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.761 1.847 -0.029 1.652 1.913 1.636 -0.071 -0.133 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.768 1.801 -0.017 1.710 1.817 1.716 -0.093 -0.100 -0.092
0.007 0.006 0.004 0.003 0.005
5 6.740 1.850 -0.027 1.656 1.898 1.625 -0.077 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
6 6.759 1.847 -0.029 1.647 1.884 1.667 -0.080 -0.128 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.785 1.873 -0.046 1.699 1.811 1.722 -0.095 -0.111 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.755 1.849 -0.029 1.664 1.902 1.635 -0.081 -0.139 -0.075
0.007 0.006 0.004 0.006 0.006
9 6.764 1.790 -0.011 1.715 1.833 1.686 -0.087 -0.100 -0.086
0.003 0.004 0.003 0.005 0.008
10 6.747 1.845 -0.025 1.676 1.886 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.027 1.655 1.899 1.620 -0.076 -0.137 -0.077
0.006 0.006 0.003 0.006 0.006
12 6.785 1.797 -0.013 1.681 1.839 1.718 -0.078 -0.100 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.754 1.752 1.751 -0.101 -0.108 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.745 1.752 1.755 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.805 1.870 -0.048 1.721 1.816 1.733 -0.105 -0.117 -0.098
0.009 0.006 0.007 0.006 0.006
28 6.802 1.859 -0.041 1.746 1.753 1.757 -0.096 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.805 1.858 -0.041 1.752 1.757 1.751 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.794 1.857 -0.039 1.740 1.759 1.749 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.793 1.860 -0.040 1.748 1.750 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.795 1.857 -0.039 1.751 1.761 1.736 -0.100 -0.107 -0.097
0.007 0.007 0.005 0.007 0.006
33 6.794 1.860 -0.041 1.747 1.757 1.741 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.769 1.827 -0.027 1.773 1.702 1.760 -0.103 -0.085 -0.107
0.006 0.004 0.007 0.005 0.007
35 6.793 1.860 -0.040 1.744 1.758 1.741 -0.097 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.861 -0.046 1.738 1.824 1.727 -0.106 -0.116 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.841 1.856 -0.046 1.781 1.759 1.775 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.750 1.770 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.758 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.816 1.855 -0.041 1.758 1.763 1.760 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.810 1.855 -0.041 1.757 1.756 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.770 1.754 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.810 1.855 -0.041 1.761 1.750 1.759 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.146 0.354 0.224 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.228 0.226 0.223
14 11.133 0.313 0.252 1.960 1.971 1.961 1.971 1.955 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.158 0.413 0.226 1.967 1.982 1.967 1.989 1.963 0.011
0.006 0.003 0.003 0.010 0.234 0.179 0.206
16 11.126 0.321 0.245 1.954 1.979 1.966 1.976 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.229 0.230
17 11.133 0.329 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.113 0.305 0.256 1.952 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.010 0.220 0.229 0.227
19 11.136 0.330 0.243 1.953 1.975 1.961 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.133 0.318 0.246 1.971 1.975 1.972 1.977 1.953 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.137 0.329 0.243 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.223
22 11.138 0.089 0.405 1.975 1.977 1.981 1.975 1.978 0.006
0.007 0.004 0.005 0.006 0.251 0.243 0.235
23 11.135 0.329 0.242 1.949 1.974 1.966 1.975 1.962 0.010
0.009 0.011 0.008 0.011 0.230 0.235 0.224
24 11.159 0.426 0.218 1.969 1.987 1.968 1.982 1.966 0.010
0.003 0.002 0.006 0.011 0.215 0.172 0.224
37 11.190 0.281 0.289 1.976 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.183 0.368 0.219 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.224 0.229
39 11.186 0.344 0.241 1.975 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.005 0.223 0.226 0.243
40 11.186 0.371 0.218 1.972 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.188 0.359 0.226 1.976 1.977 1.974 1.978 1.973 0.005
0.006 0.007 0.005 0.006 0.233 0.227 0.236
42 11.178 0.368 0.217 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.222 0.229
43 11.192 0.376 0.217 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.236
44 11.187 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.190 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.222 0.234
46 11.192 0.384 0.214 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.221 0.226
47 11.199 0.384 0.211 1.972 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.224 0.229 0.238
48 11.181 0.341 0.242 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.239 0.227 0.222
61 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.233 0.233
67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
69 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
70 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.140 0.478 0.034 0.173 0.280 0.155 0.123 0.061 0.142
0.154 0.127 0.109 0.142 0.162
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1579 MB
siesta: ==============================
Begin CG move = 102
==============================
outcoor: Atomic coordinates (fractional):
0.48558172 0.42049537 0.37763702 1 1 O
0.48230107 0.91951545 0.37387034 1 2 O
0.98499901 0.15613921 0.38172164 1 3 O
0.99402077 0.64948710 0.37616558 1 4 O
0.65366622 0.16917646 0.37560063 1 5 O
0.64062088 0.67748603 0.38224809 1 6 O
0.82749098 0.42407126 0.38000316 1 7 O
0.82014900 0.91224377 0.37609460 1 8 O
0.14649016 0.43186887 0.37704148 1 9 O
0.15016193 0.91194303 0.37629659 1 10 O
0.31462539 0.17016458 0.37604218 1 11 O
0.30707824 0.66203791 0.37768609 1 12 O
0.65242092 0.33780903 0.36801381 2 13 Zn
0.65082268 0.83697336 0.36585305 2 14 Zn
0.99422696 0.32042587 0.38468571 2 15 Zn
0.98489889 0.82756749 0.36692036 2 16 Zn
0.31828451 0.33808902 0.36753492 2 17 Zn
0.31761554 0.83006793 0.36688156 2 18 Zn
0.48397456 0.08821681 0.36559788 2 19 Zn
0.48456531 0.58753536 0.36764126 2 20 Zn
0.15112444 0.07902103 0.36751324 2 21 Zn
-0.05939477 0.49268041 0.34747160 2 22 Zn
0.81818266 0.07974804 0.36766088 2 23 Zn
0.80700235 0.59699903 0.38770244 2 24 Zn
0.64691237 0.33515903 0.32431995 1 25 O
0.65281499 0.83001982 0.32292356 1 26 O
0.98059511 0.34421087 0.32347910 1 27 O
0.98458582 0.83611511 0.32376506 1 28 O
0.31862024 0.33721611 0.32398605 1 29 O
0.31444021 0.82929683 0.32299545 1 30 O
0.48347701 0.08309999 0.32189635 1 31 O
0.48157190 0.58742233 0.32390552 1 32 O
0.15020003 0.08852081 0.32349431 1 33 O
0.14163732 0.58143161 0.32805812 1 34 O
0.81910360 0.08782231 0.32330605 1 35 O
0.82359416 0.58012832 0.32007348 1 36 O
0.80511869 0.40814844 0.30698643 2 37 Zn
0.81749143 0.92082456 0.30971394 2 38 Zn
0.15311030 0.41314352 0.30925615 2 39 Zn
0.15153335 0.92132525 0.30985975 2 40 Zn
0.48376576 0.42076627 0.30978358 2 41 Zn
0.48347350 0.91276524 0.30977416 2 42 Zn
0.65072700 0.16972333 0.30925311 2 43 Zn
0.65116652 0.66340300 0.30905590 2 44 Zn
0.31763787 0.17086306 0.30928323 2 45 Zn
0.31056676 0.66359984 0.30925789 2 46 Zn
0.98452658 0.17227520 0.30965657 2 47 Zn
0.98455115 0.67641039 0.30760180 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16017928 0.58586426 0.36814570 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 103
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Dipole moment in unit cell = -0.0000 0.0000 -7.3966 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8190 -117982.8180 -117982.9020 0.0012 -5.0888
Dipole moment in unit cell = -0.0000 0.0000 -7.4018 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 2 -117982.8214 -117982.8189 -117982.9030 0.0259 -5.0881
Dipole moment in unit cell = -0.0000 0.0000 -7.3969 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 3 -117982.8191 -117982.8181 -117982.9012 0.0004 -5.0887
Dipole moment in unit cell = -0.0000 0.0000 -7.3971 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8181
siesta: Atomic forces (eV/Ang):
1 0.046248 0.057919 0.037909
2 -0.035857 0.083118 0.015457
3 0.049967 -0.142230 0.020240
4 -0.033727 -0.016005 -0.133609
5 -0.118143 0.020399 0.062539
6 0.113731 -0.141516 0.014141
7 0.124940 0.026555 -0.042646
8 0.007207 -0.073233 0.089547
9 -0.097849 -0.073777 -0.098604
10 0.024355 0.025616 -0.001740
11 0.090162 0.034864 -0.027020
12 0.067148 -0.024389 -0.075276
13 -0.006275 0.030671 -0.103056
14 -0.049245 -0.087778 -0.052658
15 0.020215 0.130473 -0.146024
16 0.035225 -0.014563 -0.042081
17 -0.043563 0.010221 -0.028962
18 0.014316 -0.045854 0.016817
19 -0.040792 0.007931 0.021237
20 0.032396 0.022677 0.093774
21 -0.003462 0.009150 0.017971
22 -0.012311 0.001452 0.076263
23 0.060239 0.031047 -0.086931
24 -0.170542 0.137303 0.252703
25 -0.042924 -0.043388 0.047798
26 0.013691 0.043831 -0.022662
27 -0.055193 -0.066964 0.078021
28 0.021737 0.004101 -0.102006
29 -0.050167 -0.052814 -0.067716
30 -0.011700 0.033060 0.009489
31 0.053512 0.026715 0.024892
32 -0.011924 0.048132 -0.036718
33 -0.021710 -0.011955 0.001339
34 0.068960 0.000981 0.022399
35 -0.049938 0.004171 0.057837
36 0.039681 -0.050617 -0.042961
37 0.059019 0.035479 0.016974
38 -0.020357 0.019495 0.001126
39 -0.028216 -0.033964 -0.020906
40 -0.010454 0.004372 -0.036521
41 -0.005875 0.016208 -0.026181
42 0.026204 0.038076 -0.032368
43 -0.022881 -0.019114 0.037604
44 -0.010650 -0.025718 0.074355
45 0.034365 -0.010317 -0.037299
46 0.092131 -0.058882 0.016776
47 -0.038532 0.014205 -0.018576
48 -0.026934 0.042683 0.021021
49 -0.027384 -0.035526 -0.789966
50 0.034974 -0.006833 0.329977
51 0.025790 0.159471 0.414623
52 -0.031325 -0.003850 0.372680
53 0.028495 0.065385 0.418015
54 -0.008111 -0.056701 0.282053
55 0.052716 0.132467 0.535945
56 0.021083 -0.077891 0.508902
57 -0.002467 0.164536 0.604692
58 0.174438 0.007345 0.180455
59 -0.047142 0.118012 0.513467
60 -0.196500 -0.161941 0.759003
61 -0.019900 0.028457 0.112195
62 -0.106476 0.079057 0.096805
63 -0.009315 0.007102 0.172700
64 0.048338 0.053527 0.042442
65 0.036007 0.030291 0.112525
66 0.061836 0.026406 -0.123114
67 0.072077 -0.127592 -0.099592
68 0.026102 0.068284 -0.002854
69 0.021528 -0.142912 -0.114000
70 0.007337 0.136668 -0.110131
71 -0.116289 -0.139104 -0.217738
72 -0.030054 0.007907 0.000306
73 0.008430 0.006898 -0.054590
74 0.025902 -0.000703 0.014194
75 0.002481 0.007425 -0.061183
76 -0.006437 0.012221 -0.022408
77 -0.005955 0.004683 -0.059277
78 -0.014446 0.001313 -0.001459
79 -0.010067 0.023787 0.012200
80 -0.007634 -0.021252 0.006616
81 0.002001 0.029634 0.034216
82 -0.000380 -0.021992 0.017761
83 0.006742 0.020523 0.009006
84 0.009378 -0.011848 -0.005653
85 0.000229 0.017708 0.099753
86 0.002994 0.047291 0.064505
87 0.003240 0.028149 0.112035
88 0.006166 0.043071 0.085877
89 -0.005561 0.022421 0.110734
90 -0.011764 0.049459 0.101300
91 0.009235 -0.023250 -0.112983
92 0.003940 -0.008187 -0.102487
93 -0.008734 -0.027238 -0.118860
94 -0.008463 -0.011825 -0.101952
95 -0.001298 -0.022463 -0.107355
96 0.004065 -0.004006 -0.093098
97 -0.001248 0.025040 0.150863
98 -0.001479 0.018673 0.157889
99 -0.000203 0.027547 0.155898
100 -0.000106 0.019564 0.161257
101 0.001999 0.024450 0.150993
102 0.003004 0.017266 0.158900
103 0.003648 -0.015362 0.020001
104 0.004120 -0.019500 0.012561
105 -0.001116 -0.015924 0.013823
106 -0.001698 -0.019873 0.008892
107 -0.002345 -0.014505 0.018185
108 -0.001344 -0.018714 0.015857
109 0.000155 -0.171687 -0.166323
110 -0.000207 -0.169003 -0.170929
111 0.001842 -0.170176 -0.167644
112 0.001326 -0.167782 -0.172133
113 -0.003032 -0.170218 -0.168335
114 -0.001921 -0.167960 -0.173024
115 0.000124 0.066984 -0.204920
116 -0.001530 0.072646 -0.203860
117 -0.002228 0.066003 -0.201472
118 -0.001737 0.071116 -0.202910
119 0.001870 0.064209 -0.203604
120 0.001443 0.071829 -0.202255
121 -0.000147 0.067986 -0.342655
122 -0.000115 0.065863 -0.339162
123 0.000674 0.069085 -0.336503
124 0.000610 0.066632 -0.335638
125 -0.000560 0.067221 -0.350020
126 -0.000291 0.064685 -0.350300
127 -0.000056 -0.029950 -0.205422
128 0.000084 -0.030677 -0.207604
129 0.000133 -0.030709 -0.210312
130 -0.000029 -0.031045 -0.209848
131 -0.000081 -0.028817 -0.197063
132 -0.000132 -0.028919 -0.196042
133 -0.021467 0.019283 -0.051457
----------------------------------------
Tot 0.074016 0.127470 -0.872318
----------------------------------------
Max 0.789966
Res 0.122756 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.252703 constrained
Stress-tensor-Voigt (kbar): -18.27 -17.39 -8.22 -0.16 -0.59 -0.06
(Free)E + p*V (eV/cell) -117934.5059
Target enthalpy (eV/cell) -117982.9022
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.848 -0.027 1.632 1.895 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.647 1.881 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.761 1.847 -0.029 1.652 1.913 1.636 -0.071 -0.133 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.768 1.801 -0.017 1.710 1.817 1.716 -0.093 -0.100 -0.092
0.007 0.006 0.004 0.003 0.005
5 6.740 1.850 -0.027 1.656 1.898 1.625 -0.077 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
6 6.759 1.847 -0.029 1.647 1.884 1.667 -0.080 -0.128 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.785 1.873 -0.046 1.699 1.811 1.722 -0.095 -0.111 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.755 1.849 -0.029 1.664 1.902 1.635 -0.081 -0.139 -0.075
0.007 0.006 0.004 0.006 0.006
9 6.764 1.790 -0.011 1.715 1.833 1.686 -0.087 -0.100 -0.086
0.003 0.004 0.003 0.005 0.008
10 6.747 1.845 -0.025 1.676 1.886 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.027 1.655 1.899 1.620 -0.076 -0.137 -0.077
0.006 0.006 0.003 0.006 0.006
12 6.785 1.797 -0.013 1.681 1.839 1.719 -0.078 -0.100 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.754 1.752 1.751 -0.101 -0.108 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.745 1.752 1.755 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.805 1.870 -0.048 1.721 1.816 1.733 -0.105 -0.117 -0.098
0.009 0.006 0.007 0.006 0.006
28 6.802 1.859 -0.041 1.746 1.753 1.757 -0.096 -0.107 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.805 1.858 -0.041 1.752 1.757 1.751 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.794 1.857 -0.039 1.740 1.759 1.749 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.793 1.860 -0.040 1.748 1.749 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.795 1.857 -0.039 1.751 1.761 1.736 -0.100 -0.107 -0.097
0.007 0.007 0.005 0.007 0.006
33 6.794 1.860 -0.041 1.747 1.756 1.741 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.769 1.827 -0.027 1.773 1.702 1.760 -0.103 -0.085 -0.107
0.006 0.004 0.007 0.005 0.007
35 6.793 1.860 -0.040 1.744 1.758 1.741 -0.097 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.861 -0.046 1.738 1.824 1.727 -0.106 -0.116 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.841 1.856 -0.046 1.781 1.759 1.775 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.750 1.770 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.758 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.816 1.855 -0.041 1.758 1.763 1.760 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.810 1.855 -0.041 1.757 1.756 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.770 1.754 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.810 1.855 -0.041 1.761 1.750 1.759 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.146 0.354 0.224 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.228 0.226 0.223
14 11.133 0.313 0.252 1.960 1.971 1.961 1.971 1.955 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.158 0.413 0.226 1.967 1.982 1.967 1.989 1.963 0.011
0.006 0.003 0.003 0.010 0.234 0.179 0.206
16 11.126 0.321 0.245 1.954 1.979 1.966 1.976 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.229 0.230
17 11.133 0.329 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.113 0.305 0.256 1.952 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.010 0.220 0.229 0.227
19 11.136 0.330 0.243 1.953 1.975 1.961 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.133 0.318 0.246 1.971 1.975 1.972 1.977 1.953 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.137 0.329 0.243 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.223
22 11.138 0.089 0.405 1.975 1.977 1.981 1.975 1.978 0.006
0.007 0.004 0.005 0.006 0.251 0.243 0.235
23 11.135 0.329 0.242 1.949 1.974 1.966 1.975 1.962 0.010
0.009 0.011 0.008 0.011 0.230 0.235 0.224
24 11.159 0.426 0.218 1.969 1.987 1.968 1.982 1.966 0.010
0.003 0.002 0.006 0.011 0.215 0.172 0.224
37 11.190 0.281 0.289 1.976 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.183 0.368 0.219 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.224 0.229
39 11.186 0.344 0.241 1.975 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.005 0.223 0.226 0.243
40 11.186 0.371 0.218 1.972 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.188 0.359 0.226 1.976 1.977 1.974 1.978 1.973 0.005
0.006 0.007 0.005 0.006 0.233 0.227 0.236
42 11.178 0.368 0.217 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.222 0.229
43 11.192 0.376 0.217 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.236
44 11.187 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.190 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.222 0.234
46 11.192 0.384 0.214 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.221 0.226
47 11.199 0.384 0.211 1.972 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.224 0.229 0.238
48 11.181 0.341 0.242 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.239 0.227 0.222
61 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.171 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.176 0.329 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.233 0.233
67 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
69 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
70 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.232 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.140 0.478 0.034 0.173 0.280 0.155 0.123 0.061 0.142
0.154 0.127 0.109 0.142 0.162
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 36. Mean atomic displacement = 0.0142
* Maximum dynamic memory allocated = 1579 MB
siesta: ==============================
Begin CG move = 103
==============================
outcoor: Atomic coordinates (fractional):
0.48568451 0.42088287 0.37771944 1 1 O
0.48240357 0.91999681 0.37387448 1 2 O
0.98467195 0.15528547 0.38176749 1 3 O
0.99407238 0.64962917 0.37552429 1 4 O
0.65240711 0.16923302 0.37574754 1 5 O
0.64196256 0.67681506 0.38217373 1 6 O
0.82832752 0.42442312 0.38022142 1 7 O
0.81993236 0.91185740 0.37632825 1 8 O
0.14662479 0.43138198 0.37655828 1 9 O
0.15063914 0.91203343 0.37620100 1 10 O
0.31445728 0.16986300 0.37592236 1 11 O
0.30762266 0.66162631 0.37748978 1 12 O
0.65242857 0.33781238 0.36807341 2 13 Zn
0.65066026 0.83647089 0.36575614 2 14 Zn
0.99430751 0.32065835 0.38444055 2 15 Zn
0.98512957 0.82796053 0.36670221 2 16 Zn
0.31805654 0.33744424 0.36740150 2 17 Zn
0.31807216 0.82982969 0.36691897 2 18 Zn
0.48330042 0.08836807 0.36562206 2 19 Zn
0.48492867 0.58753377 0.36776554 2 20 Zn
0.15110085 0.07919589 0.36742593 2 21 Zn
-0.05961678 0.49264405 0.34766693 2 22 Zn
0.81763089 0.07973350 0.36779899 2 23 Zn
0.80745035 0.59778251 0.38843300 2 24 Zn
0.64665232 0.33505245 0.32450465 1 25 O
0.65287104 0.83071266 0.32290111 1 26 O
0.97965056 0.34386056 0.32382501 1 27 O
0.98466388 0.83641749 0.32360546 1 28 O
0.31783542 0.33737318 0.32380550 1 29 O
0.31468705 0.82978701 0.32302875 1 30 O
0.48359939 0.08337726 0.32192031 1 31 O
0.48164161 0.58778367 0.32388101 1 32 O
0.15006084 0.08872560 0.32338630 1 33 O
0.14248584 0.58206852 0.32788401 1 34 O
0.81883265 0.08804451 0.32355096 1 35 O
0.82363461 0.57996428 0.32001325 1 36 O
0.80534133 0.40803876 0.30703965 2 37 Zn
0.81735070 0.92140016 0.30971216 2 38 Zn
0.15211769 0.41292701 0.30917016 2 39 Zn
0.15163737 0.92151116 0.30981816 2 40 Zn
0.48387775 0.42078266 0.30977182 2 41 Zn
0.48372007 0.91316267 0.30972282 2 42 Zn
0.65066015 0.16981725 0.30936276 2 43 Zn
0.65116418 0.66352940 0.30910971 2 44 Zn
0.31785168 0.17075182 0.30925255 2 45 Zn
0.31207254 0.66370784 0.30921924 2 46 Zn
0.98414944 0.17231058 0.30967218 2 47 Zn
0.98416518 0.67674909 0.30772744 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16074931 0.58551317 0.36754377 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 104
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.1137 D
Electric field for dipole correction = 0.000000 -0.000000 0.001966 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8491 -117982.8601 -117982.9442 0.0246 -5.0837
Dipole moment in unit cell = -0.0000 0.0000 -12.9898 D
Electric field for dipole correction = 0.000000 -0.000000 0.003590 Ry/Bohr/e
siesta: 2 -117984.4038 -117982.6072 -117982.6950 1.1964 -4.0683
Dipole moment in unit cell = -0.0000 0.0000 -7.4079 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 3 -117982.8489 -117982.8553 -117982.9129 0.0206 -5.0568
Dipole moment in unit cell = -0.0000 0.0000 -7.3674 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 4 -117982.8476 -117982.8559 -117982.9381 0.0205 -5.0618
Dipole moment in unit cell = -0.0000 0.0000 -7.3292 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 5 -117982.8453 -117982.8547 -117982.9374 0.0185 -5.0722
Dipole moment in unit cell = -0.0000 0.0000 -7.2949 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 6 -117982.8442 -117982.8530 -117982.9362 0.0161 -5.0820
Dipole moment in unit cell = -0.0000 0.0000 -7.4164 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 7 -117982.8458 -117982.8450 -117982.9289 0.0122 -5.0826
Dipole moment in unit cell = -0.0000 0.0000 -7.4150 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 8 -117982.8448 -117982.8436 -117982.9247 0.0127 -5.0829
Dipole moment in unit cell = -0.0000 0.0000 -7.3691 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 9 -117982.8427 -117982.8413 -117982.9230 0.0110 -5.0880
Dipole moment in unit cell = -0.0000 0.0000 -7.3783 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 10 -117982.8422 -117982.8407 -117982.9251 0.0104 -5.0869
Dipole moment in unit cell = -0.0000 0.0000 -7.3920 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 11 -117982.8416 -117982.8392 -117982.9236 0.0132 -5.0823
Dipole moment in unit cell = -0.0000 0.0000 -7.3815 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 12 -117982.8416 -117982.8393 -117982.9239 0.0089 -5.0837
Dipole moment in unit cell = -0.0000 0.0000 -7.3775 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 13 -117982.8417 -117982.8392 -117982.9239 0.0033 -5.0822
Dipole moment in unit cell = -0.0000 0.0000 -7.3482 D
Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e
siesta: 14 -117982.8421 -117982.8397 -117982.9240 0.0071 -5.0843
Dipole moment in unit cell = -0.0000 0.0000 -7.3385 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 15 -117982.8422 -117982.8398 -117982.9239 0.0048 -5.0835
Dipole moment in unit cell = -0.0000 0.0000 -7.3390 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 16 -117982.8422 -117982.8397 -117982.9236 0.0038 -5.0834
Dipole moment in unit cell = -0.0000 0.0000 -7.3358 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 17 -117982.8420 -117982.8403 -117982.9242 0.0014 -5.0822
Dipole moment in unit cell = -0.0000 0.0000 -7.3363 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 18 -117982.8420 -117982.8403 -117982.9244 0.0014 -5.0821
Dipole moment in unit cell = -0.0000 0.0000 -7.3385 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 19 -117982.8420 -117982.8406 -117982.9247 0.0008 -5.0815
Dipole moment in unit cell = -0.0000 0.0000 -7.3378 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 20 -117982.8420 -117982.8407 -117982.9249 0.0008 -5.0814
Dipole moment in unit cell = -0.0000 0.0000 -7.3379 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 21 -117982.8420 -117982.8407 -117982.9249 0.0005 -5.0814
Dipole moment in unit cell = -0.0000 0.0000 -7.3382 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8411
siesta: Atomic forces (eV/Ang):
1 -0.031182 -0.066859 0.009784
2 -0.011189 -0.020621 0.018538
3 0.098802 0.050938 0.044158
4 -0.044285 -0.101426 -0.001478
5 0.005775 0.004294 0.049168
6 -0.049410 -0.038694 0.012089
7 -0.003090 0.076393 -0.030474
8 0.019957 -0.065730 0.025835
9 -0.100422 0.044271 -0.092306
10 -0.006990 0.007832 -0.000365
11 0.058529 0.082045 0.026456
12 -0.048711 -0.029066 -0.073883
13 0.011918 0.069370 -0.069620
14 -0.015905 0.008153 0.013937
15 0.019480 -0.129062 -0.044727
16 -0.015004 -0.016009 -0.058327
17 0.081774 0.190906 -0.006159
18 -0.038654 -0.000058 0.001550
19 0.066073 -0.051491 -0.010552
20 0.043676 0.024814 0.022963
21 -0.050413 -0.055454 0.029732
22 -0.108999 0.107959 0.074484
23 0.034688 -0.006832 -0.102099
24 0.018003 -0.126223 0.099125
25 -0.002428 0.013359 -0.027111
26 0.009745 -0.038877 -0.025099
27 0.010629 -0.069838 -0.002190
28 -0.005373 0.060265 -0.058086
29 0.025794 -0.057306 -0.034549
30 0.000935 -0.011660 -0.009919
31 0.034558 0.013955 0.019686
32 0.061203 -0.031237 0.010187
33 -0.018838 -0.015820 0.017314
34 0.052172 -0.050561 -0.070786
35 -0.035218 -0.002439 0.012047
36 0.038972 -0.061138 -0.027006
37 -0.013141 0.017252 -0.000509
38 0.004243 -0.055832 -0.014454
39 -0.010775 -0.000848 0.049800
40 0.007487 -0.024916 -0.035674
41 -0.045398 0.013748 0.000259
42 -0.024265 -0.006030 -0.013524
43 0.002630 -0.018034 -0.025855
44 0.030466 -0.007885 0.055174
45 -0.007564 0.028503 -0.029984
46 0.078348 0.006859 0.008411
47 -0.018304 -0.005070 -0.015908
48 0.037566 0.027023 -0.063455
49 -0.027562 -0.052405 -0.749396
50 0.031576 0.007466 0.334315
51 0.005673 0.151298 0.397609
52 -0.026266 0.001183 0.354597
53 0.032921 0.064878 0.418881
54 -0.007094 -0.051519 0.270164
55 0.056656 0.132306 0.564736
56 0.015656 -0.071791 0.516243
57 -0.010402 0.169337 0.620562
58 0.173516 0.008538 0.204980
59 -0.044626 0.113895 0.498563
60 -0.182743 -0.156271 0.742062
61 -0.025555 0.028872 0.105015
62 -0.098895 0.088022 0.108733
63 -0.007893 0.012299 0.169229
64 0.052913 0.056986 0.039116
65 0.039771 0.028512 0.113951
66 0.051697 0.041828 -0.109672
67 0.075831 -0.130789 -0.094644
68 0.021210 0.064320 -0.004436
69 0.015710 -0.140869 -0.128581
70 0.008643 0.122335 -0.102409
71 -0.113784 -0.139991 -0.217555
72 -0.026337 0.000207 -0.000543
73 0.009026 0.007535 -0.054206
74 0.024786 -0.002573 0.010278
75 0.002448 0.007010 -0.060950
76 -0.006833 0.011249 -0.024131
77 -0.006565 0.005730 -0.058300
78 -0.012498 -0.000701 -0.002798
79 -0.010885 0.024014 0.014326
80 -0.006916 -0.020398 0.006768
81 0.002641 0.028537 0.035170
82 -0.000533 -0.019695 0.015138
83 0.006511 0.020253 0.008639
84 0.008777 -0.010539 -0.005612
85 -0.000113 0.017676 0.098821
86 0.002207 0.047231 0.067806
87 0.003449 0.027770 0.112013
88 0.006200 0.042544 0.086390
89 -0.005461 0.022784 0.111148
90 -0.011014 0.048515 0.102787
91 0.008879 -0.022207 -0.113556
92 0.003099 -0.009101 -0.102325
93 -0.009163 -0.025685 -0.118348
94 -0.007734 -0.012550 -0.101803
95 -0.000494 -0.021478 -0.107308
96 0.004185 -0.004338 -0.093576
97 -0.001247 0.025140 0.151274
98 -0.001474 0.018812 0.157664
99 -0.000137 0.027532 0.156002
100 0.000103 0.019550 0.160746
101 0.001942 0.024398 0.151042
102 0.002838 0.017462 0.158411
103 0.003717 -0.015634 0.019618
104 0.004022 -0.019291 0.012353
105 -0.001278 -0.016119 0.013698
106 -0.001745 -0.019704 0.008924
107 -0.002269 -0.014703 0.018176
108 -0.001156 -0.018443 0.015792
109 0.000286 -0.171838 -0.166403
110 -0.000100 -0.168910 -0.170734
111 0.001719 -0.170363 -0.167764
112 0.001230 -0.167628 -0.171991
113 -0.003034 -0.170407 -0.168367
114 -0.001926 -0.167949 -0.172684
115 -0.000010 0.067125 -0.204918
116 -0.001586 0.072519 -0.203722
117 -0.002125 0.066155 -0.201412
118 -0.001652 0.070970 -0.202875
119 0.001906 0.064388 -0.203733
120 0.001415 0.071732 -0.202293
121 -0.000193 0.067959 -0.342575
122 -0.000156 0.065895 -0.339184
123 0.000675 0.069047 -0.336458
124 0.000614 0.066669 -0.335675
125 -0.000528 0.067222 -0.349938
126 -0.000257 0.064721 -0.350306
127 -0.000060 -0.029972 -0.205451
128 0.000081 -0.030672 -0.207634
129 0.000132 -0.030735 -0.210350
130 -0.000024 -0.031045 -0.209878
131 -0.000074 -0.028834 -0.197091
132 -0.000131 -0.028914 -0.196071
133 0.020479 0.097693 0.096696
----------------------------------------
Tot 0.182477 -0.063013 -0.862623
----------------------------------------
Max 0.749396
Res 0.120180 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.190906 constrained
Stress-tensor-Voigt (kbar): -18.25 -17.25 -8.34 -0.07 -0.53 -0.10
(Free)E + p*V (eV/cell) -117934.5765
Target enthalpy (eV/cell) -117982.9252
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.848 -0.027 1.631 1.893 1.672 -0.077 -0.139 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.133 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.759 1.848 -0.029 1.652 1.914 1.633 -0.072 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.767 1.803 -0.018 1.709 1.814 1.718 -0.093 -0.099 -0.093
0.007 0.006 0.004 0.003 0.005
5 6.739 1.850 -0.027 1.655 1.898 1.625 -0.077 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
6 6.762 1.846 -0.029 1.653 1.881 1.670 -0.081 -0.127 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.785 1.873 -0.046 1.700 1.808 1.723 -0.095 -0.110 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.851 -0.029 1.664 1.899 1.633 -0.081 -0.139 -0.075
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.714 1.834 1.688 -0.087 -0.100 -0.087
0.003 0.004 0.003 0.005 0.009
10 6.746 1.845 -0.025 1.676 1.885 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.740 1.850 -0.027 1.656 1.903 1.621 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.785 1.797 -0.013 1.681 1.841 1.716 -0.078 -0.100 -0.085
0.007 0.006 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.755 1.750 1.752 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.746 1.752 1.755 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.804 1.871 -0.048 1.721 1.812 1.735 -0.105 -0.117 -0.098
0.009 0.006 0.007 0.006 0.006
28 6.804 1.859 -0.041 1.746 1.755 1.758 -0.097 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.805 1.858 -0.041 1.753 1.759 1.749 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.792 1.857 -0.038 1.740 1.756 1.748 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.748 1.750 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.796 1.857 -0.039 1.752 1.763 1.736 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.007 0.006
33 6.794 1.860 -0.041 1.747 1.757 1.740 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.772 1.826 -0.027 1.773 1.707 1.761 -0.103 -0.086 -0.107
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.040 1.745 1.756 1.742 -0.097 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.861 -0.046 1.736 1.826 1.727 -0.105 -0.116 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.768 1.750 1.770 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.758 1.763 1.759 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.769 1.754 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.810 1.855 -0.041 1.761 1.751 1.759 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.147 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.228 0.226 0.222
14 11.135 0.315 0.251 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.161 0.414 0.225 1.967 1.982 1.967 1.989 1.964 0.011
0.006 0.003 0.003 0.010 0.234 0.179 0.206
16 11.128 0.322 0.244 1.954 1.979 1.966 1.975 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.229 0.230
17 11.134 0.331 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.223
18 11.114 0.306 0.256 1.952 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.133 0.325 0.246 1.952 1.975 1.960 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.132 0.317 0.247 1.971 1.975 1.972 1.977 1.953 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.137 0.328 0.244 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.009 0.011 0.233 0.235 0.224
22 11.136 0.093 0.403 1.975 1.977 1.981 1.975 1.977 0.006
0.007 0.004 0.005 0.006 0.250 0.242 0.234
23 11.136 0.331 0.241 1.949 1.974 1.966 1.974 1.962 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.155 0.426 0.216 1.969 1.987 1.969 1.982 1.967 0.009
0.003 0.003 0.006 0.011 0.214 0.170 0.224
37 11.191 0.283 0.287 1.977 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.242 0.242
38 11.183 0.367 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.224 0.229
39 11.186 0.346 0.240 1.976 1.979 1.972 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.222 0.225 0.243
40 11.185 0.369 0.219 1.972 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.190 0.361 0.225 1.976 1.977 1.974 1.979 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.177 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.375 0.217 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.236
44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.189 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.222 0.234
46 11.189 0.380 0.215 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.220 0.226
47 11.199 0.385 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.007 0.224 0.229 0.238
48 11.178 0.340 0.242 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.239 0.226 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.158 0.320 0.241 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.176 0.329 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.231 0.233 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
69 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
70 11.174 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.141 0.479 0.033 0.173 0.279 0.154 0.123 0.061 0.143
0.153 0.128 0.111 0.142 0.160
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1583 MB
siesta: ==============================
Begin CG move = 104
==============================
outcoor: Atomic coordinates (fractional):
0.48568441 0.42088250 0.37771937 1 1 O
0.48240348 0.91999636 0.37387448 1 2 O
0.98467226 0.15528627 0.38176745 1 3 O
0.99407233 0.64962903 0.37552489 1 4 O
0.65240830 0.16923296 0.37574740 1 5 O
0.64196130 0.67681569 0.38217380 1 6 O
0.82832674 0.42442279 0.38022121 1 7 O
0.81993256 0.91185776 0.37632803 1 8 O
0.14662466 0.43138244 0.37655874 1 9 O
0.15063869 0.91203335 0.37620109 1 10 O
0.31445744 0.16986328 0.37592248 1 11 O
0.30762215 0.66162670 0.37748996 1 12 O
0.65242856 0.33781237 0.36807335 2 13 Zn
0.65066041 0.83647136 0.36575623 2 14 Zn
0.99430743 0.32065813 0.38444078 2 15 Zn
0.98512936 0.82796016 0.36670242 2 16 Zn
0.31805675 0.33744484 0.36740163 2 17 Zn
0.31807173 0.82982991 0.36691893 2 18 Zn
0.48330105 0.08836792 0.36562204 2 19 Zn
0.48492833 0.58753377 0.36776542 2 20 Zn
0.15110088 0.07919573 0.36742601 2 21 Zn
-0.05961657 0.49264409 0.34766674 2 22 Zn
0.81763141 0.07973352 0.36779886 2 23 Zn
0.80744993 0.59778178 0.38843231 2 24 Zn
0.64665257 0.33505255 0.32450447 1 25 O
0.65287098 0.83071201 0.32290113 1 26 O
0.97965144 0.34386089 0.32382469 1 27 O
0.98466380 0.83641721 0.32360561 1 28 O
0.31783616 0.33737303 0.32380567 1 29 O
0.31468681 0.82978655 0.32302872 1 30 O
0.48359927 0.08337700 0.32192029 1 31 O
0.48164154 0.58778333 0.32388104 1 32 O
0.15006097 0.08872541 0.32338640 1 33 O
0.14248504 0.58206792 0.32788417 1 34 O
0.81883290 0.08804430 0.32355073 1 35 O
0.82363457 0.57996444 0.32001331 1 36 O
0.80534112 0.40803886 0.30703960 2 37 Zn
0.81735083 0.92139962 0.30971216 2 38 Zn
0.15211862 0.41292721 0.30917024 2 39 Zn
0.15163727 0.92151099 0.30981820 2 40 Zn
0.48387764 0.42078264 0.30977183 2 41 Zn
0.48371984 0.91316229 0.30972287 2 42 Zn
0.65066022 0.16981716 0.30936266 2 43 Zn
0.65116418 0.66352928 0.30910966 2 44 Zn
0.31785148 0.17075193 0.30925258 2 45 Zn
0.31207112 0.66370774 0.30921928 2 46 Zn
0.98414979 0.17231055 0.30967217 2 47 Zn
0.98416554 0.67674878 0.30772732 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16074877 0.58551350 0.36754434 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 105
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Dipole moment in unit cell = -0.0000 0.0000 -7.3384 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8421 -117982.8411 -117982.9253 0.0003 -5.0815
Dipole moment in unit cell = -0.0000 0.0000 -7.3220 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8422
siesta: Atomic forces (eV/Ang):
1 -0.031173 -0.065592 0.008553
2 -0.011058 -0.018254 0.017651
3 0.099569 0.051344 0.043357
4 -0.045561 -0.102738 -0.003768
5 0.003627 0.002211 0.047743
6 -0.050566 -0.039030 0.010188
7 -0.003696 0.078038 -0.032395
8 0.018959 -0.065647 0.024770
9 -0.101001 0.044941 -0.093071
10 -0.005864 0.008659 -0.001472
11 0.060349 0.079097 0.025110
12 -0.047819 -0.028985 -0.073490
13 0.012078 0.069450 -0.069019
14 -0.015056 0.008004 0.013721
15 0.019783 -0.130274 -0.044502
16 -0.015347 -0.015907 -0.057907
17 0.081984 0.191008 -0.005537
18 -0.039358 -0.000527 0.001655
19 0.066111 -0.050964 -0.010359
20 0.043290 0.023919 0.023352
21 -0.050649 -0.055201 0.030008
22 -0.111122 0.108075 0.074551
23 0.034685 -0.006658 -0.101705
24 0.019253 -0.125957 0.102131
25 -0.002705 0.013678 -0.024962
26 0.010189 -0.038902 -0.023139
27 0.011408 -0.067877 0.000193
28 -0.005209 0.059215 -0.057509
29 0.025895 -0.056403 -0.034059
30 0.000091 -0.012203 -0.009064
31 0.034503 0.013543 0.023528
32 0.060651 -0.031477 0.012667
33 -0.018344 -0.016180 0.019206
34 0.052284 -0.049609 -0.069658
35 -0.035662 -0.003167 0.014104
36 0.041066 -0.061037 -0.024812
37 -0.013492 0.016641 -0.001984
38 0.004346 -0.055430 -0.015835
39 -0.011235 -0.001472 0.049234
40 0.007798 -0.024849 -0.036627
41 -0.045050 0.013688 -0.000828
42 -0.024592 -0.006113 -0.015141
43 0.003057 -0.017733 -0.027484
44 0.030595 -0.008153 0.053924
45 -0.007831 0.028327 -0.031371
46 0.078735 0.007630 0.007439
47 -0.018413 -0.004868 -0.017163
48 0.037442 0.026851 -0.064503
49 -0.027400 -0.051946 -0.748948
50 0.031861 0.007126 0.335682
51 0.006748 0.151937 0.398887
52 -0.026778 0.000678 0.356071
53 0.031665 0.064950 0.419748
54 -0.006844 -0.051224 0.271451
55 0.056166 0.131870 0.565675
56 0.016069 -0.071429 0.517498
57 -0.009850 0.168747 0.621249
58 0.174240 0.009040 0.207420
59 -0.044609 0.114395 0.499607
60 -0.183952 -0.157128 0.744018
61 -0.025572 0.029015 0.104022
62 -0.098956 0.087942 0.107933
63 -0.007999 0.012068 0.168397
64 0.053112 0.057348 0.038095
65 0.039885 0.028406 0.113207
66 0.051563 0.042022 -0.110849
67 0.075739 -0.130841 -0.095458
68 0.021366 0.064251 -0.005354
69 0.015541 -0.140853 -0.129505
70 0.008743 0.122140 -0.103401
71 -0.113526 -0.139931 -0.218254
72 -0.026601 -0.000022 -0.001573
73 0.008969 0.007558 -0.053567
74 0.024681 -0.002691 0.010941
75 0.002742 0.007430 -0.060331
76 -0.006850 0.010668 -0.023520
77 -0.006821 0.006068 -0.057625
78 -0.012382 -0.000989 -0.001877
79 -0.010774 0.023887 0.015403
80 -0.007061 -0.020175 0.007160
81 0.002688 0.028246 0.035637
82 -0.000780 -0.019448 0.015969
83 0.006353 0.019960 0.009276
84 0.009140 -0.010223 -0.004932
85 -0.000029 0.017596 0.098369
86 0.002291 0.047270 0.067570
87 0.003400 0.027598 0.111571
88 0.006211 0.042636 0.086245
89 -0.005500 0.022731 0.110639
90 -0.011103 0.048571 0.102515
91 0.008906 -0.021989 -0.114077
92 0.003166 -0.009274 -0.102705
93 -0.009153 -0.025439 -0.118795
94 -0.007690 -0.012701 -0.102316
95 -0.000527 -0.021232 -0.107837
96 0.004074 -0.004520 -0.093967
97 -0.001214 0.025258 0.151534
98 -0.001437 0.018834 0.157616
99 -0.000258 0.027629 0.156362
100 -0.000008 0.019612 0.160779
101 0.001980 0.024471 0.151455
102 0.002910 0.017509 0.158477
103 0.003708 -0.015943 0.019829
104 0.003980 -0.019213 0.012572
105 -0.001194 -0.016427 0.013895
106 -0.001660 -0.019632 0.009025
107 -0.002311 -0.015011 0.018330
108 -0.001217 -0.018369 0.015852
109 0.000246 -0.171788 -0.166718
110 -0.000130 -0.168748 -0.170922
111 0.001743 -0.170306 -0.168035
112 0.001251 -0.167465 -0.172134
113 -0.003019 -0.170359 -0.168753
114 -0.001914 -0.167801 -0.172907
115 0.000015 0.067134 -0.205189
116 -0.001561 0.072404 -0.203834
117 -0.002138 0.066169 -0.201692
118 -0.001671 0.070857 -0.203010
119 0.001898 0.064392 -0.203966
120 0.001408 0.071624 -0.202377
121 -0.000186 0.068161 -0.341337
122 -0.000138 0.066105 -0.337976
123 0.000669 0.069242 -0.335215
124 0.000601 0.066867 -0.334468
125 -0.000541 0.067421 -0.348707
126 -0.000274 0.064933 -0.349124
127 -0.000062 -0.030167 -0.206929
128 0.000078 -0.030882 -0.209147
129 0.000133 -0.030930 -0.211821
130 -0.000023 -0.031256 -0.211386
131 -0.000072 -0.029028 -0.198570
132 -0.000131 -0.029123 -0.197592
133 0.021468 0.097543 0.092865
----------------------------------------
Tot 0.182439 -0.063072 -0.862136
----------------------------------------
Max 0.748948
Res 0.120318 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.191008 constrained
Stress-tensor-Voigt (kbar): -18.25 -17.24 -8.34 -0.07 -0.53 -0.10
(Free)E + p*V (eV/cell) -117934.5851
Target enthalpy (eV/cell) -117982.9263
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.848 -0.027 1.631 1.893 1.672 -0.077 -0.139 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.133 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.759 1.848 -0.029 1.652 1.914 1.633 -0.072 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.766 1.803 -0.018 1.709 1.814 1.718 -0.093 -0.099 -0.093
0.007 0.006 0.004 0.003 0.005
5 6.739 1.850 -0.027 1.655 1.898 1.625 -0.077 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
6 6.762 1.846 -0.029 1.652 1.881 1.670 -0.081 -0.127 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.784 1.873 -0.046 1.700 1.808 1.723 -0.095 -0.110 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.851 -0.029 1.664 1.899 1.633 -0.081 -0.139 -0.075
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.714 1.834 1.688 -0.087 -0.100 -0.087
0.003 0.004 0.003 0.005 0.009
10 6.746 1.845 -0.025 1.676 1.885 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.740 1.850 -0.027 1.656 1.903 1.620 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.785 1.797 -0.013 1.681 1.841 1.716 -0.078 -0.100 -0.085
0.007 0.006 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.754 1.750 1.752 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.746 1.752 1.755 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.804 1.871 -0.048 1.721 1.812 1.735 -0.105 -0.117 -0.098
0.009 0.006 0.007 0.006 0.006
28 6.804 1.859 -0.041 1.747 1.755 1.758 -0.097 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.805 1.858 -0.041 1.753 1.759 1.749 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.741 1.757 1.748 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.748 1.750 1.749 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.797 1.857 -0.039 1.752 1.763 1.736 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.007 0.006
33 6.794 1.860 -0.041 1.747 1.757 1.740 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.772 1.825 -0.027 1.773 1.707 1.761 -0.103 -0.086 -0.107
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.041 1.745 1.756 1.742 -0.097 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.861 -0.046 1.736 1.826 1.727 -0.105 -0.116 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.822 1.855 -0.042 1.768 1.750 1.770 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.758 1.763 1.759 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.769 1.755 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.751 1.759 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.147 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.228 0.226 0.222
14 11.135 0.315 0.251 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.161 0.414 0.225 1.967 1.982 1.967 1.989 1.964 0.011
0.006 0.003 0.003 0.010 0.234 0.179 0.206
16 11.128 0.322 0.244 1.954 1.979 1.966 1.975 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.229 0.230
17 11.134 0.331 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.114 0.306 0.256 1.952 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.133 0.325 0.246 1.952 1.975 1.960 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.132 0.317 0.247 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.137 0.328 0.244 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.009 0.011 0.233 0.235 0.224
22 11.136 0.093 0.403 1.975 1.977 1.981 1.975 1.977 0.006
0.007 0.004 0.005 0.006 0.250 0.242 0.234
23 11.136 0.331 0.241 1.949 1.974 1.966 1.974 1.962 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.155 0.427 0.216 1.969 1.987 1.969 1.982 1.967 0.009
0.003 0.003 0.006 0.011 0.214 0.170 0.224
37 11.191 0.283 0.287 1.977 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.242 0.242
38 11.183 0.367 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.224 0.229
39 11.186 0.346 0.240 1.976 1.979 1.972 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.222 0.225 0.243
40 11.185 0.369 0.219 1.972 1.978 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.189 0.361 0.225 1.976 1.977 1.974 1.979 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.177 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.376 0.217 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.236
44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.228 0.229
45 11.189 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.222 0.234
46 11.189 0.380 0.215 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.220 0.226
47 11.200 0.385 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.007 0.224 0.229 0.238
48 11.178 0.339 0.242 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.239 0.226 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.158 0.320 0.241 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.176 0.329 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.231 0.233 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
69 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
70 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.141 0.479 0.033 0.173 0.279 0.154 0.123 0.061 0.143
0.153 0.128 0.111 0.142 0.160
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 37. Mean atomic displacement = 0.0142
* Maximum dynamic memory allocated = 1583 MB
siesta: ==============================
Begin CG move = 105
==============================
outcoor: Atomic coordinates (fractional):
0.48541659 0.42053153 0.37779454 1 1 O
0.48235369 0.92015444 0.37391599 1 2 O
0.98552860 0.15518411 0.38189382 1 3 O
0.99361335 0.64876098 0.37507752 1 4 O
0.65158551 0.16929246 0.37595258 1 5 O
0.64233138 0.67598953 0.38214520 1 6 O
0.82885944 0.42539697 0.38029970 1 7 O
0.81998992 0.91097638 0.37654228 1 8 O
0.14562103 0.43147132 0.37602400 1 9 O
0.15090183 0.91217661 0.37613242 1 10 O
0.31499709 0.17039998 0.37589544 1 11 O
0.30747612 0.66107252 0.37719455 1 12 O
0.65256483 0.33846722 0.36796297 2 13 Zn
0.65038585 0.83620251 0.36571994 2 14 Zn
0.99457722 0.31959326 0.38417542 2 15 Zn
0.98512081 0.82807982 0.36642619 2 16 Zn
0.31879015 0.33879806 0.36729814 2 17 Zn
0.31795737 0.82966182 0.36694817 2 18 Zn
0.48355672 0.08799263 0.36561590 2 19 Zn
0.48564682 0.58775742 0.36790168 2 20 Zn
0.15053520 0.07879679 0.36743196 2 21 Zn
-0.06097421 0.49363467 0.34796379 2 22 Zn
0.81762991 0.07966100 0.36767063 2 23 Zn
0.80796557 0.59713475 0.38915628 2 24 Zn
0.64644515 0.33510809 0.32457625 1 25 O
0.65301990 0.83082089 0.32283506 1 26 O
0.97912846 0.34298325 0.32406196 1 27 O
0.98466074 0.83718064 0.32337035 1 28 O
0.31757971 0.33695061 0.32360744 1 29 O
0.31485682 0.83000752 0.32303166 1 30 O
0.48405742 0.08369410 0.32198824 1 31 O
0.48234731 0.58773500 0.32389201 1 32 O
0.14976663 0.08871360 0.32335451 1 33 O
0.14363330 0.58203790 0.32761236 1 34 O
0.81826046 0.08816668 0.32374932 1 35 O
0.82410781 0.57927861 0.31991772 1 36 O
0.80534718 0.40812012 0.30707169 2 37 Zn
0.81730163 0.92127293 0.30967625 2 38 Zn
0.15131705 0.41276513 0.30921921 2 39 Zn
0.15179309 0.92140480 0.30970949 2 40 Zn
0.48346555 0.42092248 0.30976196 2 41 Zn
0.48362187 0.91337699 0.30965455 2 42 Zn
0.65064762 0.16971485 0.30937753 2 43 Zn
0.65149452 0.66353923 0.30926463 2 44 Zn
0.31791293 0.17094192 0.30916285 2 45 Zn
0.31395641 0.66385338 0.30920910 2 46 Zn
0.98369178 0.17228904 0.30964525 2 47 Zn
0.98430749 0.67723299 0.30767205 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16137200 0.58618962 0.36733561 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 106
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.8669 D
Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8858 -117982.8471 -117982.9312 0.1604 -5.0857
Dipole moment in unit cell = -0.0000 0.0000 -22.1471 D
Electric field for dipole correction = 0.000000 -0.000000 0.006121 Ry/Bohr/e
siesta: 2 -118009.4221 -117981.2365 -117981.3312 1.8292 -2.7838
Dipole moment in unit cell = -0.0000 0.0000 -7.1589 D
Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e
siesta: 3 -117982.8560 -117982.8357 -117982.9056 0.0576 -5.0682
Dipole moment in unit cell = -0.0000 0.0000 -7.2449 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: 4 -117982.8550 -117982.8309 -117982.9195 0.0560 -5.0625
Dipole moment in unit cell = -0.0000 0.0000 -7.2645 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 5 -117982.8552 -117982.8285 -117982.9141 0.0535 -5.0633
Dipole moment in unit cell = -0.0000 0.0000 -7.2158 D
Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e
siesta: 6 -117982.8534 -117982.8280 -117982.9123 0.0493 -5.0728
Dipole moment in unit cell = -0.0000 0.0000 -7.1841 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 7 -117982.8524 -117982.8258 -117982.9105 0.0407 -5.0839
Dipole moment in unit cell = -0.0000 0.0000 -7.2938 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 8 -117982.8538 -117982.8184 -117982.9034 0.0304 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.2957 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 9 -117982.8518 -117982.8188 -117982.9008 0.0246 -5.0792
Dipole moment in unit cell = -0.0000 0.0000 -7.2806 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 10 -117982.8523 -117982.8160 -117982.8994 0.0158 -5.0832
Dipole moment in unit cell = -0.0000 0.0000 -7.2827 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 11 -117982.8506 -117982.8171 -117982.9010 0.0083 -5.0815
Dipole moment in unit cell = -0.0000 0.0000 -7.3238 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 12 -117982.8497 -117982.8180 -117982.9027 0.0094 -5.0751
Dipole moment in unit cell = -0.0000 0.0000 -7.3144 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 13 -117982.8494 -117982.8197 -117982.9045 0.0031 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.3038 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 14 -117982.8490 -117982.8225 -117982.9074 0.0055 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2925 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 15 -117982.8494 -117982.8282 -117982.9132 0.0036 -5.0754
Dipole moment in unit cell = -0.0000 0.0000 -7.2874 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 16 -117982.8493 -117982.8292 -117982.9136 0.0038 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.2734 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 17 -117982.8492 -117982.8330 -117982.9176 0.0024 -5.0766
Dipole moment in unit cell = -0.0000 0.0000 -7.2729 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 18 -117982.8493 -117982.8339 -117982.9185 0.0020 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.2747 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 19 -117982.8491 -117982.8357 -117982.9203 0.0019 -5.0760
Dipole moment in unit cell = -0.0000 0.0000 -7.2751 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 20 -117982.8491 -117982.8396 -117982.9242 0.0009 -5.0748
Dipole moment in unit cell = -0.0000 0.0000 -7.2753 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 21 -117982.8490 -117982.8400 -117982.9247 0.0006 -5.0746
Dipole moment in unit cell = -0.0000 0.0000 -7.2754 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 22 -117982.8490 -117982.8437 -117982.9284 0.0007 -5.0748
Dipole moment in unit cell = -0.0000 0.0000 -7.2753 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 23 -117982.8490 -117982.8437 -117982.9284 0.0003 -5.0748
Dipole moment in unit cell = -0.0000 0.0000 -7.2752 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8441
siesta: Atomic forces (eV/Ang):
1 0.077772 0.083486 0.029098
2 -0.020339 -0.119395 0.019564
3 -0.082626 -0.140644 0.032187
4 -0.017094 0.008196 0.034597
5 0.165907 0.056084 -0.001510
6 0.076783 0.024751 0.052635
7 -0.079722 -0.112499 0.038583
8 -0.006688 0.061580 -0.033807
9 -0.055006 0.071644 -0.020666
10 -0.076354 -0.100008 0.018252
11 -0.053281 0.069933 -0.035767
12 0.169481 0.136925 0.024893
13 0.020584 -0.129099 0.001948
14 0.051596 0.016425 0.056610
15 -0.007589 0.229343 0.030910
16 0.004378 -0.043525 -0.123511
17 -0.117940 -0.174904 -0.020795
18 0.021639 0.043519 -0.007022
19 -0.017962 0.085002 -0.003530
20 -0.061435 -0.124233 -0.054432
21 0.178566 0.126103 -0.003181
22 -0.025575 0.076309 0.053062
23 0.015247 -0.031910 0.043747
24 -0.091174 0.078596 -0.107265
25 -0.004604 0.025758 -0.068348
26 -0.022550 -0.038649 0.002512
27 -0.011254 0.019246 -0.037259
28 -0.004264 -0.009239 0.006207
29 0.042520 0.012229 0.022501
30 0.010445 -0.021714 -0.009588
31 -0.042286 -0.023435 -0.011768
32 0.082613 -0.061169 0.065757
33 0.012763 -0.022831 0.011101
34 0.007924 0.014639 -0.036384
35 0.017293 -0.053483 -0.045008
36 0.023910 0.072247 -0.059031
37 0.024564 -0.035599 -0.004350
38 -0.018688 0.035218 -0.020540
39 0.008943 0.022505 0.066402
40 0.041399 0.029551 -0.005333
41 0.014155 -0.027433 -0.003070
42 -0.005383 -0.003336 0.024672
43 0.012398 0.047096 -0.047218
44 0.053682 -0.016009 -0.037775
45 -0.020883 -0.065008 0.025379
46 0.091004 0.010062 -0.001010
47 0.030525 -0.016500 0.000111
48 0.047887 -0.034493 -0.014964
49 -0.029703 -0.064850 -0.738038
50 0.029730 0.018997 0.326838
51 -0.003180 0.140164 0.397886
52 -0.020801 0.003263 0.319273
53 0.034248 0.062560 0.415840
54 -0.008830 -0.042170 0.258861
55 0.058288 0.127679 0.576858
56 0.016332 -0.068056 0.538846
57 -0.018391 0.159458 0.619031
58 0.170372 0.017924 0.177065
59 -0.039967 0.102477 0.480054
60 -0.165987 -0.146366 0.725604
61 -0.025268 0.028724 0.094829
62 -0.103646 0.089177 0.116851
63 -0.006463 0.014433 0.159647
64 0.060053 0.062746 0.037423
65 0.037341 0.030291 0.110827
66 0.053775 0.037795 -0.091372
67 0.067825 -0.119843 -0.089962
68 0.019874 0.052910 -0.011360
69 0.018656 -0.130983 -0.128071
70 0.006981 0.114973 -0.106974
71 -0.109437 -0.132355 -0.215008
72 -0.023889 -0.015484 -0.000269
73 0.008757 0.007541 -0.052343
74 0.025569 -0.002948 0.006295
75 0.002389 0.007108 -0.057441
76 -0.007318 0.009817 -0.028014
77 -0.006346 0.005888 -0.054909
78 -0.011920 0.000292 -0.004940
79 -0.010026 0.021911 0.014719
80 -0.006946 -0.018094 0.007821
81 0.002216 0.026168 0.032638
82 -0.000238 -0.017638 0.016147
83 0.005541 0.018175 0.008944
84 0.008334 -0.007683 -0.005479
85 -0.000515 0.019667 0.097624
86 0.001596 0.045517 0.068751
87 0.003281 0.029100 0.109972
88 0.006672 0.040760 0.087530
89 -0.004912 0.024068 0.109628
90 -0.010885 0.046847 0.105379
91 0.008122 -0.021514 -0.112448
92 0.003006 -0.010118 -0.103703
93 -0.008483 -0.024341 -0.117442
94 -0.007998 -0.013339 -0.102729
95 -0.000352 -0.019917 -0.107265
96 0.004550 -0.005657 -0.095089
97 -0.001251 0.024885 0.152160
98 -0.001520 0.019190 0.157566
99 -0.000058 0.027136 0.156563
100 0.000192 0.019949 0.160524
101 0.001840 0.024160 0.151820
102 0.002798 0.017829 0.158080
103 0.003628 -0.015890 0.019388
104 0.004048 -0.019086 0.012823
105 -0.001296 -0.016446 0.013623
106 -0.001823 -0.019425 0.009506
107 -0.002174 -0.014915 0.018159
108 -0.001129 -0.018272 0.016426
109 0.000351 -0.171875 -0.167005
110 0.000017 -0.168916 -0.170585
111 0.001606 -0.170355 -0.168321
112 0.001191 -0.167636 -0.171947
113 -0.002967 -0.170466 -0.168872
114 -0.001980 -0.168042 -0.172522
115 -0.000082 0.067420 -0.205021
116 -0.001645 0.072231 -0.203966
117 -0.002064 0.066522 -0.201643
118 -0.001594 0.070633 -0.203053
119 0.001922 0.064754 -0.204006
120 0.001431 0.071468 -0.202573
121 -0.000238 0.067865 -0.342372
122 -0.000186 0.066030 -0.339110
123 0.000655 0.068959 -0.336292
124 0.000612 0.066785 -0.335615
125 -0.000499 0.067152 -0.349738
126 -0.000249 0.064836 -0.350232
127 -0.000065 -0.030018 -0.205485
128 0.000075 -0.030679 -0.207689
129 0.000131 -0.030786 -0.210388
130 -0.000020 -0.031059 -0.209938
131 -0.000067 -0.028874 -0.197124
132 -0.000130 -0.028923 -0.196129
133 -0.252155 -0.179558 -0.067917
----------------------------------------
Tot 0.230589 0.022989 -0.914985
----------------------------------------
Max 0.738038
Res 0.122152 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.252155 constrained
Stress-tensor-Voigt (kbar): -18.22 -17.25 -8.42 -0.16 -0.59 -0.07
(Free)E + p*V (eV/cell) -117934.5237
Target enthalpy (eV/cell) -117982.9289
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.754 1.848 -0.027 1.632 1.897 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.739 1.846 -0.026 1.647 1.882 1.649 -0.077 -0.134 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.761 1.848 -0.029 1.652 1.913 1.635 -0.071 -0.133 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.769 1.805 -0.019 1.713 1.810 1.722 -0.094 -0.099 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.734 1.851 -0.027 1.655 1.892 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.845 -0.029 1.656 1.878 1.672 -0.082 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.787 1.874 -0.047 1.702 1.805 1.728 -0.096 -0.110 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.750 1.852 -0.029 1.665 1.895 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.764 1.790 -0.011 1.713 1.836 1.688 -0.087 -0.100 -0.088
0.003 0.004 0.003 0.005 0.009
10 6.748 1.845 -0.025 1.676 1.886 1.628 -0.079 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
11 6.732 1.851 -0.026 1.655 1.895 1.618 -0.076 -0.137 -0.076
0.006 0.006 0.003 0.006 0.006
12 6.793 1.798 -0.014 1.686 1.842 1.723 -0.080 -0.100 -0.087
0.007 0.006 0.004 0.005 0.004
25 6.803 1.860 -0.042 1.756 1.748 1.753 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.799 1.861 -0.042 1.745 1.753 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.801 1.872 -0.048 1.719 1.810 1.734 -0.104 -0.116 -0.098
0.009 0.006 0.007 0.006 0.006
28 6.807 1.859 -0.042 1.748 1.758 1.759 -0.097 -0.109 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.805 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.792 1.857 -0.038 1.741 1.756 1.748 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.747 1.750 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.799 1.857 -0.040 1.751 1.765 1.737 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.007 0.006
33 6.792 1.860 -0.040 1.748 1.755 1.739 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.770 1.825 -0.026 1.771 1.706 1.760 -0.102 -0.085 -0.107
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.747 1.753 1.744 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.860 -0.046 1.736 1.826 1.729 -0.105 -0.116 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.839 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.768 1.750 1.770 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.755 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.769 1.755 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.752 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.358 0.221 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.228 0.226 0.222
14 11.138 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.161 0.414 0.226 1.967 1.982 1.967 1.989 1.963 0.011
0.006 0.003 0.003 0.009 0.234 0.180 0.205
16 11.132 0.325 0.243 1.955 1.979 1.966 1.975 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.229 0.231
17 11.135 0.331 0.241 1.963 1.976 1.967 1.978 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.114 0.307 0.255 1.952 1.977 1.964 1.976 1.961 0.011
0.008 0.010 0.008 0.010 0.219 0.229 0.227
19 11.131 0.323 0.247 1.951 1.974 1.959 1.972 1.956 0.011
0.009 0.012 0.010 0.012 0.230 0.234 0.231
20 11.132 0.317 0.247 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.137 0.328 0.243 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.133 0.097 0.398 1.975 1.977 1.981 1.975 1.977 0.006
0.007 0.004 0.005 0.006 0.250 0.241 0.233
23 11.141 0.336 0.238 1.951 1.974 1.967 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.151 0.427 0.213 1.970 1.986 1.970 1.981 1.968 0.009
0.004 0.002 0.006 0.011 0.213 0.167 0.224
37 11.190 0.283 0.287 1.977 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.236 0.242 0.242
38 11.182 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
39 11.185 0.347 0.239 1.976 1.979 1.972 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.225 0.243
40 11.183 0.366 0.220 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.189 0.361 0.225 1.976 1.977 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.178 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.192 0.374 0.218 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
44 11.188 0.377 0.213 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.374 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.187 0.378 0.217 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.220 0.227
47 11.200 0.385 0.212 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.238
48 11.177 0.340 0.241 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.238 0.226 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.158 0.320 0.241 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.134 0.475 0.034 0.172 0.280 0.153 0.123 0.061 0.142
0.153 0.128 0.111 0.143 0.161
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1586 MB
siesta: ==============================
Begin CG move = 106
==============================
outcoor: Atomic coordinates (fractional):
0.48551362 0.42065868 0.37776731 1 1 O
0.48237173 0.92009717 0.37390095 1 2 O
0.98521837 0.15522112 0.38184804 1 3 O
0.99377963 0.64907546 0.37523960 1 4 O
0.65188359 0.16927091 0.37587824 1 5 O
0.64219731 0.67628883 0.38215556 1 6 O
0.82866645 0.42504404 0.38027126 1 7 O
0.81996914 0.91129568 0.37646466 1 8 O
0.14598462 0.43143912 0.37621772 1 9 O
0.15080650 0.91212471 0.37615730 1 10 O
0.31480158 0.17020555 0.37590524 1 11 O
0.30752902 0.66127329 0.37730157 1 12 O
0.65251546 0.33822998 0.36800296 2 13 Zn
0.65048532 0.83629991 0.36573309 2 14 Zn
0.99447948 0.31997904 0.38427155 2 15 Zn
0.98512390 0.82803647 0.36652626 2 16 Zn
0.31852445 0.33830782 0.36733563 2 17 Zn
0.31799880 0.82972272 0.36693758 2 18 Zn
0.48346410 0.08812859 0.36561813 2 19 Zn
0.48538652 0.58767640 0.36785232 2 20 Zn
0.15074013 0.07894132 0.36742981 2 21 Zn
-0.06048236 0.49327580 0.34785618 2 22 Zn
0.81763046 0.07968727 0.36771709 2 23 Zn
0.80777876 0.59736915 0.38889400 2 24 Zn
0.64652029 0.33508797 0.32455025 1 25 O
0.65296595 0.83078144 0.32285900 1 26 O
0.97931792 0.34330120 0.32397600 1 27 O
0.98466185 0.83690407 0.32345558 1 28 O
0.31767262 0.33710365 0.32367925 1 29 O
0.31479523 0.82992747 0.32303060 1 30 O
0.48389144 0.08357922 0.32196362 1 31 O
0.48209162 0.58775251 0.32388803 1 32 O
0.14987326 0.08871788 0.32336606 1 33 O
0.14321731 0.58204877 0.32771083 1 34 O
0.81846784 0.08812234 0.32367738 1 35 O
0.82393636 0.57952707 0.31995235 1 36 O
0.80534498 0.40809068 0.30706006 2 37 Zn
0.81731945 0.92131882 0.30968926 2 38 Zn
0.15160744 0.41282385 0.30920147 2 39 Zn
0.15173664 0.92144327 0.30974888 2 40 Zn
0.48361484 0.42087182 0.30976553 2 41 Zn
0.48365736 0.91329921 0.30967930 2 42 Zn
0.65065218 0.16975192 0.30937214 2 43 Zn
0.65137484 0.66353562 0.30920849 2 44 Zn
0.31789067 0.17087309 0.30919536 2 45 Zn
0.31327341 0.66380062 0.30921279 2 46 Zn
0.98385770 0.17229683 0.30965500 2 47 Zn
0.98425606 0.67705757 0.30769207 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16114622 0.58594468 0.36741123 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 107
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.4093 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8596 -117982.8458 -117982.9305 0.0347 -5.0720
Dipole moment in unit cell = -0.0000 0.0000 -4.5600 D
Electric field for dipole correction = 0.000000 -0.000000 0.001260 Ry/Bohr/e
siesta: 2 -117984.6393 -117982.8065 -117982.8874 0.1454 -4.9521
Dipole moment in unit cell = -0.0000 0.0000 -7.3267 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 3 -117982.8543 -117982.8469 -117982.8923 0.0251 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -7.3145 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 4 -117982.8540 -117982.8471 -117982.9313 0.0246 -5.0800
Dipole moment in unit cell = -0.0000 0.0000 -7.3172 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 5 -117982.8540 -117982.8474 -117982.9320 0.0230 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -7.2822 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 6 -117982.8531 -117982.8486 -117982.9329 0.0184 -5.0785
Dipole moment in unit cell = -0.0000 0.0000 -7.2971 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 7 -117982.8533 -117982.8507 -117982.9362 0.0104 -5.0725
Dipole moment in unit cell = -0.0000 0.0000 -7.2972 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 8 -117982.8533 -117982.8509 -117982.9362 0.0069 -5.0728
Dipole moment in unit cell = -0.0000 0.0000 -7.2839 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 9 -117982.8537 -117982.8515 -117982.9367 0.0064 -5.0758
Dipole moment in unit cell = -0.0000 0.0000 -7.2773 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 10 -117982.8536 -117982.8521 -117982.9369 0.0044 -5.0779
Dipole moment in unit cell = -0.0000 0.0000 -7.2906 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 11 -117982.8539 -117982.8520 -117982.9368 0.0017 -5.0770
Dipole moment in unit cell = -0.0000 0.0000 -7.2918 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 12 -117982.8537 -117982.8523 -117982.9365 0.0024 -5.0771
Dipole moment in unit cell = -0.0000 0.0000 -7.2930 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 13 -117982.8537 -117982.8524 -117982.9367 0.0028 -5.0769
Dipole moment in unit cell = -0.0000 0.0000 -7.3010 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 14 -117982.8534 -117982.8526 -117982.9370 0.0008 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.3003 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 15 -117982.8533 -117982.8527 -117982.9372 0.0009 -5.0767
Dipole moment in unit cell = -0.0000 0.0000 -7.2999 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 16 -117982.8533 -117982.8528 -117982.9374 0.0006 -5.0775
Dipole moment in unit cell = -0.0000 0.0000 -7.3001 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 17 -117982.8533 -117982.8528 -117982.9374 0.0006 -5.0775
Dipole moment in unit cell = -0.0000 0.0000 -7.3003 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 18 -117982.8533 -117982.8529 -117982.9375 0.0002 -5.0776
Dipole moment in unit cell = -0.0000 0.0000 -7.3003 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8529
siesta: Atomic forces (eV/Ang):
1 0.037042 0.029794 0.020166
2 -0.017765 -0.082243 0.018630
3 -0.018352 -0.069891 0.034792
4 -0.024994 -0.032284 0.023559
5 0.108153 0.037439 0.015151
6 0.030406 0.001873 0.038798
7 -0.051588 -0.045194 0.012007
8 0.003181 0.017325 -0.014990
9 -0.071289 0.062085 -0.048886
10 -0.051106 -0.060731 0.010824
11 -0.013356 0.073849 -0.015032
12 0.088613 0.076419 -0.009201
13 0.019126 -0.052879 -0.025409
14 0.030020 0.015076 0.043348
15 -0.002059 0.083168 0.006136
16 -0.006873 -0.033858 -0.111017
17 -0.046080 -0.053535 -0.012748
18 0.001464 0.027314 -0.004627
19 0.012837 0.036158 -0.003370
20 -0.021877 -0.068295 -0.026172
21 0.094999 0.064318 0.010107
22 -0.043154 0.096159 0.053881
23 0.022766 -0.023551 -0.006963
24 -0.045196 0.005291 -0.080686
25 -0.004154 0.021536 -0.053801
26 -0.010676 -0.038873 -0.007181
27 -0.003275 -0.009716 -0.021715
28 -0.003749 0.015757 -0.016978
29 0.036349 -0.013155 0.002653
30 0.006997 -0.018471 -0.010261
31 -0.015475 -0.009897 -0.000348
32 0.075061 -0.050689 0.046714
33 0.002027 -0.020173 0.013678
34 0.022278 -0.007261 -0.046909
35 -0.000724 -0.035967 -0.025283
36 0.029724 0.025649 -0.045668
37 0.010337 -0.015851 -0.000727
38 -0.009259 -0.001038 -0.019588
39 -0.004563 0.010701 0.062399
40 0.026963 0.009913 -0.013463
41 -0.008677 -0.011316 -0.005062
42 -0.011913 -0.004591 0.009337
43 0.007713 0.019839 -0.037990
44 0.041139 -0.011727 -0.006750
45 -0.018793 -0.029699 0.005576
46 0.098555 0.012010 -0.000148
47 0.017822 -0.012646 -0.006161
48 0.046889 -0.007899 -0.028794
49 -0.028873 -0.060074 -0.742152
50 0.030670 0.014572 0.329683
51 0.000194 0.144413 0.398175
52 -0.022929 0.002108 0.332421
53 0.033141 0.063553 0.417143
54 -0.008309 -0.045492 0.263004
55 0.057336 0.129338 0.572523
56 0.016241 -0.069285 0.531254
57 -0.015176 0.162736 0.619495
58 0.171855 0.015004 0.187524
59 -0.041634 0.106880 0.486935
60 -0.172131 -0.150209 0.732044
61 -0.025404 0.028984 0.098333
62 -0.101978 0.088588 0.113993
63 -0.006897 0.013610 0.163037
64 0.057613 0.060728 0.037727
65 0.038176 0.029770 0.111940
66 0.052940 0.039223 -0.098075
67 0.070697 -0.123995 -0.091666
68 0.020502 0.057170 -0.008990
69 0.017467 -0.134768 -0.128384
70 0.007516 0.117693 -0.105379
71 -0.110829 -0.135291 -0.215946
72 -0.024863 -0.009687 -0.000434
73 0.008887 0.007418 -0.053253
74 0.025301 -0.002810 0.007678
75 0.002459 0.007101 -0.058886
76 -0.007193 0.010201 -0.026737
77 -0.006517 0.005816 -0.056258
78 -0.012087 -0.000083 -0.004119
79 -0.010324 0.022757 0.014550
80 -0.007023 -0.018969 0.007264
81 0.002440 0.027081 0.033353
82 -0.000338 -0.018384 0.015729
83 0.005829 0.018979 0.008690
84 0.008583 -0.008700 -0.005638
85 -0.000382 0.018886 0.098263
86 0.001817 0.046139 0.068603
87 0.003342 0.028542 0.110894
88 0.006512 0.041413 0.087326
89 -0.005104 0.023564 0.110378
90 -0.010935 0.047479 0.104654
91 0.008407 -0.021729 -0.112617
92 0.003040 -0.009751 -0.102954
93 -0.008741 -0.024771 -0.117509
94 -0.007903 -0.013045 -0.102157
95 -0.000400 -0.020441 -0.107043
96 0.004424 -0.005172 -0.094276
97 -0.001256 0.024954 0.151567
98 -0.001484 0.019029 0.157335
99 -0.000089 0.027266 0.156109
100 0.000136 0.019777 0.160320
101 0.001875 0.024202 0.151295
102 0.002833 0.017672 0.157930
103 0.003677 -0.015812 0.019281
104 0.004035 -0.019159 0.012463
105 -0.001276 -0.016348 0.013445
106 -0.001808 -0.019519 0.009106
107 -0.002206 -0.014858 0.017970
108 -0.001144 -0.018314 0.015987
109 0.000328 -0.171815 -0.166614
110 -0.000021 -0.168868 -0.170470
111 0.001650 -0.170308 -0.167933
112 0.001206 -0.167574 -0.171766
113 -0.002993 -0.170398 -0.168533
114 -0.001963 -0.167960 -0.172405
115 -0.000063 0.067288 -0.204860
116 -0.001627 0.072345 -0.203729
117 -0.002087 0.066360 -0.201430
118 -0.001617 0.070759 -0.202852
119 0.001921 0.064598 -0.203763
120 0.001427 0.071573 -0.202329
121 -0.000216 0.067903 -0.342534
122 -0.000171 0.065945 -0.339220
123 0.000653 0.069001 -0.336436
124 0.000620 0.066719 -0.335730
125 -0.000511 0.067171 -0.349910
126 -0.000243 0.064769 -0.350346
127 -0.000064 -0.029977 -0.205442
128 0.000075 -0.030662 -0.207638
129 0.000132 -0.030744 -0.210345
130 -0.000020 -0.031041 -0.209884
131 -0.000069 -0.028834 -0.197082
132 -0.000130 -0.028905 -0.196076
133 -0.149419 -0.078502 -0.011468
----------------------------------------
Tot 0.235021 -0.004929 -0.954019
----------------------------------------
Max 0.742152
Res 0.118245 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.149419 constrained
Stress-tensor-Voigt (kbar): -18.23 -17.24 -8.38 -0.12 -0.57 -0.08
(Free)E + p*V (eV/cell) -117934.5694
Target enthalpy (eV/cell) -117982.9375
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.848 -0.027 1.632 1.895 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.647 1.881 1.649 -0.077 -0.134 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.761 1.848 -0.029 1.652 1.913 1.634 -0.071 -0.133 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.768 1.804 -0.019 1.712 1.811 1.721 -0.094 -0.099 -0.093
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.845 -0.029 1.655 1.879 1.671 -0.082 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.786 1.874 -0.047 1.701 1.806 1.726 -0.096 -0.110 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.664 1.897 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.713 1.835 1.688 -0.087 -0.100 -0.087
0.003 0.004 0.003 0.005 0.009
10 6.747 1.845 -0.025 1.676 1.885 1.628 -0.079 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
11 6.735 1.850 -0.026 1.656 1.898 1.619 -0.076 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.790 1.797 -0.014 1.684 1.842 1.720 -0.079 -0.100 -0.087
0.007 0.006 0.004 0.005 0.004
25 6.803 1.860 -0.042 1.755 1.748 1.753 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.746 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.802 1.872 -0.048 1.719 1.811 1.734 -0.105 -0.116 -0.098
0.009 0.006 0.007 0.006 0.006
28 6.806 1.859 -0.042 1.747 1.757 1.759 -0.097 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.805 1.858 -0.041 1.752 1.759 1.750 -0.101 -0.109 -0.097
0.007 0.008 0.006 0.008 0.006
30 6.792 1.857 -0.038 1.741 1.756 1.748 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.798 1.857 -0.040 1.752 1.764 1.736 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.007 0.006
33 6.793 1.860 -0.041 1.747 1.756 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.771 1.825 -0.026 1.772 1.707 1.760 -0.102 -0.086 -0.107
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.746 1.754 1.743 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.860 -0.046 1.736 1.826 1.728 -0.105 -0.116 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.768 1.750 1.770 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.767 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.755 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.769 1.755 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.148 0.358 0.222 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.228 0.226 0.222
14 11.137 0.317 0.250 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.161 0.414 0.226 1.967 1.982 1.967 1.989 1.963 0.011
0.006 0.003 0.003 0.010 0.234 0.180 0.206
16 11.130 0.324 0.244 1.955 1.979 1.966 1.975 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.229 0.231
17 11.134 0.331 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.114 0.307 0.255 1.952 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.132 0.323 0.247 1.951 1.974 1.960 1.972 1.956 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.132 0.317 0.247 1.971 1.976 1.972 1.977 1.953 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.137 0.328 0.243 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.134 0.096 0.400 1.975 1.977 1.981 1.975 1.977 0.006
0.007 0.004 0.005 0.006 0.250 0.241 0.233
23 11.139 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.153 0.427 0.214 1.970 1.986 1.969 1.981 1.967 0.009
0.003 0.002 0.006 0.011 0.213 0.168 0.224
37 11.190 0.283 0.287 1.977 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.242 0.242
38 11.182 0.366 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.224 0.229
39 11.185 0.347 0.239 1.976 1.979 1.972 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.225 0.243
40 11.184 0.367 0.220 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.189 0.361 0.225 1.976 1.977 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.177 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.375 0.218 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.188 0.379 0.216 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.220 0.227
47 11.200 0.385 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.238
48 11.177 0.340 0.241 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.239 0.226 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.158 0.320 0.241 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.170 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.227
70 11.173 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.137 0.476 0.034 0.173 0.279 0.154 0.123 0.061 0.142
0.153 0.128 0.111 0.143 0.161
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 38. Mean atomic displacement = 0.0090
* Maximum dynamic memory allocated = 1589 MB
siesta: ==============================
Begin CG move = 107
==============================
outcoor: Atomic coordinates (fractional):
0.48568383 0.42069858 0.37783608 1 1 O
0.48220481 0.91959909 0.37395111 1 2 O
0.98548032 0.15468467 0.38196510 1 3 O
0.99335866 0.64843485 0.37506383 1 4 O
0.65236105 0.16956056 0.37600107 1 5 O
0.64261933 0.67590655 0.38220497 1 6 O
0.82850582 0.42519494 0.38032835 1 7 O
0.82002221 0.91099477 0.37654281 1 8 O
0.14493010 0.43191477 0.37588232 1 9 O
0.15052075 0.91176960 0.37614204 1 10 O
0.31495224 0.17097755 0.37586785 1 11 O
0.30817294 0.66154120 0.37714525 1 12 O
0.65273474 0.33817446 0.36790881 2 13 Zn
0.65059575 0.83627643 0.36578622 2 14 Zn
0.99459200 0.32004965 0.38415455 2 15 Zn
0.98506445 0.82785753 0.36621352 2 16 Zn
0.31850422 0.33858192 0.36726538 2 17 Zn
0.31795587 0.82983283 0.36694405 2 18 Zn
0.48368985 0.08820124 0.36560971 2 19 Zn
0.48555412 0.58730699 0.36787495 2 20 Zn
0.15123468 0.07919911 0.36744909 2 21 Zn
-0.06147965 0.49442064 0.34808596 2 22 Zn
0.81781312 0.07948828 0.36764440 2 23 Zn
0.80766145 0.59709643 0.38910921 2 24 Zn
0.64638758 0.33526479 0.32449710 1 25 O
0.65295121 0.83056237 0.32281570 1 26 O
0.97904128 0.34281343 0.32405423 1 27 O
0.98463018 0.83737932 0.32331538 1 28 O
0.31784270 0.33680974 0.32358871 1 29 O
0.31493294 0.82990435 0.32301532 1 30 O
0.48398602 0.08366193 0.32199558 1 31 O
0.48303399 0.58737577 0.32396926 1 32 O
0.14974874 0.08857150 0.32337305 1 33 O
0.14394625 0.58198375 0.32750447 1 34 O
0.81818808 0.08793000 0.32373129 1 35 O
0.82440226 0.57937781 0.31983233 1 36 O
0.80543115 0.40801899 0.30707423 2 37 Zn
0.81722132 0.92125095 0.30964021 2 38 Zn
0.15118711 0.41282095 0.30932639 2 39 Zn
0.15202840 0.92146161 0.30967496 2 40 Zn
0.48334774 0.42085979 0.30975258 2 41 Zn
0.48351452 0.91336993 0.30966179 2 42 Zn
0.65070828 0.16984136 0.30931748 2 43 Zn
0.65186431 0.66345857 0.30927167 2 44 Zn
0.31776869 0.17075683 0.30916149 2 45 Zn
0.31496946 0.66395409 0.30920768 2 46 Zn
0.98378209 0.17219832 0.30963210 2 47 Zn
0.98470169 0.67723418 0.30761879 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16024085 0.58572058 0.36729269 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 108
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.1298 D
Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8666 -117982.8873 -117982.9718 0.0290 -5.0923
Dipole moment in unit cell = -0.0000 0.0000 -14.0541 D
Electric field for dipole correction = 0.000000 -0.000000 0.003885 Ry/Bohr/e
siesta: 2 -117985.3288 -117982.5327 -117982.6209 1.6845 -3.7761
Dipole moment in unit cell = -0.0000 0.0000 -7.3542 D
Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e
siesta: 3 -117982.8640 -117982.8830 -117982.9441 0.0180 -5.0694
Dipole moment in unit cell = -0.0000 0.0000 -7.3785 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 4 -117982.8643 -117982.8821 -117982.9652 0.0175 -5.0663
Dipole moment in unit cell = -0.0000 0.0000 -7.3469 D
Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e
siesta: 5 -117982.8628 -117982.8804 -117982.9630 0.0164 -5.0690
Dipole moment in unit cell = -0.0000 0.0000 -7.2836 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 6 -117982.8616 -117982.8801 -117982.9635 0.0161 -5.0759
Dipole moment in unit cell = -0.0000 0.0000 -7.3583 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: 7 -117982.8629 -117982.8655 -117982.9503 0.0174 -5.0688
Dipole moment in unit cell = -0.0000 0.0000 -7.2704 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117982.8615 -117982.8628 -117982.9463 0.0138 -5.0811
Dipole moment in unit cell = -0.0000 0.0000 -7.2657 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 9 -117982.8613 -117982.8607 -117982.9462 0.0109 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.2908 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 10 -117982.8616 -117982.8590 -117982.9443 0.0110 -5.0790
Dipole moment in unit cell = -0.0000 0.0000 -7.3065 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 11 -117982.8616 -117982.8570 -117982.9415 0.0034 -5.0760
Dipole moment in unit cell = -0.0000 0.0000 -7.3034 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 12 -117982.8616 -117982.8569 -117982.9408 0.0030 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.2983 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 13 -117982.8615 -117982.8571 -117982.9410 0.0024 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2954 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 14 -117982.8612 -117982.8574 -117982.9413 0.0028 -5.0757
Dipole moment in unit cell = -0.0000 0.0000 -7.2952 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 15 -117982.8609 -117982.8578 -117982.9419 0.0017 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.2907 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 16 -117982.8608 -117982.8583 -117982.9426 0.0007 -5.0758
Dipole moment in unit cell = -0.0000 0.0000 -7.2884 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 17 -117982.8608 -117982.8584 -117982.9428 0.0009 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2886 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 18 -117982.8608 -117982.8591 -117982.9436 0.0008 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.2890 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 19 -117982.8608 -117982.8591 -117982.9436 0.0006 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.2896 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 20 -117982.8608 -117982.8592 -117982.9437 0.0004 -5.0766
Dipole moment in unit cell = -0.0000 0.0000 -7.2896 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8593
siesta: Atomic forces (eV/Ang):
1 0.024004 -0.027815 0.012789
2 0.027064 0.035616 0.005123
3 -0.027929 0.034426 0.030078
4 -0.048288 0.052971 0.035291
5 0.074837 -0.023260 -0.015772
6 -0.026010 0.046445 0.006196
7 -0.052448 -0.086552 0.031464
8 0.036054 0.026867 -0.036680
9 -0.007876 -0.083432 0.032122
10 -0.051800 0.010959 -0.004905
11 0.001477 -0.028241 -0.004866
12 -0.203482 -0.107146 -0.067287
13 -0.027626 -0.019447 0.013655
14 0.004657 -0.018829 0.017471
15 -0.051507 -0.054494 0.033096
16 -0.018435 0.019823 -0.133561
17 -0.030120 -0.023474 -0.023147
18 -0.016154 0.008038 -0.016077
19 0.006049 0.004563 0.029699
20 -0.010810 0.028359 -0.022535
21 0.048642 -0.048742 0.012899
22 -0.095152 -0.085221 -0.009842
23 0.010309 0.001455 0.048753
24 -0.049509 0.050206 -0.053505
25 -0.006452 -0.006102 -0.036780
26 -0.013501 -0.003668 0.021342
27 -0.023277 0.052342 0.004907
28 0.008270 -0.045463 -0.016500
29 -0.003595 0.018549 0.031324
30 -0.000269 0.000350 -0.010273
31 -0.018142 -0.014195 -0.006958
32 0.055369 -0.030140 0.030835
33 0.016124 -0.012369 0.014467
34 -0.005563 0.031901 0.005452
35 0.018137 -0.019660 -0.050818
36 0.042611 0.050162 -0.031886
37 0.050819 -0.030856 -0.003078
38 -0.035040 0.031231 -0.006255
39 0.032286 0.007439 -0.004623
40 0.016226 0.012601 0.006648
41 0.026863 -0.021748 -0.020885
42 0.033406 -0.006691 0.024877
43 -0.007442 0.011698 -0.009161
44 0.013203 -0.011546 -0.050034
45 -0.002925 -0.037089 0.018544
46 0.100401 -0.025297 0.013365
47 0.009828 -0.006141 0.010847
48 0.025161 -0.020469 -0.000397
49 -0.031927 -0.064964 -0.741470
50 0.029733 0.018741 0.313948
51 -0.002372 0.137390 0.421997
52 -0.020022 0.003344 0.311217
53 0.034115 0.063760 0.410037
54 -0.009512 -0.041373 0.259120
55 0.058507 0.126799 0.567580
56 0.015972 -0.068739 0.537413
57 -0.018886 0.153996 0.616773
58 0.171221 0.022764 0.155661
59 -0.040179 0.098225 0.479783
60 -0.157130 -0.144801 0.727738
61 -0.022702 0.028272 0.092331
62 -0.104250 0.086272 0.117948
63 -0.009564 0.012630 0.158917
64 0.062305 0.061134 0.033724
65 0.037872 0.033262 0.106979
66 0.054916 0.028029 -0.085948
67 0.060258 -0.115590 -0.085089
68 0.022374 0.052325 -0.014380
69 0.025006 -0.125197 -0.123427
70 0.005879 0.114022 -0.109243
71 -0.108245 -0.126725 -0.215089
72 -0.025926 -0.017258 0.000446
73 0.008320 0.007507 -0.051399
74 0.025712 -0.002515 0.005801
75 0.002990 0.007256 -0.057056
76 -0.007158 0.009969 -0.028612
77 -0.006528 0.005224 -0.054724
78 -0.011657 0.001944 -0.006192
79 -0.008996 0.021242 0.012443
80 -0.007345 -0.017988 0.008099
81 0.001305 0.025285 0.030296
82 -0.000149 -0.017234 0.016889
83 0.005428 0.017461 0.009008
84 0.008483 -0.007363 -0.005659
85 -0.000202 0.020647 0.097740
86 0.001829 0.044844 0.068815
87 0.003096 0.029968 0.110343
88 0.006480 0.040250 0.087584
89 -0.005075 0.024342 0.108984
90 -0.010927 0.046600 0.105761
91 0.008123 -0.021835 -0.110721
92 0.003155 -0.010002 -0.103849
93 -0.007783 -0.024552 -0.116740
94 -0.008202 -0.013547 -0.102824
95 -0.001037 -0.020082 -0.106740
96 0.004629 -0.005774 -0.094837
97 -0.001208 0.024637 0.151829
98 -0.001435 0.019260 0.157182
99 -0.000147 0.026889 0.156194
100 0.000146 0.020058 0.160242
101 0.001872 0.024070 0.151695
102 0.002835 0.017871 0.157801
103 0.003494 -0.015829 0.019059
104 0.004049 -0.019094 0.012765
105 -0.001195 -0.016433 0.013277
106 -0.001813 -0.019427 0.009416
107 -0.002185 -0.014843 0.017685
108 -0.001153 -0.018296 0.016286
109 0.000281 -0.171766 -0.166892
110 -0.000031 -0.168964 -0.170417
111 0.001597 -0.170232 -0.168162
112 0.001235 -0.167736 -0.171720
113 -0.002877 -0.170333 -0.168782
114 -0.001968 -0.168094 -0.172361
115 -0.000019 0.067456 -0.204778
116 -0.001605 0.072183 -0.203866
117 -0.002063 0.066601 -0.201554
118 -0.001614 0.070573 -0.202932
119 0.001872 0.064808 -0.203764
120 0.001407 0.071391 -0.202436
121 -0.000215 0.067830 -0.342459
122 -0.000167 0.066043 -0.339223
123 0.000650 0.068939 -0.336384
124 0.000619 0.066783 -0.335725
125 -0.000489 0.067126 -0.349848
126 -0.000254 0.064836 -0.350332
127 -0.000064 -0.029995 -0.205454
128 0.000076 -0.030655 -0.207662
129 0.000129 -0.030760 -0.210358
130 -0.000021 -0.031036 -0.209907
131 -0.000066 -0.028850 -0.197097
132 -0.000132 -0.028902 -0.196099
133 0.258352 0.174214 -0.021110
----------------------------------------
Tot 0.138266 -0.043796 -0.901098
----------------------------------------
Max 0.741470
Res 0.118392 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.258352 constrained
Stress-tensor-Voigt (kbar): -18.17 -17.26 -8.45 -0.09 -0.52 -0.03
(Free)E + p*V (eV/cell) -117934.5479
Target enthalpy (eV/cell) -117982.9437
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.631 1.895 1.672 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.771 1.806 -0.020 1.715 1.809 1.725 -0.095 -0.099 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.734 1.851 -0.027 1.655 1.891 1.625 -0.076 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.762 1.845 -0.029 1.655 1.878 1.671 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.788 1.874 -0.047 1.702 1.805 1.728 -0.096 -0.110 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.750 1.852 -0.029 1.665 1.895 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.769 1.791 -0.012 1.719 1.835 1.690 -0.089 -0.100 -0.088
0.003 0.004 0.003 0.005 0.009
10 6.745 1.845 -0.025 1.677 1.884 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.655 1.898 1.621 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.784 1.796 -0.013 1.680 1.844 1.714 -0.078 -0.101 -0.084
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.042 1.756 1.748 1.753 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.745 1.753 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.800 1.872 -0.048 1.718 1.810 1.732 -0.104 -0.117 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.808 1.859 -0.042 1.749 1.758 1.760 -0.097 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.740 1.757 1.748 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.799 1.857 -0.040 1.752 1.765 1.738 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.007 0.006
33 6.792 1.860 -0.040 1.748 1.755 1.739 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.769 1.824 -0.026 1.770 1.706 1.760 -0.102 -0.085 -0.107
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.747 1.752 1.744 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.815 1.860 -0.046 1.737 1.825 1.729 -0.106 -0.115 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.839 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.751 1.769 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.855 -0.041 1.757 1.763 1.758 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.769 1.755 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.357 0.222 1.966 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.162 0.416 0.225 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.003 0.003 0.009 0.234 0.180 0.205
16 11.131 0.324 0.244 1.955 1.979 1.966 1.975 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.229 0.231
17 11.135 0.331 0.241 1.963 1.977 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.223
18 11.113 0.305 0.256 1.952 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.131 0.316 0.247 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.139 0.330 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.133 0.095 0.401 1.975 1.977 1.981 1.975 1.977 0.006
0.007 0.004 0.005 0.006 0.250 0.241 0.233
23 11.140 0.335 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.152 0.426 0.215 1.970 1.986 1.970 1.981 1.968 0.009
0.004 0.002 0.006 0.011 0.213 0.168 0.223
37 11.189 0.282 0.287 1.977 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.242 0.242
38 11.181 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
39 11.185 0.348 0.238 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.225 0.242
40 11.183 0.365 0.221 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.188 0.358 0.226 1.976 1.977 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.178 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.375 0.217 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.374 0.217 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.187 0.378 0.216 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.220 0.227
47 11.200 0.385 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.238
48 11.176 0.339 0.241 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.238 0.226 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.478 0.034 0.173 0.280 0.153 0.123 0.062 0.144
0.154 0.128 0.111 0.142 0.159
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1591 MB
siesta: ==============================
Begin CG move = 108
==============================
outcoor: Atomic coordinates (fractional):
0.48565587 0.42069202 0.37782478 1 1 O
0.48223223 0.91968092 0.37394287 1 2 O
0.98543728 0.15477280 0.38194587 1 3 O
0.99342782 0.64854009 0.37509271 1 4 O
0.65228261 0.16951297 0.37598089 1 5 O
0.64254999 0.67596936 0.38219686 1 6 O
0.82853221 0.42517015 0.38031897 1 7 O
0.82001349 0.91104421 0.37652997 1 8 O
0.14510335 0.43183662 0.37593743 1 9 O
0.15056769 0.91182794 0.37614455 1 10 O
0.31492749 0.17085072 0.37587399 1 11 O
0.30806715 0.66149718 0.37717093 1 12 O
0.65269872 0.33818358 0.36792428 2 13 Zn
0.65057761 0.83628029 0.36577749 2 14 Zn
0.99457351 0.32003805 0.38417377 2 15 Zn
0.98507422 0.82788693 0.36626490 2 16 Zn
0.31850755 0.33853689 0.36727692 2 17 Zn
0.31796292 0.82981474 0.36694299 2 18 Zn
0.48365276 0.08818931 0.36561109 2 19 Zn
0.48552659 0.58736768 0.36787123 2 20 Zn
0.15115343 0.07915675 0.36744592 2 21 Zn
-0.06131581 0.49423255 0.34804821 2 22 Zn
0.81778311 0.07952097 0.36765634 2 23 Zn
0.80768073 0.59714124 0.38907385 2 24 Zn
0.64640938 0.33523574 0.32450583 1 25 O
0.65295363 0.83059836 0.32282281 1 26 O
0.97908673 0.34289357 0.32404138 1 27 O
0.98463539 0.83730124 0.32333842 1 28 O
0.31781476 0.33685802 0.32360358 1 29 O
0.31491032 0.82990815 0.32301783 1 30 O
0.48397049 0.08364834 0.32199033 1 31 O
0.48287917 0.58743766 0.32395591 1 32 O
0.14976920 0.08859555 0.32337190 1 33 O
0.14382649 0.58199443 0.32753837 1 34 O
0.81823404 0.08796160 0.32372243 1 35 O
0.82432572 0.57940233 0.31985205 1 36 O
0.80541699 0.40803077 0.30707191 2 37 Zn
0.81723745 0.92126210 0.30964827 2 38 Zn
0.15125616 0.41282142 0.30930587 2 39 Zn
0.15198047 0.92145860 0.30968710 2 40 Zn
0.48339162 0.42086177 0.30975471 2 41 Zn
0.48353799 0.91335831 0.30966467 2 42 Zn
0.65069906 0.16982666 0.30932646 2 43 Zn
0.65178390 0.66347123 0.30926129 2 44 Zn
0.31778873 0.17077593 0.30916706 2 45 Zn
0.31469082 0.66392888 0.30920852 2 46 Zn
0.98379451 0.17221450 0.30963587 2 47 Zn
0.98462848 0.67720517 0.30763083 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16038959 0.58575740 0.36731217 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 109
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3147 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8615 -117982.8546 -117982.9391 0.0375 -5.0740
Dipole moment in unit cell = -0.0000 0.0000 -6.5400 D
Electric field for dipole correction = 0.000000 -0.000000 0.001808 Ry/Bohr/e
siesta: 2 -117983.0084 -117982.8659 -117982.9499 0.0761 -5.1233
Dipole moment in unit cell = -0.0000 0.0000 -7.3012 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 3 -117982.8612 -117982.8549 -117982.9436 0.0363 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.2856 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 4 -117982.8611 -117982.8554 -117982.9397 0.0343 -5.0774
Dipole moment in unit cell = -0.0000 0.0000 -7.3034 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 5 -117982.8613 -117982.8582 -117982.9428 0.0154 -5.0754
Dipole moment in unit cell = -0.0000 0.0000 -7.3048 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 6 -117982.8614 -117982.8593 -117982.9435 0.0083 -5.0751
Dipole moment in unit cell = -0.0000 0.0000 -7.2976 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 7 -117982.8614 -117982.8603 -117982.9444 0.0029 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.2907 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 8 -117982.8611 -117982.8607 -117982.9449 0.0025 -5.0763
Dipole moment in unit cell = -0.0000 0.0000 -7.2909 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 9 -117982.8611 -117982.8607 -117982.9452 0.0017 -5.0764
Dipole moment in unit cell = -0.0000 0.0000 -7.2930 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 10 -117982.8610 -117982.8608 -117982.9453 0.0010 -5.0764
Dipole moment in unit cell = -0.0000 0.0000 -7.2930 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 11 -117982.8610 -117982.8608 -117982.9453 0.0005 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.2922 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8608
siesta: Atomic forces (eV/Ang):
1 0.025892 -0.018292 0.013335
2 0.019951 0.018633 0.007363
3 -0.026386 0.019003 0.029594
4 -0.043981 0.040971 0.033829
5 0.080019 -0.014826 -0.012369
6 -0.017644 0.038890 0.012030
7 -0.052984 -0.080806 0.027897
8 0.030244 0.025149 -0.035374
9 -0.015903 -0.058400 0.020062
10 -0.050972 0.000284 -0.003140
11 -0.000602 -0.013345 -0.006251
12 -0.157693 -0.078769 -0.056527
13 -0.017796 -0.024679 0.008317
14 0.011060 -0.012709 0.021372
15 -0.045062 -0.032435 0.029081
16 -0.015558 0.011409 -0.131250
17 -0.037519 -0.026471 -0.020750
18 -0.012138 0.009486 -0.014863
19 0.005452 0.010716 0.025098
20 -0.012414 0.016681 -0.023836
21 0.056038 -0.031772 0.013178
22 -0.085010 -0.036809 0.007778
23 0.012375 -0.001833 0.041995
24 -0.049635 0.042930 -0.063239
25 -0.006015 -0.001940 -0.039328
26 -0.012452 -0.008807 0.017696
27 -0.021228 0.043859 0.002247
28 0.006518 -0.037116 -0.015779
29 0.002037 0.014443 0.027840
30 0.001347 -0.002140 -0.010667
31 -0.018101 -0.014051 -0.006728
32 0.058084 -0.032799 0.032391
33 0.014268 -0.013615 0.013976
34 -0.002672 0.027552 0.000369
35 0.015309 -0.021619 -0.046811
36 0.039891 0.046539 -0.033210
37 0.046148 -0.029485 -0.002489
38 -0.030114 0.028382 -0.007316
39 0.026397 0.008171 0.003684
40 0.015520 0.012018 0.001321
41 0.022433 -0.019318 -0.020067
42 0.027767 -0.007577 0.022965
43 -0.002477 0.014643 -0.013767
44 0.016728 -0.011561 -0.043808
45 -0.004364 -0.036178 0.016725
46 0.108182 -0.020802 0.011204
47 0.010816 -0.007598 0.008776
48 0.026330 -0.020706 -0.004301
49 -0.031450 -0.064600 -0.741548
50 0.029775 0.018126 0.316222
51 -0.002285 0.138228 0.418859
52 -0.020145 0.003304 0.314383
53 0.033800 0.064060 0.411229
54 -0.009566 -0.041989 0.259935
55 0.058450 0.127268 0.568211
56 0.015814 -0.068816 0.536948
57 -0.018400 0.155358 0.617421
58 0.171319 0.021860 0.160116
59 -0.040498 0.099272 0.480977
60 -0.158414 -0.145560 0.728547
61 -0.023117 0.028438 0.093163
62 -0.103872 0.086648 0.117458
63 -0.009039 0.012809 0.159472
64 0.061431 0.060972 0.033976
65 0.037816 0.032786 0.107678
66 0.054598 0.029934 -0.087627
67 0.062084 -0.117019 -0.086151
68 0.021971 0.053111 -0.013562
69 0.023779 -0.126836 -0.124439
70 0.006168 0.114594 -0.108318
71 -0.108697 -0.128247 -0.215183
72 -0.025704 -0.015938 0.000250
73 0.008445 0.007460 -0.051649
74 0.025629 -0.002515 0.006236
75 0.002915 0.007278 -0.057310
76 -0.007190 0.010010 -0.028241
77 -0.006555 0.005312 -0.054932
78 -0.011784 0.001622 -0.005739
79 -0.009195 0.021515 0.012884
80 -0.007324 -0.018153 0.007985
81 0.001497 0.025617 0.030852
82 -0.000179 -0.017459 0.016831
83 0.005480 0.017719 0.009053
84 0.008565 -0.007599 -0.005601
85 -0.000235 0.020338 0.097851
86 0.001822 0.045039 0.068767
87 0.003129 0.029708 0.110445
88 0.006496 0.040425 0.087573
89 -0.005077 0.024192 0.109218
90 -0.010921 0.046735 0.105630
91 0.008174 -0.021815 -0.110954
92 0.003138 -0.009941 -0.103660
93 -0.007940 -0.024570 -0.116816
94 -0.008158 -0.013442 -0.102672
95 -0.000938 -0.020131 -0.106737
96 0.004594 -0.005654 -0.094680
97 -0.001200 0.024686 0.151729
98 -0.001446 0.019208 0.157165
99 -0.000119 0.026943 0.156133
100 0.000148 0.019992 0.160211
101 0.001875 0.024078 0.151593
102 0.002826 0.017820 0.157787
103 0.003522 -0.015830 0.019071
104 0.004028 -0.019120 0.012686
105 -0.001221 -0.016408 0.013287
106 -0.001812 -0.019459 0.009334
107 -0.002197 -0.014857 0.017715
108 -0.001148 -0.018317 0.016225
109 0.000286 -0.171746 -0.166802
110 -0.000031 -0.168932 -0.170389
111 0.001608 -0.170220 -0.168079
112 0.001229 -0.167689 -0.171684
113 -0.002896 -0.170317 -0.168696
114 -0.001968 -0.168052 -0.172324
115 -0.000026 0.067415 -0.204772
116 -0.001610 0.072218 -0.203815
117 -0.002066 0.066551 -0.201510
118 -0.001616 0.070609 -0.202889
119 0.001879 0.064758 -0.203739
120 0.001412 0.071426 -0.202391
121 -0.000221 0.067858 -0.342437
122 -0.000170 0.066030 -0.339181
123 0.000643 0.068969 -0.336353
124 0.000623 0.066786 -0.335681
125 -0.000498 0.067144 -0.349832
126 -0.000254 0.064834 -0.350296
127 -0.000064 -0.029996 -0.205511
128 0.000076 -0.030661 -0.207716
129 0.000129 -0.030760 -0.210416
130 -0.000021 -0.031042 -0.209962
131 -0.000067 -0.028850 -0.197153
132 -0.000132 -0.028908 -0.196154
133 0.193259 0.133408 -0.020049
----------------------------------------
Tot 0.163054 -0.007674 -0.904288
----------------------------------------
Max 0.741548
Res 0.117521 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.193259 constrained
Stress-tensor-Voigt (kbar): -18.17 -17.26 -8.44 -0.10 -0.53 -0.04
(Free)E + p*V (eV/cell) -117934.5556
Target enthalpy (eV/cell) -117982.9453
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.631 1.895 1.672 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.881 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.913 1.633 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.771 1.806 -0.020 1.715 1.809 1.724 -0.095 -0.099 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.735 1.851 -0.027 1.654 1.892 1.624 -0.076 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.762 1.845 -0.029 1.655 1.878 1.671 -0.082 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.787 1.874 -0.047 1.702 1.805 1.728 -0.096 -0.110 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.750 1.852 -0.029 1.665 1.895 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.768 1.791 -0.012 1.718 1.835 1.690 -0.089 -0.100 -0.088
0.003 0.004 0.003 0.005 0.009
10 6.746 1.845 -0.025 1.676 1.884 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.655 1.898 1.620 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.785 1.796 -0.013 1.681 1.844 1.715 -0.078 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.042 1.756 1.748 1.753 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.745 1.753 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.801 1.872 -0.048 1.718 1.810 1.733 -0.104 -0.117 -0.098
0.009 0.006 0.007 0.006 0.006
28 6.808 1.859 -0.042 1.749 1.758 1.759 -0.097 -0.108 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.740 1.757 1.748 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.748 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.799 1.857 -0.040 1.752 1.765 1.737 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.007 0.006
33 6.792 1.860 -0.040 1.748 1.755 1.739 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.770 1.824 -0.026 1.770 1.706 1.760 -0.102 -0.085 -0.107
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.747 1.753 1.744 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.815 1.860 -0.046 1.737 1.825 1.729 -0.105 -0.115 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.839 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.751 1.769 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.769 1.755 1.770 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.357 0.222 1.966 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.228 0.227 0.222
14 11.138 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.161 0.415 0.225 1.967 1.982 1.967 1.989 1.964 0.011
0.006 0.003 0.003 0.009 0.234 0.180 0.205
16 11.131 0.324 0.244 1.955 1.979 1.966 1.975 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.229 0.231
17 11.135 0.331 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.223
18 11.114 0.306 0.256 1.952 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.134 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.131 0.316 0.247 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.138 0.330 0.243 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.133 0.095 0.401 1.975 1.977 1.981 1.975 1.977 0.006
0.007 0.004 0.005 0.006 0.250 0.241 0.233
23 11.140 0.335 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.152 0.426 0.215 1.970 1.986 1.970 1.981 1.967 0.009
0.004 0.002 0.006 0.011 0.213 0.168 0.223
37 11.189 0.282 0.287 1.977 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.242 0.243
38 11.181 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
39 11.185 0.348 0.238 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.225 0.242
40 11.183 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.188 0.359 0.226 1.976 1.977 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.178 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.375 0.217 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
44 11.188 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.374 0.217 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.187 0.378 0.216 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.220 0.227
47 11.200 0.385 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.238
48 11.176 0.339 0.241 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.238 0.226 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.172 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.331 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.175 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.478 0.034 0.173 0.280 0.153 0.123 0.061 0.144
0.154 0.128 0.111 0.142 0.159
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 39. Mean atomic displacement = 0.0075
* Maximum dynamic memory allocated = 1594 MB
siesta: ==============================
Begin CG move = 109
==============================
outcoor: Atomic coordinates (fractional):
0.48592457 0.42062325 0.37788663 1 1 O
0.48224138 0.91944726 0.37398511 1 2 O
0.98545254 0.15451560 0.38205952 1 3 O
0.99288387 0.64832814 0.37501709 1 4 O
0.65308078 0.16962806 0.37604742 1 5 O
0.64272409 0.67591808 0.38224427 1 6 O
0.82810696 0.42484953 0.38039074 1 7 O
0.82023059 0.91097539 0.37653891 1 8 O
0.14430760 0.43184829 0.37573910 1 9 O
0.15007147 0.91159366 0.37613060 1 10 O
0.31502389 0.17129378 0.37584158 1 11 O
0.30754643 0.66126485 0.37699851 1 12 O
0.65273729 0.33801820 0.36787187 2 13 Zn
0.65071743 0.83619852 0.36583871 2 14 Zn
0.99437724 0.31991602 0.38413140 2 15 Zn
0.98494119 0.82782754 0.36589791 2 16 Zn
0.31826850 0.33858101 0.36720508 2 17 Zn
0.31786143 0.82993725 0.36692923 2 18 Zn
0.48383542 0.08829334 0.36563598 2 19 Zn
0.48556321 0.58720930 0.36785732 2 20 Zn
0.15181874 0.07916245 0.36747473 2 21 Zn
-0.06248912 0.49480095 0.34821021 2 22 Zn
0.81797880 0.07937931 0.36765907 2 23 Zn
0.80730437 0.59718374 0.38913996 2 24 Zn
0.64628510 0.33534303 0.32442279 1 25 O
0.65286897 0.83040705 0.32281556 1 26 O
0.97877541 0.34279813 0.32409604 1 27 O
0.98465356 0.83742348 0.32322618 1 28 O
0.31793993 0.33673810 0.32357727 1 29 O
0.31500984 0.82988166 0.32299473 1 30 O
0.48392444 0.08363008 0.32200337 1 31 O
0.48385410 0.58701673 0.32404917 1 32 O
0.14977232 0.08842746 0.32339351 1 33 O
0.14429438 0.58209475 0.32740181 1 34 O
0.81814036 0.08772131 0.32370139 1 35 O
0.82487490 0.57954559 0.31973205 1 36 O
0.80575170 0.40782962 0.30707829 2 37 Zn
0.81699121 0.92136485 0.30960683 2 38 Zn
0.15113582 0.41286204 0.30939328 2 39 Zn
0.15226750 0.92153336 0.30963963 2 40 Zn
0.48334918 0.42075318 0.30972174 2 41 Zn
0.48361013 0.91336580 0.30968093 2 42 Zn
0.65072141 0.16996230 0.30927345 2 43 Zn
0.65220946 0.66335987 0.30925005 2 44 Zn
0.31768150 0.17051034 0.30916488 2 45 Zn
0.31646739 0.66392245 0.30921873 2 46 Zn
0.98380935 0.17210953 0.30963132 2 47 Zn
0.98508267 0.67721459 0.30757696 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16095060 0.58630336 0.36720913 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 110
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2526 D
Electric field for dipole correction = 0.000000 -0.000000 0.002005 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8702 -117982.8734 -117982.9579 0.0333 -5.0911
Dipole moment in unit cell = -0.0000 0.0000 -10.5007 D
Electric field for dipole correction = 0.000000 -0.000000 0.002902 Ry/Bohr/e
siesta: 2 -117984.2333 -117982.7376 -117982.8245 1.4420 -4.2493
Dipole moment in unit cell = -0.0000 0.0000 -7.3528 D
Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e
siesta: 3 -117982.8684 -117982.8719 -117982.9296 0.0157 -5.0800
Dipole moment in unit cell = -0.0000 0.0000 -7.3950 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 4 -117982.8686 -117982.8712 -117982.9556 0.0152 -5.0743
Dipole moment in unit cell = -0.0000 0.0000 -7.3503 D
Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e
siesta: 5 -117982.8676 -117982.8715 -117982.9551 0.0148 -5.0788
Dipole moment in unit cell = -0.0000 0.0000 -7.3153 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 6 -117982.8671 -117982.8715 -117982.9559 0.0139 -5.0815
Dipole moment in unit cell = -0.0000 0.0000 -7.2999 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 7 -117982.8669 -117982.8695 -117982.9547 0.0084 -5.0805
Dipole moment in unit cell = -0.0000 0.0000 -7.2884 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 8 -117982.8670 -117982.8687 -117982.9538 0.0063 -5.0814
Dipole moment in unit cell = -0.0000 0.0000 -7.3067 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 9 -117982.8674 -117982.8675 -117982.9527 0.0043 -5.0787
Dipole moment in unit cell = -0.0000 0.0000 -7.3004 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 10 -117982.8673 -117982.8675 -117982.9520 0.0052 -5.0798
Dipole moment in unit cell = -0.0000 0.0000 -7.3120 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 11 -117982.8674 -117982.8665 -117982.9511 0.0039 -5.0785
Dipole moment in unit cell = -0.0000 0.0000 -7.3085 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 12 -117982.8672 -117982.8664 -117982.9507 0.0020 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3106 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 13 -117982.8672 -117982.8664 -117982.9507 0.0028 -5.0787
Dipole moment in unit cell = -0.0000 0.0000 -7.3115 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 14 -117982.8668 -117982.8664 -117982.9508 0.0011 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3125 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 15 -117982.8668 -117982.8664 -117982.9511 0.0007 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3131 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 16 -117982.8668 -117982.8664 -117982.9511 0.0008 -5.0790
Dipole moment in unit cell = -0.0000 0.0000 -7.3132 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 17 -117982.8668 -117982.8664 -117982.9511 0.0007 -5.0794
Dipole moment in unit cell = -0.0000 0.0000 -7.3129 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 18 -117982.8667 -117982.8665 -117982.9511 0.0003 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.3132 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8665
siesta: Atomic forces (eV/Ang):
1 -0.029504 -0.034964 -0.007333
2 0.022854 0.065258 -0.003995
3 0.021154 0.017387 0.000064
4 0.054115 0.042859 -0.005265
5 -0.004604 -0.050084 -0.029985
6 -0.110749 0.056862 -0.012408
7 -0.046530 -0.047605 0.034098
8 0.029077 0.010164 -0.046307
9 0.037397 0.009042 0.020450
10 -0.013669 0.023006 -0.013635
11 0.026816 -0.074871 0.010780
12 0.098275 0.064318 0.007888
13 -0.037331 0.006305 0.021322
14 -0.008411 0.001847 -0.011481
15 -0.036414 -0.044759 0.037806
16 -0.021759 0.001702 -0.045396
17 0.007901 0.044093 0.016545
18 -0.016979 0.000256 -0.016339
19 0.027121 -0.009951 0.031483
20 0.001338 0.040870 0.011164
21 -0.069285 -0.051884 0.024065
22 -0.104926 -0.129000 0.005204
23 0.021142 0.004476 0.039361
24 0.045078 -0.012863 -0.020882
25 0.010333 -0.020922 -0.009848
26 0.001143 0.004402 0.033984
27 0.000194 0.044348 0.004262
28 0.004422 -0.030883 -0.054623
29 -0.012185 0.012088 0.021600
30 0.005608 -0.001331 -0.001293
31 0.005403 -0.007135 -0.002162
32 0.035924 -0.013450 0.018666
33 0.007143 0.002319 0.016387
34 0.019123 0.054942 0.020089
35 0.015953 0.015834 -0.040105
36 0.017515 0.018800 -0.016232
37 0.016637 -0.043274 -0.003183
38 -0.020905 -0.011639 -0.000002
39 0.018145 0.004251 -0.026150
40 -0.009497 -0.007086 0.012896
41 0.016630 -0.018588 -0.027834
42 0.023878 0.004504 0.013328
43 -0.016196 -0.018250 0.018391
44 -0.004327 -0.005754 -0.042237
45 0.009248 0.014775 0.015932
46 -0.011415 -0.024912 0.000647
47 0.003930 0.013581 0.019085
48 0.013752 -0.023101 0.004856
49 -0.036280 -0.066447 -0.745347
50 0.027517 0.018839 0.302741
51 -0.002718 0.132743 0.435988
52 -0.018520 0.005282 0.301616
53 0.033496 0.066418 0.402272
54 -0.008640 -0.041236 0.263547
55 0.058234 0.126174 0.560079
56 0.013043 -0.068956 0.534803
57 -0.019129 0.150484 0.618360
58 0.171158 0.026987 0.128554
59 -0.040009 0.095277 0.480870
60 -0.141703 -0.144512 0.730487
61 -0.020800 0.028299 0.089571
62 -0.099693 0.084254 0.120604
63 -0.011793 0.010854 0.157846
64 0.061509 0.061502 0.025597
65 0.038054 0.035136 0.103549
66 0.054193 0.023974 -0.077636
67 0.052658 -0.113816 -0.082316
68 0.023753 0.050880 -0.015152
69 0.029715 -0.120714 -0.121833
70 0.005609 0.110053 -0.108863
71 -0.104390 -0.123166 -0.215697
72 -0.027595 -0.016666 -0.001463
73 0.007957 0.007531 -0.050290
74 0.024977 -0.002229 0.005307
75 0.003477 0.007463 -0.056532
76 -0.006482 0.009657 -0.028580
77 -0.006691 0.005013 -0.054408
78 -0.010868 0.002836 -0.007547
79 -0.007943 0.020807 0.011676
80 -0.007506 -0.017779 0.008211
81 0.000737 0.024463 0.028574
82 -0.000263 -0.016374 0.016985
83 0.004876 0.016972 0.009762
84 0.008573 -0.007414 -0.005195
85 0.000096 0.021454 0.097622
86 0.002083 0.044365 0.069450
87 0.002875 0.030466 0.110361
88 0.006020 0.039863 0.087798
89 -0.005176 0.024464 0.108261
90 -0.010752 0.046241 0.105472
91 0.007900 -0.021752 -0.109632
92 0.003113 -0.010048 -0.104041
93 -0.007076 -0.024486 -0.116323
94 -0.008001 -0.013830 -0.103118
95 -0.001511 -0.020083 -0.106923
96 0.004492 -0.005889 -0.094830
97 -0.001137 0.024513 0.151828
98 -0.001286 0.019345 0.157078
99 -0.000190 0.026722 0.156123
100 0.000075 0.020131 0.160115
101 0.001898 0.024015 0.151894
102 0.002793 0.017944 0.157792
103 0.003387 -0.015835 0.019014
104 0.003989 -0.019074 0.012912
105 -0.001122 -0.016436 0.013246
106 -0.001779 -0.019423 0.009565
107 -0.002131 -0.014831 0.017495
108 -0.001128 -0.018324 0.016313
109 0.000208 -0.171692 -0.166915
110 -0.000066 -0.168954 -0.170372
111 0.001570 -0.170174 -0.168141
112 0.001227 -0.167770 -0.171580
113 -0.002772 -0.170254 -0.168829
114 -0.001923 -0.168094 -0.172281
115 0.000030 0.067480 -0.204644
116 -0.001561 0.072120 -0.203829
117 -0.002044 0.066670 -0.201575
118 -0.001603 0.070507 -0.202945
119 0.001802 0.064843 -0.203674
120 0.001353 0.071324 -0.202409
121 -0.000196 0.067795 -0.342474
122 -0.000161 0.066050 -0.339252
123 0.000616 0.068907 -0.336411
124 0.000614 0.066800 -0.335759
125 -0.000488 0.067095 -0.349901
126 -0.000265 0.064845 -0.350392
127 -0.000061 -0.029988 -0.205416
128 0.000077 -0.030641 -0.207629
129 0.000127 -0.030751 -0.210323
130 -0.000022 -0.031024 -0.209871
131 -0.000065 -0.028844 -0.197063
132 -0.000130 -0.028895 -0.196063
133 -0.165490 -0.101209 -0.106154
----------------------------------------
Tot -0.080714 -0.065765 -0.866637
----------------------------------------
Max 0.745347
Res 0.116780 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.165490 constrained
Stress-tensor-Voigt (kbar): -18.22 -17.24 -8.52 -0.12 -0.54 -0.08
(Free)E + p*V (eV/cell) -117934.4444
Target enthalpy (eV/cell) -117982.9511
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.649 1.880 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.757 1.849 -0.029 1.650 1.913 1.631 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.806 -0.020 1.715 1.808 1.722 -0.095 -0.099 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.734 1.851 -0.027 1.655 1.891 1.624 -0.076 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.763 1.845 -0.029 1.655 1.878 1.672 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.787 1.874 -0.047 1.702 1.805 1.728 -0.096 -0.110 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.749 1.853 -0.029 1.664 1.894 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.766 1.790 -0.012 1.715 1.836 1.689 -0.088 -0.100 -0.088
0.003 0.004 0.003 0.005 0.009
10 6.745 1.846 -0.025 1.677 1.882 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.027 1.656 1.899 1.621 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.791 1.797 -0.014 1.685 1.843 1.721 -0.079 -0.100 -0.087
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.756 1.749 1.753 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.744 1.753 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.800 1.872 -0.048 1.718 1.810 1.731 -0.104 -0.117 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.810 1.859 -0.042 1.750 1.757 1.761 -0.098 -0.108 -0.104
0.006 0.008 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.740 1.757 1.749 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.753 1.764 1.739 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.793 1.860 -0.041 1.748 1.755 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.768 1.824 -0.025 1.769 1.705 1.759 -0.101 -0.084 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.746 1.753 1.744 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.815 1.860 -0.046 1.738 1.824 1.730 -0.106 -0.115 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.839 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.769 1.756 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.162 0.416 0.225 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.010 0.234 0.180 0.205
16 11.131 0.322 0.245 1.955 1.979 1.966 1.975 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.225 0.228 0.223
18 11.114 0.306 0.256 1.952 1.978 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.136 0.330 0.243 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.230
20 11.130 0.316 0.247 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.134 0.098 0.399 1.975 1.977 1.981 1.975 1.977 0.006
0.007 0.004 0.005 0.006 0.250 0.240 0.232
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.009 0.011 0.231 0.234 0.225
24 11.152 0.426 0.215 1.970 1.986 1.970 1.981 1.967 0.009
0.004 0.002 0.006 0.011 0.213 0.169 0.223
37 11.189 0.281 0.288 1.977 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.242 0.243
38 11.180 0.363 0.222 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
39 11.185 0.349 0.237 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.224 0.242
40 11.182 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.178 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.375 0.217 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
44 11.187 0.375 0.214 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.374 0.217 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.187 0.379 0.216 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.220 0.227
47 11.201 0.386 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.238
48 11.174 0.337 0.242 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.238 0.226 0.222
61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.136 0.476 0.034 0.172 0.280 0.153 0.123 0.062 0.142
0.153 0.127 0.111 0.143 0.160
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1596 MB
siesta: ==============================
Begin CG move = 110
==============================
outcoor: Atomic coordinates (fractional):
0.48588979 0.42063215 0.37787863 1 1 O
0.48224019 0.91947751 0.37397965 1 2 O
0.98545056 0.15454890 0.38204480 1 3 O
0.99295429 0.64835558 0.37502688 1 4 O
0.65297744 0.16961316 0.37603881 1 5 O
0.64270155 0.67592472 0.38223813 1 6 O
0.82816201 0.42489104 0.38038145 1 7 O
0.82020248 0.91098430 0.37653775 1 8 O
0.14441062 0.43184678 0.37576478 1 9 O
0.15013571 0.91162399 0.37613241 1 10 O
0.31501141 0.17123642 0.37584578 1 11 O
0.30761385 0.66129493 0.37702083 1 12 O
0.65273229 0.33803961 0.36787865 2 13 Zn
0.65069933 0.83620910 0.36583079 2 14 Zn
0.99440265 0.31993182 0.38413689 2 15 Zn
0.98495841 0.82783523 0.36594542 2 16 Zn
0.31829945 0.33857530 0.36721438 2 17 Zn
0.31787457 0.82992139 0.36693101 2 18 Zn
0.48381177 0.08827987 0.36563275 2 19 Zn
0.48555847 0.58722980 0.36785912 2 20 Zn
0.15173261 0.07916171 0.36747100 2 21 Zn
-0.06233721 0.49472737 0.34818924 2 22 Zn
0.81795347 0.07939765 0.36765872 2 23 Zn
0.80735310 0.59717824 0.38913140 2 24 Zn
0.64630119 0.33532914 0.32443354 1 25 O
0.65287993 0.83043182 0.32281649 1 26 O
0.97881571 0.34281048 0.32408897 1 27 O
0.98465120 0.83740766 0.32324071 1 28 O
0.31792373 0.33675363 0.32358067 1 29 O
0.31499696 0.82988509 0.32299772 1 30 O
0.48393040 0.08363244 0.32200168 1 31 O
0.48372788 0.58707123 0.32403709 1 32 O
0.14977192 0.08844923 0.32339071 1 33 O
0.14423380 0.58208176 0.32741949 1 34 O
0.81815249 0.08775242 0.32370411 1 35 O
0.82480380 0.57952704 0.31974758 1 36 O
0.80570837 0.40785567 0.30707747 2 37 Zn
0.81702309 0.92135154 0.30961219 2 38 Zn
0.15115140 0.41285678 0.30938197 2 39 Zn
0.15223034 0.92152368 0.30964578 2 40 Zn
0.48335468 0.42076724 0.30972601 2 41 Zn
0.48360079 0.91336483 0.30967882 2 42 Zn
0.65071852 0.16994474 0.30928031 2 43 Zn
0.65215436 0.66337429 0.30925150 2 44 Zn
0.31769538 0.17054473 0.30916516 2 45 Zn
0.31623739 0.66392328 0.30921741 2 46 Zn
0.98380743 0.17212312 0.30963191 2 47 Zn
0.98502387 0.67721337 0.30758393 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16087797 0.58623267 0.36722247 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 111
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3165 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8672 -117982.8655 -117982.9502 0.0052 -5.0776
Dipole moment in unit cell = -0.0000 0.0000 -6.9805 D
Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e
siesta: 2 -117982.8978 -117982.8693 -117982.9537 0.0747 -5.1084
Dipole moment in unit cell = -0.0000 0.0000 -7.3075 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 3 -117982.8670 -117982.8657 -117982.9578 0.0014 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3065 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 4 -117982.8670 -117982.8658 -117982.9504 0.0014 -5.0790
Dipole moment in unit cell = -0.0000 0.0000 -7.3122 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 5 -117982.8670 -117982.8658 -117982.9505 0.0010 -5.0787
Dipole moment in unit cell = -0.0000 0.0000 -7.3126 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 6 -117982.8669 -117982.8662 -117982.9507 0.0010 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3104 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 7 -117982.8669 -117982.8663 -117982.9509 0.0008 -5.0791
Dipole moment in unit cell = -0.0000 0.0000 -7.3137 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 8 -117982.8669 -117982.8665 -117982.9511 0.0005 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3110 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 9 -117982.8669 -117982.8667 -117982.9514 0.0005 -5.0792
Dipole moment in unit cell = -0.0000 0.0000 -7.3114 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8668
siesta: Atomic forces (eV/Ang):
1 -0.023395 -0.032600 -0.004781
2 0.022103 0.059710 -0.002374
3 0.015946 0.017304 0.003121
4 0.040651 0.041894 -0.000762
5 0.004781 -0.046006 -0.028650
6 -0.100010 0.054342 -0.009510
7 -0.047525 -0.050790 0.033125
8 0.028696 0.012038 -0.045688
9 0.029768 -0.000140 0.020672
10 -0.017285 0.020129 -0.012476
11 0.022967 -0.067372 0.009095
12 0.063674 0.044726 -0.000733
13 -0.035000 -0.000062 0.020472
14 -0.007147 -0.000451 -0.007510
15 -0.037820 -0.043489 0.036350
16 -0.021285 0.002025 -0.060448
17 -0.001921 0.034144 0.002217
18 -0.015930 0.002402 -0.016714
19 0.023873 -0.005991 0.031011
20 0.000173 0.037345 0.006550
21 -0.054929 -0.048766 0.023764
22 -0.100445 -0.119666 0.006352
23 0.022729 0.002398 0.039466
24 0.035773 -0.006241 -0.025686
25 0.008870 -0.018460 -0.012702
26 -0.000006 0.002550 0.031989
27 -0.002603 0.044837 0.004770
28 0.004519 -0.031638 -0.049630
29 -0.010204 0.012603 0.021824
30 0.005210 -0.001259 -0.002495
31 0.002938 -0.007741 -0.003037
32 0.039524 -0.015823 0.019650
33 0.007684 0.000434 0.015967
34 0.016682 0.051709 0.017032
35 0.015882 0.011794 -0.040154
36 0.020179 0.021997 -0.018167
37 0.027533 -0.037078 -0.008583
38 -0.022231 -0.007510 -0.002405
39 0.019066 0.006882 -0.021238
40 -0.005467 -0.006566 0.013276
41 0.017652 -0.018676 -0.026308
42 0.023185 0.003499 0.014314
43 -0.011939 -0.010790 0.014309
44 0.007036 -0.002010 -0.046574
45 0.007439 0.005544 0.014291
46 0.010786 -0.025987 0.002619
47 0.004599 0.010927 0.017700
48 0.016236 -0.025285 0.000468
49 -0.035700 -0.066347 -0.745006
50 0.027681 0.018666 0.304108
51 -0.002700 0.133228 0.434196
52 -0.018689 0.005205 0.302890
53 0.033362 0.066431 0.403320
54 -0.008764 -0.041384 0.263331
55 0.058288 0.126284 0.560843
56 0.013024 -0.068924 0.535220
57 -0.019019 0.151120 0.618339
58 0.171115 0.026543 0.131829
59 -0.040105 0.095627 0.480965
60 -0.143383 -0.144794 0.730376
61 -0.021022 0.028399 0.090013
62 -0.100272 0.084547 0.120465
63 -0.011451 0.011113 0.157968
64 0.061454 0.061412 0.026258
65 0.037964 0.034940 0.103931
66 0.054346 0.024727 -0.078667
67 0.053835 -0.114264 -0.082823
68 0.023457 0.051093 -0.015004
69 0.029015 -0.121492 -0.122318
70 0.005702 0.110648 -0.108530
71 -0.104957 -0.123878 -0.215515
72 -0.027325 -0.016542 -0.001328
73 0.008014 0.007476 -0.050447
74 0.025093 -0.002240 0.005538
75 0.003411 0.007469 -0.056617
76 -0.006563 0.009670 -0.028541
77 -0.006688 0.004979 -0.054494
78 -0.011086 0.002709 -0.007229
79 -0.008044 0.020877 0.011841
80 -0.007542 -0.017825 0.008183
81 0.000837 0.024671 0.028866
82 -0.000250 -0.016565 0.017124
83 0.004919 0.017058 0.009741
84 0.008654 -0.007416 -0.005257
85 0.000054 0.021332 0.097662
86 0.002053 0.044441 0.069309
87 0.002900 0.030369 0.110363
88 0.006113 0.039931 0.087787
89 -0.005160 0.024428 0.108353
90 -0.010771 0.046296 0.105502
91 0.007927 -0.021753 -0.109799
92 0.003132 -0.010038 -0.104028
93 -0.007174 -0.024487 -0.116405
94 -0.008032 -0.013783 -0.103096
95 -0.001437 -0.020072 -0.106926
96 0.004500 -0.005878 -0.094825
97 -0.001142 0.024529 0.151810
98 -0.001316 0.019344 0.157072
99 -0.000181 0.026740 0.156121
100 0.000087 0.020127 0.160117
101 0.001886 0.024018 0.151843
102 0.002799 0.017939 0.157769
103 0.003415 -0.015845 0.018987
104 0.003989 -0.019076 0.012876
105 -0.001144 -0.016430 0.013234
106 -0.001783 -0.019418 0.009517
107 -0.002144 -0.014857 0.017489
108 -0.001136 -0.018305 0.016276
109 0.000217 -0.171690 -0.166873
110 -0.000064 -0.168945 -0.170339
111 0.001571 -0.170172 -0.168105
112 0.001229 -0.167754 -0.171547
113 -0.002784 -0.170251 -0.168781
114 -0.001928 -0.168083 -0.172238
115 0.000021 0.067469 -0.204628
116 -0.001569 0.072125 -0.203793
117 -0.002046 0.066650 -0.201534
118 -0.001604 0.070511 -0.202910
119 0.001813 0.064828 -0.203652
120 0.001358 0.071330 -0.202377
121 -0.000198 0.067796 -0.342487
122 -0.000162 0.066039 -0.339261
123 0.000624 0.068913 -0.336429
124 0.000620 0.066791 -0.335763
125 -0.000491 0.067088 -0.349914
126 -0.000252 0.064842 -0.350390
127 -0.000061 -0.029985 -0.205404
128 0.000077 -0.030642 -0.207616
129 0.000127 -0.030747 -0.210311
130 -0.000021 -0.031025 -0.209860
131 -0.000065 -0.028839 -0.197050
132 -0.000131 -0.028895 -0.196052
133 -0.115560 -0.070086 -0.094561
----------------------------------------
Tot -0.024217 -0.059123 -0.897517
----------------------------------------
Max 0.745006
Res 0.116349 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.119666 constrained
Stress-tensor-Voigt (kbar): -18.22 -17.24 -8.51 -0.12 -0.53 -0.07
(Free)E + p*V (eV/cell) -117934.4491
Target enthalpy (eV/cell) -117982.9515
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.757 1.849 -0.029 1.650 1.913 1.631 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.806 -0.020 1.715 1.808 1.722 -0.095 -0.099 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.734 1.851 -0.027 1.655 1.891 1.624 -0.076 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.763 1.845 -0.029 1.655 1.878 1.672 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.787 1.874 -0.047 1.702 1.805 1.728 -0.096 -0.110 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.749 1.853 -0.029 1.664 1.894 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.766 1.790 -0.012 1.715 1.835 1.689 -0.088 -0.100 -0.088
0.003 0.004 0.003 0.005 0.009
10 6.745 1.846 -0.025 1.677 1.882 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.027 1.656 1.899 1.621 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.791 1.797 -0.014 1.684 1.843 1.720 -0.079 -0.100 -0.087
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.756 1.749 1.753 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.744 1.753 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.800 1.872 -0.048 1.718 1.810 1.731 -0.104 -0.117 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.810 1.859 -0.042 1.750 1.758 1.761 -0.098 -0.108 -0.104
0.006 0.008 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.740 1.757 1.749 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.753 1.764 1.739 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.793 1.860 -0.041 1.748 1.755 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.768 1.824 -0.025 1.769 1.705 1.759 -0.101 -0.084 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.746 1.753 1.744 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.815 1.860 -0.046 1.738 1.824 1.730 -0.106 -0.115 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.839 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.752 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.814 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.769 1.756 1.771 -0.105 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.758 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.162 0.416 0.225 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.003 0.003 0.009 0.234 0.180 0.205
16 11.131 0.322 0.245 1.955 1.979 1.966 1.975 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.114 0.306 0.256 1.952 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.136 0.330 0.243 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.230
20 11.131 0.316 0.247 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.134 0.098 0.399 1.975 1.977 1.981 1.975 1.977 0.006
0.007 0.004 0.005 0.006 0.250 0.240 0.232
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.152 0.426 0.215 1.970 1.986 1.970 1.981 1.967 0.009
0.004 0.002 0.006 0.011 0.213 0.169 0.223
37 11.189 0.281 0.288 1.977 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.242 0.243
38 11.180 0.363 0.222 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
39 11.185 0.349 0.237 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.224 0.242
40 11.182 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
41 11.187 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.178 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.375 0.217 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
44 11.187 0.375 0.214 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.374 0.217 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.187 0.379 0.216 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.220 0.227
47 11.201 0.386 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.238
48 11.174 0.337 0.242 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.008 0.006 0.005 0.238 0.226 0.222
61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.158 0.320 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.331 0.237 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.170 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.228
70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.137 0.476 0.034 0.172 0.280 0.153 0.123 0.062 0.142
0.153 0.128 0.111 0.143 0.160
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 40. Mean atomic displacement = 0.0066
* Maximum dynamic memory allocated = 1598 MB
siesta: ==============================
Begin CG move = 111
==============================
outcoor: Atomic coordinates (fractional):
0.48589811 0.42039032 0.37791150 1 1 O
0.48240088 0.91968998 0.37400336 1 2 O
0.98557204 0.15448904 0.38212205 1 3 O
0.99289044 0.64847389 0.37497734 1 4 O
0.65352244 0.16940784 0.37604092 1 5 O
0.64211259 0.67622150 0.38225507 1 6 O
0.82755659 0.42437747 0.38047429 1 7 O
0.82054262 0.91101323 0.37647886 1 8 O
0.14410917 0.43185341 0.37566692 1 9 O
0.14969664 0.91159595 0.37610583 1 10 O
0.31523407 0.17111166 0.37583787 1 11 O
0.30772615 0.66141736 0.37690930 1 12 O
0.65251185 0.33793325 0.36787402 2 13 Zn
0.65073887 0.83615396 0.36585940 2 14 Zn
0.99401197 0.31958980 0.38416114 2 15 Zn
0.98472406 0.82780946 0.36562475 2 16 Zn
0.31813281 0.33881070 0.36717148 2 17 Zn
0.31769794 0.83001447 0.36689856 2 18 Zn
0.48409605 0.08831020 0.36569256 2 19 Zn
0.48558315 0.58735484 0.36785947 2 20 Zn
0.15177422 0.07886953 0.36752307 2 21 Zn
-0.06379271 0.49436571 0.34830204 2 22 Zn
0.81823808 0.07932141 0.36771628 2 23 Zn
0.80736249 0.59716761 0.38913744 2 24 Zn
0.64628367 0.33528591 0.32436236 1 25 O
0.65282563 0.83032468 0.32285708 1 26 O
0.97859797 0.34302131 0.32413074 1 27 O
0.98469450 0.83729408 0.32309859 1 28 O
0.31793247 0.33675323 0.32359467 1 29 O
0.31509723 0.82986048 0.32297939 1 30 O
0.48392146 0.08357378 0.32200575 1 31 O
0.48462952 0.58670549 0.32412465 1 32 O
0.14982774 0.08834414 0.32342714 1 33 O
0.14465050 0.58245973 0.32735606 1 34 O
0.81820369 0.08766998 0.32363384 1 35 O
0.82529710 0.57975229 0.31964499 1 36 O
0.80611573 0.40750184 0.30706942 2 37 Zn
0.81670957 0.92137183 0.30958223 2 38 Zn
0.15120784 0.41292456 0.30940795 2 39 Zn
0.15237600 0.92153176 0.30963413 2 40 Zn
0.48345112 0.42058436 0.30966768 2 41 Zn
0.48380941 0.91339085 0.30970948 2 42 Zn
0.65064921 0.16996621 0.30926657 2 43 Zn
0.65247636 0.66329073 0.30917843 2 44 Zn
0.31767877 0.17040816 0.30918397 2 45 Zn
0.31745146 0.66376152 0.30922766 2 46 Zn
0.98384915 0.17212213 0.30965402 2 47 Zn
0.98542867 0.67706602 0.30755007 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16042805 0.58615740 0.36702270 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 112
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3366 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8738 -117982.8909 -117982.9756 0.0314 -5.0771
Dipole moment in unit cell = -0.0000 0.0000 -6.8514 D
Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e
siesta: 2 -117982.9928 -117982.8712 -117982.9554 0.3679 -5.0947
Dipole moment in unit cell = -0.0000 0.0000 -7.3163 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 3 -117982.8728 -117982.8900 -117982.9871 0.0296 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.3164 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 4 -117982.8728 -117982.8899 -117982.9748 0.0292 -5.0797
Dipole moment in unit cell = -0.0000 0.0000 -7.3246 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 5 -117982.8735 -117982.8813 -117982.9663 0.0154 -5.0803
Dipole moment in unit cell = -0.0000 0.0000 -7.3174 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 6 -117982.8735 -117982.8762 -117982.9600 0.0074 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.3129 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 7 -117982.8731 -117982.8759 -117982.9599 0.0069 -5.0818
Dipole moment in unit cell = -0.0000 0.0000 -7.3162 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 8 -117982.8724 -117982.8735 -117982.9578 0.0046 -5.0792
Dipole moment in unit cell = -0.0000 0.0000 -7.3090 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 9 -117982.8722 -117982.8731 -117982.9579 0.0038 -5.0794
Dipole moment in unit cell = -0.0000 0.0000 -7.3072 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 10 -117982.8722 -117982.8730 -117982.9580 0.0016 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.3148 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 11 -117982.8723 -117982.8724 -117982.9574 0.0019 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -7.3151 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 12 -117982.8724 -117982.8724 -117982.9571 0.0022 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -7.3145 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 13 -117982.8725 -117982.8721 -117982.9568 0.0005 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3146 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 14 -117982.8725 -117982.8721 -117982.9567 0.0003 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3145 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8721
siesta: Atomic forces (eV/Ang):
1 -0.038834 0.020150 -0.011215
2 -0.015865 0.015126 -0.007487
3 0.025448 -0.027735 -0.008631
4 0.002381 0.025669 -0.013425
5 -0.032263 -0.011313 -0.027711
6 0.032615 -0.010979 0.033498
7 -0.019825 -0.003050 0.044928
8 -0.004289 -0.009193 -0.042706
9 -0.006026 -0.021573 0.035303
10 0.002304 -0.028705 -0.013611
11 0.000498 -0.028914 -0.000721
12 -0.055148 -0.025972 -0.032114
13 -0.032292 -0.020642 0.007332
14 -0.001458 0.037576 -0.018557
15 0.034860 0.085806 0.025379
16 0.020906 -0.003916 0.072333
17 0.010700 -0.039860 0.030543
18 0.023155 0.017145 -0.008620
19 0.011578 0.007523 -0.001711
20 -0.019396 -0.033318 0.018237
21 -0.040036 0.051872 0.009871
22 -0.182837 -0.054284 0.003115
23 0.011733 0.006138 -0.003058
24 -0.047778 0.044215 -0.027012
25 0.025849 -0.016768 0.018420
26 0.011609 -0.006400 0.024312
27 0.040935 0.018439 0.002800
28 -0.008657 -0.000867 -0.067539
29 -0.008016 0.008542 0.006847
30 0.013545 -0.004958 -0.005520
31 0.010606 0.000817 0.004662
32 0.005808 -0.006251 -0.015732
33 -0.005118 0.015097 0.012321
34 0.029879 0.038626 -0.017319
35 0.012118 0.025003 -0.013331
36 -0.002452 -0.037532 0.014668
37 -0.042859 -0.059488 -0.024756
38 0.014632 -0.014118 0.006135
39 -0.001740 0.012696 -0.023461
40 -0.008877 -0.008381 0.007341
41 0.000225 0.017201 -0.001520
42 0.000558 0.000234 -0.000343
43 -0.001474 -0.028088 0.021809
44 -0.015656 0.005470 -0.005271
45 0.008346 0.033644 0.015197
46 -0.115238 -0.007782 0.001639
47 0.010263 0.009819 0.011002
48 0.006454 -0.036002 0.002511
49 -0.038228 -0.066138 -0.750521
50 0.022984 0.016499 0.292317
51 -0.003212 0.131253 0.444724
52 -0.016542 0.007214 0.297046
53 0.031746 0.068298 0.389881
54 -0.005816 -0.043138 0.270102
55 0.056467 0.127279 0.554291
56 0.011217 -0.069006 0.525278
57 -0.016999 0.154371 0.624129
58 0.172109 0.025406 0.106591
59 -0.039994 0.096797 0.486005
60 -0.130727 -0.148629 0.734847
61 -0.020671 0.029067 0.091656
62 -0.092853 0.083061 0.120813
63 -0.011695 0.009875 0.158307
64 0.058348 0.062440 0.017712
65 0.037847 0.034529 0.103653
66 0.052466 0.025823 -0.076374
67 0.049217 -0.116992 -0.084420
68 0.023499 0.052668 -0.012707
69 0.030933 -0.121993 -0.125663
70 0.006596 0.108738 -0.105618
71 -0.100948 -0.126153 -0.217345
72 -0.028799 -0.011218 -0.005678
73 0.007875 0.007544 -0.050525
74 0.023845 -0.002319 0.006080
75 0.003422 0.007549 -0.057148
76 -0.005694 0.009280 -0.026894
77 -0.006601 0.005281 -0.055003
78 -0.010002 0.002516 -0.007659
79 -0.007480 0.021277 0.012555
80 -0.007216 -0.018249 0.007959
81 0.000873 0.024689 0.028319
82 -0.000536 -0.016211 0.016249
83 0.004333 0.017600 0.010545
84 0.008406 -0.008387 -0.004734
85 0.000182 0.021280 0.097860
86 0.002362 0.044757 0.070054
87 0.002811 0.029951 0.110476
88 0.005441 0.040302 0.087631
89 -0.005193 0.023990 0.108478
90 -0.010472 0.046601 0.104333
91 0.007583 -0.021669 -0.109741
92 0.002971 -0.009990 -0.103707
93 -0.006726 -0.024636 -0.116452
94 -0.007623 -0.013770 -0.102971
95 -0.001538 -0.020330 -0.107660
96 0.004276 -0.005634 -0.094670
97 -0.001107 0.024616 0.151809
98 -0.001143 0.019240 0.157183
99 -0.000228 0.026774 0.156021
100 0.000021 0.020054 0.160139
101 0.001881 0.024090 0.151949
102 0.002690 0.017888 0.157952
103 0.003317 -0.015807 0.019093
104 0.003910 -0.019074 0.012895
105 -0.001128 -0.016398 0.013416
106 -0.001726 -0.019481 0.009579
107 -0.002101 -0.014836 0.017493
108 -0.001088 -0.018321 0.016192
109 0.000174 -0.171703 -0.166833
110 -0.000087 -0.168887 -0.170438
111 0.001536 -0.170191 -0.168018
112 0.001208 -0.167739 -0.171504
113 -0.002709 -0.170253 -0.168728
114 -0.001877 -0.168047 -0.172255
115 0.000052 0.067388 -0.204572
116 -0.001537 0.072158 -0.203724
117 -0.002013 0.066584 -0.201582
118 -0.001592 0.070548 -0.202939
119 0.001747 0.064755 -0.203665
120 0.001309 0.071371 -0.202357
121 -0.000177 0.067835 -0.342399
122 -0.000160 0.066031 -0.339163
123 0.000598 0.068937 -0.336342
124 0.000601 0.066782 -0.335680
125 -0.000488 0.067117 -0.349844
126 -0.000257 0.064828 -0.350317
127 -0.000059 -0.029992 -0.205481
128 0.000079 -0.030653 -0.207690
129 0.000127 -0.030755 -0.210391
130 -0.000018 -0.031037 -0.209930
131 -0.000065 -0.028849 -0.197132
132 -0.000132 -0.028910 -0.196121
133 0.012222 -0.005185 -0.033948
----------------------------------------
Tot -0.275104 0.083071 -0.826105
----------------------------------------
Max 0.750521
Res 0.116052 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.182837 constrained
Stress-tensor-Voigt (kbar): -18.17 -17.25 -8.61 -0.07 -0.54 -0.06
(Free)E + p*V (eV/cell) -117934.3945
Target enthalpy (eV/cell) -117982.9567
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.849 -0.027 1.631 1.893 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.650 1.913 1.632 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.806 -0.020 1.715 1.807 1.722 -0.095 -0.098 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.735 1.851 -0.027 1.655 1.893 1.623 -0.076 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.655 1.879 1.671 -0.082 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.787 1.875 -0.047 1.702 1.804 1.728 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.749 1.853 -0.029 1.665 1.894 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.766 1.791 -0.012 1.716 1.835 1.688 -0.088 -0.100 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.677 1.882 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.655 1.898 1.620 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.788 1.796 -0.014 1.682 1.845 1.717 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.756 1.750 1.752 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.744 1.753 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.800 1.872 -0.048 1.719 1.810 1.731 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.812 1.859 -0.042 1.752 1.758 1.762 -0.098 -0.109 -0.104
0.006 0.008 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.740 1.757 1.749 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.793 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.753 1.763 1.740 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.769 1.823 -0.025 1.769 1.707 1.759 -0.101 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.753 1.744 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.815 1.860 -0.046 1.738 1.822 1.731 -0.106 -0.115 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.756 1.771 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.161 0.415 0.226 1.967 1.982 1.968 1.989 1.963 0.011
0.006 0.003 0.003 0.009 0.234 0.180 0.205
16 11.130 0.320 0.246 1.956 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.308 0.255 1.952 1.978 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.010 0.220 0.229 0.227
19 11.136 0.330 0.243 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.230
20 11.130 0.315 0.247 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.136 0.098 0.400 1.975 1.977 1.981 1.975 1.977 0.006
0.007 0.004 0.005 0.006 0.251 0.241 0.232
23 11.139 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.154 0.428 0.214 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.168 0.223
37 11.189 0.280 0.288 1.977 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.180 0.362 0.222 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
39 11.185 0.350 0.236 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.224 0.242
40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
41 11.186 0.355 0.228 1.976 1.977 1.974 1.978 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.374 0.218 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.223 0.236
44 11.187 0.374 0.214 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.374 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.188 0.380 0.216 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.220 0.227
47 11.202 0.387 0.210 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.238
48 11.171 0.334 0.243 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.007 0.006 0.005 0.238 0.225 0.222
61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.158 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.478 0.034 0.173 0.280 0.154 0.123 0.061 0.143
0.153 0.128 0.111 0.143 0.159
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1600 MB
siesta: ==============================
Begin CG move = 112
==============================
outcoor: Atomic coordinates (fractional):
0.48591143 0.42000340 0.37796410 1 1 O
0.48265797 0.92002993 0.37404130 1 2 O
0.98576640 0.15439327 0.38224565 1 3 O
0.99278828 0.64866318 0.37489808 1 4 O
0.65439443 0.16907932 0.37604431 1 5 O
0.64117025 0.67669636 0.38228216 1 6 O
0.82658793 0.42355575 0.38062284 1 7 O
0.82108683 0.91105950 0.37638464 1 8 O
0.14362686 0.43186401 0.37551034 1 9 O
0.14899412 0.91155109 0.37606330 1 10 O
0.31559033 0.17091205 0.37582522 1 11 O
0.30790584 0.66161324 0.37673086 1 12 O
0.65215915 0.33776306 0.36786660 2 13 Zn
0.65080214 0.83606573 0.36590518 2 14 Zn
0.99338687 0.31904258 0.38419995 2 15 Zn
0.98434911 0.82776823 0.36511167 2 16 Zn
0.31786618 0.33918735 0.36710284 2 17 Zn
0.31741535 0.83016340 0.36684664 2 18 Zn
0.48455090 0.08835873 0.36578825 2 19 Zn
0.48562265 0.58755491 0.36786003 2 20 Zn
0.15184080 0.07840205 0.36760637 2 21 Zn
-0.06612150 0.49378705 0.34848252 2 22 Zn
0.81869347 0.07919943 0.36780839 2 23 Zn
0.80737751 0.59715061 0.38914710 2 24 Zn
0.64625564 0.33521675 0.32424848 1 25 O
0.65273875 0.83015326 0.32292203 1 26 O
0.97824957 0.34335864 0.32419759 1 27 O
0.98476378 0.83711235 0.32287121 1 28 O
0.31794647 0.33675260 0.32361708 1 29 O
0.31525767 0.82982110 0.32295006 1 30 O
0.48390717 0.08347993 0.32201225 1 31 O
0.48607214 0.58612030 0.32426473 1 32 O
0.14991707 0.08817601 0.32348543 1 33 O
0.14531722 0.58306448 0.32725457 1 34 O
0.81828562 0.08753807 0.32352140 1 35 O
0.82608637 0.58011268 0.31948083 1 36 O
0.80676750 0.40693572 0.30705655 2 37 Zn
0.81620794 0.92140429 0.30953430 2 38 Zn
0.15129813 0.41303301 0.30944952 2 39 Zn
0.15260904 0.92154469 0.30961549 2 40 Zn
0.48360544 0.42029176 0.30957434 2 41 Zn
0.48414322 0.91343250 0.30975854 2 42 Zn
0.65053831 0.17000056 0.30924460 2 43 Zn
0.65299157 0.66315704 0.30906151 2 44 Zn
0.31765219 0.17018965 0.30921407 2 45 Zn
0.31939398 0.66350270 0.30924405 2 46 Zn
0.98391591 0.17212055 0.30968941 2 47 Zn
0.98607635 0.67683027 0.30749589 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15970816 0.58603695 0.36670307 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 113
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3269 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8617 -117982.8905 -117982.9751 0.0210 -5.0782
Dipole moment in unit cell = -0.0000 0.0000 -7.2140 D
Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e
siesta: 2 -117983.1098 -117982.8468 -117982.9311 0.7921 -5.0175
Dipole moment in unit cell = -0.0000 0.0000 -7.3188 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 3 -117982.8602 -117982.8889 -117982.9748 0.0199 -5.0797
Dipole moment in unit cell = -0.0000 0.0000 -7.3185 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 4 -117982.8600 -117982.8882 -117982.9732 0.0195 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.3506 D
Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e
siesta: 5 -117982.8606 -117982.8741 -117982.9591 0.0127 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -7.3399 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 6 -117982.8604 -117982.8702 -117982.9533 0.0084 -5.0809
Dipole moment in unit cell = -0.0000 0.0000 -7.3198 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 7 -117982.8603 -117982.8644 -117982.9478 0.0056 -5.0834
Dipole moment in unit cell = -0.0000 0.0000 -7.3341 D
Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e
siesta: 8 -117982.8596 -117982.8614 -117982.9455 0.0079 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.3257 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 9 -117982.8592 -117982.8603 -117982.9444 0.0054 -5.0802
Dipole moment in unit cell = -0.0000 0.0000 -7.3083 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 10 -117982.8587 -117982.8593 -117982.9439 0.0025 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.3109 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 11 -117982.8585 -117982.8588 -117982.9439 0.0015 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.3179 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 12 -117982.8586 -117982.8584 -117982.9434 0.0028 -5.0788
Dipole moment in unit cell = -0.0000 0.0000 -7.3207 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 13 -117982.8587 -117982.8580 -117982.9428 0.0012 -5.0785
Dipole moment in unit cell = -0.0000 0.0000 -7.3204 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 14 -117982.8588 -117982.8580 -117982.9426 0.0008 -5.0785
Dipole moment in unit cell = -0.0000 0.0000 -7.3198 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 15 -117982.8588 -117982.8581 -117982.9426 0.0007 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3191 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 16 -117982.8587 -117982.8581 -117982.9426 0.0014 -5.0792
Dipole moment in unit cell = -0.0000 0.0000 -7.3173 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 17 -117982.8587 -117982.8582 -117982.9428 0.0003 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.3175 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8582
siesta: Atomic forces (eV/Ang):
1 -0.067340 0.103346 -0.021334
2 -0.076910 -0.055900 -0.015576
3 0.042239 -0.104541 -0.031601
4 -0.061478 0.001349 -0.040098
5 -0.092589 0.042305 -0.028478
6 0.245050 -0.114070 0.104020
7 0.024121 0.076629 0.066132
8 -0.055688 -0.046984 -0.037313
9 -0.062947 -0.053678 0.047817
10 0.029143 -0.110367 -0.016923
11 -0.037190 0.029343 -0.015636
12 -0.240344 -0.137112 -0.077052
13 -0.034677 -0.056875 -0.013816
14 0.007756 0.097217 -0.035270
15 0.144914 0.268516 0.005603
16 0.093044 0.000414 0.267199
17 0.031902 -0.144353 0.067970
18 0.087054 0.041913 0.003658
19 -0.017401 0.023779 -0.054860
20 -0.058886 -0.157818 0.037937
21 -0.024556 0.203003 -0.015668
22 -0.115444 0.030570 -0.051737
23 -0.006218 0.005445 -0.076155
24 -0.173121 0.122268 -0.021234
25 0.055977 -0.014123 0.073914
26 0.031253 -0.020818 0.010367
27 0.115320 -0.024539 0.005665
28 -0.029305 0.047575 -0.103638
29 -0.004369 0.002876 -0.019439
30 0.027244 -0.011505 -0.011430
31 0.024724 0.014679 0.017469
32 -0.048424 0.010855 -0.077671
33 -0.026524 0.037419 0.006626
34 0.074471 0.029280 -0.104854
35 0.004272 0.048283 0.029961
36 -0.042778 -0.133799 0.067349
37 -0.146984 -0.074541 -0.057346
38 0.067930 -0.036228 0.023122
39 -0.043412 0.027672 -0.024467
40 -0.016086 -0.015764 -0.002696
41 -0.032647 0.053681 0.043836
42 -0.050315 -0.003210 -0.023239
43 0.012401 -0.057130 0.029943
44 -0.035495 0.024508 0.052816
45 0.012012 0.063564 0.009113
46 -0.312120 0.016766 0.016408
47 0.016568 0.009353 -0.001044
48 0.008360 -0.074564 -0.003318
49 -0.042152 -0.066380 -0.759687
50 0.014867 0.012687 0.272698
51 -0.004144 0.127757 0.462196
52 -0.012984 0.010979 0.286973
53 0.028427 0.072259 0.367087
54 -0.000608 -0.046128 0.281903
55 0.053670 0.128488 0.543422
56 0.007348 -0.068340 0.508592
57 -0.013740 0.159689 0.634095
58 0.173656 0.023891 0.063666
59 -0.039905 0.098390 0.494399
60 -0.109462 -0.154949 0.743133
61 -0.020132 0.029938 0.094594
62 -0.080798 0.080621 0.122276
63 -0.012142 0.008127 0.158706
64 0.053170 0.064225 0.003472
65 0.037775 0.033638 0.102999
66 0.049604 0.027750 -0.072068
67 0.041850 -0.121414 -0.086927
68 0.023145 0.055202 -0.008854
69 0.033948 -0.122847 -0.131120
70 0.008241 0.105613 -0.099848
71 -0.094508 -0.129907 -0.219712
72 -0.030999 -0.002646 -0.012873
73 0.007889 0.007535 -0.050327
74 0.021990 -0.002273 0.007434
75 0.003465 0.007712 -0.057797
76 -0.004204 0.008484 -0.024184
77 -0.006657 0.005495 -0.055618
78 -0.008724 0.002437 -0.008035
79 -0.006519 0.021943 0.013809
80 -0.007014 -0.019015 0.007782
81 0.000748 0.025053 0.027668
82 -0.001045 -0.015796 0.015444
83 0.003441 0.018536 0.012170
84 0.008417 -0.010054 -0.003740
85 0.000431 0.021322 0.098019
86 0.002849 0.045278 0.070654
87 0.002611 0.029266 0.110614
88 0.004503 0.040842 0.087277
89 -0.005254 0.023305 0.108504
90 -0.010024 0.047004 0.102189
91 0.007071 -0.021509 -0.109712
92 0.002723 -0.009859 -0.103496
93 -0.006047 -0.024846 -0.116753
94 -0.006928 -0.013673 -0.103068
95 -0.001679 -0.020810 -0.108997
96 0.003860 -0.005327 -0.094472
97 -0.001058 0.024789 0.151775
98 -0.000944 0.019140 0.157327
99 -0.000292 0.026788 0.155843
100 -0.000075 0.019935 0.160160
101 0.001901 0.024258 0.152093
102 0.002630 0.017833 0.158210
103 0.003199 -0.015785 0.019241
104 0.003765 -0.019109 0.012863
105 -0.001095 -0.016339 0.013717
106 -0.001651 -0.019513 0.009605
107 -0.002011 -0.014851 0.017491
108 -0.001047 -0.018372 0.016015
109 0.000105 -0.171753 -0.166828
110 -0.000131 -0.168801 -0.170668
111 0.001476 -0.170280 -0.168015
112 0.001166 -0.167748 -0.171585
113 -0.002579 -0.170298 -0.168777
114 -0.001782 -0.168028 -0.172435
115 0.000103 0.067292 -0.204539
116 -0.001478 0.072241 -0.203721
117 -0.001953 0.066526 -0.201715
118 -0.001571 0.070660 -0.203057
119 0.001632 0.064675 -0.203736
120 0.001221 0.071474 -0.202395
121 -0.000155 0.067857 -0.342470
122 -0.000141 0.065985 -0.339232
123 0.000565 0.068960 -0.336439
124 0.000562 0.066742 -0.335731
125 -0.000457 0.067143 -0.349963
126 -0.000238 0.064789 -0.350370
127 -0.000054 -0.029976 -0.205408
128 0.000081 -0.030641 -0.207622
129 0.000121 -0.030741 -0.210323
130 -0.000021 -0.031028 -0.209859
131 -0.000059 -0.028838 -0.197066
132 -0.000126 -0.028908 -0.196048
133 0.207202 0.086801 0.066665
----------------------------------------
Tot -0.480653 0.205262 -0.847479
----------------------------------------
Max 0.759687
Res 0.124521 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.312120 constrained
Stress-tensor-Voigt (kbar): -18.07 -17.26 -8.78 0.01 -0.54 -0.03
(Free)E + p*V (eV/cell) -117934.2875
Target enthalpy (eV/cell) -117982.9428
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.749 1.850 -0.027 1.631 1.892 1.670 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.736 1.846 -0.025 1.647 1.880 1.648 -0.077 -0.134 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.650 1.912 1.633 -0.070 -0.133 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.768 1.806 -0.020 1.715 1.806 1.722 -0.095 -0.098 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.654 1.895 1.623 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.654 1.880 1.671 -0.081 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.788 1.875 -0.048 1.701 1.803 1.729 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.009
8 6.750 1.853 -0.029 1.666 1.894 1.630 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.791 -0.012 1.716 1.835 1.687 -0.088 -0.100 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.677 1.881 1.626 -0.079 -0.136 -0.076
0.006 0.006 0.004 0.006 0.007
11 6.733 1.850 -0.026 1.655 1.897 1.620 -0.076 -0.137 -0.076
0.006 0.006 0.003 0.006 0.006
12 6.784 1.795 -0.013 1.679 1.847 1.712 -0.078 -0.101 -0.084
0.007 0.005 0.004 0.005 0.004
25 6.805 1.860 -0.042 1.756 1.751 1.751 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.745 1.753 1.755 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.800 1.872 -0.048 1.721 1.809 1.730 -0.105 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.815 1.859 -0.043 1.754 1.759 1.764 -0.099 -0.109 -0.105
0.006 0.008 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.740 1.757 1.748 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.007 0.007
31 6.793 1.860 -0.040 1.748 1.748 1.749 -0.099 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.801 1.858 -0.040 1.754 1.762 1.741 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.770 1.821 -0.024 1.769 1.709 1.759 -0.101 -0.085 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.744 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.045 1.739 1.819 1.732 -0.106 -0.114 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.104
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.754 1.765 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.816 1.855 -0.041 1.758 1.763 1.760 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.769 1.757 1.771 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.355 0.224 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.138 0.318 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.161 0.415 0.226 1.967 1.982 1.968 1.989 1.963 0.011
0.006 0.003 0.003 0.009 0.234 0.180 0.204
16 11.129 0.316 0.248 1.956 1.978 1.966 1.973 1.968 0.010
0.007 0.010 0.008 0.010 0.217 0.231 0.232
17 11.136 0.333 0.240 1.964 1.977 1.967 1.978 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.227 0.223
18 11.117 0.310 0.254 1.952 1.978 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.010 0.221 0.229 0.227
19 11.136 0.330 0.244 1.952 1.975 1.960 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.230
20 11.129 0.314 0.248 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.223
21 11.139 0.331 0.242 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.139 0.099 0.402 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.251 0.241 0.233
23 11.139 0.333 0.241 1.949 1.974 1.966 1.974 1.962 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.157 0.432 0.213 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.168 0.224
37 11.189 0.278 0.290 1.977 1.979 1.968 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.179 0.361 0.223 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.228
39 11.185 0.352 0.235 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.223 0.242
40 11.180 0.362 0.222 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
41 11.185 0.353 0.229 1.976 1.977 1.974 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.223 0.230
43 11.193 0.374 0.218 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.223 0.236
44 11.186 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.232 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.222 0.234
46 11.189 0.382 0.215 1.978 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.220 0.227
47 11.203 0.389 0.210 1.973 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.238
48 11.166 0.328 0.245 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.237 0.225 0.222
61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.144 0.479 0.033 0.173 0.280 0.155 0.123 0.061 0.143
0.154 0.129 0.112 0.144 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1602 MB
siesta: ==============================
Begin CG move = 113
==============================
outcoor: Atomic coordinates (fractional):
0.48589848 0.42037965 0.37791295 1 1 O
0.48240797 0.91969936 0.37400441 1 2 O
0.98557740 0.15448640 0.38212546 1 3 O
0.99288762 0.64847911 0.37497515 1 4 O
0.65354649 0.16939878 0.37604102 1 5 O
0.64208660 0.67623460 0.38225581 1 6 O
0.82752988 0.42435480 0.38047839 1 7 O
0.82055763 0.91101450 0.37647626 1 8 O
0.14409587 0.43185370 0.37566260 1 9 O
0.14967726 0.91159471 0.37610466 1 10 O
0.31524390 0.17110616 0.37583752 1 11 O
0.30773111 0.66142276 0.37690438 1 12 O
0.65250212 0.33792855 0.36787381 2 13 Zn
0.65074062 0.83615153 0.36586066 2 14 Zn
0.99399472 0.31957471 0.38416221 2 15 Zn
0.98471372 0.82780832 0.36561060 2 16 Zn
0.31812545 0.33882109 0.36716959 2 17 Zn
0.31769015 0.83001858 0.36689713 2 18 Zn
0.48410860 0.08831154 0.36569520 2 19 Zn
0.48558424 0.58736036 0.36785949 2 20 Zn
0.15177606 0.07885664 0.36752536 2 21 Zn
-0.06385694 0.49434975 0.34830702 2 22 Zn
0.81825064 0.07931805 0.36771882 2 23 Zn
0.80736290 0.59716714 0.38913770 2 24 Zn
0.64628290 0.33528401 0.32435922 1 25 O
0.65282323 0.83031995 0.32285888 1 26 O
0.97858836 0.34303062 0.32413259 1 27 O
0.98469642 0.83728907 0.32309232 1 28 O
0.31793286 0.33675322 0.32359529 1 29 O
0.31510166 0.82985939 0.32297858 1 30 O
0.48392107 0.08357120 0.32200593 1 31 O
0.48466931 0.58668935 0.32412851 1 32 O
0.14983021 0.08833951 0.32342875 1 33 O
0.14466889 0.58247641 0.32735326 1 34 O
0.81820595 0.08766634 0.32363074 1 35 O
0.82531887 0.57976223 0.31964046 1 36 O
0.80613371 0.40748622 0.30706907 2 37 Zn
0.81669573 0.92137273 0.30958091 2 38 Zn
0.15121033 0.41292756 0.30940909 2 39 Zn
0.15238243 0.92153212 0.30963361 2 40 Zn
0.48345538 0.42057629 0.30966510 2 41 Zn
0.48381862 0.91339200 0.30971084 2 42 Zn
0.65064615 0.16996716 0.30926597 2 43 Zn
0.65249058 0.66328704 0.30917520 2 44 Zn
0.31767804 0.17040213 0.30918480 2 45 Zn
0.31750504 0.66375438 0.30922811 2 46 Zn
0.98385099 0.17212209 0.30965500 2 47 Zn
0.98544653 0.67705952 0.30754858 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16040819 0.58615407 0.36701388 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 114
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2515 D
Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8747 -117982.8389 -117982.9235 0.0216 -5.0850
Dipole moment in unit cell = -0.0000 0.0000 -8.8862 D
Electric field for dipole correction = 0.000000 -0.000000 0.002456 Ry/Bohr/e
siesta: 2 -117983.3147 -117982.8292 -117982.9151 1.1218 -4.7383
Dipole moment in unit cell = -0.0000 0.0000 -7.3066 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 3 -117982.8748 -117982.8395 -117982.9030 0.0207 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -7.3276 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 4 -117982.8750 -117982.8402 -117982.9246 0.0201 -5.0769
Dipole moment in unit cell = -0.0000 0.0000 -7.2945 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 5 -117982.8735 -117982.8447 -117982.9285 0.0176 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.2764 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 6 -117982.8723 -117982.8525 -117982.9374 0.0126 -5.0808
Dipole moment in unit cell = -0.0000 0.0000 -7.3384 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 7 -117982.8726 -117982.8610 -117982.9468 0.0084 -5.0735
Dipole moment in unit cell = -0.0000 0.0000 -7.3115 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 8 -117982.8726 -117982.8633 -117982.9483 0.0051 -5.0773
Dipole moment in unit cell = -0.0000 0.0000 -7.3077 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 9 -117982.8729 -117982.8659 -117982.9509 0.0084 -5.0785
Dipole moment in unit cell = -0.0000 0.0000 -7.3111 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 10 -117982.8730 -117982.8686 -117982.9534 0.0055 -5.0807
Dipole moment in unit cell = -0.0000 0.0000 -7.3150 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 11 -117982.8730 -117982.8688 -117982.9531 0.0036 -5.0803
Dipole moment in unit cell = -0.0000 0.0000 -7.3114 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 12 -117982.8726 -117982.8704 -117982.9547 0.0026 -5.0807
Dipole moment in unit cell = -0.0000 0.0000 -7.3140 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 13 -117982.8727 -117982.8707 -117982.9552 0.0023 -5.0803
Dipole moment in unit cell = -0.0000 0.0000 -7.3174 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 14 -117982.8724 -117982.8713 -117982.9558 0.0009 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.3133 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 15 -117982.8724 -117982.8714 -117982.9561 0.0017 -5.0800
Dipole moment in unit cell = -0.0000 0.0000 -7.3151 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 16 -117982.8724 -117982.8717 -117982.9565 0.0008 -5.0798
Dipole moment in unit cell = -0.0000 0.0000 -7.3159 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 17 -117982.8724 -117982.8718 -117982.9564 0.0010 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.3155 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 18 -117982.8724 -117982.8719 -117982.9565 0.0003 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.3159 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8720
siesta: Atomic forces (eV/Ang):
1 -0.041027 0.024308 -0.012071
2 -0.018235 0.012560 -0.007415
3 0.025515 -0.031540 -0.010308
4 0.000429 0.025221 -0.017330
5 -0.036023 -0.009268 -0.028261
6 0.041368 -0.015332 0.035988
7 -0.018563 0.000184 0.045357
8 -0.006790 -0.011077 -0.044441
9 -0.008086 -0.022749 0.037090
10 0.003565 -0.032263 -0.015953
11 -0.000842 -0.026546 -0.000300
12 -0.060705 -0.029928 -0.032966
13 -0.031563 -0.022235 0.007187
14 -0.001605 0.039930 -0.019213
15 0.038509 0.091941 0.024945
16 0.023394 -0.004584 0.082682
17 0.011771 -0.046423 0.032065
18 0.025272 0.017520 -0.007904
19 0.011583 0.008171 -0.004239
20 -0.020494 -0.036865 0.019167
21 -0.040023 0.057204 0.008495
22 -0.181844 -0.050601 0.002442
23 0.012499 0.006391 -0.005062
24 -0.054061 0.046801 -0.024942
25 0.027415 -0.017212 0.021139
26 0.013618 -0.007136 0.022707
27 0.043759 0.015739 0.002379
28 -0.009271 0.000645 -0.068967
29 -0.006808 0.008430 0.004588
30 0.014125 -0.005099 -0.006155
31 0.011807 0.001957 0.005625
32 0.003078 -0.005468 -0.020215
33 -0.006366 0.014896 0.012044
34 0.030909 0.037911 -0.020184
35 0.011648 0.025743 -0.009549
36 -0.006236 -0.041192 0.016306
37 -0.046734 -0.058814 -0.026748
38 0.018469 -0.017225 0.006925
39 -0.004900 0.013848 -0.023844
40 -0.008897 -0.008716 0.006530
41 -0.000525 0.018191 0.001959
42 -0.001902 0.000057 -0.000648
43 -0.001115 -0.029271 0.021136
44 -0.015688 0.007315 -0.001355
45 0.008230 0.034826 0.015609
46 -0.120899 -0.006707 0.002328
47 0.010816 0.010018 0.010265
48 0.006954 -0.036486 0.001894
49 -0.038008 -0.066038 -0.750672
50 0.022855 0.015756 0.291936
51 -0.003758 0.131769 0.445583
52 -0.016815 0.006869 0.296951
53 0.031807 0.068307 0.388739
54 -0.005435 -0.043030 0.271113
55 0.056263 0.127577 0.554068
56 0.012058 -0.068972 0.524724
57 -0.017101 0.154351 0.624769
58 0.172546 0.025590 0.105841
59 -0.039651 0.096667 0.486481
60 -0.130020 -0.148867 0.735520
61 -0.020782 0.029095 0.091897
62 -0.092829 0.083052 0.121053
63 -0.011761 0.009798 0.158219
64 0.058028 0.062658 0.016994
65 0.038040 0.034637 0.103497
66 0.052664 0.025768 -0.076338
67 0.048991 -0.117100 -0.084419
68 0.023675 0.052703 -0.012627
69 0.031154 -0.122148 -0.126029
70 0.006728 0.108740 -0.105207
71 -0.100985 -0.126299 -0.217191
72 -0.029168 -0.010991 -0.006129
73 0.008102 0.007529 -0.050453
74 0.023889 -0.002294 0.006355
75 0.003394 0.007668 -0.057243
76 -0.005544 0.008986 -0.027121
77 -0.006784 0.005130 -0.055049
78 -0.010246 0.002689 -0.007499
79 -0.007376 0.021241 0.012463
80 -0.007636 -0.018274 0.007954
81 0.000740 0.024876 0.028282
82 -0.000465 -0.016235 0.016536
83 0.004345 0.017675 0.010655
84 0.008778 -0.008422 -0.004847
85 0.000206 0.021307 0.097826
86 0.002359 0.044784 0.069836
87 0.002803 0.029908 0.110505
88 0.005485 0.040333 0.087648
89 -0.005212 0.023939 0.108437
90 -0.010469 0.046612 0.104261
91 0.007601 -0.021639 -0.109763
92 0.002971 -0.009970 -0.103806
93 -0.006743 -0.024621 -0.116561
94 -0.007582 -0.013748 -0.103074
95 -0.001529 -0.020370 -0.107717
96 0.004237 -0.005658 -0.094626
97 -0.001097 0.024656 0.151772
98 -0.001189 0.019234 0.157108
99 -0.000219 0.026765 0.155976
100 0.000053 0.020033 0.160050
101 0.001881 0.024127 0.151892
102 0.002708 0.017876 0.157875
103 0.003343 -0.015842 0.019020
104 0.003894 -0.019068 0.012790
105 -0.001131 -0.016412 0.013394
106 -0.001710 -0.019434 0.009504
107 -0.002103 -0.014867 0.017442
108 -0.001077 -0.018302 0.016111
109 0.000174 -0.171732 -0.166823
110 -0.000092 -0.168893 -0.170436
111 0.001528 -0.170227 -0.168045
112 0.001207 -0.167762 -0.171500
113 -0.002699 -0.170277 -0.168740
114 -0.001871 -0.168064 -0.172242
115 0.000051 0.067413 -0.204582
116 -0.001531 0.072171 -0.203696
117 -0.002006 0.066613 -0.201586
118 -0.001594 0.070571 -0.202917
119 0.001734 0.064783 -0.203677
120 0.001305 0.071381 -0.202329
121 -0.000173 0.067826 -0.342496
122 -0.000154 0.066007 -0.339269
123 0.000605 0.068921 -0.336435
124 0.000593 0.066757 -0.335771
125 -0.000485 0.067111 -0.349941
126 -0.000246 0.064812 -0.350398
127 -0.000058 -0.029979 -0.205389
128 0.000080 -0.030642 -0.207606
129 0.000125 -0.030742 -0.210300
130 -0.000020 -0.031027 -0.209847
131 -0.000063 -0.028837 -0.197041
132 -0.000130 -0.028901 -0.196037
133 0.018344 -0.001303 -0.030957
----------------------------------------
Tot -0.282668 0.083151 -0.824577
----------------------------------------
Max 0.750672
Res 0.116201 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.181844 constrained
Stress-tensor-Voigt (kbar): -18.17 -17.24 -8.62 -0.07 -0.54 -0.06
(Free)E + p*V (eV/cell) -117934.3961
Target enthalpy (eV/cell) -117982.9567
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.849 -0.027 1.631 1.893 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.650 1.913 1.632 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.806 -0.020 1.715 1.807 1.722 -0.095 -0.098 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.735 1.851 -0.027 1.655 1.893 1.624 -0.076 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.655 1.879 1.671 -0.082 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.787 1.875 -0.047 1.702 1.804 1.728 -0.096 -0.110 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.749 1.853 -0.029 1.665 1.894 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.766 1.791 -0.012 1.716 1.835 1.688 -0.088 -0.100 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.677 1.882 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.655 1.898 1.620 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.788 1.796 -0.013 1.682 1.845 1.717 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.756 1.750 1.752 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.744 1.753 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.800 1.872 -0.048 1.719 1.810 1.731 -0.104 -0.117 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.812 1.859 -0.042 1.752 1.758 1.762 -0.098 -0.109 -0.104
0.006 0.008 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.740 1.757 1.749 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.793 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.858 -0.040 1.753 1.763 1.740 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.769 1.823 -0.025 1.769 1.707 1.759 -0.101 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.753 1.744 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.815 1.860 -0.046 1.738 1.822 1.731 -0.106 -0.115 -0.103
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.041 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.756 1.771 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.751 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.356 0.223 1.965 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.319 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.161 0.415 0.226 1.967 1.982 1.968 1.989 1.963 0.011
0.006 0.003 0.003 0.009 0.234 0.180 0.205
16 11.130 0.320 0.246 1.956 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.308 0.255 1.952 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.136 0.330 0.243 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.230
20 11.130 0.315 0.247 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.136 0.098 0.400 1.975 1.977 1.981 1.975 1.977 0.006
0.007 0.004 0.005 0.006 0.251 0.241 0.232
23 11.139 0.333 0.240 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.154 0.429 0.214 1.970 1.986 1.970 1.981 1.968 0.009
0.004 0.002 0.006 0.011 0.213 0.168 0.223
37 11.189 0.280 0.288 1.977 1.979 1.969 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.180 0.362 0.222 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.228
39 11.185 0.350 0.236 1.976 1.979 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.224 0.242
40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
41 11.186 0.355 0.228 1.976 1.977 1.974 1.978 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.374 0.218 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.223 0.236
44 11.187 0.374 0.214 1.975 1.980 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.374 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.188 0.380 0.216 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.220 0.227
47 11.202 0.387 0.210 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.238
48 11.171 0.333 0.243 1.977 1.977 1.972 1.980 1.975 0.006
0.006 0.007 0.006 0.005 0.238 0.225 0.222
61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.329 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.140 0.478 0.034 0.173 0.280 0.154 0.123 0.061 0.143
0.153 0.128 0.111 0.143 0.159
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 41. Mean atomic displacement = 0.0069
* Maximum dynamic memory allocated = 1604 MB
siesta: ==============================
Begin CG move = 114
==============================
outcoor: Atomic coordinates (fractional):
0.48561766 0.42032720 0.37792306 1 1 O
0.48241303 0.91995142 0.37401353 1 2 O
0.98585683 0.15424533 0.38217477 1 3 O
0.99283780 0.64873016 0.37490963 1 4 O
0.65374478 0.16917262 0.37600275 1 5 O
0.64188943 0.67638703 0.38232078 1 6 O
0.82689881 0.42393101 0.38061942 1 7 O
0.82079142 0.91097116 0.37636462 1 8 O
0.14378977 0.43172102 0.37563415 1 9 O
0.14933899 0.91137558 0.37606008 1 10 O
0.31542221 0.17084172 0.37583056 1 11 O
0.30739831 0.66134229 0.37676543 1 12 O
0.65209840 0.33770551 0.36788016 2 13 Zn
0.65076208 0.83634841 0.36585713 2 14 Zn
0.99394155 0.31985012 0.38421760 2 15 Zn
0.98468389 0.82775916 0.36546236 2 16 Zn
0.31807013 0.33873391 0.36717950 2 17 Zn
0.31772125 0.83020199 0.36685909 2 18 Zn
0.48442503 0.08838626 0.36573867 2 19 Zn
0.48546094 0.58723992 0.36788691 2 20 Zn
0.15152982 0.07896232 0.36758047 2 21 Zn
-0.06633637 0.49374321 0.34840380 2 22 Zn
0.81857377 0.07929379 0.36775928 2 23 Zn
0.80699156 0.59744259 0.38910738 2 24 Zn
0.64646066 0.33514371 0.32433027 1 25 O
0.65287381 0.83018797 0.32292461 1 26 O
0.97871508 0.34330063 0.32417052 1 27 O
0.98466723 0.83719902 0.32287709 1 28 O
0.31789235 0.33680409 0.32361337 1 29 O
0.31528368 0.82980806 0.32295470 1 30 O
0.48399648 0.08353455 0.32201725 1 31 O
0.48543686 0.58635355 0.32417233 1 32 O
0.14983175 0.08834303 0.32347594 1 33 O
0.14523040 0.58301936 0.32727220 1 34 O
0.81833000 0.08775447 0.32355908 1 35 O
0.82568326 0.57969842 0.31957866 1 36 O
0.80614300 0.40683629 0.30702454 2 37 Zn
0.81656586 0.92128490 0.30956593 2 38 Zn
0.15122265 0.41306773 0.30939683 2 39 Zn
0.15244054 0.92148586 0.30963322 2 40 Zn
0.48353150 0.42053547 0.30961961 2 41 Zn
0.48397789 0.91341388 0.30973529 2 42 Zn
0.65058099 0.16980715 0.30928453 2 43 Zn
0.65264697 0.66326234 0.30911283 2 44 Zn
0.31772201 0.17050065 0.30922247 2 45 Zn
0.31766166 0.66357981 0.30923988 2 46 Zn
0.98396136 0.17218211 0.30968783 2 47 Zn
0.98583021 0.67671602 0.30752324 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16016458 0.58608388 0.36680477 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 115
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3472 D
Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8810 -117982.8946 -117982.9792 0.0282 -5.0751
Dipole moment in unit cell = -0.0000 0.0000 -7.0696 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 2 -117983.4981 -117982.8539 -117982.9377 1.2227 -4.9429
Dipole moment in unit cell = -0.0000 0.0000 -7.3340 D
Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e
siesta: 3 -117982.8794 -117982.8940 -117982.9662 0.0170 -5.0777
Dipole moment in unit cell = -0.0000 0.0000 -7.3305 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 4 -117982.8792 -117982.8937 -117982.9781 0.0167 -5.0784
Dipole moment in unit cell = -0.0000 0.0000 -7.3280 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 5 -117982.8793 -117982.8916 -117982.9762 0.0145 -5.0798
Dipole moment in unit cell = -0.0000 0.0000 -7.3190 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 6 -117982.8795 -117982.8896 -117982.9737 0.0122 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.2791 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117982.8794 -117982.8835 -117982.9675 0.0056 -5.0867
Dipole moment in unit cell = -0.0000 0.0000 -7.2982 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 8 -117982.8789 -117982.8816 -117982.9663 0.0068 -5.0834
Dipole moment in unit cell = -0.0000 0.0000 -7.3196 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 9 -117982.8789 -117982.8803 -117982.9650 0.0077 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.3211 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 10 -117982.8786 -117982.8788 -117982.9633 0.0034 -5.0783
Dipole moment in unit cell = -0.0000 0.0000 -7.3168 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 11 -117982.8785 -117982.8789 -117982.9635 0.0021 -5.0790
Dipole moment in unit cell = -0.0000 0.0000 -7.3247 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 12 -117982.8785 -117982.8784 -117982.9631 0.0010 -5.0782
Dipole moment in unit cell = -0.0000 0.0000 -7.3259 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 13 -117982.8784 -117982.8782 -117982.9628 0.0018 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -7.3174 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 14 -117982.8785 -117982.8782 -117982.9627 0.0012 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.3182 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 15 -117982.8785 -117982.8782 -117982.9627 0.0007 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.3180 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 16 -117982.8785 -117982.8782 -117982.9627 0.0005 -5.0800
Dipole moment in unit cell = -0.0000 0.0000 -7.3184 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 17 -117982.8785 -117982.8784 -117982.9629 0.0003 -5.0798
Dipole moment in unit cell = -0.0000 0.0000 -7.3185 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8782
siesta: Atomic forces (eV/Ang):
1 -0.018289 0.014393 -0.004195
2 -0.022299 -0.028855 -0.004561
3 -0.016508 0.082233 0.010030
4 -0.037120 -0.025766 -0.036587
5 -0.019993 0.012250 -0.011293
6 0.002365 0.004535 0.012871
7 -0.021982 0.034242 0.062572
8 -0.020072 -0.008413 -0.026219
9 0.019924 0.025481 0.013773
10 0.041032 0.005663 -0.017765
11 -0.014357 0.001847 -0.001207
12 -0.031959 -0.011033 -0.038733
13 -0.016985 0.008969 0.003306
14 -0.017657 0.008432 -0.000505
15 0.051493 -0.060266 0.011734
16 0.023275 -0.014747 0.099125
17 -0.012218 -0.049926 0.034748
18 0.018020 -0.016550 0.001065
19 -0.037664 -0.017356 -0.035853
20 -0.013898 -0.000375 0.013754
21 0.030105 -0.003059 -0.021159
22 -0.061435 0.034542 0.003048
23 -0.020284 0.007913 -0.042000
24 0.040777 -0.000483 -0.006892
25 -0.003906 -0.017640 0.047105
26 0.009767 -0.004523 0.002497
27 0.040900 0.001323 -0.002062
28 -0.006428 0.003879 -0.023975
29 0.001375 0.017333 -0.003136
30 0.013136 0.002650 -0.007408
31 -0.002714 0.003523 0.006494
32 -0.063014 0.031594 -0.042442
33 0.001761 0.012024 0.001947
34 0.042605 0.011890 -0.070084
35 0.006994 0.008274 0.015888
36 -0.050499 -0.060200 0.001095
37 -0.016621 -0.080472 -0.032097
38 0.024460 0.014270 0.010926
39 -0.014895 0.018119 0.004926
40 -0.003545 0.008965 0.002929
41 -0.008625 0.003996 0.028891
42 -0.020197 -0.009239 -0.010734
43 0.012612 -0.017396 0.003993
44 -0.009888 0.005820 0.028083
45 0.001769 0.003603 0.000390
46 -0.080144 0.005192 0.012538
47 0.007818 0.009870 -0.004741
48 -0.017362 -0.073571 0.009841
49 -0.037332 -0.064552 -0.767388
50 0.014794 0.015083 0.279806
51 -0.003674 0.131402 0.443436
52 -0.011831 0.010338 0.290216
53 0.032029 0.068717 0.378067
54 -0.001487 -0.044848 0.278184
55 0.054682 0.129490 0.552148
56 0.011915 -0.068679 0.516651
57 -0.014710 0.160161 0.629689
58 0.171604 0.019287 0.081505
59 -0.039389 0.099019 0.494681
60 -0.122657 -0.152507 0.736007
61 -0.020650 0.028907 0.096600
62 -0.086027 0.084495 0.121287
63 -0.011764 0.010581 0.160045
64 0.053656 0.064701 0.013748
65 0.038062 0.033378 0.106123
66 0.051550 0.029026 -0.077695
67 0.047166 -0.121475 -0.086082
68 0.022066 0.053909 -0.009140
69 0.033544 -0.125932 -0.129863
70 0.007273 0.108376 -0.098023
71 -0.101571 -0.132399 -0.221269
72 -0.028138 -0.005077 -0.009441
73 0.008020 0.007683 -0.051714
74 0.022767 -0.002865 0.007451
75 0.003312 0.007460 -0.058349
76 -0.004691 0.008842 -0.025506
77 -0.006610 0.005510 -0.056399
78 -0.009635 0.002053 -0.008215
79 -0.007173 0.022040 0.013036
80 -0.006850 -0.018719 0.007213
81 0.000687 0.025583 0.028508
82 -0.000797 -0.016458 0.015160
83 0.004182 0.018625 0.011256
84 0.008247 -0.009628 -0.004717
85 0.000253 0.020729 0.098423
86 0.002906 0.045384 0.070437
87 0.002697 0.029269 0.111035
88 0.004872 0.040801 0.087777
89 -0.005146 0.023308 0.109155
90 -0.010394 0.047125 0.103153
91 0.007519 -0.021487 -0.109883
92 0.002824 -0.009792 -0.103172
93 -0.006566 -0.024929 -0.116978
94 -0.007162 -0.013448 -0.102543
95 -0.001615 -0.020690 -0.108257
96 0.003981 -0.005322 -0.094382
97 -0.001077 0.024781 0.151633
98 -0.001034 0.019134 0.157196
99 -0.000265 0.026885 0.155799
100 -0.000079 0.019894 0.160147
101 0.001881 0.024275 0.151857
102 0.002700 0.017784 0.158099
103 0.003267 -0.015755 0.019176
104 0.003812 -0.019127 0.012724
105 -0.001102 -0.016321 0.013548
106 -0.001671 -0.019488 0.009408
107 -0.002070 -0.014843 0.017445
108 -0.001076 -0.018355 0.015969
109 0.000139 -0.171768 -0.166733
110 -0.000133 -0.168821 -0.170565
111 0.001516 -0.170267 -0.167942
112 0.001195 -0.167726 -0.171541
113 -0.002651 -0.170313 -0.168653
114 -0.001811 -0.168012 -0.172394
115 0.000096 0.067296 -0.204581
116 -0.001499 0.072260 -0.203694
117 -0.001989 0.066492 -0.201638
118 -0.001587 0.070675 -0.202980
119 0.001681 0.064672 -0.203692
120 0.001265 0.071478 -0.202340
121 -0.000169 0.067867 -0.342445
122 -0.000132 0.065975 -0.339190
123 0.000577 0.068969 -0.336391
124 0.000578 0.066734 -0.335700
125 -0.000472 0.067149 -0.349916
126 -0.000241 0.064783 -0.350328
127 -0.000057 -0.029981 -0.205446
128 0.000082 -0.030651 -0.207648
129 0.000123 -0.030746 -0.210356
130 -0.000021 -0.031035 -0.209886
131 -0.000062 -0.028842 -0.197099
132 -0.000130 -0.028913 -0.196074
133 -0.034514 -0.037914 0.001440
----------------------------------------
Tot -0.260567 0.003656 -0.891088
----------------------------------------
Max 0.767388
Res 0.116042 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.099125 constrained
Stress-tensor-Voigt (kbar): -18.27 -17.15 -8.72 -0.08 -0.52 -0.04
(Free)E + p*V (eV/cell) -117934.2873
Target enthalpy (eV/cell) -117982.9627
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.077 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.767 1.806 -0.019 1.714 1.807 1.721 -0.095 -0.098 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.655 1.879 1.670 -0.082 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.787 1.875 -0.048 1.702 1.802 1.729 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.750 1.853 -0.029 1.665 1.895 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.012 1.715 1.835 1.688 -0.087 -0.100 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.677 1.881 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.735 1.850 -0.026 1.655 1.898 1.620 -0.076 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.787 1.796 -0.013 1.681 1.846 1.716 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.805 1.860 -0.043 1.757 1.750 1.752 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.745 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.800 1.872 -0.048 1.720 1.809 1.730 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.812 1.859 -0.042 1.752 1.760 1.761 -0.098 -0.109 -0.104
0.006 0.008 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.741 1.757 1.748 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.800 1.858 -0.040 1.752 1.762 1.740 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.747 1.755 1.740 -0.097 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.771 1.822 -0.025 1.769 1.709 1.759 -0.101 -0.085 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.046 1.739 1.819 1.732 -0.106 -0.114 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.757 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.752 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.356 0.224 1.966 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.138 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.161 0.415 0.225 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.003 0.003 0.009 0.234 0.180 0.205
16 11.130 0.319 0.246 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.217 0.230 0.232
17 11.136 0.333 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.308 0.255 1.952 1.978 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.130 0.315 0.247 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.138 0.100 0.401 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.251 0.241 0.232
23 11.140 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.156 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.169 0.224
37 11.189 0.279 0.290 1.977 1.979 1.968 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.179 0.362 0.223 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.228
39 11.185 0.351 0.235 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.224 0.242
40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
41 11.186 0.355 0.228 1.976 1.977 1.974 1.978 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.373 0.218 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.223 0.236
44 11.187 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.189 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.188 0.380 0.215 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.220 0.227
47 11.203 0.388 0.210 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.238
48 11.168 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.225 0.222
61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.477 0.034 0.173 0.280 0.155 0.122 0.061 0.142
0.153 0.128 0.112 0.144 0.159
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1606 MB
siesta: ==============================
Begin CG move = 115
==============================
outcoor: Atomic coordinates (fractional):
0.48516834 0.42024328 0.37793923 1 1 O
0.48242113 0.92035473 0.37402812 1 2 O
0.98630393 0.15385961 0.38225368 1 3 O
0.99275809 0.64913185 0.37480479 1 4 O
0.65406203 0.16881075 0.37594153 1 5 O
0.64157395 0.67663091 0.38242473 1 6 O
0.82588911 0.42325296 0.38084507 1 7 O
0.82116548 0.91090181 0.37618598 1 8 O
0.14330000 0.43150874 0.37558864 1 9 O
0.14879776 0.91102496 0.37598875 1 10 O
0.31570752 0.17041863 0.37581941 1 11 O
0.30686585 0.66121354 0.37654311 1 12 O
0.65145244 0.33734865 0.36789030 2 13 Zn
0.65079641 0.83666343 0.36585149 2 14 Zn
0.99385646 0.32029079 0.38430622 2 15 Zn
0.98463617 0.82768051 0.36522517 2 16 Zn
0.31798160 0.33859443 0.36719535 2 17 Zn
0.31777101 0.83049546 0.36679823 2 18 Zn
0.48493131 0.08850581 0.36580824 2 19 Zn
0.48526366 0.58704722 0.36793080 2 20 Zn
0.15113583 0.07913141 0.36766864 2 21 Zn
-0.07030345 0.49277276 0.34855865 2 22 Zn
0.81909078 0.07925497 0.36782402 2 23 Zn
0.80639740 0.59788330 0.38905887 2 24 Zn
0.64674508 0.33491924 0.32428393 1 25 O
0.65295472 0.82997681 0.32302978 1 26 O
0.97891782 0.34373265 0.32423122 1 27 O
0.98462053 0.83705494 0.32253272 1 28 O
0.31782754 0.33688548 0.32364230 1 29 O
0.31557490 0.82972592 0.32291649 1 30 O
0.48411713 0.08347592 0.32203538 1 31 O
0.48666495 0.58581627 0.32424243 1 32 O
0.14983423 0.08834867 0.32355145 1 33 O
0.14612882 0.58388809 0.32714251 1 34 O
0.81852848 0.08789548 0.32344442 1 35 O
0.82626629 0.57959632 0.31947979 1 36 O
0.80615786 0.40579641 0.30695329 2 37 Zn
0.81635806 0.92114438 0.30954195 2 38 Zn
0.15124238 0.41329202 0.30937721 2 39 Zn
0.15253351 0.92141186 0.30963260 2 40 Zn
0.48365329 0.42047015 0.30954683 2 41 Zn
0.48423272 0.91344889 0.30977441 2 42 Zn
0.65047673 0.16955114 0.30931423 2 43 Zn
0.65289720 0.66322281 0.30901303 2 44 Zn
0.31779236 0.17065828 0.30928274 2 45 Zn
0.31791226 0.66330051 0.30925872 2 46 Zn
0.98413795 0.17227815 0.30974037 2 47 Zn
0.98644408 0.67616643 0.30748271 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15977482 0.58597157 0.36647019 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 116
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3390 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8691 -117982.8924 -117982.9769 0.0479 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.6008 D
Electric field for dipole correction = 0.000000 -0.000000 0.002101 Ry/Bohr/e
siesta: 2 -117984.2412 -117982.7892 -117982.8730 1.4857 -4.7079
Dipole moment in unit cell = -0.0000 0.0000 -7.3457 D
Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e
siesta: 3 -117982.8655 -117982.8910 -117982.9407 0.0272 -5.0769
Dipole moment in unit cell = -0.0000 0.0000 -7.3456 D
Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e
siesta: 4 -117982.8653 -117982.8904 -117982.9746 0.0267 -5.0773
Dipole moment in unit cell = -0.0000 0.0000 -7.3288 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 5 -117982.8650 -117982.8879 -117982.9723 0.0242 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.3117 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 6 -117982.8650 -117982.8832 -117982.9672 0.0197 -5.0847
Dipole moment in unit cell = -0.0000 0.0000 -7.2953 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 7 -117982.8656 -117982.8729 -117982.9567 0.0111 -5.0882
Dipole moment in unit cell = -0.0000 0.0000 -7.2990 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 8 -117982.8655 -117982.8701 -117982.9539 0.0105 -5.0875
Dipole moment in unit cell = -0.0000 0.0000 -7.2992 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 9 -117982.8643 -117982.8656 -117982.9498 0.0097 -5.0834
Dipole moment in unit cell = -0.0000 0.0000 -7.3052 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 10 -117982.8641 -117982.8646 -117982.9493 0.0077 -5.0818
Dipole moment in unit cell = -0.0000 0.0000 -7.3387 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 11 -117982.8637 -117982.8629 -117982.9476 0.0025 -5.0777
Dipole moment in unit cell = -0.0000 0.0000 -7.3299 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 12 -117982.8636 -117982.8629 -117982.9474 0.0027 -5.0785
Dipole moment in unit cell = -0.0000 0.0000 -7.3210 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 13 -117982.8634 -117982.8629 -117982.9475 0.0016 -5.0800
Dipole moment in unit cell = -0.0000 0.0000 -7.3284 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 14 -117982.8635 -117982.8625 -117982.9473 0.0022 -5.0794
Dipole moment in unit cell = -0.0000 0.0000 -7.3232 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 15 -117982.8636 -117982.8626 -117982.9470 0.0022 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.3233 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 16 -117982.8636 -117982.8626 -117982.9470 0.0011 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.3236 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 17 -117982.8636 -117982.8627 -117982.9470 0.0010 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.3231 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 18 -117982.8635 -117982.8629 -117982.9472 0.0004 -5.0805
Dipole moment in unit cell = -0.0000 0.0000 -7.3242 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8628
siesta: Atomic forces (eV/Ang):
1 0.017089 -0.000749 0.008312
2 -0.029424 -0.096354 0.000772
3 -0.086659 0.260111 0.042978
4 -0.098703 -0.106346 -0.067730
5 0.006411 0.046746 0.016080
6 -0.061641 0.036307 -0.022679
7 -0.026238 0.082442 0.104055
8 -0.042855 -0.003632 0.005740
9 0.069571 0.104006 -0.022134
10 0.104039 0.066049 -0.022047
11 -0.035591 0.047727 -0.001368
12 0.013946 0.018434 -0.037930
13 0.008599 0.046345 0.000675
14 -0.039346 -0.039759 0.026128
15 0.058565 -0.271848 -0.014207
16 0.030161 -0.035990 0.107536
17 -0.045962 -0.056034 0.038101
18 0.003530 -0.072598 0.008182
19 -0.118583 -0.034248 -0.084341
20 0.006817 0.059722 0.002547
21 0.146509 -0.111751 -0.068788
22 0.364203 0.112130 0.001902
23 -0.056169 0.015765 -0.097905
24 0.182899 -0.071493 0.029230
25 -0.055910 -0.018983 0.091898
26 0.004444 0.001821 -0.033390
27 0.035273 -0.024618 -0.009662
28 -0.002470 0.006458 0.044442
29 0.015831 0.031949 -0.017633
30 0.010567 0.013655 -0.009246
31 -0.026831 0.006923 0.008662
32 -0.162653 0.089609 -0.080404
33 0.013928 0.006519 -0.015090
34 0.034058 -0.066023 -0.127653
35 -0.001663 -0.021417 0.056677
36 -0.124957 -0.089259 -0.025367
37 0.022887 -0.120729 -0.048668
38 0.031946 0.058921 0.016973
39 -0.023726 0.027500 0.044890
40 0.012352 0.045067 -0.001459
41 -0.020214 -0.005587 0.077672
42 -0.044657 -0.017162 -0.033104
43 0.035651 0.004267 -0.023035
44 -0.004806 0.003235 0.073293
45 -0.009007 -0.033417 -0.021792
46 -0.018639 0.019684 0.019994
47 0.008693 0.000649 -0.030866
48 -0.043552 -0.134841 0.023936
49 -0.035912 -0.061943 -0.793936
50 0.002181 0.013277 0.260832
51 -0.003997 0.132000 0.440601
52 -0.004344 0.015105 0.279834
53 0.032649 0.069060 0.360156
54 0.004954 -0.047402 0.289937
55 0.052163 0.132999 0.549448
56 0.013024 -0.068223 0.502886
57 -0.011022 0.168924 0.637436
58 0.170727 0.009565 0.044296
59 -0.038573 0.102669 0.507845
60 -0.111599 -0.158439 0.737509
61 -0.020528 0.028676 0.104205
62 -0.075623 0.086599 0.121685
63 -0.011854 0.011702 0.162945
64 0.046674 0.068182 0.008325
65 0.038268 0.031647 0.110201
66 0.050226 0.033927 -0.080607
67 0.044211 -0.128527 -0.088738
68 0.019967 0.055846 -0.003566
69 0.037280 -0.132099 -0.135991
70 0.008175 0.108010 -0.086312
71 -0.102660 -0.142050 -0.227928
72 -0.026998 0.004268 -0.014994
73 0.008099 0.007939 -0.053757
74 0.021029 -0.003781 0.009258
75 0.003165 0.007290 -0.060268
76 -0.003251 0.008357 -0.023384
77 -0.006478 0.006002 -0.058649
78 -0.008839 0.001078 -0.009250
79 -0.006775 0.023242 0.013806
80 -0.006022 -0.019416 0.005956
81 0.000506 0.026834 0.028694
82 -0.001207 -0.016786 0.013196
83 0.003879 0.020166 0.012087
84 0.007694 -0.011518 -0.004828
85 0.000323 0.019807 0.099396
86 0.003731 0.046368 0.071360
87 0.002528 0.028212 0.111936
88 0.003937 0.041616 0.088074
89 -0.005041 0.022243 0.110329
90 -0.010258 0.047983 0.101470
91 0.007375 -0.021209 -0.110068
92 0.002583 -0.009519 -0.102185
93 -0.006291 -0.025391 -0.117647
94 -0.006469 -0.012981 -0.101721
95 -0.001722 -0.021193 -0.109086
96 0.003547 -0.004825 -0.093905
97 -0.001017 0.024992 0.151409
98 -0.000830 0.018934 0.157245
99 -0.000291 0.027119 0.155486
100 -0.000258 0.019650 0.160148
101 0.001865 0.024487 0.151748
102 0.002688 0.017587 0.158366
103 0.003200 -0.015685 0.019345
104 0.003684 -0.019178 0.012481
105 -0.001074 -0.016226 0.013765
106 -0.001586 -0.019552 0.009200
107 -0.002035 -0.014851 0.017418
108 -0.001019 -0.018400 0.015596
109 0.000086 -0.171881 -0.166575
110 -0.000210 -0.168736 -0.170735
111 0.001476 -0.170392 -0.167770
112 0.001176 -0.167707 -0.171537
113 -0.002564 -0.170415 -0.168479
114 -0.001712 -0.167958 -0.172561
115 0.000170 0.067162 -0.204566
116 -0.001446 0.072425 -0.203587
117 -0.001952 0.066352 -0.201689
118 -0.001567 0.070869 -0.203013
119 0.001572 0.064543 -0.203713
120 0.001188 0.071643 -0.202275
121 -0.000140 0.067903 -0.342537
122 -0.000103 0.065885 -0.339251
123 0.000555 0.069014 -0.336491
124 0.000550 0.066665 -0.335760
125 -0.000459 0.067181 -0.350036
126 -0.000251 0.064699 -0.350402
127 -0.000055 -0.029960 -0.205354
128 0.000086 -0.030647 -0.207548
129 0.000119 -0.030727 -0.210266
130 -0.000024 -0.031030 -0.209785
131 -0.000060 -0.028828 -0.197012
132 -0.000129 -0.028913 -0.195968
133 -0.116685 -0.095264 0.065065
----------------------------------------
Tot 0.024088 -0.175747 -0.988579
----------------------------------------
Max 0.793936
Res 0.123139 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.364203 constrained
Stress-tensor-Voigt (kbar): -18.41 -17.02 -8.85 -0.10 -0.50 -0.00
(Free)E + p*V (eV/cell) -117934.1031
Target enthalpy (eV/cell) -117982.9473
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.632 1.894 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.647 1.881 1.649 -0.077 -0.134 -0.077
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.652 1.913 1.632 -0.072 -0.134 -0.079
0.007 0.005 0.004 0.005 0.007
4 6.765 1.805 -0.018 1.711 1.807 1.720 -0.094 -0.097 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.739 1.850 -0.027 1.655 1.898 1.624 -0.077 -0.137 -0.075
0.006 0.006 0.003 0.006 0.007
6 6.763 1.846 -0.029 1.656 1.879 1.669 -0.082 -0.127 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.787 1.876 -0.048 1.702 1.799 1.730 -0.097 -0.108 -0.100
0.007 0.006 0.005 0.006 0.009
8 6.752 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.763 1.790 -0.011 1.713 1.834 1.687 -0.087 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.743 1.846 -0.025 1.678 1.880 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.734 1.850 -0.026 1.655 1.898 1.620 -0.076 -0.137 -0.076
0.006 0.006 0.003 0.006 0.007
12 6.786 1.795 -0.013 1.680 1.847 1.716 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.805 1.860 -0.043 1.758 1.751 1.751 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.745 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.872 -0.047 1.721 1.807 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.814 1.859 -0.043 1.752 1.762 1.760 -0.099 -0.110 -0.104
0.006 0.008 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.752 1.760 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.741 1.757 1.748 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.007 0.007
31 6.794 1.860 -0.040 1.748 1.749 1.749 -0.099 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.799 1.858 -0.040 1.751 1.761 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.791 1.860 -0.040 1.747 1.754 1.739 -0.097 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.774 1.820 -0.024 1.771 1.713 1.759 -0.102 -0.087 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.744 1.756 1.741 -0.097 -0.108 -0.097
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.045 1.740 1.814 1.734 -0.107 -0.112 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.754 1.765 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.767 1.752 1.762 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.758 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.816 1.855 -0.041 1.758 1.763 1.760 -0.103 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.752 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.355 0.224 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.137 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.161 0.415 0.225 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.003 0.003 0.010 0.234 0.179 0.205
16 11.130 0.317 0.248 1.955 1.978 1.966 1.974 1.967 0.010
0.007 0.010 0.008 0.010 0.217 0.231 0.232
17 11.137 0.333 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.116 0.310 0.254 1.952 1.978 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.228 0.227
19 11.133 0.326 0.246 1.952 1.975 1.960 1.973 1.956 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.130 0.316 0.247 1.971 1.975 1.971 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.330 0.243 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.009 0.011 0.233 0.235 0.224
22 11.142 0.101 0.403 1.975 1.975 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.253 0.242 0.232
23 11.140 0.334 0.240 1.950 1.974 1.967 1.974 1.962 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.160 0.432 0.215 1.970 1.986 1.969 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.170 0.224
37 11.190 0.277 0.292 1.977 1.979 1.968 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.236 0.244 0.243
38 11.178 0.360 0.223 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.228
39 11.184 0.351 0.235 1.976 1.978 1.973 1.977 1.976 0.005
0.006 0.008 0.006 0.006 0.223 0.223 0.242
40 11.180 0.363 0.222 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
41 11.186 0.355 0.228 1.976 1.977 1.974 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.192 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.223 0.236
44 11.186 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.189 0.376 0.215 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.189 0.381 0.215 1.978 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.219 0.227
47 11.204 0.389 0.210 1.973 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.239
48 11.164 0.325 0.246 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.237 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.476 0.034 0.174 0.279 0.157 0.122 0.061 0.140
0.152 0.129 0.113 0.144 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1608 MB
siesta: ==============================
Begin CG move = 116
==============================
outcoor: Atomic coordinates (fractional):
0.48559635 0.42032322 0.37792383 1 1 O
0.48241341 0.91997055 0.37401422 1 2 O
0.98587803 0.15422704 0.38217852 1 3 O
0.99283402 0.64874921 0.37490466 1 4 O
0.65375982 0.16915546 0.37599985 1 5 O
0.64187447 0.67639859 0.38232571 1 6 O
0.82685093 0.42389886 0.38063012 1 7 O
0.82080915 0.91096787 0.37635615 1 8 O
0.14376654 0.43171096 0.37563200 1 9 O
0.14931333 0.91135895 0.37605670 1 10 O
0.31543574 0.17082166 0.37583003 1 11 O
0.30737307 0.66133619 0.37675489 1 12 O
0.65206777 0.33768859 0.36788064 2 13 Zn
0.65076370 0.83636335 0.36585687 2 14 Zn
0.99393751 0.31987102 0.38422180 2 15 Zn
0.98468163 0.82775543 0.36545111 2 16 Zn
0.31806593 0.33872730 0.36718025 2 17 Zn
0.31772361 0.83021591 0.36685620 2 18 Zn
0.48444903 0.08839193 0.36574197 2 19 Zn
0.48545159 0.58723078 0.36788899 2 20 Zn
0.15151113 0.07897033 0.36758465 2 21 Zn
-0.06652447 0.49369720 0.34841114 2 22 Zn
0.81859829 0.07929195 0.36776235 2 23 Zn
0.80696338 0.59746349 0.38910508 2 24 Zn
0.64647415 0.33513307 0.32432807 1 25 O
0.65287764 0.83017796 0.32292960 1 26 O
0.97872469 0.34332112 0.32417340 1 27 O
0.98466501 0.83719218 0.32286076 1 28 O
0.31788928 0.33680795 0.32361474 1 29 O
0.31529749 0.82980416 0.32295289 1 30 O
0.48400220 0.08353177 0.32201811 1 31 O
0.48549509 0.58632807 0.32417565 1 32 O
0.14983187 0.08834330 0.32347952 1 33 O
0.14527300 0.58306055 0.32726605 1 34 O
0.81833941 0.08776116 0.32355364 1 35 O
0.82571090 0.57969357 0.31957397 1 36 O
0.80614370 0.40678699 0.30702116 2 37 Zn
0.81655601 0.92127824 0.30956479 2 38 Zn
0.15122359 0.41307837 0.30939590 2 39 Zn
0.15244494 0.92148236 0.30963319 2 40 Zn
0.48353727 0.42053237 0.30961616 2 41 Zn
0.48398997 0.91341554 0.30973714 2 42 Zn
0.65057604 0.16979501 0.30928594 2 43 Zn
0.65265884 0.66326046 0.30910810 2 44 Zn
0.31772534 0.17050812 0.30922533 2 45 Zn
0.31767355 0.66356657 0.30924078 2 46 Zn
0.98396973 0.17218667 0.30969032 2 47 Zn
0.98585931 0.67668996 0.30752132 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16014610 0.58607856 0.36678891 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 117
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2398 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8822 -117982.8474 -117982.9319 0.0434 -5.0886
Dipole moment in unit cell = -0.0000 0.0000 -8.6407 D
Electric field for dipole correction = 0.000000 -0.000000 0.002388 Ry/Bohr/e
siesta: 2 -117984.2156 -117982.7930 -117982.8797 1.6126 -4.6225
Dipole moment in unit cell = -0.0000 0.0000 -7.2968 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 3 -117982.8812 -117982.8481 -117982.8733 0.0347 -5.0825
Dipole moment in unit cell = -0.0000 0.0000 -7.3079 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 4 -117982.8813 -117982.8485 -117982.9327 0.0337 -5.0809
Dipole moment in unit cell = -0.0000 0.0000 -7.2951 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 5 -117982.8790 -117982.8524 -117982.9363 0.0294 -5.0813
Dipole moment in unit cell = -0.0000 0.0000 -7.3207 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 6 -117982.8787 -117982.8559 -117982.9413 0.0245 -5.0773
Dipole moment in unit cell = -0.0000 0.0000 -7.3967 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 7 -117982.8795 -117982.8649 -117982.9502 0.0168 -5.0676
Dipole moment in unit cell = -0.0000 0.0000 -7.4026 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 8 -117982.8807 -117982.8675 -117982.9517 0.0179 -5.0666
Dipole moment in unit cell = -0.0000 0.0000 -7.3429 D
Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e
siesta: 9 -117982.8794 -117982.8712 -117982.9546 0.0115 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2800 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 10 -117982.8791 -117982.8744 -117982.9586 0.0197 -5.0856
Dipole moment in unit cell = -0.0000 0.0000 -7.3116 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 11 -117982.8793 -117982.8748 -117982.9599 0.0128 -5.0823
Dipole moment in unit cell = -0.0000 0.0000 -7.3336 D
Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e
siesta: 12 -117982.8794 -117982.8745 -117982.9589 0.0062 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -7.3043 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 13 -117982.8788 -117982.8759 -117982.9598 0.0039 -5.0825
Dipole moment in unit cell = -0.0000 0.0000 -7.2983 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 14 -117982.8788 -117982.8763 -117982.9609 0.0030 -5.0833
Dipole moment in unit cell = -0.0000 0.0000 -7.3233 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 15 -117982.8785 -117982.8765 -117982.9612 0.0020 -5.0792
Dipole moment in unit cell = -0.0000 0.0000 -7.3207 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 16 -117982.8785 -117982.8766 -117982.9611 0.0015 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.3190 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 17 -117982.8785 -117982.8771 -117982.9616 0.0005 -5.0797
Dipole moment in unit cell = -0.0000 0.0000 -7.3166 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8771
siesta: Atomic forces (eV/Ang):
1 -0.017323 0.013058 -0.002572
2 -0.022942 -0.032090 -0.003541
3 -0.020396 0.094918 0.012516
4 -0.040869 -0.032230 -0.041659
5 -0.020238 0.014032 -0.009418
6 -0.002383 0.007166 0.009786
7 -0.023704 0.039974 0.065586
8 -0.021225 -0.008357 -0.025179
9 0.023195 0.030435 0.011620
10 0.045648 0.009411 -0.020289
11 -0.015099 0.005016 -0.000495
12 -0.029153 -0.008593 -0.037818
13 -0.012384 0.012370 0.004882
14 -0.018962 0.005869 0.001292
15 0.051631 -0.076462 0.010842
16 0.020785 -0.015666 0.101720
17 -0.013265 -0.047680 0.034434
18 0.017618 -0.019665 0.000756
19 -0.040985 -0.018081 -0.039724
20 -0.012440 0.002846 0.013631
21 0.035985 -0.007786 -0.023800
22 -0.039813 0.039849 0.002960
23 -0.021333 0.008388 -0.045543
24 0.051056 -0.005452 -0.002527
25 -0.007726 -0.017992 0.050156
26 0.010314 -0.004023 -0.002055
27 0.040909 -0.001041 -0.003104
28 -0.005423 0.002773 -0.017542
29 0.002690 0.019019 -0.005140
30 0.011754 0.003016 -0.007950
31 -0.004018 0.003529 0.007763
32 -0.071440 0.036213 -0.046806
33 0.002454 0.010056 0.000781
34 0.043755 0.008426 -0.075049
35 0.006239 0.005125 0.019989
36 -0.056168 -0.060701 -0.001098
37 -0.014154 -0.083474 -0.033985
38 0.024751 0.016438 0.010011
39 -0.015271 0.018778 0.008232
40 -0.003180 0.010549 0.001676
41 -0.008210 0.002480 0.031981
42 -0.020944 -0.009963 -0.011322
43 0.013632 -0.015270 0.001423
44 -0.007549 0.004913 0.032551
45 0.001365 0.001816 -0.000067
46 -0.074440 0.005746 0.013906
47 0.008370 0.009951 -0.007498
48 -0.018065 -0.076365 0.009856
49 -0.036728 -0.064422 -0.769488
50 0.013907 0.014160 0.279033
51 -0.004054 0.132363 0.443592
52 -0.011713 0.009873 0.289998
53 0.031748 0.069105 0.376654
54 -0.000668 -0.045177 0.279448
55 0.054634 0.129649 0.552341
56 0.012897 -0.067979 0.515568
57 -0.014358 0.160523 0.630685
58 0.172166 0.018783 0.080026
59 -0.039605 0.099053 0.495853
60 -0.122772 -0.152947 0.736916
61 -0.020764 0.028905 0.097343
62 -0.086001 0.084623 0.121637
63 -0.011887 0.010655 0.160169
64 0.053340 0.065073 0.013331
65 0.038315 0.033305 0.106139
66 0.051868 0.029126 -0.078181
67 0.047135 -0.122091 -0.086184
68 0.022337 0.054175 -0.008826
69 0.033786 -0.126531 -0.130401
70 0.007341 0.108705 -0.096696
71 -0.101803 -0.132861 -0.221314
72 -0.028489 -0.004440 -0.010036
73 0.008370 0.007502 -0.051640
74 0.022866 -0.002668 0.007920
75 0.003282 0.007374 -0.058564
76 -0.004572 0.008667 -0.025574
77 -0.006889 0.005270 -0.056408
78 -0.009906 0.002351 -0.007980
79 -0.007192 0.022209 0.012986
80 -0.007345 -0.018905 0.007267
81 0.000569 0.025937 0.028559
82 -0.000750 -0.016557 0.015694
83 0.004286 0.018889 0.011295
84 0.008675 -0.009924 -0.004684
85 0.000264 0.020776 0.098466
86 0.002956 0.045401 0.070079
87 0.002721 0.029228 0.111233
88 0.004914 0.040780 0.087784
89 -0.005175 0.023232 0.109328
90 -0.010452 0.047085 0.102952
91 0.007544 -0.021409 -0.109905
92 0.002842 -0.009773 -0.103265
93 -0.006585 -0.024940 -0.117069
94 -0.007125 -0.013406 -0.102639
95 -0.001621 -0.020734 -0.108248
96 0.003928 -0.005361 -0.094260
97 -0.001086 0.024798 0.151634
98 -0.001097 0.019213 0.157173
99 -0.000255 0.026854 0.155798
100 -0.000083 0.019952 0.160118
101 0.001877 0.024301 0.151828
102 0.002758 0.017846 0.158101
103 0.003295 -0.015814 0.019198
104 0.003809 -0.019151 0.012716
105 -0.001083 -0.016364 0.013594
106 -0.001673 -0.019466 0.009394
107 -0.002084 -0.014901 0.017470
108 -0.001077 -0.018374 0.015933
109 0.000135 -0.171857 -0.166794
110 -0.000142 -0.168874 -0.170643
111 0.001509 -0.170373 -0.168056
112 0.001199 -0.167799 -0.171636
113 -0.002644 -0.170405 -0.168748
114 -0.001803 -0.168074 -0.172500
115 0.000108 0.067352 -0.204623
116 -0.001493 0.072320 -0.203762
117 -0.001984 0.066544 -0.201662
118 -0.001588 0.070744 -0.203050
119 0.001666 0.064723 -0.203728
120 0.001260 0.071538 -0.202396
121 -0.000161 0.067919 -0.342344
122 -0.000138 0.066017 -0.339082
123 0.000577 0.069017 -0.336276
124 0.000579 0.066784 -0.335554
125 -0.000479 0.067196 -0.349805
126 -0.000244 0.064817 -0.350184
127 -0.000056 -0.030009 -0.205640
128 0.000083 -0.030680 -0.207852
129 0.000119 -0.030774 -0.210551
130 -0.000025 -0.031065 -0.210090
131 -0.000060 -0.028873 -0.197294
132 -0.000128 -0.028944 -0.196275
133 -0.042771 -0.041354 0.003282
----------------------------------------
Tot -0.243894 -0.001291 -0.897197
----------------------------------------
Max 0.769488
Res 0.116266 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.101720 constrained
Stress-tensor-Voigt (kbar): -18.27 -17.14 -8.72 -0.08 -0.52 -0.04
(Free)E + p*V (eV/cell) -117934.2854
Target enthalpy (eV/cell) -117982.9617
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.077 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.767 1.806 -0.019 1.713 1.807 1.721 -0.094 -0.098 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.655 1.879 1.670 -0.082 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.788 1.875 -0.048 1.702 1.802 1.729 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.750 1.853 -0.029 1.666 1.895 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.012 1.715 1.835 1.688 -0.087 -0.100 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.735 1.850 -0.026 1.655 1.898 1.620 -0.076 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.787 1.796 -0.013 1.681 1.846 1.716 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.805 1.860 -0.043 1.757 1.750 1.752 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.745 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.800 1.872 -0.048 1.720 1.809 1.730 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.813 1.859 -0.042 1.752 1.760 1.761 -0.098 -0.109 -0.104
0.006 0.008 0.006 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.741 1.757 1.748 -0.097 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.800 1.857 -0.040 1.752 1.762 1.740 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.747 1.755 1.740 -0.097 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.771 1.822 -0.025 1.770 1.709 1.759 -0.101 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.046 1.739 1.819 1.732 -0.106 -0.114 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.809 1.855 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.757 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.761 1.752 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.356 0.224 1.966 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.138 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.161 0.415 0.225 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.003 0.003 0.009 0.234 0.180 0.205
16 11.130 0.318 0.247 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.217 0.230 0.232
17 11.136 0.333 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.309 0.255 1.952 1.978 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.135 0.328 0.245 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.130 0.315 0.247 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.138 0.100 0.401 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.251 0.241 0.232
23 11.140 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.156 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.169 0.224
37 11.189 0.279 0.290 1.977 1.979 1.968 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.179 0.361 0.223 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.228
39 11.185 0.351 0.235 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.224 0.242
40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
41 11.186 0.355 0.228 1.976 1.977 1.974 1.978 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.373 0.218 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.223 0.236
44 11.187 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.189 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.222 0.234
46 11.188 0.380 0.215 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.220 0.227
47 11.202 0.388 0.210 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.238
48 11.168 0.330 0.245 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.225 0.222
61 11.172 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.140 0.477 0.034 0.173 0.280 0.155 0.122 0.061 0.142
0.153 0.128 0.112 0.144 0.159
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 42. Mean atomic displacement = 0.0074
* Maximum dynamic memory allocated = 1611 MB
siesta: ==============================
Begin CG move = 117
==============================
outcoor: Atomic coordinates (fractional):
0.48522269 0.42038693 0.37792679 1 1 O
0.48220670 0.91990814 0.37401463 1 2 O
0.98590442 0.15479727 0.38223941 1 3 O
0.99242081 0.64868492 0.37477737 1 4 O
0.65372563 0.16909412 0.37595315 1 5 O
0.64170188 0.67657207 0.38239351 1 6 O
0.82615098 0.42389268 0.38085947 1 7 O
0.82079304 0.91086831 0.37622414 1 8 O
0.14374546 0.43185147 0.37563179 1 9 O
0.14947374 0.91126626 0.37598502 1 10 O
0.31543346 0.17065940 0.37582379 1 11 O
0.30685110 0.66120637 0.37657859 1 12 O
0.65164549 0.33761643 0.36789453 2 13 Zn
0.65060606 0.83656050 0.36585656 2 14 Zn
0.99437077 0.31947374 0.38428423 2 15 Zn
0.98484961 0.82759332 0.36552631 2 16 Zn
0.31790188 0.33828165 0.36725163 2 17 Zn
0.31790909 0.83019979 0.36682853 2 18 Zn
0.48431472 0.08830532 0.36570159 2 19 Zn
0.48524316 0.58716134 0.36793522 2 20 Zn
0.15165320 0.07898922 0.36758267 2 21 Zn
-0.06878517 0.49355033 0.34849061 2 22 Zn
0.81864948 0.07934007 0.36770888 2 23 Zn
0.80714816 0.59763070 0.38907722 2 24 Zn
0.64653911 0.33488281 0.32439889 1 25 O
0.65301097 0.83004510 0.32297603 1 26 O
0.97919704 0.34351924 0.32419664 1 27 O
0.98459293 0.83714539 0.32266373 1 28 O
0.31788300 0.33699802 0.32361904 1 29 O
0.31554451 0.82978890 0.32291990 1 30 O
0.48402296 0.08353181 0.32204116 1 31 O
0.48542608 0.58635924 0.32412240 1 32 O
0.14985558 0.08842593 0.32351704 1 33 O
0.14610384 0.58354257 0.32706501 1 34 O
0.81849150 0.08786927 0.32353591 1 35 O
0.82547390 0.57916228 0.31952470 1 36 O
0.80602089 0.40562664 0.30692414 2 37 Zn
0.81668392 0.92134177 0.30957189 2 38 Zn
0.15109285 0.41333479 0.30940178 2 39 Zn
0.15246018 0.92153085 0.30963600 2 40 Zn
0.48352010 0.42052087 0.30964066 2 41 Zn
0.48391947 0.91335307 0.30973485 2 42 Zn
0.65065136 0.16955132 0.30930277 2 43 Zn
0.65270909 0.66328063 0.30912074 2 44 Zn
0.31777148 0.17059787 0.30925399 2 45 Zn
0.31711000 0.66347881 0.30927555 2 46 Zn
0.98413093 0.17231165 0.30970153 2 47 Zn
0.98598678 0.67582037 0.30752022 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15956731 0.58569617 0.36663515 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 118
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2779 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8853 -117982.8893 -117982.9739 0.0206 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -9.4145 D
Electric field for dipole correction = 0.000000 -0.000000 0.002602 Ry/Bohr/e
siesta: 2 -117983.4773 -117982.8148 -117982.9002 0.7834 -4.6542
Dipole moment in unit cell = -0.0000 0.0000 -7.3680 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 3 -117982.8846 -117982.8879 -117982.9709 0.0196 -5.0719
Dipole moment in unit cell = -0.0000 0.0000 -7.3788 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 4 -117982.8846 -117982.8875 -117982.9709 0.0192 -5.0711
Dipole moment in unit cell = -0.0000 0.0000 -7.3258 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 5 -117982.8836 -117982.8877 -117982.9709 0.0178 -5.0776
Dipole moment in unit cell = -0.0000 0.0000 -7.2790 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 6 -117982.8832 -117982.8870 -117982.9711 0.0143 -5.0841
Dipole moment in unit cell = -0.0000 0.0000 -7.2776 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117982.8834 -117982.8857 -117982.9705 0.0107 -5.0851
Dipole moment in unit cell = -0.0000 0.0000 -7.2746 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 8 -117982.8830 -117982.8849 -117982.9695 0.0083 -5.0847
Dipole moment in unit cell = -0.0000 0.0000 -7.3097 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 9 -117982.8825 -117982.8828 -117982.9677 0.0076 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -7.3182 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 10 -117982.8828 -117982.8823 -117982.9671 0.0047 -5.0780
Dipole moment in unit cell = -0.0000 0.0000 -7.3238 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 11 -117982.8827 -117982.8819 -117982.9664 0.0022 -5.0766
Dipole moment in unit cell = -0.0000 0.0000 -7.3282 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 12 -117982.8829 -117982.8818 -117982.9662 0.0028 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.3194 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 13 -117982.8828 -117982.8818 -117982.9660 0.0023 -5.0781
Dipole moment in unit cell = -0.0000 0.0000 -7.3072 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 14 -117982.8827 -117982.8819 -117982.9661 0.0017 -5.0801
Dipole moment in unit cell = -0.0000 0.0000 -7.3105 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 15 -117982.8827 -117982.8819 -117982.9663 0.0010 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.3092 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 16 -117982.8827 -117982.8821 -117982.9665 0.0012 -5.0797
Dipole moment in unit cell = -0.0000 0.0000 -7.3165 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 17 -117982.8827 -117982.8821 -117982.9665 0.0008 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -7.3130 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 18 -117982.8826 -117982.8821 -117982.9665 0.0004 -5.0791
Dipole moment in unit cell = -0.0000 0.0000 -7.3119 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8821
siesta: Atomic forces (eV/Ang):
1 -0.008831 -0.008836 -0.000173
2 0.000433 -0.010705 0.007315
3 -0.024197 -0.116243 -0.031443
4 -0.005895 -0.044392 -0.073260
5 -0.027401 0.000488 -0.001422
6 0.008238 -0.008182 -0.006467
7 0.057174 -0.012458 0.037162
8 0.000518 0.017949 -0.002306
9 -0.007520 -0.036327 0.018260
10 0.030349 0.027291 -0.006852
11 -0.010216 -0.003978 0.018560
12 -0.034244 -0.013974 -0.037556
13 0.018696 0.025242 0.025441
14 -0.009918 -0.037718 0.001136
15 -0.021090 0.209676 -0.027514
16 0.002949 0.022637 -0.004083
17 0.000936 0.056599 -0.013059
18 -0.024339 -0.054415 -0.022666
19 -0.011626 0.005830 -0.014013
20 0.015319 0.037979 -0.016540
21 -0.025473 -0.013571 -0.010294
22 0.195340 -0.020591 0.008435
23 -0.000777 0.015459 -0.010216
24 -0.062792 0.004457 0.049734
25 -0.027592 -0.010147 0.026079
26 -0.002662 0.026204 -0.018395
27 -0.018167 0.004723 0.011889
28 0.013299 -0.057847 0.048111
29 -0.009881 -0.003287 0.003629
30 -0.013835 0.025624 -0.002445
31 -0.008206 -0.005762 -0.008996
32 -0.058491 0.035556 -0.021032
33 0.005396 0.005371 -0.007871
34 -0.024889 -0.045248 -0.019003
35 0.011802 0.003851 0.023582
36 -0.065892 -0.062741 -0.031065
37 0.034210 -0.152952 0.022198
38 0.000621 -0.003865 0.005123
39 0.029538 0.002608 0.001224
40 0.002144 -0.002591 0.003916
41 0.004474 0.015203 0.021045
42 0.013263 -0.008378 -0.015682
43 -0.004242 0.010490 -0.007675
44 -0.025649 -0.003502 0.024051
45 -0.004851 0.003360 -0.013636
46 0.045695 0.027758 -0.026212
47 0.000344 -0.013258 -0.013380
48 -0.050419 -0.107945 0.016523
49 -0.033195 -0.066451 -0.802456
50 0.007377 0.021199 0.272512
51 -0.008068 0.129133 0.438251
52 -0.006915 0.017827 0.283227
53 0.038892 0.062573 0.382032
54 0.002543 -0.040913 0.279323
55 0.057123 0.132320 0.559062
56 0.017040 -0.068674 0.514605
57 -0.016069 0.165508 0.635393
58 0.166346 0.009669 0.067992
59 -0.038571 0.098494 0.502280
60 -0.122612 -0.150557 0.726040
61 -0.020229 0.023324 0.097428
62 -0.085684 0.094094 0.123071
63 -0.014292 0.009830 0.160675
64 0.048060 0.069373 0.022538
65 0.040589 0.029749 0.107399
66 0.056693 0.033329 -0.077424
67 0.046971 -0.120599 -0.082531
68 0.019783 0.047416 -0.004268
69 0.043775 -0.127031 -0.136832
70 0.007330 0.106275 -0.084936
71 -0.113184 -0.134137 -0.229551
72 -0.025672 -0.005560 -0.007538
73 0.008092 0.009000 -0.052360
74 0.022294 -0.005174 0.007882
75 0.003820 0.007991 -0.058678
76 -0.003505 0.008012 -0.028086
77 -0.007035 0.006464 -0.057420
78 -0.010389 0.001125 -0.011854
79 -0.007100 0.021598 0.011809
80 -0.006380 -0.017608 0.004410
81 -0.000508 0.025575 0.029263
82 -0.001071 -0.016483 0.013390
83 0.005265 0.018525 0.012155
84 0.008110 -0.009510 -0.006505
85 0.000469 0.020165 0.098427
86 0.004087 0.045620 0.071638
87 0.002537 0.029304 0.111651
88 0.004539 0.040863 0.090104
89 -0.005187 0.022761 0.109173
90 -0.011226 0.047464 0.103982
91 0.008126 -0.020411 -0.109139
92 0.003161 -0.010342 -0.102179
93 -0.006484 -0.024689 -0.117851
94 -0.007062 -0.013872 -0.101660
95 -0.002285 -0.019918 -0.107640
96 0.003542 -0.005990 -0.093779
97 -0.001011 0.024796 0.151481
98 -0.000979 0.019087 0.156581
99 -0.000336 0.027042 0.155749
100 -0.000364 0.019800 0.159843
101 0.001922 0.024400 0.151897
102 0.002901 0.017695 0.157860
103 0.003253 -0.015844 0.019235
104 0.003792 -0.018963 0.012484
105 -0.000941 -0.016461 0.013383
106 -0.001579 -0.019289 0.009040
107 -0.002214 -0.015025 0.017156
108 -0.001132 -0.018195 0.015594
109 0.000068 -0.171968 -0.166724
110 -0.000266 -0.168749 -0.170397
111 0.001556 -0.170446 -0.167917
112 0.001308 -0.167694 -0.171306
113 -0.002622 -0.170479 -0.168631
114 -0.001782 -0.167908 -0.172412
115 0.000221 0.067340 -0.204650
116 -0.001429 0.072284 -0.203613
117 -0.002061 0.066527 -0.201718
118 -0.001643 0.070710 -0.202917
119 0.001631 0.064734 -0.203654
120 0.001256 0.071444 -0.202155
121 -0.000139 0.067893 -0.342357
122 -0.000096 0.065979 -0.339150
123 0.000584 0.069009 -0.336279
124 0.000572 0.066744 -0.335640
125 -0.000480 0.067178 -0.349837
126 -0.000274 0.064795 -0.350288
127 -0.000059 -0.030001 -0.205555
128 0.000089 -0.030670 -0.207762
129 0.000121 -0.030762 -0.210463
130 -0.000023 -0.031048 -0.210003
131 -0.000062 -0.028866 -0.197209
132 -0.000135 -0.028932 -0.196187
133 0.012478 0.019133 -0.011798
----------------------------------------
Tot -0.012394 -0.112613 -1.035130
----------------------------------------
Max 0.802456
Res 0.117744 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.209676 constrained
Stress-tensor-Voigt (kbar): -18.30 -17.26 -8.72 -0.15 -0.49 0.01
(Free)E + p*V (eV/cell) -117934.1414
Target enthalpy (eV/cell) -117982.9666
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.881 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.650 1.912 1.634 -0.070 -0.133 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.769 1.806 -0.020 1.714 1.807 1.723 -0.095 -0.098 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.737 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.655 1.879 1.669 -0.082 -0.127 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.048 1.701 1.800 1.729 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.895 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.716 1.834 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.745 1.846 -0.025 1.678 1.882 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.849 -0.026 1.655 1.900 1.621 -0.075 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.787 1.795 -0.013 1.681 1.847 1.715 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.758 1.749 1.751 -0.102 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.757 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.872 -0.047 1.720 1.808 1.729 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.811 1.859 -0.042 1.751 1.761 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.805 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.039 1.741 1.757 1.748 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.799 1.857 -0.040 1.751 1.763 1.740 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.747 1.755 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.773 1.821 -0.024 1.771 1.710 1.759 -0.102 -0.086 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.045 1.740 1.816 1.732 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.775 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.770 1.757 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.760 1.752 1.759 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.355 0.224 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.137 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.161 0.414 0.226 1.967 1.982 1.968 1.989 1.963 0.011
0.006 0.004 0.003 0.009 0.234 0.180 0.205
16 11.131 0.321 0.246 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.333 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.308 0.255 1.952 1.978 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.131 0.317 0.246 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.102 0.402 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.158 0.430 0.215 1.970 1.986 1.969 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.170 0.224
37 11.190 0.278 0.291 1.977 1.979 1.968 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.178 0.361 0.223 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.183 0.349 0.236 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.223 0.242
40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.236
44 11.186 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.185 0.376 0.217 1.978 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.203 0.388 0.210 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.238
48 11.167 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.225 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.476 0.034 0.173 0.279 0.155 0.122 0.061 0.141
0.153 0.129 0.113 0.143 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1613 MB
siesta: ==============================
Begin CG move = 118
==============================
outcoor: Atomic coordinates (fractional):
0.48531375 0.42037140 0.37792607 1 1 O
0.48225708 0.91992335 0.37401453 1 2 O
0.98589799 0.15465831 0.38222457 1 3 O
0.99252151 0.64870059 0.37480839 1 4 O
0.65373396 0.16910907 0.37596453 1 5 O
0.64174394 0.67652980 0.38237699 1 6 O
0.82632155 0.42389419 0.38080358 1 7 O
0.82079697 0.91089257 0.37625631 1 8 O
0.14375060 0.43181723 0.37563184 1 9 O
0.14943465 0.91128885 0.37600249 1 10 O
0.31543401 0.17069894 0.37582531 1 11 O
0.30697830 0.66123800 0.37662155 1 12 O
0.65174840 0.33763401 0.36789115 2 13 Zn
0.65064448 0.83651246 0.36585664 2 14 Zn
0.99426519 0.31957056 0.38426902 2 15 Zn
0.98480868 0.82763283 0.36550798 2 16 Zn
0.31794185 0.33839025 0.36723424 2 17 Zn
0.31786389 0.83020372 0.36683527 2 18 Zn
0.48434745 0.08832643 0.36571143 2 19 Zn
0.48529395 0.58717827 0.36792396 2 20 Zn
0.15161858 0.07898462 0.36758315 2 21 Zn
-0.06823426 0.49358612 0.34847124 2 22 Zn
0.81863701 0.07932834 0.36772191 2 23 Zn
0.80710313 0.59758995 0.38908401 2 24 Zn
0.64652328 0.33494380 0.32438163 1 25 O
0.65297848 0.83007747 0.32296472 1 26 O
0.97908194 0.34347096 0.32419098 1 27 O
0.98461049 0.83715679 0.32271174 1 28 O
0.31788453 0.33695170 0.32361799 1 29 O
0.31548431 0.82979262 0.32292794 1 30 O
0.48401790 0.08353180 0.32203554 1 31 O
0.48544290 0.58635165 0.32413537 1 32 O
0.14984980 0.08840579 0.32350790 1 33 O
0.14590137 0.58342510 0.32711400 1 34 O
0.81845444 0.08784292 0.32354023 1 35 O
0.82553165 0.57929175 0.31953671 1 36 O
0.80605082 0.40590941 0.30694778 2 37 Zn
0.81665275 0.92132629 0.30957016 2 38 Zn
0.15112471 0.41327230 0.30940035 2 39 Zn
0.15245646 0.92151904 0.30963532 2 40 Zn
0.48352429 0.42052367 0.30963469 2 41 Zn
0.48393665 0.91336830 0.30973541 2 42 Zn
0.65063301 0.16961070 0.30929867 2 43 Zn
0.65269684 0.66327571 0.30911766 2 44 Zn
0.31776024 0.17057600 0.30924701 2 45 Zn
0.31724733 0.66350020 0.30926708 2 46 Zn
0.98409164 0.17228119 0.30969880 2 47 Zn
0.98595572 0.67603228 0.30752049 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15970835 0.58578936 0.36667262 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 119
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3174 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8833 -117982.8800 -117982.9645 0.0046 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -6.9331 D
Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e
siesta: 2 -117982.9277 -117982.8851 -117982.9695 0.0603 -5.1009
Dipole moment in unit cell = -0.0000 0.0000 -7.3073 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 3 -117982.8831 -117982.8803 -117982.9719 0.0017 -5.0804
Dipole moment in unit cell = -0.0000 0.0000 -7.3056 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 4 -117982.8831 -117982.8804 -117982.9650 0.0017 -5.0805
Dipole moment in unit cell = -0.0000 0.0000 -7.3180 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 5 -117982.8830 -117982.8806 -117982.9653 0.0021 -5.0787
Dipole moment in unit cell = -0.0000 0.0000 -7.3220 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 6 -117982.8830 -117982.8811 -117982.9656 0.0010 -5.0781
Dipole moment in unit cell = -0.0000 0.0000 -7.3201 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 7 -117982.8830 -117982.8812 -117982.9656 0.0009 -5.0784
Dipole moment in unit cell = -0.0000 0.0000 -7.3165 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 8 -117982.8831 -117982.8821 -117982.9666 0.0013 -5.0794
Dipole moment in unit cell = -0.0000 0.0000 -7.3156 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 9 -117982.8830 -117982.8824 -117982.9667 0.0006 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.3119 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 10 -117982.8830 -117982.8826 -117982.9670 0.0005 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.3139 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8826
siesta: Atomic forces (eV/Ang):
1 -0.010928 -0.003724 -0.001268
2 -0.003890 -0.015624 0.005219
3 -0.022552 -0.068839 -0.021115
4 -0.012694 -0.041029 -0.065976
5 -0.025950 0.003241 -0.002594
6 0.005964 -0.004989 -0.002614
7 0.039864 -0.000027 0.042691
8 -0.003883 0.011994 -0.007315
9 -0.000046 -0.018811 0.016044
10 0.032799 0.022754 -0.009644
11 -0.011028 -0.001744 0.014523
12 -0.032092 -0.011830 -0.036762
13 0.010806 0.022670 0.021017
14 -0.011248 -0.028438 0.000594
15 -0.006695 0.148126 -0.017872
16 0.007047 0.010756 0.020491
17 -0.002926 0.030661 -0.007637
18 -0.015446 -0.046709 -0.017444
19 -0.019082 0.000002 -0.020468
20 0.009928 0.028475 -0.010254
21 -0.010480 -0.012110 -0.014252
22 0.138348 -0.005618 0.005517
23 -0.005947 0.014226 -0.019424
24 -0.036865 0.002878 0.037926
25 -0.023483 -0.010927 0.030457
26 -0.000435 0.019182 -0.014796
27 -0.003931 0.004206 0.009297
28 0.008946 -0.045272 0.034543
29 -0.006873 0.001991 0.002340
30 -0.007860 0.020263 -0.003902
31 -0.007433 -0.003943 -0.005209
32 -0.060583 0.036134 -0.026135
33 0.004747 0.006337 -0.005893
34 -0.005527 -0.032031 -0.036014
35 0.010616 0.004587 0.021969
36 -0.063183 -0.063451 -0.023641
37 0.024751 -0.135695 0.011656
38 0.005567 0.000542 0.006527
39 0.018992 0.006526 0.002473
40 0.000595 0.000543 0.003092
41 0.001825 0.013332 0.022998
42 0.005764 -0.008396 -0.015319
43 0.000462 0.007770 -0.004012
44 -0.021245 -0.001394 0.025511
45 -0.002909 0.002304 -0.010685
46 0.016846 0.021304 -0.015212
47 0.002733 -0.007784 -0.012072
48 -0.040042 -0.101114 0.015376
49 -0.034000 -0.066687 -0.794982
50 0.008410 0.019660 0.273814
51 -0.006979 0.130046 0.439605
52 -0.007637 0.016019 0.284682
53 0.037189 0.063996 0.381177
54 0.001848 -0.042052 0.279503
55 0.056615 0.131996 0.557862
56 0.015910 -0.068261 0.514787
57 -0.015767 0.164605 0.634454
58 0.167752 0.011464 0.070510
59 -0.038870 0.098683 0.501088
60 -0.122490 -0.151113 0.728871
61 -0.020327 0.024638 0.097266
62 -0.085892 0.091868 0.122923
63 -0.013647 0.010053 0.160334
64 0.049479 0.068126 0.020493
65 0.039937 0.030672 0.106917
66 0.055540 0.032320 -0.077346
67 0.047123 -0.121079 -0.083566
68 0.020435 0.049111 -0.005383
69 0.041264 -0.126900 -0.135375
70 0.007253 0.107022 -0.087323
71 -0.110430 -0.133737 -0.227895
72 -0.026292 -0.005300 -0.008218
73 0.008183 0.008466 -0.052309
74 0.022466 -0.004466 0.007981
75 0.003581 0.007763 -0.058773
76 -0.003832 0.008207 -0.027278
77 -0.006972 0.006081 -0.057205
78 -0.010212 0.001449 -0.010671
79 -0.007152 0.021908 0.012118
80 -0.006649 -0.018023 0.005229
81 -0.000187 0.025752 0.029058
82 -0.000938 -0.016556 0.014110
83 0.005005 0.018726 0.011785
84 0.008218 -0.009715 -0.006004
85 0.000386 0.020339 0.098419
86 0.003832 0.045530 0.071163
87 0.002598 0.029322 0.111506
88 0.004609 0.040843 0.089370
89 -0.005160 0.022898 0.109232
90 -0.011045 0.047382 0.103640
91 0.007974 -0.020661 -0.109414
92 0.003092 -0.010154 -0.102516
93 -0.006507 -0.024827 -0.117709
94 -0.007089 -0.013698 -0.101950
95 -0.002114 -0.020151 -0.107844
96 0.003647 -0.005775 -0.093966
97 -0.001041 0.024784 0.151494
98 -0.001018 0.019097 0.156748
99 -0.000299 0.026970 0.155736
100 -0.000312 0.019834 0.159927
101 0.001886 0.024366 0.151844
102 0.002869 0.017726 0.157942
103 0.003248 -0.015805 0.019232
104 0.003800 -0.019024 0.012544
105 -0.000976 -0.016405 0.013449
106 -0.001603 -0.019346 0.009127
107 -0.002167 -0.014962 0.017237
108 -0.001119 -0.018253 0.015702
109 0.000087 -0.171923 -0.166723
110 -0.000236 -0.168784 -0.170451
111 0.001546 -0.170402 -0.167926
112 0.001284 -0.167724 -0.171363
113 -0.002630 -0.170435 -0.168622
114 -0.001787 -0.167947 -0.172418
115 0.000193 0.067339 -0.204626
116 -0.001445 0.072298 -0.203627
117 -0.002044 0.066525 -0.201688
118 -0.001632 0.070720 -0.202934
119 0.001638 0.064726 -0.203662
120 0.001264 0.071469 -0.202195
121 -0.000145 0.067843 -0.342597
122 -0.000107 0.065926 -0.339381
123 0.000578 0.068958 -0.336528
124 0.000575 0.066698 -0.335867
125 -0.000488 0.067116 -0.350074
126 -0.000267 0.064734 -0.350511
127 -0.000059 -0.029957 -0.205242
128 0.000089 -0.030627 -0.207441
129 0.000121 -0.030718 -0.210150
130 -0.000023 -0.031006 -0.209683
131 -0.000062 -0.028823 -0.196895
132 -0.000135 -0.028889 -0.195865
133 -0.004274 0.000826 -0.009156
----------------------------------------
Tot -0.061185 -0.085978 -1.009739
----------------------------------------
Max 0.794982
Res 0.116756 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.148126 constrained
Stress-tensor-Voigt (kbar): -18.29 -17.22 -8.71 -0.13 -0.49 -0.00
(Free)E + p*V (eV/cell) -117934.2019
Target enthalpy (eV/cell) -117982.9671
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.751 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.881 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.650 1.912 1.634 -0.071 -0.133 -0.081
0.007 0.005 0.004 0.005 0.007
4 6.768 1.806 -0.019 1.714 1.807 1.722 -0.095 -0.098 -0.094
0.007 0.006 0.004 0.003 0.005
5 6.737 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.655 1.879 1.669 -0.082 -0.127 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.786 1.876 -0.048 1.701 1.800 1.729 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.895 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.716 1.834 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.745 1.846 -0.025 1.678 1.882 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.026 1.655 1.899 1.621 -0.076 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.787 1.795 -0.013 1.681 1.847 1.716 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.805 1.860 -0.043 1.758 1.749 1.751 -0.101 -0.108 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.872 -0.047 1.720 1.808 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.811 1.859 -0.042 1.751 1.761 1.759 -0.098 -0.109 -0.104
0.006 0.008 0.006 0.008 0.007
29 6.805 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.793 1.857 -0.038 1.741 1.757 1.748 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.800 1.857 -0.040 1.751 1.763 1.740 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.747 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.772 1.821 -0.025 1.771 1.710 1.759 -0.102 -0.086 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.045 1.740 1.817 1.732 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.856 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.819 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.767 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.756 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.770 1.757 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.760 1.752 1.759 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.356 0.224 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.137 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.161 0.415 0.226 1.967 1.982 1.968 1.989 1.963 0.011
0.006 0.004 0.003 0.009 0.234 0.180 0.205
16 11.131 0.320 0.246 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.333 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.308 0.255 1.952 1.978 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.135 0.327 0.245 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.130 0.317 0.246 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.140 0.101 0.402 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.158 0.430 0.215 1.970 1.986 1.969 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.170 0.224
37 11.190 0.278 0.291 1.977 1.979 1.968 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.179 0.361 0.223 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
39 11.184 0.349 0.236 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.223 0.242
40 11.181 0.363 0.221 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.229
41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.236
42 11.179 0.367 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.223 0.236
44 11.186 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.186 0.377 0.217 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.235 0.219 0.227
47 11.203 0.388 0.210 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.007 0.225 0.229 0.238
48 11.167 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.225 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.232
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.171 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.177 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.476 0.034 0.173 0.280 0.155 0.122 0.061 0.141
0.153 0.129 0.113 0.143 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 43. Mean atomic displacement = 0.0056
* Maximum dynamic memory allocated = 1616 MB
siesta: ==============================
Begin CG move = 119
==============================
outcoor: Atomic coordinates (fractional):
0.48503162 0.42038731 0.37792613 1 1 O
0.48211464 0.91980217 0.37402143 1 2 O
0.98577035 0.15460613 0.38223230 1 3 O
0.99220567 0.64843913 0.37465155 1 4 O
0.65355029 0.16909187 0.37593459 1 5 O
0.64168330 0.67660134 0.38241229 1 6 O
0.82617481 0.42389052 0.38098884 1 7 O
0.82076321 0.91090154 0.37617172 1 8 O
0.14373828 0.43179424 0.37565221 1 9 O
0.14973360 0.91136069 0.37594931 1 10 O
0.31536293 0.17059690 0.37584030 1 11 O
0.30647774 0.66109919 0.37647410 1 12 O
0.65157608 0.33771710 0.36792591 2 13 Zn
0.65048346 0.83646901 0.36585722 2 14 Zn
0.99446978 0.32015576 0.38428177 2 15 Zn
0.98494901 0.82759937 0.36557702 2 16 Zn
0.31782984 0.33830424 0.36726517 2 17 Zn
0.31787189 0.82993860 0.36679721 2 18 Zn
0.48415016 0.08827707 0.36566226 2 19 Zn
0.48523796 0.58729471 0.36793721 2 20 Zn
0.15163326 0.07892903 0.36756381 2 21 Zn
-0.06864749 0.49347162 0.34852359 2 22 Zn
0.81862856 0.07943373 0.36766662 2 23 Zn
0.80697520 0.59770103 0.38911658 2 24 Zn
0.64641172 0.33474129 0.32446090 1 25 O
0.65305172 0.83010685 0.32297228 1 26 O
0.97932630 0.34360693 0.32421610 1 27 O
0.98462601 0.83688206 0.32264357 1 28 O
0.31783747 0.33707094 0.32362343 1 29 O
0.31557538 0.82989495 0.32290416 1 30 O
0.48398271 0.08351022 0.32204202 1 31 O
0.48502026 0.58656741 0.32407164 1 32 O
0.14989335 0.08848762 0.32352176 1 33 O
0.14633996 0.58352433 0.32695340 1 34 O
0.81860829 0.08792967 0.32355819 1 35 O
0.82499681 0.57864125 0.31947842 1 36 O
0.80613741 0.40450451 0.30690737 2 37 Zn
0.81676087 0.92136547 0.30958255 2 38 Zn
0.15117035 0.41345422 0.30940686 2 39 Zn
0.15246891 0.92154966 0.30964087 2 40 Zn
0.48352605 0.42059017 0.30967804 2 41 Zn
0.48393294 0.91328668 0.30971454 2 42 Zn
0.65067886 0.16951438 0.30930313 2 43 Zn
0.65259107 0.66327957 0.30915746 2 44 Zn
0.31776813 0.17063977 0.30924970 2 45 Zn
0.31703271 0.66356691 0.30926746 2 46 Zn
0.98420081 0.17230979 0.30968976 2 47 Zn
0.98577502 0.67498258 0.30753950 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15935141 0.58557594 0.36657328 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 120
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2347 D
Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8899 -117982.8960 -117982.9804 0.0189 -5.0781
Dipole moment in unit cell = -0.0000 0.0000 -9.4483 D
Electric field for dipole correction = 0.000000 -0.000000 0.002612 Ry/Bohr/e
siesta: 2 -117983.3792 -117982.8320 -117982.9182 0.9504 -4.6981
Dipole moment in unit cell = -0.0000 0.0000 -7.3290 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 3 -117982.8899 -117982.8945 -117982.9530 0.0180 -5.0702
Dipole moment in unit cell = -0.0000 0.0000 -7.3365 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 4 -117982.8900 -117982.8943 -117982.9784 0.0177 -5.0700
Dipole moment in unit cell = -0.0000 0.0000 -7.2895 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 5 -117982.8894 -117982.8941 -117982.9780 0.0155 -5.0776
Dipole moment in unit cell = -0.0000 0.0000 -7.2506 D
Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e
siesta: 6 -117982.8898 -117982.8926 -117982.9771 0.0107 -5.0851
Dipole moment in unit cell = -0.0000 0.0000 -7.2827 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 7 -117982.8900 -117982.8911 -117982.9760 0.0083 -5.0820
Dipole moment in unit cell = -0.0000 0.0000 -7.2904 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 8 -117982.8896 -117982.8903 -117982.9743 0.0089 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -7.2972 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 9 -117982.8889 -117982.8892 -117982.9735 0.0056 -5.0773
Dipole moment in unit cell = -0.0000 0.0000 -7.3122 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 10 -117982.8890 -117982.8885 -117982.9734 0.0024 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.3091 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 11 -117982.8889 -117982.8882 -117982.9727 0.0022 -5.0755
Dipole moment in unit cell = -0.0000 0.0000 -7.2993 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 12 -117982.8889 -117982.8883 -117982.9729 0.0019 -5.0766
Dipole moment in unit cell = -0.0000 0.0000 -7.2952 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 13 -117982.8888 -117982.8883 -117982.9729 0.0014 -5.0772
Dipole moment in unit cell = -0.0000 0.0000 -7.2928 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 14 -117982.8889 -117982.8883 -117982.9730 0.0014 -5.0775
Dipole moment in unit cell = -0.0000 0.0000 -7.2940 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 15 -117982.8889 -117982.8883 -117982.9729 0.0006 -5.0773
Dipole moment in unit cell = -0.0000 0.0000 -7.2940 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 16 -117982.8889 -117982.8885 -117982.9730 0.0007 -5.0771
Dipole moment in unit cell = -0.0000 0.0000 -7.2947 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 17 -117982.8889 -117982.8885 -117982.9730 0.0005 -5.0770
Dipole moment in unit cell = -0.0000 0.0000 -7.2945 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8885
siesta: Atomic forces (eV/Ang):
1 0.006042 0.015965 -0.001824
2 -0.004886 -0.002412 0.003349
3 0.001108 0.037463 -0.022510
4 -0.014422 -0.041885 -0.074484
5 -0.021042 -0.001727 -0.000989
6 -0.009450 -0.005289 -0.007659
7 0.041231 0.007878 0.015298
8 -0.003131 0.010567 0.003508
9 0.024724 0.011122 0.001539
10 0.003130 -0.004393 0.002186
11 -0.012957 0.012176 0.015298
12 0.003562 -0.018193 -0.014603
13 0.030185 0.006067 0.030106
14 0.009567 -0.012964 -0.003214
15 -0.060740 -0.102177 -0.005934
16 0.000325 0.038751 -0.048190
17 0.012731 0.028647 -0.018708
18 -0.011022 0.004090 -0.034686
19 0.008835 -0.003376 0.008488
20 0.000710 0.001736 -0.023900
21 -0.034445 0.019737 0.000323
22 0.102634 -0.011031 -0.034380
23 -0.010648 0.006775 0.012998
24 -0.029981 -0.022427 0.045042
25 -0.035840 -0.004942 0.011656
26 -0.006919 0.020729 -0.015172
27 -0.004979 -0.008758 0.023838
28 0.014579 -0.085942 0.045202
29 -0.005048 -0.014427 0.007696
30 -0.014760 0.018310 -0.001328
31 -0.003363 -0.007483 -0.017249
32 -0.019274 0.012004 0.011347
33 0.003225 0.000678 -0.015168
34 -0.038661 -0.050358 0.028686
35 0.002800 0.003812 0.005821
36 -0.042565 -0.090378 -0.006362
37 0.021756 -0.079840 0.032110
38 0.009291 -0.020651 0.002322
39 0.030238 -0.026403 -0.024782
40 -0.015340 -0.012607 0.003810
41 0.006470 0.012267 0.003660
42 0.014987 0.004312 -0.009078
43 -0.014065 0.000617 -0.004273
44 -0.014314 -0.004951 0.001345
45 -0.001687 0.004797 -0.012472
46 0.041319 0.043731 -0.045024
47 0.000641 -0.018136 -0.007235
48 -0.044819 -0.124067 0.007992
49 -0.031523 -0.074176 -0.798685
50 0.006278 0.026144 0.275140
51 -0.010207 0.126438 0.438816
52 -0.005760 0.021746 0.282750
53 0.040154 0.059717 0.393212
54 0.003068 -0.038822 0.274728
55 0.059170 0.132843 0.564234
56 0.015391 -0.065932 0.516442
57 -0.017274 0.167795 0.638975
58 0.165425 0.006408 0.069109
59 -0.038722 0.098255 0.502481
60 -0.123776 -0.147641 0.718356
61 -0.020874 0.019221 0.095463
62 -0.088569 0.096468 0.130761
63 -0.015798 0.009305 0.159648
64 0.049909 0.070487 0.026625
65 0.042854 0.026596 0.106244
66 0.056734 0.036231 -0.076976
67 0.048747 -0.118419 -0.081294
68 0.017833 0.044900 -0.004338
69 0.045895 -0.123308 -0.142154
70 0.007405 0.102332 -0.077344
71 -0.117342 -0.129697 -0.232762
72 -0.023447 -0.010232 -0.006172
73 0.008280 0.009632 -0.051612
74 0.022221 -0.006211 0.006780
75 0.004020 0.008169 -0.057812
76 -0.003788 0.007769 -0.030013
77 -0.007387 0.007004 -0.056851
78 -0.010223 0.000850 -0.013272
79 -0.007297 0.021108 0.011370
80 -0.006237 -0.016954 0.003836
81 -0.000280 0.024903 0.029266
82 -0.000990 -0.016143 0.012769
83 0.005391 0.017815 0.011797
84 0.007993 -0.008620 -0.007482
85 0.000471 0.020450 0.097789
86 0.004146 0.045343 0.072483
87 0.002496 0.029780 0.111476
88 0.004683 0.040417 0.090873
89 -0.005131 0.023186 0.108752
90 -0.011440 0.047181 0.105168
91 0.008270 -0.019971 -0.108831
92 0.003114 -0.010800 -0.102074
93 -0.006591 -0.024287 -0.117614
94 -0.007134 -0.014399 -0.101520
95 -0.002330 -0.019377 -0.107055
96 0.003646 -0.006544 -0.093871
97 -0.001017 0.024673 0.151563
98 -0.001001 0.019177 0.156302
99 -0.000337 0.026968 0.155831
100 -0.000387 0.019853 0.159626
101 0.001914 0.024320 0.151990
102 0.002939 0.017784 0.157593
103 0.003275 -0.015921 0.019079
104 0.003818 -0.018836 0.012459
105 -0.000937 -0.016558 0.013174
106 -0.001589 -0.019167 0.009019
107 -0.002246 -0.015097 0.016988
108 -0.001123 -0.018084 0.015608
109 0.000074 -0.172022 -0.166807
110 -0.000269 -0.168770 -0.170240
111 0.001551 -0.170480 -0.167989
112 0.001333 -0.167708 -0.171183
113 -0.002626 -0.170526 -0.168691
114 -0.001798 -0.167915 -0.172298
115 0.000231 0.067441 -0.204640
116 -0.001437 0.072233 -0.203577
117 -0.002081 0.066636 -0.201690
118 -0.001646 0.070649 -0.202861
119 0.001638 0.064849 -0.203626
120 0.001272 0.071375 -0.202116
121 -0.000154 0.067863 -0.342417
122 -0.000097 0.065998 -0.339244
123 0.000591 0.068993 -0.336330
124 0.000575 0.066744 -0.335743
125 -0.000481 0.067148 -0.349891
126 -0.000291 0.064805 -0.350372
127 -0.000060 -0.029994 -0.205470
128 0.000092 -0.030659 -0.207677
129 0.000121 -0.030753 -0.210377
130 -0.000023 -0.031035 -0.209919
131 -0.000060 -0.028860 -0.197123
132 -0.000137 -0.028920 -0.196102
133 0.033709 0.016050 -0.029280
----------------------------------------
Tot 0.020539 -0.293377 -1.064425
----------------------------------------
Max 0.798685
Res 0.116785 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.124067 constrained
Stress-tensor-Voigt (kbar): -18.40 -17.19 -8.70 -0.15 -0.45 -0.00
(Free)E + p*V (eV/cell) -117934.1356
Target enthalpy (eV/cell) -117982.9731
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.757 1.849 -0.029 1.650 1.912 1.631 -0.071 -0.133 -0.080
0.006 0.005 0.004 0.005 0.007
4 6.770 1.806 -0.020 1.714 1.807 1.724 -0.095 -0.098 -0.095
0.008 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.623 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.656 1.879 1.669 -0.082 -0.127 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.048 1.701 1.800 1.728 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.895 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.766 1.790 -0.012 1.717 1.833 1.688 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.009
10 6.745 1.846 -0.025 1.678 1.882 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.026 1.656 1.900 1.621 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.788 1.795 -0.013 1.682 1.848 1.717 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.805 1.860 -0.043 1.759 1.749 1.751 -0.102 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.757 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.872 -0.047 1.721 1.808 1.729 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.809 1.858 -0.042 1.750 1.760 1.758 -0.098 -0.109 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.805 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.794 1.857 -0.039 1.742 1.757 1.748 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.800 1.857 -0.040 1.751 1.763 1.740 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.774 1.821 -0.025 1.772 1.710 1.760 -0.102 -0.085 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.746 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.045 1.741 1.816 1.730 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.857 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.760 1.753 1.759 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.356 0.223 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.137 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.162 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.180 0.205
16 11.132 0.322 0.245 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.114 0.307 0.255 1.952 1.978 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
20 11.132 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.143 0.103 0.402 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.157 0.430 0.215 1.970 1.986 1.969 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.170 0.223
37 11.189 0.278 0.291 1.977 1.979 1.968 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.179 0.362 0.222 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.182 0.347 0.237 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.223 0.242
40 11.181 0.364 0.221 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.235
42 11.179 0.367 0.219 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.186 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.183 0.373 0.219 1.978 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.203 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.225 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.233
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.331 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.137 0.475 0.034 0.173 0.279 0.155 0.122 0.061 0.141
0.153 0.128 0.113 0.143 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1617 MB
siesta: ==============================
Begin CG move = 120
==============================
outcoor: Atomic coordinates (fractional):
0.48458022 0.42041275 0.37792624 1 1 O
0.48188675 0.91960828 0.37403247 1 2 O
0.98556611 0.15452265 0.38224468 1 3 O
0.99170033 0.64802079 0.37440062 1 4 O
0.65325641 0.16906435 0.37588670 1 5 O
0.64158628 0.67671581 0.38246878 1 6 O
0.82594003 0.42388465 0.38128527 1 7 O
0.82070920 0.91091589 0.37603639 1 8 O
0.14371859 0.43175747 0.37568482 1 9 O
0.15021193 0.91147564 0.37586424 1 10 O
0.31524921 0.17043364 0.37586430 1 11 O
0.30567685 0.66087708 0.37623818 1 12 O
0.65130037 0.33785004 0.36798155 2 13 Zn
0.65022583 0.83639949 0.36585816 2 14 Zn
0.99479712 0.32109208 0.38430217 2 15 Zn
0.98517354 0.82754583 0.36568748 2 16 Zn
0.31765061 0.33816663 0.36731466 2 17 Zn
0.31788468 0.82951441 0.36673632 2 18 Zn
0.48383449 0.08819811 0.36558360 2 19 Zn
0.48514839 0.58748103 0.36795840 2 20 Zn
0.15165673 0.07884009 0.36753287 2 21 Zn
-0.06930866 0.49328843 0.34860733 2 22 Zn
0.81861505 0.07960234 0.36757815 2 23 Zn
0.80677052 0.59787876 0.38916869 2 24 Zn
0.64623324 0.33441726 0.32458773 1 25 O
0.65316891 0.83015385 0.32298439 1 26 O
0.97971728 0.34382449 0.32425630 1 27 O
0.98465084 0.83644249 0.32253448 1 28 O
0.31776217 0.33726173 0.32363213 1 29 O
0.31572109 0.83005867 0.32286610 1 30 O
0.48392640 0.08347569 0.32205240 1 31 O
0.48434402 0.58691263 0.32396965 1 32 O
0.14996302 0.08861854 0.32354393 1 33 O
0.14704171 0.58368309 0.32669645 1 34 O
0.81885445 0.08806848 0.32358692 1 35 O
0.82414105 0.57760046 0.31938517 1 36 O
0.80627596 0.40225667 0.30684272 2 37 Zn
0.81693388 0.92142816 0.30960236 2 38 Zn
0.15124338 0.41374528 0.30941727 2 39 Zn
0.15248883 0.92159865 0.30964975 2 40 Zn
0.48352886 0.42069657 0.30974738 2 41 Zn
0.48392699 0.91315610 0.30968114 2 42 Zn
0.65075222 0.16936025 0.30931028 2 43 Zn
0.65242184 0.66328575 0.30922113 2 44 Zn
0.31778076 0.17074181 0.30925400 2 45 Zn
0.31668932 0.66367365 0.30926808 2 46 Zn
0.98437548 0.17235553 0.30967530 2 47 Zn
0.98548591 0.67330307 0.30756993 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15878030 0.58523446 0.36641434 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 121
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.1470 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8875 -117982.8964 -117982.9810 0.0241 -5.0762
Dipole moment in unit cell = -0.0000 0.0000 -11.5595 D
Electric field for dipole correction = 0.000000 -0.000000 0.003195 Ry/Bohr/e
siesta: 2 -117984.1383 -117982.7209 -117982.8084 1.3096 -4.2666
Dipole moment in unit cell = -0.0000 0.0000 -7.3430 D
Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e
siesta: 3 -117982.8865 -117982.8934 -117982.9451 0.0229 -5.0591
Dipole moment in unit cell = -0.0000 0.0000 -7.3430 D
Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e
siesta: 4 -117982.8864 -117982.8932 -117982.9769 0.0226 -5.0597
Dipole moment in unit cell = -0.0000 0.0000 -7.2659 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 5 -117982.8846 -117982.8928 -117982.9765 0.0203 -5.0719
Dipole moment in unit cell = -0.0000 0.0000 -7.2390 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: 6 -117982.8850 -117982.8893 -117982.9739 0.0146 -5.0809
Dipole moment in unit cell = -0.0000 0.0000 -7.2587 D
Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e
siesta: 7 -117982.8851 -117982.8881 -117982.9725 0.0125 -5.0788
Dipole moment in unit cell = -0.0000 0.0000 -7.2720 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117982.8847 -117982.8864 -117982.9702 0.0104 -5.0759
Dipole moment in unit cell = -0.0000 0.0000 -7.2825 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 9 -117982.8836 -117982.8831 -117982.9670 0.0099 -5.0725
Dipole moment in unit cell = -0.0000 0.0000 -7.2967 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 10 -117982.8837 -117982.8828 -117982.9676 0.0071 -5.0709
Dipole moment in unit cell = -0.0000 0.0000 -7.2810 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 11 -117982.8833 -117982.8821 -117982.9667 0.0032 -5.0713
Dipole moment in unit cell = -0.0000 0.0000 -7.2803 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 12 -117982.8834 -117982.8820 -117982.9670 0.0063 -5.0713
Dipole moment in unit cell = -0.0000 0.0000 -7.2725 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 13 -117982.8835 -117982.8819 -117982.9667 0.0026 -5.0728
Dipole moment in unit cell = -0.0000 0.0000 -7.2646 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 14 -117982.8834 -117982.8820 -117982.9666 0.0021 -5.0735
Dipole moment in unit cell = -0.0000 0.0000 -7.2636 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 15 -117982.8834 -117982.8821 -117982.9667 0.0012 -5.0736
Dipole moment in unit cell = -0.0000 0.0000 -7.2636 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 16 -117982.8834 -117982.8822 -117982.9670 0.0010 -5.0735
Dipole moment in unit cell = -0.0000 0.0000 -7.2664 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 17 -117982.8832 -117982.8823 -117982.9670 0.0016 -5.0728
Dipole moment in unit cell = -0.0000 0.0000 -7.2658 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 18 -117982.8833 -117982.8824 -117982.9672 0.0010 -5.0729
Dipole moment in unit cell = -0.0000 0.0000 -7.2649 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 19 -117982.8832 -117982.8824 -117982.9672 0.0003 -5.0731
Dipole moment in unit cell = -0.0000 0.0000 -7.2646 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8824
siesta: Atomic forces (eV/Ang):
1 0.033059 0.047824 -0.003588
2 -0.005044 0.018599 0.000571
3 0.040073 0.194620 -0.025165
4 -0.028291 -0.040872 -0.062820
5 -0.013586 -0.010855 0.001613
6 -0.034304 -0.005802 -0.015671
7 0.044101 0.023195 -0.012151
8 -0.000558 0.008901 0.022082
9 0.068528 0.065747 -0.025870
10 -0.048073 -0.048639 0.020579
11 -0.014728 0.035099 0.017541
12 0.060107 -0.027501 0.031639
13 0.052688 -0.016341 0.050144
14 0.048782 0.014847 -0.007332
15 -0.142670 -0.444417 0.018426
16 -0.014557 0.073060 -0.157733
17 0.035366 0.036162 -0.035889
18 0.001694 0.077449 -0.056958
19 0.043393 -0.018684 0.049759
20 -0.010198 -0.040086 -0.042488
21 -0.070921 0.070822 0.019927
22 0.033501 -0.025520 -0.100477
23 -0.018448 -0.012983 0.062341
24 -0.017836 -0.065497 0.053922
25 -0.056773 0.004585 -0.016175
26 -0.018529 0.023243 -0.016059
27 -0.007032 -0.026897 0.048961
28 0.023049 -0.151554 0.065720
29 -0.002206 -0.039969 0.018186
30 -0.026693 0.016200 0.002354
31 0.002261 -0.014459 -0.038092
32 0.051742 -0.024274 0.072174
33 0.001002 -0.009689 -0.029633
34 -0.068299 -0.086182 0.097060
35 -0.009179 0.002973 -0.020889
36 -0.008949 -0.125879 0.028960
37 0.013377 0.271956 0.057671
38 0.011232 -0.057569 0.001506
39 0.047142 -0.054821 -0.062942
40 -0.046106 -0.037262 0.003503
41 0.018456 -0.006263 -0.027596
42 0.036415 0.027010 -0.001170
43 -0.038944 -0.010628 -0.006889
44 -0.006373 -0.015071 -0.040278
45 -0.003453 0.005484 -0.014353
46 0.089599 0.073272 -0.092710
47 0.001472 -0.026947 -0.002044
48 -0.039519 -0.036449 0.009315
49 -0.027518 -0.088161 -0.801730
50 0.001958 0.036642 0.276546
51 -0.015212 0.121065 0.437488
52 -0.002009 0.031045 0.279325
53 0.044742 0.052898 0.412747
54 0.005231 -0.034001 0.267158
55 0.063472 0.134647 0.574926
56 0.014321 -0.061697 0.518893
57 -0.019891 0.173354 0.646282
58 0.161596 -0.002971 0.067146
59 -0.038593 0.097621 0.505219
60 -0.125372 -0.141969 0.701673
61 -0.021717 0.010695 0.092374
62 -0.093168 0.103663 0.143734
63 -0.019161 0.008233 0.158367
64 0.050747 0.073845 0.036755
65 0.047270 0.020360 0.105092
66 0.058695 0.042548 -0.075706
67 0.051484 -0.114461 -0.077809
68 0.013778 0.038304 -0.002546
69 0.052848 -0.117373 -0.152671
70 0.007512 0.094754 -0.059738
71 -0.128123 -0.122862 -0.240765
72 -0.018877 -0.018020 -0.002956
73 0.008492 0.011162 -0.050827
74 0.021945 -0.008722 0.005198
75 0.004534 0.008648 -0.056564
76 -0.003781 0.007070 -0.034028
77 -0.007991 0.008193 -0.056358
78 -0.010275 0.000032 -0.016914
79 -0.007585 0.020149 0.010098
80 -0.005710 -0.015445 0.001873
81 -0.000339 0.023819 0.029388
82 -0.000991 -0.015652 0.010995
83 0.005891 0.016708 0.011446
84 0.007703 -0.007115 -0.009724
85 0.000542 0.020702 0.096841
86 0.004682 0.044973 0.074346
87 0.002354 0.030551 0.111467
88 0.004790 0.039741 0.092981
89 -0.005047 0.023684 0.108106
90 -0.012095 0.046869 0.107409
91 0.008717 -0.018946 -0.107998
92 0.003178 -0.011705 -0.101464
93 -0.006729 -0.023637 -0.117487
94 -0.007234 -0.015373 -0.100897
95 -0.002639 -0.018270 -0.105843
96 0.003663 -0.007651 -0.093754
97 -0.000975 0.024524 0.151640
98 -0.001039 0.019333 0.155640
99 -0.000365 0.026921 0.155899
100 -0.000508 0.019886 0.159189
101 0.001933 0.024221 0.152076
102 0.003078 0.017855 0.157115
103 0.003309 -0.016062 0.018836
104 0.003845 -0.018606 0.012356
105 -0.000892 -0.016722 0.012753
106 -0.001578 -0.018895 0.008848
107 -0.002323 -0.015250 0.016584
108 -0.001163 -0.017871 0.015513
109 0.000067 -0.172149 -0.166922
110 -0.000323 -0.168781 -0.169934
111 0.001554 -0.170566 -0.168072
112 0.001420 -0.167720 -0.170899
113 -0.002623 -0.170637 -0.168769
114 -0.001824 -0.167905 -0.172143
115 0.000286 0.067589 -0.204657
116 -0.001429 0.072155 -0.203511
117 -0.002136 0.066791 -0.201686
118 -0.001672 0.070557 -0.202763
119 0.001636 0.065032 -0.203576
120 0.001296 0.071243 -0.202005
121 -0.000149 0.067846 -0.342373
122 -0.000067 0.066019 -0.339277
123 0.000579 0.068982 -0.336277
124 0.000582 0.066777 -0.335763
125 -0.000473 0.067128 -0.349840
126 -0.000310 0.064832 -0.350407
127 -0.000063 -0.030007 -0.205493
128 0.000098 -0.030664 -0.207696
129 0.000119 -0.030761 -0.210398
130 -0.000022 -0.031035 -0.209939
131 -0.000057 -0.028873 -0.197144
132 -0.000143 -0.028921 -0.196118
133 0.087778 0.033169 -0.063411
----------------------------------------
Tot 0.163300 -0.212680 -1.105548
----------------------------------------
Max 0.801730
Res 0.122234 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.444417 constrained
Stress-tensor-Voigt (kbar): -18.56 -17.11 -8.65 -0.18 -0.38 0.01
(Free)E + p*V (eV/cell) -117934.0876
Target enthalpy (eV/cell) -117982.9672
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.849 -0.027 1.634 1.894 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.649 1.879 1.648 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.754 1.850 -0.029 1.650 1.912 1.628 -0.072 -0.134 -0.079
0.006 0.005 0.004 0.005 0.007
4 6.771 1.807 -0.021 1.715 1.806 1.727 -0.096 -0.098 -0.096
0.008 0.006 0.004 0.003 0.005
5 6.735 1.851 -0.027 1.656 1.892 1.623 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.764 1.846 -0.029 1.658 1.879 1.669 -0.082 -0.127 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.784 1.876 -0.047 1.700 1.799 1.727 -0.095 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.751 1.851 -0.029 1.667 1.895 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.768 1.790 -0.012 1.719 1.832 1.689 -0.088 -0.099 -0.088
0.003 0.004 0.003 0.005 0.009
10 6.746 1.845 -0.025 1.678 1.883 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.738 1.850 -0.027 1.656 1.900 1.620 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.790 1.794 -0.013 1.683 1.849 1.718 -0.079 -0.101 -0.087
0.007 0.005 0.004 0.005 0.004
25 6.805 1.860 -0.043 1.761 1.747 1.750 -0.102 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.757 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.872 -0.047 1.723 1.806 1.728 -0.105 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.805 1.858 -0.041 1.748 1.759 1.756 -0.098 -0.109 -0.102
0.006 0.007 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.794 1.857 -0.039 1.743 1.757 1.748 -0.098 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.750 1.765 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.748 1.755 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.777 1.821 -0.025 1.773 1.711 1.761 -0.102 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.746 1.755 1.743 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.811 1.859 -0.045 1.742 1.815 1.728 -0.107 -0.112 -0.101
0.007 0.006 0.006 0.006 0.008
49 6.840 1.857 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.104
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.756 1.764 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.760 1.753 1.759 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.356 0.223 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.137 0.318 0.249 1.960 1.971 1.961 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.965 0.011
0.006 0.003 0.003 0.010 0.234 0.180 0.205
16 11.133 0.326 0.243 1.956 1.979 1.965 1.975 1.968 0.010
0.007 0.010 0.008 0.010 0.215 0.230 0.232
17 11.135 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.222
18 11.113 0.305 0.256 1.952 1.978 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.134 0.326 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
20 11.133 0.320 0.244 1.971 1.976 1.972 1.977 1.953 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.330 0.243 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.146 0.105 0.402 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.253 0.243 0.233
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.157 0.430 0.215 1.970 1.986 1.969 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.170 0.223
37 11.189 0.277 0.292 1.978 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.242
38 11.179 0.363 0.222 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.344 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.181 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.230
41 11.186 0.358 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.178 0.366 0.219 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.189 0.376 0.215 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.233
46 11.178 0.366 0.222 1.977 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.224 0.229 0.239
48 11.168 0.332 0.243 1.977 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.156 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.331 0.238 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.214 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.134 0.474 0.034 0.173 0.279 0.154 0.122 0.062 0.141
0.153 0.128 0.113 0.142 0.159
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1619 MB
siesta: ==============================
Begin CG move = 121
==============================
outcoor: Atomic coordinates (fractional):
0.48493670 0.42039266 0.37792616 1 1 O
0.48206672 0.91976140 0.37402375 1 2 O
0.98572740 0.15458858 0.38223490 1 3 O
0.99209941 0.64835116 0.37459879 1 4 O
0.65348849 0.16908608 0.37592452 1 5 O
0.64166290 0.67662541 0.38242417 1 6 O
0.82612544 0.42388929 0.38105118 1 7 O
0.82075185 0.91090455 0.37614326 1 8 O
0.14373414 0.43178651 0.37565907 1 9 O
0.14983419 0.91138486 0.37593142 1 10 O
0.31533902 0.17056257 0.37584535 1 11 O
0.30630933 0.66105248 0.37642449 1 12 O
0.65151811 0.33774505 0.36793761 2 13 Zn
0.65042928 0.83645439 0.36585742 2 14 Zn
0.99453861 0.32035265 0.38428606 2 15 Zn
0.98499623 0.82758811 0.36560025 2 16 Zn
0.31779215 0.33827531 0.36727558 2 17 Zn
0.31787457 0.82984940 0.36678441 2 18 Zn
0.48408378 0.08826047 0.36564572 2 19 Zn
0.48521913 0.58733389 0.36794166 2 20 Zn
0.15163819 0.07891033 0.36755731 2 21 Zn
-0.06878652 0.49343310 0.34854120 2 22 Zn
0.81862572 0.07946918 0.36764801 2 23 Zn
0.80693216 0.59773840 0.38912754 2 24 Zn
0.64637419 0.33467315 0.32448757 1 25 O
0.65307636 0.83011673 0.32297483 1 26 O
0.97940851 0.34365268 0.32422456 1 27 O
0.98463123 0.83678963 0.32262063 1 28 O
0.31782164 0.33711106 0.32362526 1 29 O
0.31560602 0.82992937 0.32289615 1 30 O
0.48397087 0.08350296 0.32204421 1 31 O
0.48487806 0.58664000 0.32405019 1 32 O
0.14990800 0.08851515 0.32352642 1 33 O
0.14648753 0.58355771 0.32689937 1 34 O
0.81866005 0.08795886 0.32356423 1 35 O
0.82481686 0.57842239 0.31945882 1 36 O
0.80616655 0.40403183 0.30689378 2 37 Zn
0.81679725 0.92137865 0.30958671 2 38 Zn
0.15118571 0.41351542 0.30940905 2 39 Zn
0.15247310 0.92155996 0.30964274 2 40 Zn
0.48352664 0.42061255 0.30969262 2 41 Zn
0.48393169 0.91325923 0.30970751 2 42 Zn
0.65069429 0.16948197 0.30930463 2 43 Zn
0.65255549 0.66328087 0.30917085 2 44 Zn
0.31777079 0.17066123 0.30925060 2 45 Zn
0.31696050 0.66358935 0.30926759 2 46 Zn
0.98423754 0.17231940 0.30968672 2 47 Zn
0.98571422 0.67462941 0.30754590 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15923131 0.58550413 0.36653986 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 122
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3577 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8936 -117982.8764 -117982.9612 0.0458 -5.0748
Dipole moment in unit cell = -0.0000 0.0000 -5.0132 D
Electric field for dipole correction = 0.000000 -0.000000 0.001386 Ry/Bohr/e
siesta: 2 -117984.1101 -117982.8748 -117982.9575 0.1411 -5.0092
Dipole moment in unit cell = -0.0000 0.0000 -7.3007 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 3 -117982.8915 -117982.8774 -117982.9211 0.0420 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -7.2750 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 4 -117982.8908 -117982.8780 -117982.9620 0.0394 -5.0797
Dipole moment in unit cell = -0.0000 0.0000 -7.3080 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 5 -117982.8897 -117982.8791 -117982.9637 0.0339 -5.0737
Dipole moment in unit cell = -0.0000 0.0000 -7.2966 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 6 -117982.8893 -117982.8812 -117982.9659 0.0234 -5.0700
Dipole moment in unit cell = -0.0000 0.0000 -7.3063 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 7 -117982.8896 -117982.8828 -117982.9685 0.0157 -5.0688
Dipole moment in unit cell = -0.0000 0.0000 -7.2958 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 8 -117982.8897 -117982.8836 -117982.9689 0.0130 -5.0709
Dipole moment in unit cell = -0.0000 0.0000 -7.2806 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 9 -117982.8901 -117982.8861 -117982.9712 0.0059 -5.0764
Dipole moment in unit cell = -0.0000 0.0000 -7.2805 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 10 -117982.8902 -117982.8867 -117982.9712 0.0036 -5.0770
Dipole moment in unit cell = -0.0000 0.0000 -7.2843 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 11 -117982.8900 -117982.8870 -117982.9713 0.0028 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.2841 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 12 -117982.8895 -117982.8875 -117982.9718 0.0017 -5.0764
Dipole moment in unit cell = -0.0000 0.0000 -7.2863 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 13 -117982.8895 -117982.8876 -117982.9723 0.0015 -5.0762
Dipole moment in unit cell = -0.0000 0.0000 -7.2927 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 14 -117982.8895 -117982.8880 -117982.9727 0.0012 -5.0755
Dipole moment in unit cell = -0.0000 0.0000 -7.2891 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 15 -117982.8895 -117982.8884 -117982.9730 0.0004 -5.0763
Dipole moment in unit cell = -0.0000 0.0000 -7.2875 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8886
siesta: Atomic forces (eV/Ang):
1 0.011429 0.022747 -0.002075
2 -0.004896 0.002417 0.001865
3 0.010589 0.073997 -0.022956
4 -0.014986 -0.042566 -0.073383
5 -0.019689 -0.004938 0.000022
6 -0.015596 -0.004968 -0.009503
7 0.041939 0.010557 0.005658
8 -0.002584 0.011518 0.009515
9 0.034641 0.023624 -0.006643
10 -0.007672 -0.014410 0.007033
11 -0.012935 0.017743 0.014963
12 0.016123 -0.019896 -0.003604
13 0.035047 0.001028 0.034416
14 0.017014 -0.008202 -0.004149
15 -0.079844 -0.191418 0.001551
16 -0.005992 0.046296 -0.073202
17 0.018415 0.030397 -0.020914
18 -0.012511 0.018850 -0.034217
19 0.017149 -0.006990 0.018011
20 -0.002655 -0.007678 -0.028795
21 -0.041720 0.030477 0.004456
22 0.087494 -0.014600 -0.045944
23 -0.012337 0.003686 0.024189
24 -0.029447 -0.031630 0.047634
25 -0.040845 -0.003171 0.003097
26 -0.010762 0.020926 -0.016221
27 -0.004397 -0.014493 0.028866
28 0.017132 -0.102027 0.049529
29 -0.004465 -0.019285 0.010338
30 -0.017158 0.016438 -0.001202
31 -0.002625 -0.009972 -0.021537
32 -0.004568 0.004802 0.024723
33 0.002915 -0.002252 -0.018596
34 -0.042937 -0.059302 0.044669
35 0.000584 0.002835 -0.000575
36 -0.033564 -0.099432 0.000183
37 0.015871 -0.031552 0.036737
38 0.007522 -0.028087 0.002578
39 0.033871 -0.033054 -0.033481
40 -0.020618 -0.016193 0.003502
41 0.009178 0.008276 -0.004328
42 0.019406 0.009830 -0.006245
43 -0.018766 -0.002292 -0.003245
44 -0.012304 -0.007518 -0.009112
45 -0.001481 0.005184 -0.013218
46 0.054200 0.046253 -0.059775
47 0.000434 -0.019876 -0.005769
48 -0.048138 -0.115420 0.009983
49 -0.030216 -0.078669 -0.800189
50 0.005489 0.028049 0.275540
51 -0.010409 0.126500 0.439639
52 -0.004673 0.023156 0.282595
53 0.040118 0.059126 0.398681
54 0.003212 -0.038613 0.273491
55 0.059844 0.133227 0.566725
56 0.014745 -0.064374 0.517520
57 -0.017420 0.168941 0.640650
58 0.164991 0.003313 0.069063
59 -0.038829 0.098147 0.503391
60 -0.124543 -0.146667 0.716639
61 -0.021212 0.017503 0.094798
62 -0.089681 0.098319 0.133865
63 -0.016315 0.009208 0.159422
64 0.050564 0.070980 0.028625
65 0.043728 0.025440 0.105914
66 0.056885 0.037589 -0.076877
67 0.049426 -0.118261 -0.080846
68 0.017149 0.043853 -0.004132
69 0.047063 -0.122334 -0.144467
70 0.007194 0.101224 -0.073334
71 -0.119427 -0.128363 -0.234725
72 -0.022406 -0.011542 -0.005484
73 0.008402 0.009474 -0.051834
74 0.022235 -0.006435 0.006713
75 0.003970 0.008153 -0.057728
76 -0.003904 0.007558 -0.030527
77 -0.007479 0.007061 -0.056823
78 -0.010122 0.000835 -0.013622
79 -0.007335 0.021326 0.011100
80 -0.006345 -0.016779 0.003593
81 -0.000086 0.025058 0.028994
82 -0.000902 -0.016225 0.012723
83 0.005292 0.018015 0.011347
84 0.008025 -0.008595 -0.007845
85 0.000409 0.020514 0.097880
86 0.004253 0.045190 0.072803
87 0.002475 0.029931 0.111634
88 0.004749 0.040228 0.091234
89 -0.005042 0.023271 0.108983
90 -0.011624 0.047087 0.105631
91 0.008374 -0.019796 -0.108530
92 0.003102 -0.010894 -0.101852
93 -0.006623 -0.024279 -0.117357
94 -0.007164 -0.014495 -0.101233
95 -0.002398 -0.019181 -0.106640
96 0.003690 -0.006692 -0.093682
97 -0.001002 0.024596 0.151381
98 -0.001045 0.019187 0.156005
99 -0.000283 0.026888 0.155629
100 -0.000423 0.019859 0.159377
101 0.001848 0.024261 0.151770
102 0.003005 0.017777 0.157342
103 0.003269 -0.015929 0.018892
104 0.003820 -0.018808 0.012329
105 -0.000913 -0.016588 0.012977
106 -0.001597 -0.019125 0.008836
107 -0.002247 -0.015136 0.016782
108 -0.001139 -0.018062 0.015474
109 0.000072 -0.172071 -0.166817
110 -0.000281 -0.168829 -0.170194
111 0.001548 -0.170515 -0.168003
112 0.001349 -0.167775 -0.171143
113 -0.002627 -0.170565 -0.168687
114 -0.001810 -0.167974 -0.172290
115 0.000243 0.067510 -0.204688
116 -0.001439 0.072322 -0.203610
117 -0.002093 0.066698 -0.201738
118 -0.001652 0.070736 -0.202888
119 0.001635 0.064925 -0.203665
120 0.001279 0.071461 -0.202135
121 -0.000130 0.067929 -0.342304
122 -0.000102 0.066031 -0.339133
123 0.000583 0.069053 -0.336228
124 0.000575 0.066787 -0.335614
125 -0.000488 0.067210 -0.349769
126 -0.000298 0.064838 -0.350244
127 -0.000060 -0.030018 -0.205646
128 0.000095 -0.030692 -0.207860
129 0.000119 -0.030773 -0.210552
130 -0.000022 -0.031066 -0.210100
131 -0.000059 -0.028882 -0.197298
132 -0.000140 -0.028952 -0.196282
133 0.046063 0.020095 -0.037733
----------------------------------------
Tot 0.042340 -0.340857 -1.071533
----------------------------------------
Max 0.800189
Res 0.117464 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.191418 constrained
Stress-tensor-Voigt (kbar): -18.43 -17.17 -8.69 -0.16 -0.43 -0.00
(Free)E + p*V (eV/cell) -117934.1230
Target enthalpy (eV/cell) -117982.9732
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.738 1.846 -0.025 1.648 1.880 1.649 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.756 1.849 -0.029 1.650 1.912 1.631 -0.071 -0.133 -0.080
0.006 0.005 0.004 0.005 0.007
4 6.770 1.807 -0.020 1.714 1.807 1.725 -0.095 -0.098 -0.095
0.008 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.893 1.623 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.657 1.879 1.669 -0.082 -0.127 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.047 1.701 1.800 1.728 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.895 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.767 1.790 -0.012 1.718 1.833 1.689 -0.088 -0.099 -0.088
0.003 0.004 0.003 0.005 0.009
10 6.746 1.845 -0.025 1.678 1.882 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.026 1.656 1.900 1.621 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.789 1.795 -0.013 1.682 1.848 1.717 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.805 1.860 -0.043 1.759 1.748 1.751 -0.102 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.757 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.872 -0.047 1.722 1.807 1.729 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.808 1.858 -0.041 1.749 1.760 1.758 -0.098 -0.109 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.805 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.794 1.857 -0.039 1.742 1.757 1.748 -0.097 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.748 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.800 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.774 1.821 -0.025 1.772 1.711 1.760 -0.102 -0.086 -0.105
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.746 1.755 1.743 -0.098 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.812 1.859 -0.045 1.741 1.816 1.730 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.857 -0.046 1.781 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.104
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.818 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.760 1.753 1.759 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.356 0.223 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.137 0.318 0.249 1.960 1.971 1.962 1.971 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.162 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.180 0.205
16 11.132 0.323 0.244 1.956 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.222
18 11.114 0.306 0.256 1.952 1.978 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.134 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.953 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.330 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.143 0.103 0.402 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.243 0.232
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.157 0.430 0.215 1.970 1.986 1.969 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.170 0.223
37 11.190 0.278 0.292 1.977 1.979 1.968 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.179 0.362 0.222 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.182 0.346 0.237 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.223 0.223 0.242
40 11.181 0.364 0.221 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.234 0.225 0.230
41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.235
42 11.178 0.366 0.219 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.186 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.233
46 11.182 0.371 0.219 1.978 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.203 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.975 0.006
0.006 0.007 0.006 0.005 0.238 0.225 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.233
63 11.166 0.328 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.331 0.238 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.136 0.475 0.034 0.173 0.279 0.155 0.122 0.061 0.141
0.153 0.128 0.113 0.143 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 44. Mean atomic displacement = 0.0075
* Maximum dynamic memory allocated = 1622 MB
siesta: ==============================
Begin CG move = 122
==============================
outcoor: Atomic coordinates (fractional):
0.48470711 0.42053735 0.37792352 1 1 O
0.48188174 0.91964455 0.37403361 1 2 O
0.98565861 0.15494745 0.38221321 1 3 O
0.99166247 0.64783106 0.37433406 1 4 O
0.65316332 0.16903988 0.37589234 1 5 O
0.64149664 0.67667454 0.38244973 1 6 O
0.82623914 0.42394455 0.38125794 1 7 O
0.82069879 0.91097881 0.37606468 1 8 O
0.14394524 0.43189428 0.37567231 1 9 O
0.15010621 0.91138135 0.37588340 1 10 O
0.31517876 0.17055228 0.37588105 1 11 O
0.30587508 0.66079151 0.37626110 1 12 O
0.65155964 0.33784023 0.36802003 2 13 Zn
0.65036619 0.83636163 0.36585262 2 14 Zn
0.99424169 0.31990880 0.38430181 2 15 Zn
0.98510844 0.82781176 0.36557882 2 16 Zn
0.31779087 0.33835324 0.36728152 2 17 Zn
0.31780215 0.82966982 0.36669871 2 18 Zn
0.48398253 0.08816815 0.36561636 2 19 Zn
0.48514169 0.58741614 0.36791827 2 20 Zn
0.15138379 0.07902144 0.36754232 2 21 Zn
-0.06866457 0.49322800 0.34853745 2 22 Zn
0.81853673 0.07960326 0.36762014 2 23 Zn
0.80660378 0.59768054 0.38922487 2 24 Zn
0.64598963 0.33443743 0.32457692 1 25 O
0.65308548 0.83026571 0.32296176 1 26 O
0.97964301 0.34371772 0.32428934 1 27 O
0.98475888 0.83592174 0.32261203 1 28 O
0.31774207 0.33713122 0.32364463 1 29 O
0.31559290 0.83013169 0.32286898 1 30 O
0.48391599 0.08342380 0.32202302 1 31 O
0.48439366 0.58689912 0.32401393 1 32 O
0.14997374 0.08859057 0.32351702 1 33 O
0.14668143 0.58333189 0.32678496 1 34 O
0.81882940 0.08806812 0.32358280 1 35 O
0.82402392 0.57716470 0.31939633 1 36 O
0.80636252 0.40234301 0.30689833 2 37 Zn
0.81696233 0.92126328 0.30960341 2 38 Zn
0.15145418 0.41352579 0.30937227 2 39 Zn
0.15235296 0.92150209 0.30965329 2 40 Zn
0.48358797 0.42073053 0.30973360 2 41 Zn
0.48405337 0.91322654 0.30967688 2 42 Zn
0.65062210 0.16936545 0.30930520 2 43 Zn
0.65236197 0.66324286 0.30920176 2 44 Zn
0.31776969 0.17075894 0.30923622 2 45 Zn
0.31708055 0.66392057 0.30918985 2 46 Zn
0.98435783 0.17223869 0.30966945 2 47 Zn
0.98520802 0.67285245 0.30757942 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15914551 0.58538717 0.36638362 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 123
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2655 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8954 -117982.9080 -117982.9926 0.0241 -5.0757
Dipole moment in unit cell = -0.0000 0.0000 -7.7951 D
Electric field for dipole correction = 0.000000 -0.000000 0.002155 Ry/Bohr/e
siesta: 2 -117983.4071 -117982.8638 -117982.9498 1.2467 -4.8617
Dipole moment in unit cell = -0.0000 0.0000 -7.2816 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 3 -117982.8951 -117982.9073 -117982.9664 0.0232 -5.0751
Dipole moment in unit cell = -0.0000 0.0000 -7.2900 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 4 -117982.8953 -117982.9067 -117982.9919 0.0224 -5.0747
Dipole moment in unit cell = -0.0000 0.0000 -7.2763 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 5 -117982.8947 -117982.9057 -117982.9904 0.0204 -5.0767
Dipole moment in unit cell = -0.0000 0.0000 -7.2688 D
Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e
siesta: 6 -117982.8948 -117982.9031 -117982.9881 0.0160 -5.0783
Dipole moment in unit cell = -0.0000 0.0000 -7.2971 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 7 -117982.8952 -117982.8986 -117982.9835 0.0097 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.3000 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 8 -117982.8953 -117982.8970 -117982.9812 0.0095 -5.0740
Dipole moment in unit cell = -0.0000 0.0000 -7.2749 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 9 -117982.8946 -117982.8955 -117982.9797 0.0074 -5.0763
Dipole moment in unit cell = -0.0000 0.0000 -7.2817 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 10 -117982.8944 -117982.8949 -117982.9800 0.0035 -5.0758
Dipole moment in unit cell = -0.0000 0.0000 -7.2900 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 11 -117982.8941 -117982.8943 -117982.9795 0.0032 -5.0748
Dipole moment in unit cell = -0.0000 0.0000 -7.2859 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 12 -117982.8941 -117982.8939 -117982.9791 0.0016 -5.0754
Dipole moment in unit cell = -0.0000 0.0000 -7.2851 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 13 -117982.8942 -117982.8939 -117982.9789 0.0016 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.2842 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 14 -117982.8942 -117982.8939 -117982.9789 0.0016 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2833 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 15 -117982.8943 -117982.8939 -117982.9788 0.0008 -5.0766
Dipole moment in unit cell = -0.0000 0.0000 -7.2835 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 16 -117982.8944 -117982.8939 -117982.9788 0.0007 -5.0766
Dipole moment in unit cell = -0.0000 0.0000 -7.2849 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 17 -117982.8942 -117982.8939 -117982.9787 0.0003 -5.0759
Dipole moment in unit cell = -0.0000 0.0000 -7.2851 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8939
siesta: Atomic forces (eV/Ang):
1 0.050729 0.015472 -0.001094
2 0.007210 0.003286 -0.003061
3 -0.007081 -0.076514 -0.029103
4 -0.041575 -0.011314 -0.050770
5 0.004562 0.002594 0.008514
6 -0.020364 -0.005605 -0.011830
7 0.038733 -0.001483 -0.021328
8 0.002311 0.011348 0.020950
9 -0.023309 -0.033140 0.000782
10 -0.041385 0.002065 0.015547
11 0.000761 0.020486 0.002110
12 0.087592 0.038462 0.030255
13 0.024663 0.000218 0.033526
14 0.019137 0.014782 -0.003295
15 0.002034 0.060078 -0.009850
16 -0.016078 -0.016802 -0.078715
17 -0.002144 0.001300 -0.015566
18 0.017458 0.031612 -0.052896
19 -0.005160 -0.004323 0.029885
20 -0.005377 -0.015632 -0.023191
21 -0.003098 0.005031 0.009609
22 0.023689 -0.020502 -0.000282
23 -0.011357 -0.013208 0.039495
24 0.035257 -0.036585 0.027103
25 -0.039422 -0.004372 -0.009178
26 -0.006440 -0.007825 -0.010972
27 0.024037 -0.047285 0.015344
28 -0.002891 -0.112994 0.006423
29 0.022799 -0.028915 0.005054
30 -0.006212 0.008749 -0.007064
31 -0.005953 -0.008355 -0.017963
32 0.039194 -0.020016 0.041195
33 -0.003119 -0.019502 -0.016284
34 -0.013727 -0.060598 0.012897
35 -0.011220 -0.014366 -0.015779
36 -0.044073 -0.063309 0.013275
37 -0.022093 0.226683 0.018236
38 0.031300 -0.020742 0.007284
39 -0.007743 -0.039947 -0.015890
40 -0.037090 -0.021351 -0.000494
41 -0.001617 -0.012657 -0.020925
42 -0.000307 0.017438 0.001248
43 -0.011787 -0.008461 -0.000930
44 0.015851 -0.011440 -0.022386
45 0.002365 -0.007960 -0.005796
46 0.010662 0.031683 -0.029038
47 -0.002715 0.001125 -0.000858
48 -0.003839 -0.003700 0.004670
49 -0.029034 -0.091763 -0.778680
50 0.005583 0.033541 0.282001
51 -0.012502 0.122303 0.428755
52 -0.004542 0.027974 0.283214
53 0.039912 0.057069 0.410944
54 0.003701 -0.037714 0.263416
55 0.062047 0.133677 0.571535
56 0.011407 -0.061377 0.519911
57 -0.018229 0.172110 0.643053
58 0.161951 -0.003508 0.073571
59 -0.039390 0.099811 0.500855
60 -0.123550 -0.142845 0.696193
61 -0.022271 0.013007 0.093186
62 -0.092891 0.096697 0.141507
63 -0.017683 0.008466 0.157769
64 0.055380 0.069714 0.029088
65 0.046055 0.020753 0.104707
66 0.053385 0.042063 -0.078455
67 0.053573 -0.116877 -0.082479
68 0.014101 0.046367 -0.006336
69 0.044844 -0.118167 -0.151879
70 0.007874 0.094336 -0.061597
71 -0.121176 -0.122673 -0.237830
72 -0.019504 -0.015650 -0.004909
73 0.008546 0.010606 -0.050562
74 0.021727 -0.007750 0.005212
75 0.004048 0.008440 -0.056348
76 -0.004799 0.007607 -0.031207
77 -0.007639 0.007923 -0.055901
78 -0.009107 0.000266 -0.013447
79 -0.007806 0.020820 0.011782
80 -0.005931 -0.016708 0.003891
81 0.000885 0.024155 0.029318
82 -0.000750 -0.016097 0.011862
83 0.004928 0.016995 0.011047
84 0.007657 -0.007670 -0.008635
85 0.000358 0.020793 0.096835
86 0.003669 0.045263 0.073620
87 0.002416 0.030105 0.110975
88 0.004972 0.040122 0.090745
89 -0.004938 0.023830 0.108162
90 -0.011274 0.047005 0.106448
91 0.008154 -0.019793 -0.109065
92 0.002803 -0.011316 -0.101957
93 -0.006852 -0.023757 -0.117082
94 -0.007213 -0.015069 -0.101291
95 -0.001982 -0.018963 -0.106628
96 0.004021 -0.007195 -0.094111
97 -0.001015 0.024632 0.151798
98 -0.001088 0.019272 0.156225
99 -0.000300 0.026908 0.155930
100 -0.000315 0.019823 0.159490
101 0.001876 0.024191 0.152057
102 0.002886 0.017828 0.157323
103 0.003342 -0.016026 0.018874
104 0.003840 -0.018723 0.012431
105 -0.001011 -0.016618 0.013030
106 -0.001669 -0.019048 0.009058
107 -0.002205 -0.015105 0.016952
108 -0.001085 -0.017999 0.015708
109 0.000135 -0.172057 -0.166909
110 -0.000197 -0.168778 -0.170129
111 0.001501 -0.170497 -0.168067
112 0.001326 -0.167687 -0.171146
113 -0.002635 -0.170575 -0.168742
114 -0.001861 -0.167942 -0.172160
115 0.000180 0.067520 -0.204625
116 -0.001488 0.072208 -0.203517
117 -0.002060 0.066727 -0.201636
118 -0.001614 0.070584 -0.202760
119 0.001674 0.064949 -0.203654
120 0.001295 0.071342 -0.202113
121 -0.000171 0.067837 -0.342429
122 -0.000120 0.065988 -0.339297
123 0.000581 0.068973 -0.336357
124 0.000592 0.066748 -0.335791
125 -0.000461 0.067132 -0.349893
126 -0.000288 0.064805 -0.350416
127 -0.000062 -0.029994 -0.205431
128 0.000091 -0.030655 -0.207634
129 0.000119 -0.030753 -0.210340
130 -0.000020 -0.031032 -0.209876
131 -0.000057 -0.028857 -0.197081
132 -0.000140 -0.028913 -0.196056
133 0.002920 -0.018715 -0.028073
----------------------------------------
Tot 0.130598 -0.142068 -1.045188
----------------------------------------
Max 0.778680
Res 0.116695 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.226683 constrained
Stress-tensor-Voigt (kbar): -18.45 -17.17 -8.67 -0.16 -0.42 -0.05
(Free)E + p*V (eV/cell) -117934.1294
Target enthalpy (eV/cell) -117982.9788
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.648 1.880 1.648 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.912 1.633 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.770 1.807 -0.021 1.715 1.806 1.726 -0.096 -0.098 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.656 1.893 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.657 1.878 1.670 -0.082 -0.127 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.784 1.876 -0.047 1.700 1.800 1.727 -0.095 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.667 1.894 1.633 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.718 1.832 1.688 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.746 1.845 -0.025 1.678 1.882 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.620 -0.076 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.791 1.795 -0.013 1.684 1.849 1.719 -0.079 -0.101 -0.087
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.760 1.748 1.750 -0.102 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.800 1.872 -0.048 1.724 1.806 1.728 -0.105 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.806 1.858 -0.041 1.749 1.759 1.757 -0.098 -0.108 -0.103
0.006 0.007 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.794 1.857 -0.039 1.743 1.757 1.748 -0.098 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.748 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.746 1.755 1.743 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.812 1.859 -0.045 1.742 1.816 1.728 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.760 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.137 0.318 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.133 0.324 0.244 1.956 1.979 1.965 1.974 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.113 0.305 0.256 1.952 1.978 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
20 11.132 0.318 0.245 1.971 1.976 1.972 1.977 1.953 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.330 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.144 0.105 0.400 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.233
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.156 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.169 0.223
37 11.189 0.277 0.292 1.978 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.242
38 11.180 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.344 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.006 0.008 0.006 0.006 0.224 0.223 0.242
40 11.181 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.230
41 11.186 0.358 0.227 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.178 0.365 0.219 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.186 0.376 0.213 1.975 1.980 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.233
46 11.180 0.368 0.221 1.977 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.169 0.332 0.243 1.977 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.331 0.238 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.134 0.473 0.034 0.173 0.279 0.154 0.122 0.061 0.141
0.153 0.128 0.113 0.143 0.159
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1624 MB
siesta: ==============================
Begin CG move = 123
==============================
outcoor: Atomic coordinates (fractional):
0.48474544 0.42051320 0.37792396 1 1 O
0.48191262 0.91966405 0.37403197 1 2 O
0.98567010 0.15488754 0.38221683 1 3 O
0.99173541 0.64791788 0.37437825 1 4 O
0.65321760 0.16904759 0.37589771 1 5 O
0.64152439 0.67666633 0.38244546 1 6 O
0.82622016 0.42393532 0.38122343 1 7 O
0.82070765 0.91096641 0.37607780 1 8 O
0.14391000 0.43187629 0.37567010 1 9 O
0.15006080 0.91138194 0.37589142 1 10 O
0.31520551 0.17055400 0.37587509 1 11 O
0.30594757 0.66083507 0.37628838 1 12 O
0.65155271 0.33782434 0.36800627 2 13 Zn
0.65037672 0.83637711 0.36585342 2 14 Zn
0.99429125 0.31998290 0.38429918 2 15 Zn
0.98508971 0.82777442 0.36558240 2 16 Zn
0.31779108 0.33834023 0.36728053 2 17 Zn
0.31781424 0.82969980 0.36671301 2 18 Zn
0.48399944 0.08818356 0.36562126 2 19 Zn
0.48515461 0.58740241 0.36792217 2 20 Zn
0.15142626 0.07900290 0.36754482 2 21 Zn
-0.06868493 0.49326224 0.34853807 2 22 Zn
0.81855159 0.07958088 0.36762480 2 23 Zn
0.80665860 0.59769020 0.38920862 2 24 Zn
0.64605383 0.33447678 0.32456201 1 25 O
0.65308396 0.83024084 0.32296394 1 26 O
0.97960386 0.34370686 0.32427853 1 27 O
0.98473757 0.83606662 0.32261346 1 28 O
0.31775535 0.33712786 0.32364139 1 29 O
0.31559509 0.83009792 0.32287352 1 30 O
0.48392515 0.08343702 0.32202656 1 31 O
0.48447452 0.58685587 0.32401998 1 32 O
0.14996276 0.08857798 0.32351859 1 33 O
0.14664906 0.58336959 0.32680405 1 34 O
0.81880113 0.08804988 0.32357970 1 35 O
0.82415629 0.57737465 0.31940676 1 36 O
0.80632980 0.40262493 0.30689757 2 37 Zn
0.81693477 0.92128254 0.30960062 2 38 Zn
0.15140936 0.41352406 0.30937841 2 39 Zn
0.15237302 0.92151175 0.30965153 2 40 Zn
0.48357773 0.42071083 0.30972676 2 41 Zn
0.48403306 0.91323199 0.30968199 2 42 Zn
0.65063415 0.16938490 0.30930510 2 43 Zn
0.65239428 0.66324920 0.30919660 2 44 Zn
0.31776988 0.17074262 0.30923862 2 45 Zn
0.31706051 0.66386528 0.30920282 2 46 Zn
0.98433775 0.17225217 0.30967233 2 47 Zn
0.98529252 0.67314909 0.30757382 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15915983 0.58540669 0.36640970 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 124
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2874 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8946 -117982.8914 -117982.9763 0.0033 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2195 D
Electric field for dipole correction = 0.000000 -0.000000 0.001995 Ry/Bohr/e
siesta: 2 -117982.9030 -117982.8945 -117982.9792 0.0988 -5.0753
Dipole moment in unit cell = -0.0000 0.0000 -7.2842 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 3 -117982.8943 -117982.8916 -117982.9812 0.0013 -5.0763
Dipole moment in unit cell = -0.0000 0.0000 -7.2846 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 4 -117982.8943 -117982.8916 -117982.9765 0.0013 -5.0762
Dipole moment in unit cell = -0.0000 0.0000 -7.2883 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 5 -117982.8944 -117982.8921 -117982.9770 0.0011 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.2844 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 6 -117982.8942 -117982.8927 -117982.9775 0.0007 -5.0760
Dipole moment in unit cell = -0.0000 0.0000 -7.2845 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 7 -117982.8942 -117982.8929 -117982.9778 0.0005 -5.0760
Dipole moment in unit cell = -0.0000 0.0000 -7.2865 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 8 -117982.8943 -117982.8937 -117982.9786 0.0014 -5.0760
Dipole moment in unit cell = -0.0000 0.0000 -7.2836 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 9 -117982.8943 -117982.8939 -117982.9787 0.0007 -5.0762
Dipole moment in unit cell = -0.0000 0.0000 -7.2847 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 10 -117982.8943 -117982.8940 -117982.9788 0.0004 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2839 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8940
siesta: Atomic forces (eV/Ang):
1 0.044888 0.016628 -0.001401
2 0.005154 0.002751 -0.002098
3 -0.004574 -0.053683 -0.028013
4 -0.038577 -0.016021 -0.056039
5 0.000677 0.001330 0.007716
6 -0.020172 -0.005664 -0.011462
7 0.039491 -0.000626 -0.017118
8 0.001886 0.011629 0.019723
9 -0.014844 -0.024412 0.000021
10 -0.036031 -0.000526 0.014519
11 -0.001162 0.020336 0.003744
12 0.075081 0.028969 0.024078
13 0.026071 0.000550 0.032785
14 0.020544 0.012350 -0.003513
15 -0.009241 0.022973 -0.008621
16 -0.014935 -0.008942 -0.077712
17 0.000877 0.005635 -0.016390
18 0.009890 0.029120 -0.047871
19 -0.001614 -0.004672 0.027928
20 -0.004593 -0.014495 -0.024904
21 -0.009746 0.012659 0.008041
22 0.034299 -0.017835 -0.006523
23 -0.013530 -0.011226 0.037143
24 0.027555 -0.035629 0.030861
25 -0.039277 -0.004055 -0.008062
26 -0.007438 -0.003932 -0.011537
27 0.019861 -0.042049 0.017331
28 0.000199 -0.110335 0.013034
29 0.018538 -0.027424 0.006021
30 -0.007706 0.010014 -0.006447
31 -0.005926 -0.008754 -0.018399
32 0.032278 -0.015778 0.039085
33 -0.002133 -0.017216 -0.016346
34 -0.018049 -0.060434 0.017939
35 -0.009016 -0.011392 -0.013875
36 -0.041734 -0.068921 0.010615
37 -0.011865 0.182286 0.022134
38 0.028418 -0.021939 0.007106
39 -0.000772 -0.042349 -0.019531
40 -0.033746 -0.020564 -0.000217
41 0.000861 -0.007021 -0.017897
42 0.002459 0.016266 0.000313
43 -0.012205 -0.006937 -0.001408
44 0.007875 -0.008971 -0.021172
45 0.001215 -0.006260 -0.007261
46 0.014102 0.034081 -0.034724
47 -0.002432 -0.000983 -0.001048
48 -0.008350 -0.044021 0.009970
49 -0.028904 -0.090456 -0.781931
50 0.005644 0.032766 0.280867
51 -0.012163 0.123127 0.430720
52 -0.004488 0.027382 0.283079
53 0.039649 0.057396 0.409463
54 0.003405 -0.038057 0.265011
55 0.061746 0.133853 0.571018
56 0.011750 -0.061454 0.519560
57 -0.018145 0.171856 0.642795
58 0.162390 -0.002761 0.072786
59 -0.039212 0.099608 0.501353
60 -0.123615 -0.143447 0.699295
61 -0.022108 0.013674 0.093305
62 -0.092428 0.097163 0.140276
63 -0.017354 0.008633 0.157976
64 0.054691 0.069789 0.028909
65 0.045560 0.021517 0.104848
66 0.053924 0.041425 -0.078247
67 0.052888 -0.117135 -0.082435
68 0.014537 0.045931 -0.006032
69 0.045168 -0.118836 -0.150976
70 0.007733 0.095586 -0.063542
71 -0.120863 -0.123511 -0.237641
72 -0.019853 -0.014971 -0.005083
73 0.008504 0.010280 -0.050795
74 0.021872 -0.007457 0.005560
75 0.004000 0.008337 -0.056481
76 -0.004662 0.007595 -0.030951
77 -0.007544 0.007705 -0.055981
78 -0.009288 0.000424 -0.013305
79 -0.007715 0.020942 0.011744
80 -0.006029 -0.016706 0.004020
81 0.000731 0.024346 0.029258
82 -0.000733 -0.016114 0.012122
83 0.004931 0.017218 0.011062
84 0.007697 -0.007842 -0.008362
85 0.000355 0.020774 0.096959
86 0.003740 0.045193 0.073408
87 0.002421 0.030099 0.110986
88 0.004948 0.040127 0.090691
89 -0.004939 0.023774 0.108253
90 -0.011336 0.047016 0.106220
91 0.008188 -0.019801 -0.109074
92 0.002860 -0.011230 -0.102040
93 -0.006817 -0.023874 -0.117195
94 -0.007214 -0.014965 -0.101365
95 -0.002045 -0.018988 -0.106711
96 0.003974 -0.007108 -0.094163
97 -0.001014 0.024627 0.151767
98 -0.001099 0.019276 0.156233
99 -0.000290 0.026902 0.155929
100 -0.000335 0.019851 0.159522
101 0.001856 0.024199 0.152064
102 0.002930 0.017842 0.157369
103 0.003323 -0.016014 0.018909
104 0.003836 -0.018747 0.012467
105 -0.000982 -0.016630 0.013059
106 -0.001654 -0.019067 0.009060
107 -0.002221 -0.015126 0.016955
108 -0.001087 -0.018018 0.015715
109 0.000122 -0.172045 -0.166919
110 -0.000210 -0.168774 -0.170157
111 0.001512 -0.170479 -0.168083
112 0.001334 -0.167692 -0.171161
113 -0.002634 -0.170550 -0.168767
114 -0.001856 -0.167939 -0.172206
115 0.000188 0.067512 -0.204648
116 -0.001481 0.072206 -0.203552
117 -0.002071 0.066715 -0.201667
118 -0.001624 0.070585 -0.202795
119 0.001672 0.064939 -0.203666
120 0.001295 0.071338 -0.202121
121 -0.000174 0.067855 -0.342368
122 -0.000115 0.065995 -0.339228
123 0.000583 0.068984 -0.336297
124 0.000587 0.066753 -0.335718
125 -0.000466 0.067146 -0.349835
126 -0.000286 0.064807 -0.350342
127 -0.000062 -0.030004 -0.205510
128 0.000091 -0.030667 -0.207713
129 0.000119 -0.030762 -0.210418
130 -0.000020 -0.031043 -0.209954
131 -0.000057 -0.028866 -0.197160
132 -0.000140 -0.028925 -0.196135
133 0.010896 -0.012763 -0.031220
----------------------------------------
Tot 0.118867 -0.193248 -1.048842
----------------------------------------
Max 0.781931
Res 0.116477 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.182286 constrained
Stress-tensor-Voigt (kbar): -18.45 -17.17 -8.68 -0.15 -0.42 -0.04
(Free)E + p*V (eV/cell) -117934.1255
Target enthalpy (eV/cell) -117982.9789
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.648 1.880 1.648 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.912 1.633 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.770 1.807 -0.020 1.715 1.806 1.726 -0.096 -0.098 -0.095
0.008 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.656 1.893 1.623 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.657 1.878 1.670 -0.082 -0.127 -0.076
0.007 0.005 0.004 0.005 0.006
7 6.784 1.876 -0.047 1.700 1.800 1.728 -0.095 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.667 1.895 1.633 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.718 1.832 1.688 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.746 1.845 -0.025 1.678 1.882 1.627 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.621 -0.076 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.790 1.795 -0.013 1.683 1.848 1.718 -0.079 -0.101 -0.087
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.760 1.748 1.750 -0.102 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.757 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.800 1.872 -0.048 1.723 1.807 1.729 -0.105 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.806 1.858 -0.041 1.749 1.759 1.757 -0.098 -0.109 -0.103
0.006 0.007 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.752 1.760 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.794 1.857 -0.039 1.743 1.757 1.748 -0.098 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.748 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.712 1.760 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.041 1.746 1.755 1.743 -0.098 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.812 1.859 -0.045 1.742 1.816 1.729 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.840 1.857 -0.046 1.780 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.854 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.811 1.855 -0.041 1.760 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.137 0.318 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.133 0.324 0.244 1.956 1.979 1.965 1.974 1.967 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.113 0.306 0.256 1.952 1.978 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.220 0.229 0.227
19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
20 11.132 0.318 0.245 1.971 1.976 1.972 1.977 1.953 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.330 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.144 0.105 0.401 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.233
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.157 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.169 0.223
37 11.189 0.277 0.292 1.978 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.180 0.364 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.181 0.344 0.238 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.181 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.230
41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.178 0.365 0.219 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.186 0.376 0.213 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.189 0.376 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.233
46 11.180 0.369 0.221 1.977 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.332 0.243 1.977 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.331 0.238 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.134 0.473 0.034 0.173 0.279 0.154 0.122 0.061 0.141
0.153 0.128 0.113 0.143 0.159
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 45. Mean atomic displacement = 0.0062
* Maximum dynamic memory allocated = 1624 MB
siesta: ==============================
Begin CG move = 124
==============================
outcoor: Atomic coordinates (fractional):
0.48502621 0.42071032 0.37792018 1 1 O
0.48186709 0.91962764 0.37403309 1 2 O
0.98559629 0.15465610 0.38215663 1 3 O
0.99118317 0.64754131 0.37414931 1 4 O
0.65306412 0.16903503 0.37589558 1 5 O
0.64126612 0.67664743 0.38243772 1 6 O
0.82662195 0.42395766 0.38129451 1 7 O
0.82069816 0.91109106 0.37607417 1 8 O
0.14388342 0.43174387 0.37567663 1 9 O
0.14987843 0.91137623 0.37589356 1 10 O
0.31511676 0.17070328 0.37589922 1 11 O
0.30639258 0.66092696 0.37625087 1 12 O
0.65180152 0.33787518 0.36810468 2 13 Zn
0.65052582 0.83642535 0.36584485 2 14 Zn
0.99406471 0.31993963 0.38429165 2 15 Zn
0.98501386 0.82781621 0.36543440 2 16 Zn
0.31779813 0.33842120 0.36725444 2 17 Zn
0.31786540 0.82983274 0.36658630 2 18 Zn
0.48393566 0.08810285 0.36565628 2 19 Zn
0.48507640 0.58733274 0.36786664 2 20 Zn
0.15121613 0.07915344 0.36755171 2 21 Zn
-0.06832459 0.49302634 0.34852469 2 22 Zn
0.81838941 0.07956142 0.36767684 2 23 Zn
0.80673906 0.59739145 0.38931094 2 24 Zn
0.64552112 0.33433044 0.32459155 1 25 O
0.65302325 0.83028404 0.32293713 1 26 O
0.97989286 0.34341965 0.32434095 1 27 O
0.98480190 0.83480383 0.32263231 1 28 O
0.31787878 0.33692963 0.32366154 1 29 O
0.31552114 0.83027310 0.32284879 1 30 O
0.48384632 0.08333178 0.32198362 1 31 O
0.48451987 0.58686317 0.32407135 1 32 O
0.14997630 0.08848431 0.32348506 1 33 O
0.14658597 0.58280026 0.32677970 1 34 O
0.81880515 0.08801700 0.32356426 1 35 O
0.82340185 0.57623503 0.31939491 1 36 O
0.80632192 0.40318028 0.30693896 2 37 Zn
0.81726472 0.92105949 0.30962138 2 38 Zn
0.15153422 0.41320777 0.30932583 2 39 Zn
0.15201841 0.92132732 0.30965631 2 40 Zn
0.48361534 0.42071540 0.30971519 2 41 Zn
0.48411425 0.91333940 0.30966753 2 42 Zn
0.65049181 0.16927513 0.30930289 2 43 Zn
0.65236841 0.66316249 0.30917430 2 44 Zn
0.31777998 0.17074302 0.30921872 2 45 Zn
0.31724294 0.66428629 0.30910328 2 46 Zn
0.98437542 0.17220514 0.30966201 2 47 Zn
0.98497117 0.67194385 0.30760789 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15921325 0.58525249 0.36627786 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 125
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2734 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9007 -117982.9219 -117983.0067 0.0442 -5.0733
Dipole moment in unit cell = -0.0000 0.0000 -6.7154 D
Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e
siesta: 2 -117983.3029 -117982.8816 -117982.9664 0.7187 -5.0144
Dipole moment in unit cell = -0.0000 0.0000 -7.2408 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: 3 -117982.9005 -117982.9207 -117982.9876 0.0401 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2444 D
Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e
siesta: 4 -117982.9005 -117982.9205 -117983.0050 0.0397 -5.0758
Dipole moment in unit cell = -0.0000 0.0000 -7.3043 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 5 -117982.8996 -117982.9148 -117982.9993 0.0312 -5.0700
Dipole moment in unit cell = -0.0000 0.0000 -7.3047 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 6 -117982.8985 -117982.9067 -117982.9910 0.0184 -5.0712
Dipole moment in unit cell = -0.0000 0.0000 -7.2869 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 7 -117982.8982 -117982.9035 -117982.9892 0.0185 -5.0737
Dipole moment in unit cell = -0.0000 0.0000 -7.3081 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 8 -117982.8988 -117982.8997 -117982.9859 0.0109 -5.0724
Dipole moment in unit cell = -0.0000 0.0000 -7.3087 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 9 -117982.8989 -117982.8997 -117982.9848 0.0092 -5.0724
Dipole moment in unit cell = -0.0000 0.0000 -7.2828 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 10 -117982.8988 -117982.8982 -117982.9831 0.0039 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2754 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 11 -117982.8989 -117982.8981 -117982.9830 0.0044 -5.0770
Dipole moment in unit cell = -0.0000 0.0000 -7.2824 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 12 -117982.8990 -117982.8979 -117982.9828 0.0022 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2795 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 13 -117982.8988 -117982.8980 -117982.9827 0.0013 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.2797 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 14 -117982.8988 -117982.8981 -117982.9829 0.0017 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.2774 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 15 -117982.8988 -117982.8982 -117982.9830 0.0016 -5.0747
Dipole moment in unit cell = -0.0000 0.0000 -7.2779 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 16 -117982.8988 -117982.8982 -117982.9831 0.0006 -5.0744
Dipole moment in unit cell = -0.0000 0.0000 -7.2774 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 17 -117982.8988 -117982.8982 -117982.9830 0.0004 -5.0745
Dipole moment in unit cell = -0.0000 0.0000 -7.2762 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8982
siesta: Atomic forces (eV/Ang):
1 0.009445 -0.027693 0.006834
2 0.023119 0.004102 -0.003704
3 -0.015995 0.011289 0.003818
4 0.005463 -0.008813 -0.023661
5 0.008714 0.006395 0.014396
6 0.066459 -0.028225 0.003687
7 -0.007969 -0.010095 -0.015860
8 0.022204 -0.018078 0.020284
9 -0.002273 0.004718 -0.004736
10 -0.015143 -0.004584 -0.001640
11 0.003344 -0.002124 -0.003330
12 -0.077049 -0.009163 -0.003766
13 -0.000753 -0.014392 -0.009534
14 -0.019144 -0.012586 0.000061
15 0.044219 -0.027802 0.000032
16 -0.016814 -0.017629 0.006939
17 0.023262 0.004464 -0.004728
18 -0.022857 0.008032 -0.081346
19 -0.017523 0.016236 0.003372
20 0.026814 0.011834 -0.006585
21 0.045568 -0.048831 -0.004360
22 -0.002185 -0.018487 0.042233
23 -0.008801 0.000324 -0.001755
24 -0.050863 0.052047 0.025007
25 0.032791 0.001634 -0.022122
26 0.010492 -0.023715 -0.010517
27 -0.010326 -0.022302 -0.013378
28 -0.017761 -0.054611 -0.037983
29 0.010994 -0.004405 -0.004938
30 -0.003893 -0.001563 -0.018946
31 -0.009996 -0.002976 0.010648
32 -0.000249 -0.006095 -0.009575
33 -0.004709 -0.029777 -0.008526
34 0.021533 -0.048756 -0.021845
35 -0.007741 -0.033170 -0.010892
36 -0.015086 0.071622 0.039471
37 -0.068489 -0.039541 0.013853
38 0.005242 0.008076 0.000392
39 -0.003445 -0.036684 0.009024
40 -0.022497 0.002506 -0.000722
41 -0.014702 0.002279 -0.008433
42 -0.004885 0.003422 -0.002122
43 0.013992 0.008256 0.004237
44 -0.004676 0.015513 -0.008102
45 -0.000084 -0.021066 0.000938
46 0.007019 -0.030537 0.033905
47 -0.016851 0.002618 0.001498
48 0.012759 0.074541 -0.026496
49 -0.026953 -0.095164 -0.774021
50 0.010566 0.029379 0.289132
51 -0.010706 0.124231 0.419996
52 -0.007822 0.023419 0.286414
53 0.035303 0.062630 0.406049
54 0.001737 -0.042109 0.256403
55 0.059552 0.132607 0.565597
56 0.010729 -0.063559 0.519680
57 -0.015202 0.172201 0.637716
58 0.159460 -0.012293 0.090854
59 -0.040626 0.102510 0.495243
60 -0.123229 -0.143468 0.689623
61 -0.023517 0.014286 0.096621
62 -0.092758 0.093124 0.130521
63 -0.015296 0.009238 0.157767
64 0.059425 0.065115 0.022357
65 0.044766 0.021143 0.105376
66 0.048782 0.041003 -0.083920
67 0.056063 -0.120346 -0.086984
68 0.014535 0.056046 -0.010238
69 0.037546 -0.122203 -0.151824
70 0.006641 0.094936 -0.060750
71 -0.115676 -0.126389 -0.233441
72 -0.018566 -0.010534 -0.004328
73 0.008707 0.010152 -0.051257
74 0.021361 -0.006911 0.005588
75 0.003459 0.008180 -0.056723
76 -0.005634 0.008129 -0.027926
77 -0.007244 0.007662 -0.055946
78 -0.007957 0.000488 -0.009685
79 -0.008055 0.021808 0.013298
80 -0.006195 -0.018175 0.005718
81 0.001778 0.025032 0.029650
82 -0.000372 -0.017280 0.012467
83 0.004349 0.017864 0.010973
84 0.007521 -0.008680 -0.007768
85 0.000097 0.020440 0.097049
86 0.002683 0.045848 0.072717
87 0.002430 0.029405 0.110704
88 0.005106 0.040726 0.088354
89 -0.004702 0.023538 0.108583
90 -0.010432 0.047439 0.105189
91 0.007720 -0.020668 -0.110217
92 0.002354 -0.010804 -0.102221
93 -0.006949 -0.023925 -0.117093
94 -0.007170 -0.014561 -0.101276
95 -0.001464 -0.019791 -0.107474
96 0.004419 -0.006666 -0.094270
97 -0.001038 0.024834 0.151928
98 -0.001097 0.019120 0.156799
99 -0.000199 0.027003 0.155904
100 -0.000119 0.019664 0.159795
101 0.001783 0.024285 0.152022
102 0.002734 0.017730 0.157588
103 0.003352 -0.016003 0.019015
104 0.003834 -0.018877 0.012421
105 -0.001132 -0.016502 0.013433
106 -0.001747 -0.019180 0.009221
107 -0.002112 -0.014995 0.017389
108 -0.001024 -0.018114 0.015796
109 0.000198 -0.172009 -0.166913
110 -0.000072 -0.168733 -0.170400
111 0.001428 -0.170477 -0.168058
112 0.001219 -0.167635 -0.171448
113 -0.002619 -0.170565 -0.168716
114 -0.001872 -0.167963 -0.172264
115 0.000068 0.067397 -0.204672
116 -0.001547 0.072293 -0.203537
117 -0.001968 0.066621 -0.201673
118 -0.001549 0.070655 -0.202787
119 0.001692 0.064821 -0.203797
120 0.001284 0.071477 -0.202243
121 -0.000196 0.067893 -0.342342
122 -0.000153 0.065981 -0.339175
123 0.000565 0.069001 -0.336302
124 0.000604 0.066749 -0.335670
125 -0.000436 0.067189 -0.349801
126 -0.000248 0.064791 -0.350297
127 -0.000062 -0.030006 -0.205546
128 0.000085 -0.030669 -0.207754
129 0.000115 -0.030770 -0.210460
130 -0.000018 -0.031052 -0.209995
131 -0.000053 -0.028866 -0.197197
132 -0.000135 -0.028928 -0.196178
133 0.077864 0.036510 0.051658
----------------------------------------
Tot 0.068672 -0.146067 -0.990947
----------------------------------------
Max 0.774021
Res 0.115564 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.081346 constrained
Stress-tensor-Voigt (kbar): -18.32 -17.20 -8.72 -0.14 -0.46 -0.06
(Free)E + p*V (eV/cell) -117934.1936
Target enthalpy (eV/cell) -117982.9831
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.647 1.880 1.648 -0.077 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.652 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.770 1.808 -0.021 1.715 1.805 1.725 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.655 1.878 1.670 -0.082 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.786 1.876 -0.047 1.701 1.800 1.729 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.667 1.895 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.688 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.745 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.655 1.898 1.621 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.788 1.795 -0.013 1.682 1.848 1.715 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.042 1.759 1.747 1.750 -0.102 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.872 -0.047 1.723 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.749 1.759 1.758 -0.099 -0.108 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.752 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.796 1.857 -0.039 1.743 1.758 1.749 -0.098 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.777 1.821 -0.025 1.774 1.713 1.760 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.815 1.860 -0.046 1.742 1.818 1.730 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.751 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.106 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.358 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.138 0.319 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.240 0.233
15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.133 0.324 0.244 1.956 1.979 1.965 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.114 0.305 0.256 1.952 1.977 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.221 0.229 0.227
19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.130 0.316 0.247 1.971 1.975 1.971 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.223
21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.102 0.402 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.233
23 11.139 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.156 0.431 0.214 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.168 0.223
37 11.190 0.277 0.291 1.978 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.367 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.344 0.239 1.976 1.978 1.972 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.182 0.366 0.219 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.177 0.364 0.220 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.186 0.376 0.213 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.005 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.233
46 11.181 0.370 0.220 1.978 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.174 0.279 0.154 0.122 0.061 0.142
0.153 0.128 0.113 0.143 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1628 MB
siesta: ==============================
Begin CG move = 125
==============================
outcoor: Atomic coordinates (fractional):
0.48497989 0.42067780 0.37792081 1 1 O
0.48187460 0.91963365 0.37403291 1 2 O
0.98560847 0.15469428 0.38216656 1 3 O
0.99127427 0.64760344 0.37418708 1 4 O
0.65308944 0.16903710 0.37589593 1 5 O
0.64130873 0.67665055 0.38243900 1 6 O
0.82655566 0.42395398 0.38128278 1 7 O
0.82069973 0.91107050 0.37607477 1 8 O
0.14388780 0.43176572 0.37567555 1 9 O
0.14990852 0.91137717 0.37589320 1 10 O
0.31513140 0.17067865 0.37589524 1 11 O
0.30631916 0.66091180 0.37625706 1 12 O
0.65176048 0.33786679 0.36808845 2 13 Zn
0.65050122 0.83641739 0.36584627 2 14 Zn
0.99410208 0.31994677 0.38429289 2 15 Zn
0.98502637 0.82780932 0.36545882 2 16 Zn
0.31779697 0.33840784 0.36725875 2 17 Zn
0.31785696 0.82981081 0.36660721 2 18 Zn
0.48394618 0.08811617 0.36565051 2 19 Zn
0.48508930 0.58734423 0.36787580 2 20 Zn
0.15125080 0.07912860 0.36755057 2 21 Zn
-0.06838404 0.49306526 0.34852690 2 22 Zn
0.81841616 0.07956463 0.36766826 2 23 Zn
0.80672579 0.59744074 0.38929406 2 24 Zn
0.64560900 0.33435458 0.32458668 1 25 O
0.65303327 0.83027691 0.32294155 1 26 O
0.97984518 0.34346703 0.32433065 1 27 O
0.98479129 0.83501216 0.32262920 1 28 O
0.31785842 0.33696233 0.32365822 1 29 O
0.31553334 0.83024420 0.32285287 1 30 O
0.48385932 0.08334914 0.32199070 1 31 O
0.48451239 0.58686196 0.32406288 1 32 O
0.14997406 0.08849976 0.32349059 1 33 O
0.14659638 0.58289419 0.32678372 1 34 O
0.81880449 0.08802242 0.32356681 1 35 O
0.82352631 0.57642303 0.31939687 1 36 O
0.80632322 0.40308867 0.30693213 2 37 Zn
0.81721029 0.92109629 0.30961796 2 38 Zn
0.15151362 0.41325995 0.30933450 2 39 Zn
0.15207691 0.92135775 0.30965552 2 40 Zn
0.48360914 0.42071464 0.30971710 2 41 Zn
0.48410086 0.91332168 0.30966992 2 42 Zn
0.65051529 0.16929324 0.30930325 2 43 Zn
0.65237268 0.66317680 0.30917798 2 44 Zn
0.31777832 0.17074296 0.30922200 2 45 Zn
0.31721284 0.66421683 0.30911970 2 46 Zn
0.98436920 0.17221290 0.30966372 2 47 Zn
0.98502419 0.67214268 0.30760227 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15920443 0.58527793 0.36629961 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 126
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2770 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8990 -117982.8942 -117982.9791 0.0139 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.3913 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 2 -117982.9193 -117982.8968 -117982.9817 0.2829 -5.0548
Dipole moment in unit cell = -0.0000 0.0000 -7.2800 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 3 -117982.8990 -117982.8944 -117982.9811 0.0133 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.2810 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 4 -117982.8989 -117982.8945 -117982.9794 0.0129 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.2737 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 5 -117982.8990 -117982.8958 -117982.9807 0.0094 -5.0758
Dipole moment in unit cell = -0.0000 0.0000 -7.2787 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 6 -117982.8991 -117982.8972 -117982.9821 0.0047 -5.0751
Dipole moment in unit cell = -0.0000 0.0000 -7.2793 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117982.8991 -117982.8977 -117982.9824 0.0031 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2748 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 8 -117982.8990 -117982.8983 -117982.9830 0.0015 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.2766 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 9 -117982.8989 -117982.8987 -117982.9834 0.0006 -5.0747
Dipole moment in unit cell = -0.0000 0.0000 -7.2775 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 10 -117982.8989 -117982.8987 -117982.9836 0.0005 -5.0746
Dipole moment in unit cell = -0.0000 0.0000 -7.2769 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8988
siesta: Atomic forces (eV/Ang):
1 0.014243 -0.020776 0.006115
2 0.020183 0.004475 -0.003997
3 -0.014943 0.002643 -0.000066
4 0.000846 -0.009294 -0.029174
5 0.007813 0.005825 0.013897
6 0.053989 -0.025473 0.002230
7 -0.002046 -0.009548 -0.016835
8 0.018899 -0.013994 0.020160
9 -0.003925 -0.000600 -0.004462
10 -0.017362 -0.003763 -0.000063
11 0.002635 0.000963 -0.002386
12 -0.053455 -0.002553 -0.000306
13 0.002347 -0.012088 -0.003258
14 -0.013450 -0.008834 -0.000516
15 0.037689 -0.021074 -0.001787
16 -0.017071 -0.017036 -0.005890
17 0.020216 0.004175 -0.006178
18 -0.017250 0.010016 -0.073954
19 -0.014671 0.013302 0.007096
20 0.021880 0.008557 -0.009365
21 0.037277 -0.041714 -0.002262
22 0.000124 -0.022185 0.029989
23 -0.012440 -0.004558 0.002738
24 -0.039307 0.035682 0.022666
25 0.024243 0.001105 -0.020154
26 0.007608 -0.021137 -0.010095
27 -0.006668 -0.024563 -0.010273
28 -0.015507 -0.058935 -0.031302
29 0.011822 -0.007979 -0.004497
30 -0.003956 -0.000114 -0.016535
31 -0.009504 -0.003702 0.006585
32 0.003930 -0.007002 -0.003447
33 -0.004751 -0.028285 -0.009182
34 0.016693 -0.051259 -0.016889
35 -0.007404 -0.030395 -0.010622
36 -0.016027 0.051850 0.034339
37 -0.063844 -0.003964 0.015246
38 0.011364 0.000800 0.001897
39 -0.003320 -0.036675 0.006193
40 -0.027284 0.002522 -0.002223
41 -0.012805 0.000902 -0.008882
42 -0.004322 0.005331 -0.002006
43 0.009877 0.006090 0.002983
44 -0.003165 0.010805 -0.009358
45 0.000149 -0.018770 -0.000273
46 0.010033 -0.020554 0.026132
47 -0.014352 0.002752 0.001437
48 0.005985 0.047378 -0.019838
49 -0.026903 -0.094484 -0.774836
50 0.010228 0.030111 0.287571
51 -0.011019 0.123692 0.421534
52 -0.007605 0.024470 0.285417
53 0.035962 0.061801 0.406785
54 0.001908 -0.041492 0.257484
55 0.059316 0.132886 0.566251
56 0.010664 -0.063304 0.519730
57 -0.015405 0.172213 0.638264
58 0.159294 -0.012472 0.088176
59 -0.040088 0.102377 0.496127
60 -0.122701 -0.143281 0.690199
61 -0.023276 0.014216 0.096236
62 -0.092679 0.094022 0.131957
63 -0.015578 0.009017 0.157947
64 0.058469 0.065869 0.023290
65 0.044830 0.021127 0.105469
66 0.049786 0.041337 -0.082782
67 0.055410 -0.119689 -0.086340
68 0.014347 0.054052 -0.009288
69 0.038813 -0.121691 -0.151754
70 0.006900 0.095252 -0.061271
71 -0.116459 -0.125974 -0.234150
72 -0.018685 -0.011318 -0.004347
73 0.008549 0.010128 -0.051262
74 0.021434 -0.007066 0.005486
75 0.003548 0.008244 -0.056545
76 -0.005449 0.008034 -0.028551
77 -0.007175 0.007653 -0.055980
78 -0.008190 0.000496 -0.010453
79 -0.007887 0.021552 0.012996
80 -0.006124 -0.017820 0.005458
81 0.001614 0.024838 0.029499
82 -0.000379 -0.016997 0.012261
83 0.004303 0.017676 0.010992
84 0.007433 -0.008406 -0.007917
85 0.000147 0.020468 0.097078
86 0.002815 0.045685 0.072943
87 0.002396 0.029528 0.110694
88 0.005077 0.040638 0.088741
89 -0.004722 0.023588 0.108475
90 -0.010539 0.047375 0.105413
91 0.007804 -0.020477 -0.109990
92 0.002427 -0.010919 -0.102163
93 -0.006935 -0.023845 -0.117083
94 -0.007150 -0.014696 -0.101221
95 -0.001560 -0.019595 -0.107346
96 0.004329 -0.006778 -0.094300
97 -0.000995 0.024766 0.151897
98 -0.001104 0.019169 0.156662
99 -0.000231 0.026977 0.155899
100 -0.000132 0.019723 0.159717
101 0.001785 0.024233 0.152035
102 0.002765 0.017752 0.157510
103 0.003343 -0.016020 0.018966
104 0.003812 -0.018823 0.012416
105 -0.001102 -0.016552 0.013341
106 -0.001729 -0.019127 0.009159
107 -0.002122 -0.015045 0.017288
108 -0.001021 -0.018075 0.015772
109 0.000191 -0.172008 -0.166897
110 -0.000096 -0.168718 -0.170312
111 0.001445 -0.170465 -0.168034
112 0.001232 -0.167623 -0.171344
113 -0.002627 -0.170550 -0.168711
114 -0.001865 -0.167946 -0.172192
115 0.000083 0.067405 -0.204641
116 -0.001532 0.072264 -0.203524
117 -0.001980 0.066626 -0.201648
118 -0.001564 0.070631 -0.202771
119 0.001689 0.064825 -0.203742
120 0.001289 0.071442 -0.202200
121 -0.000189 0.067882 -0.342368
122 -0.000139 0.065971 -0.339209
123 0.000568 0.068991 -0.336329
124 0.000592 0.066738 -0.335707
125 -0.000440 0.067173 -0.349841
126 -0.000266 0.064780 -0.350324
127 -0.000062 -0.029995 -0.205496
128 0.000084 -0.030665 -0.207706
129 0.000117 -0.030760 -0.210410
130 -0.000018 -0.031047 -0.209946
131 -0.000054 -0.028856 -0.197148
132 -0.000135 -0.028925 -0.196130
133 0.069104 0.028399 0.039653
----------------------------------------
Tot 0.071006 -0.169067 -1.007790
----------------------------------------
Max 0.774836
Res 0.115317 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.073954 constrained
Stress-tensor-Voigt (kbar): -18.34 -17.19 -8.71 -0.14 -0.46 -0.06
(Free)E + p*V (eV/cell) -117934.1926
Target enthalpy (eV/cell) -117982.9836
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.632 1.894 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.648 1.880 1.648 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.770 1.808 -0.021 1.715 1.805 1.725 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.656 1.878 1.670 -0.082 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.047 1.701 1.800 1.728 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.667 1.895 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.688 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.745 1.846 -0.025 1.678 1.882 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.655 1.898 1.621 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.788 1.795 -0.013 1.682 1.848 1.716 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.042 1.759 1.747 1.750 -0.102 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.872 -0.047 1.723 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.749 1.759 1.758 -0.098 -0.108 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.752 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.795 1.857 -0.039 1.743 1.758 1.749 -0.098 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.764 1.742 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.747 1.755 1.740 -0.098 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.777 1.821 -0.025 1.773 1.713 1.760 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.860 -0.046 1.742 1.818 1.730 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.110 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.751 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.358 0.223 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.138 0.319 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.133 0.324 0.244 1.956 1.979 1.965 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.114 0.305 0.256 1.952 1.977 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.011 0.221 0.229 0.227
19 11.135 0.327 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.131 0.316 0.247 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.223
21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.143 0.103 0.401 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.233
23 11.140 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.156 0.431 0.214 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.169 0.223
37 11.190 0.277 0.292 1.978 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.236 0.243 0.243
38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.344 0.239 1.976 1.978 1.972 1.977 1.976 0.005
0.006 0.008 0.006 0.006 0.224 0.223 0.242
40 11.182 0.366 0.220 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.177 0.364 0.220 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.186 0.376 0.213 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.233
46 11.181 0.370 0.220 1.978 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.975 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.005 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.137 0.476 0.034 0.174 0.279 0.154 0.122 0.061 0.142
0.153 0.128 0.113 0.143 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 46. Mean atomic displacement = 0.0052
* Maximum dynamic memory allocated = 1628 MB
siesta: ==============================
Begin CG move = 126
==============================
outcoor: Atomic coordinates (fractional):
0.48527189 0.42060423 0.37793108 1 1 O
0.48205109 0.91965273 0.37402547 1 2 O
0.98542027 0.15459321 0.38213422 1 3 O
0.99098716 0.64732182 0.37400595 1 4 O
0.65308505 0.16908058 0.37592272 1 5 O
0.64170780 0.67642089 0.38243933 1 6 O
0.82675031 0.42388364 0.38128699 1 7 O
0.82088273 0.91101659 0.37611333 1 8 O
0.14383452 0.43168969 0.37567008 1 9 O
0.14963814 0.91134168 0.37589422 1 10 O
0.31511013 0.17076683 0.37590335 1 11 O
0.30602533 0.66093897 0.37623638 1 12 O
0.65191699 0.33778982 0.36813457 2 13 Zn
0.65044715 0.83636707 0.36584065 2 14 Zn
0.99435592 0.31974199 0.38428527 2 15 Zn
0.98481589 0.82768486 0.36536779 2 16 Zn
0.31800193 0.33848716 0.36723237 2 17 Zn
0.31771267 0.82996828 0.36639080 2 18 Zn
0.48376604 0.08818762 0.36568350 2 19 Zn
0.48526519 0.58738070 0.36782727 2 20 Zn
0.15150932 0.07884964 0.36754971 2 21 Zn
-0.06818997 0.49274782 0.34858000 2 22 Zn
0.81820557 0.07951494 0.36770161 2 23 Zn
0.80637768 0.59758839 0.38939436 2 24 Zn
0.64556520 0.33428579 0.32456199 1 25 O
0.65307650 0.83011786 0.32290692 1 26 O
0.97993348 0.34310164 0.32434341 1 27 O
0.98467139 0.83382845 0.32257639 1 28 O
0.31804212 0.33678748 0.32365996 1 29 O
0.31545440 0.83033696 0.32280642 1 30 O
0.48372255 0.08326092 0.32198095 1 31 O
0.48457578 0.58680552 0.32408344 1 32 O
0.14993403 0.08820586 0.32345420 1 33 O
0.14672873 0.58214774 0.32673675 1 34 O
0.81873296 0.08774287 0.32353720 1 35 O
0.82296308 0.57626005 0.31945952 1 36 O
0.80568364 0.40335169 0.30698492 2 37 Zn
0.81749995 0.92098382 0.30963288 2 38 Zn
0.15154740 0.41277461 0.30931881 2 39 Zn
0.15161562 0.92128079 0.30965362 2 40 Zn
0.48350183 0.42072486 0.30969306 2 41 Zn
0.48410130 0.91342511 0.30965815 2 42 Zn
0.65053742 0.16928699 0.30930806 2 43 Zn
0.65232734 0.66322351 0.30914724 2 44 Zn
0.31778521 0.17058140 0.30921080 2 45 Zn
0.31741031 0.66426499 0.30911893 2 46 Zn
0.98424653 0.17221145 0.30966108 2 47 Zn
0.98491179 0.67190604 0.30758064 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15992073 0.58544017 0.36630874 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 127
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.1717 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9015 -117982.8940 -117982.9789 0.0220 -5.0869
Dipole moment in unit cell = -0.0000 0.0000 -11.6231 D
Electric field for dipole correction = 0.000000 -0.000000 0.003213 Ry/Bohr/e
siesta: 2 -117984.0539 -117982.7431 -117982.8310 1.2808 -4.2236
Dipole moment in unit cell = -0.0000 0.0000 -7.3013 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 3 -117982.9009 -117982.8927 -117982.9455 0.0214 -5.0737
Dipole moment in unit cell = -0.0000 0.0000 -7.3278 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 4 -117982.9013 -117982.8924 -117982.9770 0.0210 -5.0707
Dipole moment in unit cell = -0.0000 0.0000 -7.3048 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 5 -117982.9007 -117982.8929 -117982.9769 0.0198 -5.0729
Dipole moment in unit cell = -0.0000 0.0000 -7.2601 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 6 -117982.9000 -117982.8939 -117982.9783 0.0182 -5.0775
Dipole moment in unit cell = -0.0000 0.0000 -7.2818 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 7 -117982.8997 -117982.8958 -117982.9811 0.0094 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.2289 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 8 -117982.8993 -117982.8973 -117982.9825 0.0112 -5.0823
Dipole moment in unit cell = -0.0000 0.0000 -7.2730 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 9 -117982.8999 -117982.8972 -117982.9839 0.0054 -5.0781
Dipole moment in unit cell = -0.0000 0.0000 -7.2820 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 10 -117982.9000 -117982.8974 -117982.9826 0.0058 -5.0773
Dipole moment in unit cell = -0.0000 0.0000 -7.2893 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 11 -117982.9001 -117982.8980 -117982.9830 0.0033 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.2977 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 12 -117982.9000 -117982.8981 -117982.9828 0.0015 -5.0755
Dipole moment in unit cell = -0.0000 0.0000 -7.2917 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 13 -117982.8999 -117982.8983 -117982.9828 0.0012 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2839 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 14 -117982.8996 -117982.8986 -117982.9833 0.0011 -5.0767
Dipole moment in unit cell = -0.0000 0.0000 -7.2871 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 15 -117982.8996 -117982.8988 -117982.9838 0.0012 -5.0763
Dipole moment in unit cell = -0.0000 0.0000 -7.2849 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 16 -117982.8996 -117982.8989 -117982.9839 0.0005 -5.0764
Dipole moment in unit cell = -0.0000 0.0000 -7.2849 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 17 -117982.8995 -117982.8989 -117982.9839 0.0004 -5.0764
Dipole moment in unit cell = -0.0000 0.0000 -7.2846 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8991
siesta: Atomic forces (eV/Ang):
1 -0.011455 0.009848 0.002101
2 -0.024831 -0.009197 -0.010130
3 0.026205 -0.020792 -0.007377
4 0.037251 -0.015795 0.018321
5 -0.006214 -0.011733 0.008676
6 -0.063918 0.041526 -0.023072
7 -0.022087 -0.000747 0.006776
8 -0.020595 -0.014304 0.004605
9 0.030754 0.032247 -0.009079
10 0.002505 -0.041523 -0.009953
11 -0.012375 0.001169 -0.001498
12 0.138408 0.095064 0.032630
13 0.007583 0.006379 -0.021879
14 0.031755 -0.009752 0.004181
15 0.005609 0.037764 0.005046
16 0.012500 -0.030410 0.033729
17 -0.008569 0.000449 0.002615
18 0.003953 -0.004192 -0.084683
19 0.018940 -0.000114 -0.010638
20 -0.004702 -0.001147 0.027687
21 -0.019694 0.049912 0.003424
22 0.000966 0.016110 0.003431
23 0.017178 0.000116 -0.011539
24 0.133631 -0.067479 0.020229
25 -0.022564 -0.020995 0.012050
26 0.000976 0.008689 0.001792
27 -0.053061 -0.000696 -0.030391
28 -0.000380 0.064031 -0.014183
29 0.007812 -0.012867 -0.005387
30 -0.008046 -0.007568 -0.031455
31 0.013518 0.006884 0.018591
32 -0.002699 -0.001777 -0.009119
33 -0.012311 -0.004350 0.001790
34 0.036878 -0.022576 -0.014219
35 -0.002806 -0.015211 0.004721
36 0.030393 0.054067 0.031203
37 0.069315 -0.046687 -0.017063
38 -0.028878 -0.003854 -0.006904
39 -0.009075 0.014787 0.011353
40 0.005738 -0.017832 -0.007785
41 0.002953 -0.002786 0.002575
42 0.012961 -0.009755 -0.003351
43 0.000465 -0.007576 0.001769
44 0.003233 -0.002492 -0.001474
45 -0.007263 -0.000869 0.000672
46 -0.043708 -0.042388 0.021175
47 -0.004256 -0.006054 0.005406
48 0.009571 -0.052656 -0.018418
49 -0.026648 -0.096402 -0.747896
50 0.012986 0.028328 0.289256
51 -0.007550 0.118528 0.411094
52 -0.010571 0.022177 0.284632
53 0.035397 0.063635 0.401543
54 0.001320 -0.041973 0.252314
55 0.057561 0.132277 0.565251
56 0.007249 -0.063901 0.510268
57 -0.014780 0.168840 0.633842
58 0.157229 -0.016831 0.073684
59 -0.040018 0.102159 0.492370
60 -0.118720 -0.142360 0.689713
61 -0.022974 0.014109 0.098563
62 -0.090790 0.089610 0.132368
63 -0.014170 0.009501 0.157966
64 0.057587 0.067165 0.020666
65 0.042964 0.021678 0.106748
66 0.048849 0.039361 -0.077468
67 0.051908 -0.119621 -0.087415
68 0.013646 0.054417 -0.007914
69 0.035386 -0.119790 -0.145153
70 0.005799 0.094173 -0.061720
71 -0.110927 -0.126560 -0.232776
72 -0.017144 -0.009253 -0.002511
73 0.008292 0.010038 -0.052477
74 0.020822 -0.006292 0.003955
75 0.003363 0.008211 -0.057104
76 -0.005362 0.007877 -0.028393
77 -0.006775 0.007511 -0.056847
78 -0.007657 0.000696 -0.011118
79 -0.007126 0.021559 0.012527
80 -0.006040 -0.017836 0.004893
81 0.001651 0.024799 0.027427
82 -0.000234 -0.017269 0.011098
83 0.003415 0.017727 0.010096
84 0.007192 -0.008639 -0.008275
85 0.000067 0.020769 0.097831
86 0.002586 0.045716 0.073486
87 0.002139 0.029449 0.110940
88 0.004803 0.040682 0.089037
89 -0.004368 0.023595 0.108981
90 -0.010034 0.047234 0.105430
91 0.007262 -0.020694 -0.109328
92 0.002171 -0.010853 -0.101699
93 -0.006557 -0.023933 -0.116091
94 -0.006859 -0.014520 -0.100661
95 -0.001387 -0.019910 -0.107366
96 0.004317 -0.006790 -0.093985
97 -0.000948 0.024803 0.151745
98 -0.001019 0.019152 0.156623
99 -0.000213 0.026913 0.155554
100 -0.000100 0.019667 0.159471
101 0.001708 0.024242 0.151849
102 0.002645 0.017760 0.157407
103 0.003254 -0.015980 0.018729
104 0.003780 -0.018839 0.012213
105 -0.001125 -0.016451 0.013283
106 -0.001736 -0.019139 0.009103
107 -0.002030 -0.014971 0.017133
108 -0.000974 -0.018076 0.015561
109 0.000184 -0.172014 -0.166894
110 -0.000078 -0.168754 -0.170367
111 0.001366 -0.170513 -0.167977
112 0.001162 -0.167684 -0.171337
113 -0.002566 -0.170587 -0.168637
114 -0.001819 -0.168016 -0.172146
115 0.000058 0.067391 -0.204563
116 -0.001544 0.072301 -0.203470
117 -0.001919 0.066642 -0.201655
118 -0.001508 0.070673 -0.202798
119 0.001646 0.064823 -0.203778
120 0.001230 0.071498 -0.202226
121 -0.000195 0.067884 -0.342410
122 -0.000154 0.065979 -0.339237
123 0.000550 0.068984 -0.336383
124 0.000567 0.066749 -0.335759
125 -0.000442 0.067185 -0.349893
126 -0.000240 0.064778 -0.350385
127 -0.000062 -0.029990 -0.205457
128 0.000082 -0.030655 -0.207667
129 0.000114 -0.030758 -0.210373
130 -0.000019 -0.031042 -0.209905
131 -0.000052 -0.028852 -0.197111
132 -0.000132 -0.028919 -0.196090
133 -0.194728 -0.110127 -0.031620
----------------------------------------
Tot 0.135578 -0.082684 -1.022733
----------------------------------------
Max 0.747896
Res 0.115498 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.194728 constrained
Stress-tensor-Voigt (kbar): -18.25 -17.28 -8.72 -0.15 -0.51 -0.07
(Free)E + p*V (eV/cell) -117934.1873
Target enthalpy (eV/cell) -117982.9841
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.648 1.879 1.648 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.631 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.808 -0.021 1.715 1.805 1.724 -0.096 -0.098 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.737 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.657 1.877 1.670 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.047 1.701 1.800 1.728 -0.096 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.764 1.790 -0.011 1.715 1.833 1.688 -0.087 -0.099 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.620 -0.076 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.791 1.795 -0.014 1.684 1.846 1.719 -0.080 -0.100 -0.087
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.748 1.750 -0.101 -0.107 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.743 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.798 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.809 1.858 -0.042 1.748 1.761 1.760 -0.098 -0.109 -0.104
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.797 1.857 -0.039 1.744 1.758 1.750 -0.098 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.743 -0.100 -0.108 -0.098
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.741 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.712 1.760 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.744 1.756 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.860 -0.046 1.741 1.819 1.730 -0.106 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.358 0.223 1.966 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.133 0.323 0.244 1.956 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.305 0.256 1.953 1.977 1.964 1.975 1.960 0.011
0.008 0.010 0.008 0.010 0.221 0.229 0.227
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.131 0.317 0.246 1.971 1.976 1.972 1.977 1.953 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.104 0.399 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.155 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009
0.004 0.002 0.006 0.011 0.213 0.168 0.223
37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.976 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.182 0.366 0.220 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.008 0.005 0.006 0.232 0.227 0.235
42 11.177 0.364 0.220 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.373 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.374 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.181 0.371 0.220 1.977 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.167 0.329 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.135 0.475 0.034 0.173 0.279 0.154 0.122 0.061 0.141
0.152 0.128 0.113 0.143 0.159
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1632 MB
siesta: ==============================
Begin CG move = 127
==============================
outcoor: Atomic coordinates (fractional):
0.48514974 0.42063500 0.37792678 1 1 O
0.48197726 0.91964475 0.37402858 1 2 O
0.98549900 0.15463549 0.38214775 1 3 O
0.99110726 0.64743963 0.37408172 1 4 O
0.65308688 0.16906239 0.37591151 1 5 O
0.64154086 0.67651697 0.38243919 1 6 O
0.82666889 0.42391306 0.38128523 1 7 O
0.82080618 0.91103914 0.37609720 1 8 O
0.14385681 0.43172149 0.37567237 1 9 O
0.14975125 0.91135653 0.37589380 1 10 O
0.31511902 0.17072995 0.37589996 1 11 O
0.30614825 0.66092760 0.37624503 1 12 O
0.65185152 0.33782202 0.36811527 2 13 Zn
0.65046977 0.83638812 0.36584300 2 14 Zn
0.99424974 0.31982766 0.38428846 2 15 Zn
0.98490394 0.82773692 0.36540587 2 16 Zn
0.31791619 0.33845398 0.36724341 2 17 Zn
0.31777303 0.82990240 0.36648133 2 18 Zn
0.48384140 0.08815773 0.36566970 2 19 Zn
0.48519161 0.58736544 0.36784757 2 20 Zn
0.15140117 0.07896634 0.36755007 2 21 Zn
-0.06827116 0.49288061 0.34855779 2 22 Zn
0.81829367 0.07953573 0.36768766 2 23 Zn
0.80652330 0.59752662 0.38935240 2 24 Zn
0.64558352 0.33431457 0.32457232 1 25 O
0.65305841 0.83018439 0.32292140 1 26 O
0.97989654 0.34325449 0.32433808 1 27 O
0.98472155 0.83432362 0.32259848 1 28 O
0.31796527 0.33686062 0.32365923 1 29 O
0.31548742 0.83029816 0.32282585 1 30 O
0.48377977 0.08329782 0.32198503 1 31 O
0.48454926 0.58682913 0.32407484 1 32 O
0.14995078 0.08832881 0.32346942 1 33 O
0.14667337 0.58246000 0.32675640 1 34 O
0.81876288 0.08785981 0.32354958 1 35 O
0.82319869 0.57632823 0.31943331 1 36 O
0.80595119 0.40324166 0.30696284 2 37 Zn
0.81737878 0.92103087 0.30962664 2 38 Zn
0.15153327 0.41297764 0.30932537 2 39 Zn
0.15180859 0.92131298 0.30965442 2 40 Zn
0.48354672 0.42072059 0.30970311 2 41 Zn
0.48410111 0.91338184 0.30966307 2 42 Zn
0.65052816 0.16928960 0.30930605 2 43 Zn
0.65234631 0.66320397 0.30916010 2 44 Zn
0.31778233 0.17064898 0.30921549 2 45 Zn
0.31732771 0.66424484 0.30911925 2 46 Zn
0.98429785 0.17221205 0.30966218 2 47 Zn
0.98495881 0.67200503 0.30758969 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15962108 0.58537230 0.36630492 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 128
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3239 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9018 -117982.9018 -117982.9868 0.0433 -5.0712
Dipole moment in unit cell = -0.0000 0.0000 -5.9445 D
Electric field for dipole correction = 0.000000 -0.000000 0.001643 Ry/Bohr/e
siesta: 2 -117983.4213 -117982.9044 -117982.9883 0.1167 -5.1119
Dipole moment in unit cell = -0.0000 0.0000 -7.3011 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 3 -117982.9011 -117982.9019 -117982.9681 0.0416 -5.0737
Dipole moment in unit cell = -0.0000 0.0000 -7.2786 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 4 -117982.9006 -117982.9020 -117982.9865 0.0393 -5.0761
Dipole moment in unit cell = -0.0000 0.0000 -7.2885 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 5 -117982.9011 -117982.9008 -117982.9860 0.0238 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.2852 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 6 -117982.9012 -117982.8998 -117982.9843 0.0103 -5.0755
Dipole moment in unit cell = -0.0000 0.0000 -7.3050 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 7 -117982.9011 -117982.8993 -117982.9838 0.0040 -5.0732
Dipole moment in unit cell = -0.0000 0.0000 -7.2862 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 8 -117982.9007 -117982.8994 -117982.9839 0.0021 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2841 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 9 -117982.9007 -117982.8995 -117982.9844 0.0023 -5.0751
Dipole moment in unit cell = -0.0000 0.0000 -7.2804 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 10 -117982.9006 -117982.8996 -117982.9845 0.0010 -5.0757
Dipole moment in unit cell = -0.0000 0.0000 -7.2800 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 11 -117982.9007 -117982.8997 -117982.9847 0.0004 -5.0757
Dipole moment in unit cell = -0.0000 0.0000 -7.2804 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8998
siesta: Atomic forces (eV/Ang):
1 -0.001297 -0.001319 0.003582
2 -0.007772 -0.004588 -0.008722
3 0.011152 -0.011788 -0.004652
4 0.021603 -0.011239 0.003582
5 -0.001037 -0.004939 0.009896
6 -0.019007 0.015630 -0.011870
7 -0.013621 -0.005837 -0.000508
8 -0.005938 -0.014028 0.009438
9 0.017348 0.018452 -0.006324
10 -0.004813 -0.026720 -0.007727
11 -0.006654 0.000506 -0.002027
12 0.058834 0.053034 0.016251
13 0.007060 -0.001568 -0.015532
14 0.014452 -0.010007 0.002356
15 0.013881 0.015334 0.001505
16 0.000118 -0.025874 0.017744
17 0.004472 0.001403 -0.001960
18 -0.004712 0.003893 -0.082830
19 0.004641 0.006022 -0.003266
20 0.007512 0.001574 0.012163
21 0.003111 0.019423 0.000690
22 0.002310 0.005111 0.012481
23 0.008225 -0.000833 -0.004409
24 0.067061 -0.021593 0.015315
25 -0.004821 -0.012210 -0.000009
26 0.002886 -0.001842 -0.001916
27 -0.035928 -0.009494 -0.023081
28 -0.006191 0.019031 -0.020227
29 0.009191 -0.011018 -0.005112
30 -0.006411 -0.004901 -0.024729
31 0.004662 0.002738 0.014589
32 -0.000470 -0.003239 -0.007107
33 -0.010412 -0.014047 -0.001806
34 0.028990 -0.033844 -0.015251
35 -0.004335 -0.021656 0.000093
36 0.013189 0.050513 0.030864
37 0.018215 -0.028284 -0.001351
38 -0.016546 -0.005225 -0.005211
39 -0.007778 -0.008334 0.009274
40 -0.002217 -0.013314 -0.004291
41 -0.004848 -0.002688 -0.004285
42 0.005424 -0.003821 -0.003005
43 0.004238 -0.002213 0.001701
44 0.002216 0.001365 -0.002719
45 -0.007034 -0.009807 0.000774
46 -0.022214 -0.035683 0.023569
47 -0.008325 -0.002503 0.003754
48 0.004759 -0.012824 -0.017388
49 -0.027135 -0.094847 -0.758316
50 0.012404 0.029321 0.288290
51 -0.008931 0.120039 0.414991
52 -0.010213 0.023323 0.284418
53 0.035830 0.063046 0.403372
54 0.001862 -0.041755 0.253906
55 0.058129 0.132632 0.565490
56 0.008610 -0.064097 0.513889
57 -0.014948 0.170133 0.635372
58 0.157801 -0.015786 0.079053
59 -0.040102 0.102581 0.493597
60 -0.120119 -0.142807 0.689533
61 -0.023167 0.014185 0.098108
62 -0.091404 0.091498 0.132386
63 -0.014836 0.009143 0.158484
64 0.057897 0.066658 0.022134
65 0.043902 0.021409 0.106788
66 0.049190 0.040401 -0.078957
67 0.053416 -0.119656 -0.086437
68 0.013909 0.054254 -0.007745
69 0.036851 -0.120676 -0.147522
70 0.006404 0.094573 -0.060879
71 -0.113160 -0.126515 -0.232989
72 -0.017885 -0.010205 -0.002610
73 0.008381 0.010078 -0.052322
74 0.021054 -0.006644 0.004223
75 0.003462 0.008267 -0.057247
76 -0.005385 0.007917 -0.028852
77 -0.006949 0.007571 -0.056892
78 -0.007852 0.000567 -0.011190
79 -0.007451 0.021614 0.012343
80 -0.006060 -0.017879 0.004706
81 0.001688 0.024849 0.027874
82 -0.000338 -0.017185 0.011239
83 0.003785 0.017786 0.010074
84 0.007300 -0.008543 -0.008522
85 0.000115 0.020557 0.097892
86 0.002679 0.045710 0.073522
87 0.002233 0.029412 0.111197
88 0.004940 0.040704 0.089264
89 -0.004521 0.023526 0.109105
90 -0.010262 0.047322 0.105721
91 0.007492 -0.020620 -0.109179
92 0.002271 -0.010862 -0.101427
93 -0.006720 -0.023891 -0.116045
94 -0.006972 -0.014576 -0.100443
95 -0.001455 -0.019768 -0.106938
96 0.004323 -0.006755 -0.093656
97 -0.000951 0.024717 0.151446
98 -0.001070 0.019058 0.156299
99 -0.000240 0.026910 0.155326
100 -0.000124 0.019589 0.159217
101 0.001743 0.024210 0.151539
102 0.002711 0.017639 0.157118
103 0.003303 -0.015984 0.018608
104 0.003799 -0.018855 0.012047
105 -0.001110 -0.016479 0.013087
106 -0.001734 -0.019147 0.008858
107 -0.002057 -0.014983 0.016969
108 -0.000991 -0.018100 0.015369
109 0.000185 -0.172069 -0.166827
110 -0.000087 -0.168789 -0.170307
111 0.001396 -0.170554 -0.167925
112 0.001188 -0.167704 -0.171311
113 -0.002591 -0.170628 -0.168604
114 -0.001835 -0.168033 -0.172136
115 0.000068 0.067442 -0.204654
116 -0.001534 0.072418 -0.203528
117 -0.001946 0.066685 -0.201708
118 -0.001529 0.070790 -0.202825
119 0.001663 0.064869 -0.203816
120 0.001249 0.071612 -0.202255
121 -0.000178 0.067943 -0.342422
122 -0.000150 0.065990 -0.339257
123 0.000562 0.069049 -0.336398
124 0.000590 0.066759 -0.335775
125 -0.000440 0.067242 -0.349895
126 -0.000255 0.064797 -0.350388
127 -0.000061 -0.029986 -0.205450
128 0.000082 -0.030653 -0.207655
129 0.000115 -0.030753 -0.210364
130 -0.000018 -0.031039 -0.209894
131 -0.000052 -0.028846 -0.197102
132 -0.000132 -0.028917 -0.196079
133 -0.083476 -0.052916 -0.001279
----------------------------------------
Tot 0.109329 -0.113960 -1.020863
----------------------------------------
Max 0.758316
Res 0.114530 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.083476 constrained
Stress-tensor-Voigt (kbar): -18.28 -17.25 -8.72 -0.15 -0.49 -0.06
(Free)E + p*V (eV/cell) -117934.1832
Target enthalpy (eV/cell) -117982.9848
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.025 1.648 1.879 1.648 -0.078 -0.134 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.808 -0.021 1.715 1.805 1.725 -0.096 -0.098 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.763 1.846 -0.029 1.657 1.877 1.670 -0.082 -0.127 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.047 1.701 1.800 1.728 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.716 1.833 1.688 -0.088 -0.099 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.745 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.621 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.790 1.795 -0.013 1.684 1.847 1.718 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.102 -0.107 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.798 1.872 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.808 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.796 1.857 -0.039 1.744 1.758 1.749 -0.098 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.098
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.713 1.760 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.744 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.046 1.741 1.818 1.730 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.751 1.768 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.358 0.223 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.138 0.319 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.133 0.324 0.244 1.956 1.979 1.965 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.114 0.305 0.256 1.952 1.977 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.010 0.220 0.229 0.227
19 11.135 0.328 0.245 1.952 1.974 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.131 0.317 0.246 1.971 1.975 1.972 1.977 1.953 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.103 0.400 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.334 0.240 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.156 0.430 0.214 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.168 0.223
37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.182 0.366 0.220 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.177 0.364 0.220 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.186 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.181 0.370 0.220 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.136 0.476 0.034 0.173 0.279 0.154 0.122 0.061 0.141
0.153 0.128 0.113 0.143 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 47. Mean atomic displacement = 0.0030
* Maximum dynamic memory allocated = 1635 MB
siesta: ==============================
Begin CG move = 128
==============================
outcoor: Atomic coordinates (fractional):
0.48527288 0.42059567 0.37793546 1 1 O
0.48201218 0.91963081 0.37401531 1 2 O
0.98547795 0.15453261 0.38212799 1 3 O
0.99110111 0.64725876 0.37400487 1 4 O
0.65307906 0.16905764 0.37593478 1 5 O
0.64161172 0.67649088 0.38242579 1 6 O
0.82667885 0.42385305 0.38128653 1 7 O
0.82085438 0.91094637 0.37612521 1 8 O
0.14393109 0.43177787 0.37566270 1 9 O
0.14960322 0.91120984 0.37588543 1 10 O
0.31507190 0.17077183 0.37590127 1 11 O
0.30634959 0.66119942 0.37625434 1 12 O
0.65196137 0.33777995 0.36811815 2 13 Zn
0.65052732 0.83631663 0.36584318 2 14 Zn
0.99444164 0.31981123 0.38428677 2 15 Zn
0.98481056 0.82755462 0.36538545 2 16 Zn
0.31803306 0.33849629 0.36722938 2 17 Zn
0.31768191 0.82999183 0.36629008 2 18 Zn
0.48378714 0.08821914 0.36568072 2 19 Zn
0.48531268 0.58738944 0.36783977 2 20 Zn
0.15153428 0.07893679 0.36755047 2 21 Zn
-0.06817138 0.49276379 0.34859576 2 22 Zn
0.81824607 0.07950944 0.36769753 2 23 Zn
0.80674690 0.59748687 0.38941470 2 24 Zn
0.64553669 0.33422404 0.32456128 1 25 O
0.65309404 0.83010430 0.32290374 1 26 O
0.97973286 0.34304473 0.32431743 1 27 O
0.98463297 0.83388788 0.32255179 1 28 O
0.31809932 0.33672855 0.32365418 1 29 O
0.31541590 0.83031561 0.32277686 1 30 O
0.48374501 0.08327181 0.32199733 1 31 O
0.48457493 0.58678805 0.32407592 1 32 O
0.14987402 0.08812870 0.32345110 1 33 O
0.14689642 0.58196074 0.32671800 1 34 O
0.81870641 0.08762886 0.32353646 1 35 O
0.82302159 0.57650274 0.31949654 1 36 O
0.80576839 0.40322070 0.30698488 2 37 Zn
0.81741466 0.92095503 0.30962735 2 38 Zn
0.15150439 0.41271996 0.30932895 2 39 Zn
0.15158994 0.92121340 0.30964867 2 40 Zn
0.48347136 0.42071199 0.30968748 2 41 Zn
0.48413198 0.91340935 0.30965438 2 42 Zn
0.65056201 0.16927597 0.30931014 2 43 Zn
0.65233858 0.66323153 0.30914326 2 44 Zn
0.31774564 0.17052877 0.30921137 2 45 Zn
0.31729035 0.66409164 0.30914582 2 46 Zn
0.98419596 0.17219915 0.30966529 2 47 Zn
0.98493549 0.67183650 0.30756018 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15946920 0.58518570 0.36630754 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 129
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2116 D
Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9029 -117982.9031 -117982.9881 0.0149 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -9.2163 D
Electric field for dipole correction = 0.000000 -0.000000 0.002547 Ry/Bohr/e
siesta: 2 -117983.2392 -117982.8585 -117982.9443 0.7893 -4.7360
Dipole moment in unit cell = -0.0000 0.0000 -7.2735 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 3 -117982.9028 -117982.9024 -117982.9775 0.0143 -5.0733
Dipole moment in unit cell = -0.0000 0.0000 -7.2832 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 4 -117982.9028 -117982.9022 -117982.9869 0.0141 -5.0724
Dipole moment in unit cell = -0.0000 0.0000 -7.2708 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 5 -117982.9025 -117982.9023 -117982.9869 0.0132 -5.0741
Dipole moment in unit cell = -0.0000 0.0000 -7.2653 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 6 -117982.9025 -117982.9025 -117982.9874 0.0124 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2856 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 7 -117982.9026 -117982.9021 -117982.9871 0.0061 -5.0755
Dipole moment in unit cell = -0.0000 0.0000 -7.2774 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 8 -117982.9025 -117982.9022 -117982.9868 0.0039 -5.0767
Dipole moment in unit cell = -0.0000 0.0000 -7.2791 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 9 -117982.9025 -117982.9022 -117982.9871 0.0036 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.2823 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 10 -117982.9025 -117982.9021 -117982.9870 0.0019 -5.0754
Dipole moment in unit cell = -0.0000 0.0000 -7.2781 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 11 -117982.9025 -117982.9022 -117982.9869 0.0013 -5.0755
Dipole moment in unit cell = -0.0000 0.0000 -7.2790 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 12 -117982.9025 -117982.9022 -117982.9870 0.0011 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.2754 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 13 -117982.9024 -117982.9022 -117982.9871 0.0007 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2749 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 14 -117982.9024 -117982.9023 -117982.9871 0.0006 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2742 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 15 -117982.9025 -117982.9023 -117982.9872 0.0003 -5.0748
Dipole moment in unit cell = -0.0000 0.0000 -7.2739 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9023
siesta: Atomic forces (eV/Ang):
1 -0.005514 0.009141 0.000823
2 -0.018063 -0.006246 -0.015437
3 0.019864 0.010384 -0.000408
4 0.008187 -0.006031 0.031929
5 0.000358 -0.008339 0.006633
6 0.019172 -0.002261 0.001449
7 -0.002753 -0.002690 0.009043
8 -0.005659 -0.006499 0.003207
9 0.010103 -0.021928 0.008325
10 0.007218 -0.012676 -0.014105
11 -0.004048 0.005742 0.000328
12 -0.033942 -0.016612 -0.018386
13 -0.011394 0.005395 -0.016211
14 0.001497 0.001309 -0.002318
15 -0.005260 -0.008906 0.004605
16 0.005370 0.005903 0.014548
17 0.000776 -0.006483 -0.001497
18 0.011467 0.002343 -0.100549
19 0.014897 -0.008943 -0.006163
20 -0.013761 -0.006940 0.019547
21 -0.021361 0.004836 0.000742
22 -0.033831 -0.003293 -0.039059
23 0.008696 -0.007838 -0.008526
24 0.011947 -0.007307 0.022669
25 -0.017329 -0.012464 0.008599
26 -0.005902 0.009394 0.004062
27 -0.032186 0.006050 -0.010095
28 0.002402 0.042361 -0.001407
29 -0.006274 -0.010074 -0.002223
30 -0.002704 -0.012290 -0.042719
31 0.010076 0.002487 0.010852
32 0.002925 -0.003863 -0.007529
33 -0.008441 0.003923 0.002844
34 0.013357 -0.017962 0.002371
35 -0.001517 -0.001356 0.006937
36 0.032348 0.008873 0.025446
37 0.043134 0.002804 -0.017318
38 -0.018481 -0.004125 -0.009151
39 -0.001343 0.006105 -0.000403
40 0.003512 0.001454 -0.009075
41 0.014094 -0.001599 0.005753
42 0.010926 -0.005751 -0.002521
43 -0.004422 -0.012144 -0.003231
44 -0.003602 -0.005748 -0.000020
45 -0.003820 -0.000224 0.000533
46 -0.023751 -0.022588 0.003894
47 -0.000378 -0.018432 0.001459
48 0.011705 -0.029870 -0.007697
49 -0.027381 -0.093703 -0.742059
50 0.011959 0.028155 0.285692
51 -0.008946 0.117531 0.415601
52 -0.010474 0.022268 0.281128
53 0.035989 0.062826 0.399707
54 0.001938 -0.040891 0.252439
55 0.057862 0.132213 0.566605
56 0.008911 -0.064177 0.509734
57 -0.015572 0.169629 0.635207
58 0.157374 -0.018449 0.067982
59 -0.039854 0.101430 0.493326
60 -0.119943 -0.143393 0.693756
61 -0.022685 0.013580 0.098120
62 -0.092202 0.089673 0.130485
63 -0.014363 0.009544 0.157231
64 0.055783 0.068132 0.021570
65 0.042805 0.021039 0.106891
66 0.051852 0.039422 -0.078729
67 0.051834 -0.119450 -0.087469
68 0.013246 0.052442 -0.006761
69 0.036849 -0.120396 -0.146624
70 0.006062 0.095940 -0.061726
71 -0.112177 -0.126553 -0.233381
72 -0.017119 -0.009221 -0.003538
73 0.008213 0.010067 -0.052304
74 0.020981 -0.006367 0.004676
75 0.003469 0.008249 -0.056808
76 -0.005009 0.007746 -0.028603
77 -0.006815 0.007595 -0.056755
78 -0.008171 0.000589 -0.011167
79 -0.007131 0.021472 0.012683
80 -0.005976 -0.017604 0.004698
81 0.001407 0.024865 0.027737
82 -0.000404 -0.017558 0.011498
83 0.003638 0.017743 0.010557
84 0.007242 -0.008664 -0.008047
85 0.000123 0.020710 0.097759
86 0.002861 0.045689 0.073090
87 0.002106 0.029432 0.110848
88 0.004836 0.040746 0.089384
89 -0.004389 0.023501 0.108813
90 -0.010325 0.047289 0.105278
91 0.007330 -0.020585 -0.109370
92 0.002403 -0.010864 -0.101721
93 -0.006506 -0.024037 -0.116394
94 -0.006927 -0.014477 -0.100770
95 -0.001509 -0.019752 -0.107408
96 0.004150 -0.006874 -0.094102
97 -0.000939 0.024802 0.151787
98 -0.001030 0.019141 0.156591
99 -0.000230 0.026912 0.155620
100 -0.000167 0.019689 0.159569
101 0.001727 0.024257 0.151936
102 0.002722 0.017743 0.157478
103 0.003262 -0.015970 0.018844
104 0.003790 -0.018844 0.012329
105 -0.001087 -0.016494 0.013322
106 -0.001700 -0.019137 0.009126
107 -0.002061 -0.015005 0.017152
108 -0.001016 -0.018077 0.015597
109 0.000166 -0.172017 -0.166907
110 -0.000117 -0.168727 -0.170345
111 0.001385 -0.170507 -0.167981
112 0.001206 -0.167665 -0.171324
113 -0.002564 -0.170567 -0.168654
114 -0.001826 -0.167980 -0.172192
115 0.000091 0.067385 -0.204564
116 -0.001516 0.072307 -0.203497
117 -0.001949 0.066632 -0.201664
118 -0.001541 0.070678 -0.202806
119 0.001644 0.064821 -0.203763
120 0.001240 0.071487 -0.202189
121 -0.000180 0.067891 -0.342404
122 -0.000135 0.065962 -0.339224
123 0.000547 0.068991 -0.336370
124 0.000580 0.066736 -0.335741
125 -0.000440 0.067186 -0.349884
126 -0.000250 0.064771 -0.350363
127 -0.000061 -0.029990 -0.205469
128 0.000084 -0.030660 -0.207676
129 0.000114 -0.030757 -0.210384
130 -0.000019 -0.031045 -0.209916
131 -0.000052 -0.028853 -0.197123
132 -0.000133 -0.028924 -0.196100
133 0.053121 0.039766 -0.000139
----------------------------------------
Tot 0.088302 -0.030537 -1.068020
----------------------------------------
Max 0.742059
Res 0.114058 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.100549 constrained
Stress-tensor-Voigt (kbar): -18.23 -17.26 -8.72 -0.14 -0.50 -0.04
(Free)E + p*V (eV/cell) -117934.2284
Target enthalpy (eV/cell) -117982.9872
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.736 1.846 -0.025 1.648 1.878 1.648 -0.077 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.771 1.808 -0.021 1.716 1.805 1.726 -0.096 -0.097 -0.095
0.008 0.006 0.004 0.003 0.005
5 6.737 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.656 1.877 1.670 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.048 1.702 1.800 1.728 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.766 1.790 -0.012 1.718 1.833 1.688 -0.088 -0.099 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.678 1.881 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.026 1.656 1.899 1.621 -0.076 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.786 1.795 -0.013 1.682 1.847 1.715 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.748 1.750 -0.101 -0.107 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.808 1.858 -0.041 1.748 1.761 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.797 1.857 -0.039 1.745 1.758 1.750 -0.098 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.749 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.098
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.712 1.760 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.744 1.756 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.046 1.741 1.819 1.729 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.319 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.133 0.324 0.244 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.305 0.256 1.953 1.977 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.010 0.221 0.229 0.227
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.131 0.317 0.246 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.103 0.400 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.155 0.431 0.213 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.168 0.223
37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.181 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.008 0.005 0.006 0.232 0.227 0.235
42 11.177 0.364 0.220 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.373 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.222 0.234
46 11.181 0.370 0.220 1.977 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.386 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.167 0.329 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.173 0.279 0.154 0.122 0.061 0.142
0.153 0.128 0.113 0.142 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1636 MB
siesta: ==============================
Begin CG move = 129
==============================
outcoor: Atomic coordinates (fractional):
0.48546991 0.42053275 0.37794934 1 1 O
0.48206806 0.91960851 0.37399406 1 2 O
0.98544428 0.15436799 0.38209636 1 3 O
0.99109127 0.64696937 0.37388192 1 4 O
0.65306654 0.16905004 0.37597200 1 5 O
0.64172510 0.67644913 0.38240435 1 6 O
0.82669480 0.42375703 0.38128862 1 7 O
0.82093149 0.91079793 0.37617002 1 8 O
0.14404993 0.43186807 0.37564724 1 9 O
0.14936637 0.91097514 0.37587205 1 10 O
0.31499649 0.17083883 0.37590337 1 11 O
0.30667173 0.66163432 0.37626923 1 12 O
0.65213713 0.33771263 0.36812276 2 13 Zn
0.65061940 0.83620226 0.36584346 2 14 Zn
0.99474868 0.31978496 0.38428407 2 15 Zn
0.98466116 0.82726294 0.36535277 2 16 Zn
0.31822005 0.33856399 0.36720695 2 17 Zn
0.31753613 0.83013491 0.36598407 2 18 Zn
0.48370034 0.08831740 0.36569834 2 19 Zn
0.48550638 0.58742785 0.36782729 2 20 Zn
0.15174725 0.07888951 0.36755112 2 21 Zn
-0.06801174 0.49257688 0.34865652 2 22 Zn
0.81816991 0.07946739 0.36771332 2 23 Zn
0.80710467 0.59742328 0.38951438 2 24 Zn
0.64546176 0.33407920 0.32454362 1 25 O
0.65315106 0.82997616 0.32287548 1 26 O
0.97947098 0.34270912 0.32428440 1 27 O
0.98449126 0.83319069 0.32247709 1 28 O
0.31831381 0.33651722 0.32364609 1 29 O
0.31530147 0.83034354 0.32269848 1 30 O
0.48368941 0.08323018 0.32201701 1 31 O
0.48461599 0.58672233 0.32407764 1 32 O
0.14975122 0.08780853 0.32342178 1 33 O
0.14725329 0.58116193 0.32665657 1 34 O
0.81861605 0.08725933 0.32351546 1 35 O
0.82273823 0.57678194 0.31959771 1 36 O
0.80547591 0.40318717 0.30702015 2 37 Zn
0.81747208 0.92083369 0.30962850 2 38 Zn
0.15145818 0.41230768 0.30933466 2 39 Zn
0.15124009 0.92105408 0.30963947 2 40 Zn
0.48335079 0.42069824 0.30966247 2 41 Zn
0.48418136 0.91345336 0.30964048 2 42 Zn
0.65061617 0.16925417 0.30931669 2 43 Zn
0.65232621 0.66327562 0.30911631 2 44 Zn
0.31768693 0.17033644 0.30920478 2 45 Zn
0.31723058 0.66384652 0.30918832 2 46 Zn
0.98403295 0.17217850 0.30967027 2 47 Zn
0.98489818 0.67156685 0.30751296 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15922617 0.58488714 0.36631173 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 130
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.1559 D
Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9016 -117982.9031 -117982.9879 0.0179 -5.0809
Dipole moment in unit cell = -0.0000 0.0000 -10.8235 D
Electric field for dipole correction = 0.000000 -0.000000 0.002992 Ry/Bohr/e
siesta: 2 -117983.7565 -117982.7898 -117982.8764 1.2345 -4.4100
Dipole moment in unit cell = -0.0000 0.0000 -7.2596 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 3 -117982.9009 -117982.9018 -117982.9615 0.0166 -5.0711
Dipole moment in unit cell = -0.0000 0.0000 -7.2843 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 4 -117982.9010 -117982.9014 -117982.9859 0.0163 -5.0687
Dipole moment in unit cell = -0.0000 0.0000 -7.2702 D
Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e
siesta: 5 -117982.9005 -117982.9014 -117982.9856 0.0155 -5.0707
Dipole moment in unit cell = -0.0000 0.0000 -7.2522 D
Electric field for dipole correction = 0.000000 -0.000000 0.002005 Ry/Bohr/e
siesta: 6 -117982.9002 -117982.9015 -117982.9860 0.0147 -5.0731
Dipole moment in unit cell = -0.0000 0.0000 -7.2729 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 7 -117982.9002 -117982.9002 -117982.9851 0.0077 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2717 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117982.9002 -117982.9000 -117982.9846 0.0063 -5.0757
Dipole moment in unit cell = -0.0000 0.0000 -7.2744 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 9 -117982.9001 -117982.8997 -117982.9843 0.0041 -5.0758
Dipole moment in unit cell = -0.0000 0.0000 -7.2643 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 10 -117982.9000 -117982.8997 -117982.9843 0.0053 -5.0757
Dipole moment in unit cell = -0.0000 0.0000 -7.2741 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 11 -117982.9001 -117982.8994 -117982.9842 0.0026 -5.0742
Dipole moment in unit cell = -0.0000 0.0000 -7.2711 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 12 -117982.9000 -117982.8994 -117982.9840 0.0011 -5.0740
Dipole moment in unit cell = -0.0000 0.0000 -7.2683 D
Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e
siesta: 13 -117982.9000 -117982.8995 -117982.9841 0.0010 -5.0742
Dipole moment in unit cell = -0.0000 0.0000 -7.2658 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 14 -117982.9001 -117982.8996 -117982.9843 0.0013 -5.0736
Dipole moment in unit cell = -0.0000 0.0000 -7.2630 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 15 -117982.9000 -117982.8997 -117982.9844 0.0012 -5.0735
Dipole moment in unit cell = -0.0000 0.0000 -7.2622 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 16 -117982.9000 -117982.8997 -117982.9844 0.0005 -5.0734
Dipole moment in unit cell = -0.0000 0.0000 -7.2624 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8997
siesta: Atomic forces (eV/Ang):
1 -0.014521 0.027267 -0.003725
2 -0.037580 -0.010120 -0.028405
3 0.036573 0.046718 0.005845
4 -0.012809 0.004755 0.080425
5 0.000467 -0.014646 -0.000539
6 0.073713 -0.027187 0.023763
7 0.013693 0.000459 0.027557
8 -0.007207 0.004553 -0.008792
9 0.000712 -0.087908 0.033978
10 0.028574 0.008851 -0.027302
11 -0.000219 0.013526 0.003893
12 -0.175285 -0.124761 -0.076931
13 -0.035532 0.009069 -0.022237
14 -0.014190 0.019691 -0.007213
15 -0.050491 -0.040563 0.009389
16 0.021635 0.048078 0.011633
17 -0.003203 -0.018661 0.024652
18 0.036247 0.011761 -0.047100
19 0.030441 -0.035215 -0.012201
20 -0.054938 -0.018980 0.031451
21 -0.057815 -0.018649 0.001755
22 -0.087099 -0.013183 -0.118551
23 0.011645 -0.023417 -0.013308
24 -0.079921 0.005868 0.035488
25 -0.039810 -0.013515 0.024341
26 -0.020414 0.029647 0.015328
27 -0.029629 0.033045 0.009468
28 0.017651 0.089422 0.031592
29 -0.031827 -0.009158 0.001384
30 0.002877 -0.024699 -0.073681
31 0.019442 0.003263 0.006951
32 0.006915 -0.003850 -0.009688
33 -0.007235 0.032948 0.010813
34 -0.019202 0.030575 0.043085
35 0.003514 0.031934 0.020240
36 0.068301 -0.060512 0.012899
37 0.085503 0.047749 -0.045468
38 -0.019324 0.002372 -0.016223
39 0.003036 0.040305 -0.011107
40 0.029161 0.012932 -0.020767
41 0.037097 -0.001873 0.016632
42 0.016470 -0.012723 0.000064
43 -0.019469 -0.027642 -0.010315
44 -0.014065 -0.017229 0.006972
45 -0.004724 0.018238 0.006821
46 -0.015605 -0.008270 -0.034041
47 0.021536 -0.039387 -0.005839
48 0.017835 -0.060670 0.012715
49 -0.028187 -0.091143 -0.715305
50 0.012508 0.026600 0.281464
51 -0.008802 0.112470 0.415912
52 -0.012538 0.021025 0.275061
53 0.036298 0.062696 0.393248
54 0.002471 -0.039646 0.248792
55 0.057112 0.131957 0.567837
56 0.009275 -0.064845 0.502498
57 -0.016375 0.168617 0.634546
58 0.156102 -0.024039 0.049117
59 -0.039591 0.100355 0.492236
60 -0.119145 -0.144594 0.699645
61 -0.022109 0.012561 0.099044
62 -0.093297 0.086975 0.127806
63 -0.013690 0.009821 0.156316
64 0.052353 0.070555 0.021334
65 0.041366 0.020259 0.108108
66 0.056078 0.038324 -0.077105
67 0.049420 -0.119190 -0.088221
68 0.012107 0.049496 -0.003728
69 0.036845 -0.120085 -0.144436
70 0.005751 0.098141 -0.062075
71 -0.110545 -0.126931 -0.233249
72 -0.016058 -0.007721 -0.003819
73 0.007964 0.010105 -0.053053
74 0.020842 -0.006097 0.004684
75 0.003483 0.008385 -0.056858
76 -0.004437 0.007370 -0.029007
77 -0.006624 0.007740 -0.057324
78 -0.008645 0.000421 -0.011838
79 -0.006622 0.021344 0.012486
80 -0.005782 -0.017249 0.003809
81 0.001034 0.025022 0.026781
82 -0.000532 -0.018143 0.011137
83 0.003419 0.017796 0.010605
84 0.007095 -0.008872 -0.008201
85 0.000161 0.020778 0.098196
86 0.003129 0.045693 0.072925
87 0.001881 0.029323 0.110905
88 0.004710 0.040928 0.090212
89 -0.004195 0.023321 0.108956
90 -0.010458 0.047318 0.105154
91 0.007099 -0.020536 -0.108958
92 0.002612 -0.010853 -0.101338
93 -0.006177 -0.024248 -0.116178
94 -0.006847 -0.014323 -0.100441
95 -0.001594 -0.019678 -0.107435
96 0.003870 -0.007032 -0.093974
97 -0.000883 0.024832 0.151709
98 -0.001007 0.019072 0.156442
99 -0.000252 0.026919 0.155464
100 -0.000217 0.019646 0.159494
101 0.001715 0.024303 0.151917
102 0.002749 0.017730 0.157458
103 0.003213 -0.015931 0.018832
104 0.003768 -0.018865 0.012286
105 -0.001073 -0.016494 0.013328
106 -0.001652 -0.019099 0.009042
107 -0.002042 -0.015015 0.017068
108 -0.001060 -0.018086 0.015477
109 0.000136 -0.172064 -0.166907
110 -0.000169 -0.168720 -0.170331
111 0.001372 -0.170553 -0.167936
112 0.001239 -0.167688 -0.171278
113 -0.002523 -0.170589 -0.168619
114 -0.001810 -0.167981 -0.172217
115 0.000126 0.067374 -0.204525
116 -0.001474 0.072347 -0.203485
117 -0.001952 0.066636 -0.201696
118 -0.001561 0.070716 -0.202821
119 0.001615 0.064817 -0.203770
120 0.001218 0.071510 -0.202131
121 -0.000170 0.067901 -0.342436
122 -0.000122 0.065964 -0.339267
123 0.000547 0.069000 -0.336401
124 0.000563 0.066721 -0.335779
125 -0.000440 0.067187 -0.349919
126 -0.000264 0.064761 -0.350405
127 -0.000061 -0.029984 -0.205430
128 0.000084 -0.030655 -0.207642
129 0.000112 -0.030751 -0.210345
130 -0.000019 -0.031041 -0.209879
131 -0.000051 -0.028848 -0.197086
132 -0.000134 -0.028921 -0.196066
133 0.267573 0.182827 -0.000454
----------------------------------------
Tot 0.050749 0.119353 -1.026338
----------------------------------------
Max 0.715305
Res 0.116349 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.267573 constrained
Stress-tensor-Voigt (kbar): -18.15 -17.29 -8.75 -0.15 -0.50 -0.00
(Free)E + p*V (eV/cell) -117934.2528
Target enthalpy (eV/cell) -117982.9844
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.632 1.893 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.735 1.847 -0.025 1.648 1.876 1.648 -0.077 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.631 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.773 1.809 -0.022 1.717 1.805 1.728 -0.097 -0.097 -0.096
0.008 0.006 0.004 0.003 0.005
5 6.737 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.656 1.877 1.670 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.786 1.876 -0.048 1.702 1.799 1.728 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.897 1.630 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.768 1.790 -0.012 1.720 1.832 1.689 -0.089 -0.099 -0.088
0.003 0.004 0.003 0.005 0.009
10 6.743 1.847 -0.025 1.678 1.880 1.624 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.027 1.656 1.899 1.621 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.781 1.794 -0.012 1.680 1.846 1.710 -0.078 -0.101 -0.084
0.007 0.005 0.004 0.005 0.004
25 6.804 1.860 -0.043 1.758 1.748 1.750 -0.101 -0.107 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.809 1.858 -0.042 1.748 1.762 1.760 -0.098 -0.109 -0.104
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.799 1.857 -0.039 1.746 1.758 1.752 -0.099 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.743 -0.100 -0.108 -0.098
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.745 1.755 1.741 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.775 1.821 -0.025 1.772 1.711 1.760 -0.102 -0.085 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.743 1.756 1.743 -0.097 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.812 1.859 -0.045 1.741 1.819 1.728 -0.106 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.838 1.857 -0.046 1.779 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.320 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.239 0.233
15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.003 0.003 0.009 0.234 0.181 0.205
16 11.133 0.324 0.244 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.135 0.332 0.240 1.963 1.977 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.303 0.257 1.953 1.977 1.963 1.974 1.960 0.011
0.008 0.011 0.008 0.010 0.222 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.230
20 11.131 0.318 0.246 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.232 0.223
21 11.140 0.332 0.242 1.947 1.974 1.966 1.974 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.141 0.102 0.401 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.155 0.431 0.213 1.970 1.986 1.971 1.981 1.969 0.009
0.004 0.002 0.006 0.011 0.213 0.167 0.223
37 11.191 0.279 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.180 0.365 0.221 1.973 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.179 0.342 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.181 0.364 0.220 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.185 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.008 0.005 0.006 0.232 0.227 0.235
42 11.177 0.364 0.220 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.184 0.372 0.215 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.222 0.234
46 11.181 0.370 0.220 1.977 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.386 0.211 1.973 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.167 0.328 0.245 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.223
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.141 0.479 0.033 0.173 0.280 0.154 0.122 0.061 0.143
0.154 0.128 0.113 0.142 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1638 MB
siesta: ==============================
Begin CG move = 130
==============================
outcoor: Atomic coordinates (fractional):
0.48529488 0.42058865 0.37793701 1 1 O
0.48201842 0.91962832 0.37401293 1 2 O
0.98547419 0.15451423 0.38212445 1 3 O
0.99110001 0.64722645 0.37399115 1 4 O
0.65307766 0.16905679 0.37593893 1 5 O
0.64162438 0.67648622 0.38242340 1 6 O
0.82668063 0.42384233 0.38128677 1 7 O
0.82086299 0.91092980 0.37613021 1 8 O
0.14394436 0.43178794 0.37566098 1 9 O
0.14957678 0.91118364 0.37588394 1 10 O
0.31506348 0.17077931 0.37590151 1 11 O
0.30638555 0.66124797 0.37625600 1 12 O
0.65198099 0.33777243 0.36811867 2 13 Zn
0.65053760 0.83630387 0.36584321 2 14 Zn
0.99447592 0.31980830 0.38428647 2 15 Zn
0.98479388 0.82752206 0.36538180 2 16 Zn
0.31805394 0.33850385 0.36722688 2 17 Zn
0.31766564 0.83000780 0.36625591 2 18 Zn
0.48377745 0.08823011 0.36568268 2 19 Zn
0.48533430 0.58739373 0.36783838 2 20 Zn
0.15155806 0.07893151 0.36755054 2 21 Zn
-0.06815356 0.49274292 0.34860254 2 22 Zn
0.81823756 0.07950475 0.36769929 2 23 Zn
0.80678685 0.59747977 0.38942583 2 24 Zn
0.64552833 0.33420787 0.32455931 1 25 O
0.65310041 0.83009000 0.32290059 1 26 O
0.97970363 0.34300726 0.32431374 1 27 O
0.98461715 0.83381004 0.32254345 1 28 O
0.31812327 0.33670495 0.32365327 1 29 O
0.31540313 0.83031873 0.32276811 1 30 O
0.48373881 0.08326716 0.32199953 1 31 O
0.48457951 0.58678072 0.32407611 1 32 O
0.14986031 0.08809295 0.32344782 1 33 O
0.14693626 0.58187156 0.32671114 1 34 O
0.81869632 0.08758760 0.32353412 1 35 O
0.82298995 0.57653391 0.31950784 1 36 O
0.80573574 0.40321696 0.30698882 2 37 Zn
0.81742108 0.92094149 0.30962748 2 38 Zn
0.15149923 0.41267393 0.30932958 2 39 Zn
0.15155088 0.92119562 0.30964764 2 40 Zn
0.48345790 0.42071046 0.30968469 2 41 Zn
0.48413749 0.91341426 0.30965283 2 42 Zn
0.65056806 0.16927354 0.30931087 2 43 Zn
0.65233720 0.66323645 0.30914025 2 44 Zn
0.31773908 0.17050730 0.30921063 2 45 Zn
0.31728368 0.66406428 0.30915056 2 46 Zn
0.98417776 0.17219684 0.30966585 2 47 Zn
0.98493132 0.67180639 0.30755490 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15944206 0.58515237 0.36630801 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 131
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3573 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9044 -117982.8988 -117982.9835 0.0194 -5.0679
Dipole moment in unit cell = -0.0000 0.0000 -4.9954 D
Electric field for dipole correction = 0.000000 -0.000000 0.001381 Ry/Bohr/e
siesta: 2 -117984.1976 -117982.8932 -117982.9769 0.1588 -5.0242
Dipole moment in unit cell = -0.0000 0.0000 -7.3135 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 3 -117982.9035 -117982.8994 -117982.9368 0.0185 -5.0723
Dipole moment in unit cell = -0.0000 0.0000 -7.2863 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 4 -117982.9031 -117982.8996 -117982.9838 0.0180 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.2856 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 5 -117982.9027 -117982.8998 -117982.9843 0.0167 -5.0746
Dipole moment in unit cell = -0.0000 0.0000 -7.2619 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 6 -117982.9024 -117982.9004 -117982.9852 0.0144 -5.0762
Dipole moment in unit cell = -0.0000 0.0000 -7.2627 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 7 -117982.9030 -117982.9015 -117982.9868 0.0057 -5.0736
Dipole moment in unit cell = -0.0000 0.0000 -7.2531 D
Electric field for dipole correction = 0.000000 -0.000000 0.002005 Ry/Bohr/e
siesta: 8 -117982.9029 -117982.9016 -117982.9864 0.0052 -5.0745
Dipole moment in unit cell = -0.0000 0.0000 -7.2598 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 9 -117982.9026 -117982.9018 -117982.9868 0.0042 -5.0741
Dipole moment in unit cell = -0.0000 0.0000 -7.2615 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 10 -117982.9026 -117982.9020 -117982.9870 0.0015 -5.0743
Dipole moment in unit cell = -0.0000 0.0000 -7.2708 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 11 -117982.9026 -117982.9020 -117982.9870 0.0010 -5.0736
Dipole moment in unit cell = -0.0000 0.0000 -7.2718 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 12 -117982.9024 -117982.9020 -117982.9868 0.0010 -5.0745
Dipole moment in unit cell = -0.0000 0.0000 -7.2718 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 13 -117982.9025 -117982.9021 -117982.9870 0.0012 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.2740 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 14 -117982.9024 -117982.9022 -117982.9870 0.0004 -5.0753
Dipole moment in unit cell = -0.0000 0.0000 -7.2776 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9023
siesta: Atomic forces (eV/Ang):
1 -0.006376 0.011515 -0.000318
2 -0.020974 -0.006900 -0.018102
3 0.021980 0.015326 0.000539
4 0.005968 -0.004914 0.038857
5 0.000401 -0.008446 0.005194
6 0.026660 -0.005585 0.004441
7 -0.000467 -0.002080 0.011612
8 -0.006151 -0.005780 0.000668
9 0.009383 -0.029159 0.011777
10 0.010112 -0.009992 -0.017067
11 -0.003112 0.006585 0.000949
12 -0.050440 -0.030235 -0.027244
13 -0.013838 0.006177 -0.016569
14 -0.000257 0.003935 -0.003317
15 -0.010149 -0.014588 0.005216
16 0.008178 0.011354 0.014790
17 0.000123 -0.008225 -0.001186
18 0.017741 0.003063 -0.099103
19 0.016842 -0.011772 -0.006523
20 -0.018906 -0.008458 0.021165
21 -0.026701 0.002185 0.001707
22 -0.044744 -0.001165 -0.052420
23 0.009051 -0.009857 -0.008703
24 0.001447 -0.005885 0.023537
25 -0.020618 -0.012039 0.011180
26 -0.007486 0.011485 0.005239
27 -0.031782 0.009879 -0.007676
28 0.004298 0.049500 0.002914
29 -0.009901 -0.010215 -0.002612
30 -0.002331 -0.014036 -0.047281
31 0.011475 0.002697 0.009692
32 0.003859 -0.003686 -0.008411
33 -0.008850 0.007807 0.003302
34 0.008556 -0.012991 0.006135
35 -0.000866 0.003001 0.008451
36 0.037634 -0.001013 0.023023
37 0.047752 0.008927 -0.023182
38 -0.019243 -0.005673 -0.010686
39 -0.000279 0.008389 -0.001558
40 0.007111 0.003243 -0.011725
41 0.016590 -0.001701 0.006775
42 0.011533 -0.006501 -0.001037
43 -0.005906 -0.014717 -0.003744
44 -0.004996 -0.006975 0.001590
45 -0.003757 0.000900 0.001121
46 -0.019557 -0.021108 -0.001214
47 0.002700 -0.022765 0.000985
48 0.013063 -0.033633 -0.005204
49 -0.027807 -0.092973 -0.738464
50 0.012193 0.027617 0.285632
51 -0.008675 0.116553 0.415769
52 -0.011178 0.021995 0.280191
53 0.035902 0.062818 0.399067
54 0.002232 -0.040709 0.251894
55 0.057689 0.132178 0.566919
56 0.009110 -0.064000 0.509350
57 -0.015704 0.169362 0.635138
58 0.157102 -0.019146 0.065884
59 -0.039737 0.101292 0.493233
60 -0.119883 -0.143573 0.694634
61 -0.022680 0.013579 0.098332
62 -0.092236 0.089375 0.129873
63 -0.014333 0.009523 0.157151
64 0.055543 0.068353 0.021520
65 0.042752 0.020999 0.107241
66 0.052145 0.039349 -0.078297
67 0.051609 -0.119477 -0.087477
68 0.013191 0.052243 -0.006062
69 0.036827 -0.120401 -0.146191
70 0.006085 0.096164 -0.061595
71 -0.111946 -0.126639 -0.233338
72 -0.017114 -0.009099 -0.003503
73 0.008205 0.010069 -0.052530
74 0.020984 -0.006294 0.004377
75 0.003409 0.008258 -0.056940
76 -0.005108 0.007767 -0.028864
77 -0.006761 0.007521 -0.056947
78 -0.008102 0.000658 -0.011354
79 -0.007068 0.021499 0.012507
80 -0.006008 -0.017583 0.004568
81 0.001359 0.024833 0.027451
82 -0.000345 -0.017635 0.011342
83 0.003614 0.017684 0.010357
84 0.007214 -0.008675 -0.008231
85 0.000134 0.020712 0.097881
86 0.002888 0.045691 0.073122
87 0.002074 0.029433 0.110901
88 0.004831 0.040793 0.089505
89 -0.004369 0.023471 0.108897
90 -0.010348 0.047298 0.105371
91 0.007295 -0.020560 -0.109233
92 0.002418 -0.010875 -0.101653
93 -0.006487 -0.024062 -0.116227
94 -0.006913 -0.014502 -0.100666
95 -0.001488 -0.019728 -0.107316
96 0.004124 -0.006913 -0.094043
97 -0.000940 0.024762 0.151663
98 -0.001050 0.019084 0.156458
99 -0.000234 0.026894 0.155489
100 -0.000153 0.019654 0.159435
101 0.001732 0.024234 0.151816
102 0.002725 0.017727 0.157340
103 0.003262 -0.015948 0.018741
104 0.003780 -0.018799 0.012191
105 -0.001096 -0.016485 0.013214
106 -0.001714 -0.019080 0.008961
107 -0.002054 -0.014992 0.017038
108 -0.001018 -0.018052 0.015448
109 0.000165 -0.172032 -0.166813
110 -0.000124 -0.168725 -0.170255
111 0.001386 -0.170520 -0.167896
112 0.001213 -0.167668 -0.171238
113 -0.002562 -0.170575 -0.168556
114 -0.001828 -0.167974 -0.172097
115 0.000093 0.067382 -0.204512
116 -0.001511 0.072324 -0.203439
117 -0.001951 0.066632 -0.201620
118 -0.001545 0.070695 -0.202747
119 0.001641 0.064819 -0.203714
120 0.001239 0.071503 -0.202130
121 -0.000180 0.067851 -0.342684
122 -0.000131 0.065907 -0.339497
123 0.000551 0.068947 -0.336644
124 0.000574 0.066675 -0.336015
125 -0.000442 0.067134 -0.350161
126 -0.000248 0.064712 -0.350636
127 -0.000060 -0.029940 -0.205121
128 0.000085 -0.030614 -0.207333
129 0.000114 -0.030708 -0.210036
130 -0.000019 -0.030999 -0.209571
131 -0.000052 -0.028803 -0.196774
132 -0.000134 -0.028878 -0.195756
133 0.079047 0.056576 -0.000705
----------------------------------------
Tot 0.089968 -0.017161 -1.082997
----------------------------------------
Max 0.738464
Res 0.114146 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.099103 constrained
Stress-tensor-Voigt (kbar): -18.22 -17.27 -8.71 -0.15 -0.50 -0.03
(Free)E + p*V (eV/cell) -117934.2344
Target enthalpy (eV/cell) -117982.9871
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.736 1.846 -0.025 1.648 1.878 1.648 -0.077 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.771 1.809 -0.021 1.716 1.805 1.726 -0.096 -0.098 -0.095
0.008 0.006 0.004 0.003 0.005
5 6.737 1.851 -0.027 1.655 1.895 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.656 1.877 1.670 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.048 1.702 1.800 1.728 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.766 1.790 -0.012 1.718 1.833 1.688 -0.088 -0.099 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.678 1.881 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.027 1.656 1.899 1.621 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.786 1.795 -0.013 1.682 1.847 1.714 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.748 1.750 -0.101 -0.107 -0.096
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.808 1.858 -0.041 1.748 1.761 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.797 1.857 -0.039 1.745 1.758 1.750 -0.098 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.749 1.749 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.098
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.772 1.712 1.760 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.744 1.756 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.045 1.741 1.818 1.729 -0.106 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.959 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.319 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.240 0.233
15 11.162 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.133 0.324 0.244 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.305 0.256 1.953 1.977 1.963 1.975 1.960 0.011
0.008 0.010 0.008 0.010 0.221 0.230 0.227
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
20 11.131 0.317 0.246 1.971 1.975 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.103 0.400 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.155 0.431 0.213 1.970 1.986 1.970 1.981 1.968 0.009
0.003 0.002 0.006 0.011 0.213 0.168 0.223
37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.181 0.365 0.220 1.972 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.185 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.008 0.005 0.006 0.232 0.227 0.235
42 11.177 0.364 0.220 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.373 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.222 0.234
46 11.181 0.370 0.220 1.977 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.386 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.167 0.329 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.173 0.279 0.154 0.122 0.061 0.142
0.153 0.128 0.113 0.142 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 48. Mean atomic displacement = 0.0036
* Maximum dynamic memory allocated = 1641 MB
siesta: ==============================
Begin CG move = 131
==============================
outcoor: Atomic coordinates (fractional):
0.48538241 0.42060234 0.37794520 1 1 O
0.48194266 0.91958327 0.37398071 1 2 O
0.98556887 0.15448280 0.38210561 1 3 O
0.99112529 0.64702640 0.37395681 1 4 O
0.65307208 0.16901373 0.37596730 1 5 O
0.64183393 0.67643520 0.38241494 1 6 O
0.82668797 0.42377391 0.38130035 1 7 O
0.82087806 0.91081237 0.37615844 1 8 O
0.14406658 0.43171080 0.37566396 1 9 O
0.14948440 0.91099409 0.37585763 1 10 O
0.31500084 0.17085039 0.37590380 1 11 O
0.30631866 0.66137763 0.37623628 1 12 O
0.65201630 0.33775916 0.36810394 2 13 Zn
0.65059280 0.83625151 0.36583987 2 14 Zn
0.99461121 0.31972586 0.38429034 2 15 Zn
0.98474505 0.82739454 0.36537740 2 16 Zn
0.31816942 0.33850804 0.36721185 2 17 Zn
0.31766922 0.83010959 0.36596297 2 18 Zn
0.48381254 0.08823695 0.36568659 2 19 Zn
0.48535404 0.58737887 0.36785314 2 20 Zn
0.15154871 0.07891241 0.36755275 2 21 Zn
-0.06829035 0.49262284 0.34858431 2 22 Zn
0.81823829 0.07943412 0.36769977 2 23 Zn
0.80701415 0.59741397 0.38951199 2 24 Zn
0.64537411 0.33406420 0.32456031 1 25 O
0.65309613 0.83006350 0.32288878 1 26 O
0.97937600 0.34284606 0.32428532 1 27 O
0.98455268 0.83360688 0.32250066 1 28 O
0.31820302 0.33652875 0.32364554 1 29 O
0.31532062 0.83027208 0.32266987 1 30 O
0.48376488 0.08325385 0.32202188 1 31 O
0.48462499 0.58672360 0.32406825 1 32 O
0.14973845 0.08793181 0.32343332 1 33 O
0.14720033 0.58132195 0.32667991 1 34 O
0.81863628 0.08737431 0.32353018 1 35 O
0.82301345 0.57670077 0.31959436 1 36 O
0.80580673 0.40323694 0.30698591 2 37 Zn
0.81735534 0.92084118 0.30961686 2 38 Zn
0.15146939 0.41245888 0.30933144 2 39 Zn
0.15137335 0.92111251 0.30962957 2 40 Zn
0.48347093 0.42069428 0.30967651 2 41 Zn
0.48422834 0.91341174 0.30964319 2 42 Zn
0.65057032 0.16919326 0.30931092 2 43 Zn
0.65230339 0.66323182 0.30912539 2 44 Zn
0.31768331 0.17039328 0.30920777 2 45 Zn
0.31714433 0.66381780 0.30917538 2 46 Zn
0.98409182 0.17208069 0.30966995 2 47 Zn
0.98497697 0.67148793 0.30752039 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15970768 0.58522617 0.36630983 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 132
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2754 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9041 -117982.9047 -117982.9895 0.0112 -5.0771
Dipole moment in unit cell = -0.0000 0.0000 -7.5137 D
Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e
siesta: 2 -117982.9147 -117982.9006 -117982.9857 0.0516 -5.0437
Dipole moment in unit cell = -0.0000 0.0000 -7.2968 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 3 -117982.9044 -117982.9044 -117982.9842 0.0100 -5.0743
Dipole moment in unit cell = -0.0000 0.0000 -7.2920 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 4 -117982.9044 -117982.9045 -117982.9891 0.0097 -5.0747
Dipole moment in unit cell = -0.0000 0.0000 -7.2735 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 5 -117982.9043 -117982.9044 -117982.9891 0.0054 -5.0753
Dipole moment in unit cell = -0.0000 0.0000 -7.2838 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 6 -117982.9045 -117982.9042 -117982.9890 0.0034 -5.0741
Dipole moment in unit cell = -0.0000 0.0000 -7.2735 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 7 -117982.9044 -117982.9042 -117982.9888 0.0027 -5.0753
Dipole moment in unit cell = -0.0000 0.0000 -7.2713 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117982.9044 -117982.9042 -117982.9889 0.0017 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.2707 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 9 -117982.9043 -117982.9042 -117982.9889 0.0009 -5.0756
Dipole moment in unit cell = -0.0000 0.0000 -7.2711 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 10 -117982.9042 -117982.9042 -117982.9890 0.0008 -5.0755
Dipole moment in unit cell = -0.0000 0.0000 -7.2782 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 11 -117982.9043 -117982.9042 -117982.9890 0.0008 -5.0748
Dipole moment in unit cell = -0.0000 0.0000 -7.2805 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 12 -117982.9042 -117982.9041 -117982.9889 0.0004 -5.0746
Dipole moment in unit cell = -0.0000 0.0000 -7.2809 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9041
siesta: Atomic forces (eV/Ang):
1 -0.011500 0.009924 -0.000369
2 -0.016860 -0.012153 -0.021712
3 0.005003 0.007812 0.003709
4 0.016853 -0.000750 0.041096
5 0.007581 -0.005474 0.000093
6 0.024370 -0.016736 0.004594
7 0.006767 -0.002606 0.012307
8 -0.002818 0.005815 -0.003348
9 0.010449 -0.009129 0.006334
10 0.038235 0.008399 -0.024650
11 0.004061 -0.010093 -0.001718
12 0.004096 0.004325 -0.026304
13 -0.014224 0.001650 -0.009960
14 -0.015830 0.009441 0.001462
15 -0.028350 0.021652 0.002806
16 0.004531 0.016667 0.005023
17 -0.008799 -0.003977 0.019758
18 -0.004357 -0.004682 -0.043970
19 0.005010 -0.011902 -0.002318
20 -0.017428 0.002798 0.018283
21 -0.014613 -0.018016 -0.000189
22 -0.007096 0.002481 0.002147
23 0.009751 -0.005076 -0.004253
24 -0.030514 -0.003700 0.035741
25 0.003992 -0.000786 -0.001045
26 -0.013321 0.007932 0.010147
27 -0.004794 0.009752 0.001423
28 0.009094 0.035014 0.012138
29 -0.017439 -0.000221 -0.003099
30 0.003435 -0.017899 -0.065773
31 0.003656 -0.004325 0.002812
32 0.000607 0.000920 -0.000472
33 0.002745 0.018388 0.008927
34 -0.009609 0.024459 0.028310
35 0.000059 0.017542 0.013762
36 0.016349 -0.019940 -0.017585
37 0.002873 0.003468 -0.017965
38 -0.004016 0.011952 -0.008395
39 -0.000300 0.018672 0.000652
40 0.015763 0.013552 -0.015903
41 0.011063 -0.004685 0.009136
42 0.002767 -0.001434 -0.004574
43 -0.007553 -0.013373 -0.008038
44 0.000170 -0.009891 0.007687
45 0.000840 0.012430 0.006655
46 0.002317 -0.011079 -0.030155
47 0.011218 -0.009594 -0.006237
48 0.020634 0.013741 0.021161
49 -0.028965 -0.088367 -0.736924
50 0.011246 0.026841 0.279689
51 -0.010691 0.114808 0.416042
52 -0.012053 0.021972 0.271879
53 0.036867 0.062933 0.395869
54 0.003259 -0.039554 0.249550
55 0.057966 0.131665 0.567150
56 0.011725 -0.065586 0.508174
57 -0.016834 0.169101 0.634947
58 0.155767 -0.023282 0.055706
59 -0.039689 0.099927 0.492956
60 -0.120301 -0.145595 0.696649
61 -0.022108 0.013280 0.097681
62 -0.094052 0.089184 0.124718
63 -0.014471 0.009534 0.155834
64 0.051949 0.069018 0.021483
65 0.042154 0.020558 0.106829
66 0.057154 0.038708 -0.079993
67 0.051393 -0.119373 -0.087478
68 0.012742 0.049927 -0.004143
69 0.038874 -0.122116 -0.146899
70 0.006456 0.098658 -0.061722
71 -0.113519 -0.127409 -0.233528
72 -0.017232 -0.007613 -0.005279
73 0.008048 0.010100 -0.052441
74 0.021046 -0.006290 0.005896
75 0.003616 0.008459 -0.056771
76 -0.004277 0.007539 -0.028814
77 -0.006826 0.007788 -0.057099
78 -0.008961 0.000405 -0.011222
79 -0.006972 0.021468 0.012719
80 -0.005901 -0.017379 0.004070
81 0.000846 0.025173 0.027941
82 -0.000701 -0.018279 0.012023
83 0.003984 0.017911 0.011238
84 0.007391 -0.009049 -0.007763
85 0.000295 0.020513 0.097910
86 0.003292 0.045732 0.072410
87 0.001988 0.029272 0.110870
88 0.004863 0.040969 0.090015
89 -0.004441 0.023206 0.108731
90 -0.010771 0.047401 0.104861
91 0.007417 -0.020520 -0.109329
92 0.002810 -0.010745 -0.101527
93 -0.006358 -0.024314 -0.116807
94 -0.006985 -0.014297 -0.100782
95 -0.001738 -0.019599 -0.107474
96 0.003806 -0.006916 -0.094020
97 -0.000917 0.024851 0.151749
98 -0.001042 0.019046 0.156496
99 -0.000276 0.026976 0.155626
100 -0.000264 0.019618 0.159691
101 0.001760 0.024329 0.152004
102 0.002828 0.017695 0.157563
103 0.003253 -0.015913 0.019023
104 0.003790 -0.018876 0.012420
105 -0.001030 -0.016501 0.013396
106 -0.001629 -0.019103 0.009078
107 -0.002093 -0.015018 0.017205
108 -0.001095 -0.018110 0.015545
109 0.000116 -0.172049 -0.166833
110 -0.000189 -0.168699 -0.170270
111 0.001422 -0.170533 -0.167885
112 0.001279 -0.167648 -0.171264
113 -0.002550 -0.170564 -0.168599
114 -0.001835 -0.167933 -0.172230
115 0.000142 0.067344 -0.204546
116 -0.001461 0.072338 -0.203486
117 -0.001991 0.066600 -0.201681
118 -0.001591 0.070703 -0.202778
119 0.001639 0.064780 -0.203721
120 0.001239 0.071489 -0.202073
121 -0.000163 0.067895 -0.342438
122 -0.000121 0.065948 -0.339262
123 0.000546 0.068997 -0.336381
124 0.000577 0.066720 -0.335753
125 -0.000436 0.067187 -0.349915
126 -0.000264 0.064748 -0.350393
127 -0.000059 -0.029984 -0.205420
128 0.000085 -0.030654 -0.207632
129 0.000113 -0.030750 -0.210333
130 -0.000019 -0.031037 -0.209869
131 -0.000053 -0.028848 -0.197075
132 -0.000135 -0.028919 -0.196055
133 0.001793 -0.013646 -0.014055
----------------------------------------
Tot 0.069347 0.149514 -1.018197
----------------------------------------
Max 0.736924
Res 0.113728 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.065773 constrained
Stress-tensor-Voigt (kbar): -18.20 -17.25 -8.76 -0.16 -0.50 -0.05
(Free)E + p*V (eV/cell) -117934.2249
Target enthalpy (eV/cell) -117982.9888
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.735 1.847 -0.025 1.648 1.877 1.648 -0.077 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.771 1.809 -0.021 1.716 1.805 1.726 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.656 1.877 1.670 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.047 1.702 1.799 1.728 -0.096 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.688 -0.088 -0.099 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.743 1.847 -0.025 1.678 1.880 1.624 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.026 1.656 1.899 1.621 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.786 1.795 -0.013 1.682 1.845 1.715 -0.079 -0.100 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.758 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.808 1.858 -0.041 1.748 1.761 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.799 1.857 -0.040 1.746 1.758 1.752 -0.099 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.098
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.772 1.712 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.744 1.756 1.743 -0.097 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.045 1.741 1.818 1.728 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.320 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.239 0.233
15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.134 0.324 0.244 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.303 0.257 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.140 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.104 0.400 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.155 0.431 0.213 1.970 1.986 1.970 1.981 1.968 0.009
0.004 0.002 0.006 0.011 0.213 0.167 0.223
37 11.191 0.279 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.180 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.342 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.180 0.364 0.220 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.185 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.008 0.005 0.006 0.232 0.227 0.235
42 11.176 0.363 0.220 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.373 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.180 0.370 0.220 1.977 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.171 0.341 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.173 0.280 0.154 0.122 0.061 0.141
0.153 0.128 0.113 0.142 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1642 MB
siesta: ==============================
Begin CG move = 132
==============================
outcoor: Atomic coordinates (fractional):
0.48552247 0.42062425 0.37795830 1 1 O
0.48182144 0.91951118 0.37392914 1 2 O
0.98572035 0.15443250 0.38207545 1 3 O
0.99116574 0.64670632 0.37390188 1 4 O
0.65306315 0.16894484 0.37601268 1 5 O
0.64216920 0.67635357 0.38240140 1 6 O
0.82669972 0.42366443 0.38132209 1 7 O
0.82090219 0.91062449 0.37620360 1 8 O
0.14426214 0.43158738 0.37566874 1 9 O
0.14933660 0.91069081 0.37581555 1 10 O
0.31490062 0.17096412 0.37590748 1 11 O
0.30621164 0.66158508 0.37620472 1 12 O
0.65207281 0.33773794 0.36808037 2 13 Zn
0.65068111 0.83616774 0.36583452 2 14 Zn
0.99482769 0.31959396 0.38429653 2 15 Zn
0.98466692 0.82719050 0.36537038 2 16 Zn
0.31835419 0.33851475 0.36718779 2 17 Zn
0.31767494 0.83027245 0.36549428 2 18 Zn
0.48386867 0.08824789 0.36569285 2 19 Zn
0.48538561 0.58735509 0.36787676 2 20 Zn
0.15153376 0.07888185 0.36755628 2 21 Zn
-0.06850921 0.49243071 0.34855513 2 22 Zn
0.81823946 0.07932111 0.36770053 2 23 Zn
0.80737783 0.59730869 0.38964984 2 24 Zn
0.64512735 0.33383433 0.32456191 1 25 O
0.65308929 0.83002112 0.32286990 1 26 O
0.97885179 0.34258814 0.32423985 1 27 O
0.98444952 0.83328181 0.32243220 1 28 O
0.31833063 0.33624681 0.32363316 1 29 O
0.31518860 0.83019745 0.32251270 1 30 O
0.48380660 0.08323256 0.32205765 1 31 O
0.48469774 0.58663222 0.32405569 1 32 O
0.14954346 0.08767399 0.32341011 1 33 O
0.14762284 0.58044259 0.32662995 1 34 O
0.81854022 0.08703305 0.32352387 1 35 O
0.82305104 0.57696775 0.31973280 1 36 O
0.80592032 0.40326892 0.30698126 2 37 Zn
0.81725017 0.92068070 0.30959987 2 38 Zn
0.15142165 0.41211478 0.30933442 2 39 Zn
0.15108931 0.92097954 0.30960065 2 40 Zn
0.48349177 0.42066839 0.30966341 2 41 Zn
0.48437370 0.91340771 0.30962777 2 42 Zn
0.65057394 0.16906481 0.30931101 2 43 Zn
0.65224929 0.66322442 0.30910161 2 44 Zn
0.31759408 0.17021084 0.30920320 2 45 Zn
0.31692138 0.66342345 0.30921508 2 46 Zn
0.98395432 0.17189485 0.30967650 2 47 Zn
0.98505001 0.67097839 0.30746517 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16013266 0.58534425 0.36631275 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 133
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2678 D
Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8997 -117982.9014 -117982.9862 0.0171 -5.0792
Dipole moment in unit cell = -0.0000 0.0000 -7.9361 D
Electric field for dipole correction = 0.000000 -0.000000 0.002194 Ry/Bohr/e
siesta: 2 -117982.9460 -117982.8887 -117982.9743 0.1589 -4.9839
Dipole moment in unit cell = -0.0000 0.0000 -7.3154 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 3 -117982.9003 -117982.9007 -117982.9767 0.0157 -5.0736
Dipole moment in unit cell = -0.0000 0.0000 -7.3118 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 4 -117982.9003 -117982.9007 -117982.9851 0.0156 -5.0740
Dipole moment in unit cell = -0.0000 0.0000 -7.2775 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 5 -117982.8999 -117982.9003 -117982.9847 0.0093 -5.0762
Dipole moment in unit cell = -0.0000 0.0000 -7.2938 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 6 -117982.9002 -117982.8997 -117982.9845 0.0062 -5.0743
Dipole moment in unit cell = -0.0000 0.0000 -7.2889 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 7 -117982.9001 -117982.8997 -117982.9841 0.0052 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.2721 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117982.9001 -117982.8997 -117982.9842 0.0024 -5.0769
Dipole moment in unit cell = -0.0000 0.0000 -7.2728 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 9 -117982.9000 -117982.8997 -117982.9843 0.0021 -5.0767
Dipole moment in unit cell = -0.0000 0.0000 -7.2718 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 10 -117982.9000 -117982.8997 -117982.9845 0.0015 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.2885 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 11 -117982.8999 -117982.8996 -117982.9844 0.0011 -5.0744
Dipole moment in unit cell = -0.0000 0.0000 -7.2849 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 12 -117982.8999 -117982.8996 -117982.9843 0.0006 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2872 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 13 -117982.8999 -117982.8996 -117982.9843 0.0004 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.2854 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: E_KS(eV) = -117982.8996
siesta: Atomic forces (eV/Ang):
1 -0.018674 0.007009 -0.001574
2 -0.011852 -0.021082 -0.029254
3 -0.022336 -0.002821 0.008685
4 0.035447 0.009624 0.048914
5 0.019766 0.000982 -0.009891
6 0.023459 -0.034853 0.006871
7 0.020687 -0.003366 0.014896
8 0.002532 0.024323 -0.011575
9 0.012748 0.025303 -0.002567
10 0.085912 0.037639 -0.039814
11 0.015432 -0.036168 -0.005479
12 0.090216 0.058535 -0.029900
13 -0.014279 -0.007381 0.000292
14 -0.039192 0.014829 0.008195
15 -0.047565 0.063451 0.000165
16 -0.001289 0.015569 -0.007964
17 -0.027055 0.003913 0.029459
18 -0.027003 -0.016110 0.188427
19 -0.014849 -0.012059 0.004660
20 -0.012415 0.024063 0.019793
21 0.003577 -0.049878 -0.002270
22 0.044502 -0.005167 0.077945
23 0.008582 -0.000556 0.001918
24 -0.083931 0.010826 0.055366
25 0.042368 0.016040 -0.018550
26 -0.022800 0.002548 0.018498
27 0.039594 0.007272 0.018424
28 0.016569 0.013353 0.029336
29 -0.030346 0.013713 -0.005991
30 0.011989 -0.023306 -0.096770
31 -0.009493 -0.016247 -0.009550
32 -0.004659 0.009399 0.012526
33 0.020267 0.035409 0.018333
34 -0.045701 0.103884 0.066693
35 0.001801 0.042573 0.022528
36 -0.017240 -0.048503 -0.085591
37 -0.074568 0.006766 -0.009656
38 0.018083 0.019769 -0.005873
39 0.000534 0.020939 -0.004415
40 0.020842 0.034424 -0.020632
41 0.003253 -0.010239 0.012463
42 -0.004045 0.009552 -0.009181
43 -0.003949 -0.015781 -0.011364
44 0.011094 -0.016184 0.022079
45 0.009207 0.015433 0.008034
46 0.033154 0.004001 -0.074404
47 0.013864 0.000329 -0.012087
48 0.026045 0.101710 0.069121
49 -0.031333 -0.080019 -0.733460
50 0.009910 0.025427 0.270775
51 -0.013679 0.111219 0.416880
52 -0.014299 0.022067 0.257704
53 0.038230 0.062997 0.390918
54 0.005551 -0.037297 0.245517
55 0.058221 0.130565 0.567957
56 0.016262 -0.067762 0.507008
57 -0.018658 0.168337 0.634829
58 0.153449 -0.029966 0.039309
59 -0.039499 0.097588 0.492724
60 -0.121014 -0.149045 0.699940
61 -0.021260 0.013113 0.096608
62 -0.096838 0.088791 0.115735
63 -0.014825 0.009567 0.153587
64 0.046381 0.069944 0.021404
65 0.041385 0.019987 0.106405
66 0.064912 0.037753 -0.082358
67 0.051117 -0.119263 -0.087450
68 0.012109 0.046280 -0.000200
69 0.042044 -0.124893 -0.147868
70 0.007162 0.102544 -0.061685
71 -0.115959 -0.128724 -0.233915
72 -0.017623 -0.005422 -0.008132
73 0.007825 0.010038 -0.052254
74 0.021143 -0.006125 0.007940
75 0.003837 0.008646 -0.056463
76 -0.003196 0.007338 -0.028905
77 -0.006872 0.007956 -0.057346
78 -0.010090 0.000235 -0.011093
79 -0.006792 0.021409 0.013020
80 -0.005745 -0.017010 0.003454
81 0.000083 0.025520 0.028607
82 -0.001159 -0.019239 0.013230
83 0.004528 0.018085 0.012509
84 0.007599 -0.009523 -0.006963
85 0.000563 0.020233 0.097928
86 0.003952 0.045740 0.071244
87 0.001816 0.029087 0.110733
88 0.004920 0.041249 0.090760
89 -0.004535 0.022807 0.108403
90 -0.011457 0.047532 0.104062
91 0.007578 -0.020399 -0.109427
92 0.003434 -0.010579 -0.101433
93 -0.006162 -0.024706 -0.117603
94 -0.007093 -0.014075 -0.101029
95 -0.002101 -0.019325 -0.107698
96 0.003298 -0.006971 -0.094068
97 -0.000883 0.024901 0.151730
98 -0.001059 0.018969 0.156427
99 -0.000377 0.027039 0.155706
100 -0.000390 0.019606 0.159917
101 0.001813 0.024423 0.152158
102 0.002998 0.017662 0.157763
103 0.003234 -0.015887 0.019323
104 0.003802 -0.018942 0.012629
105 -0.000941 -0.016561 0.013528
106 -0.001507 -0.019131 0.009093
107 -0.002181 -0.015058 0.017323
108 -0.001215 -0.018150 0.015570
109 0.000039 -0.172071 -0.166868
110 -0.000291 -0.168664 -0.170285
111 0.001479 -0.170548 -0.167881
112 0.001392 -0.167620 -0.171296
113 -0.002531 -0.170526 -0.168656
114 -0.001852 -0.167856 -0.172407
115 0.000217 0.067290 -0.204609
116 -0.001385 0.072379 -0.203581
117 -0.002066 0.066553 -0.201785
118 -0.001673 0.070731 -0.202847
119 0.001635 0.064720 -0.203735
120 0.001237 0.071485 -0.202013
121 -0.000130 0.067927 -0.342282
122 -0.000096 0.065973 -0.339104
123 0.000557 0.069045 -0.336209
124 0.000590 0.066743 -0.335574
125 -0.000458 0.067222 -0.349753
126 -0.000293 0.064772 -0.350232
127 -0.000056 -0.030014 -0.205627
128 0.000087 -0.030683 -0.207839
129 0.000112 -0.030774 -0.210536
130 -0.000019 -0.031061 -0.210075
131 -0.000056 -0.028877 -0.197282
132 -0.000138 -0.028949 -0.196263
133 -0.115874 -0.121784 -0.039263
----------------------------------------
Tot 0.029119 0.379471 -0.795723
----------------------------------------
Max 0.733460
Res 0.115535 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.188427 constrained
Stress-tensor-Voigt (kbar): -18.16 -17.22 -8.81 -0.17 -0.52 -0.08
(Free)E + p*V (eV/cell) -117934.2453
Target enthalpy (eV/cell) -117982.9843
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.672 -0.077 -0.139 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.734 1.847 -0.025 1.648 1.875 1.648 -0.077 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.652 1.913 1.632 -0.071 -0.133 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.771 1.809 -0.021 1.717 1.804 1.727 -0.097 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.893 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.761 1.846 -0.029 1.655 1.876 1.671 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.047 1.702 1.798 1.728 -0.096 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.897 1.630 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.764 1.790 -0.011 1.715 1.833 1.687 -0.087 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.741 1.847 -0.025 1.679 1.878 1.623 -0.079 -0.135 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.736 1.850 -0.026 1.656 1.898 1.620 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.786 1.796 -0.013 1.683 1.843 1.715 -0.079 -0.100 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.042 1.758 1.747 1.751 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.798 1.861 -0.042 1.744 1.753 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.871 -0.047 1.722 1.807 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.747 1.761 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.802 1.857 -0.040 1.748 1.759 1.754 -0.099 -0.108 -0.102
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.764 1.742 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.756 1.741 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.772 1.712 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.793 1.860 -0.040 1.744 1.756 1.744 -0.097 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.045 1.742 1.818 1.728 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.759 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.007 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.358 0.223 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.239 0.233
15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.010 0.234 0.181 0.205
16 11.134 0.325 0.244 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.231 0.232
17 11.136 0.331 0.241 1.963 1.976 1.967 1.978 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.116 0.301 0.258 1.954 1.977 1.963 1.973 1.961 0.010
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.136 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.140 0.333 0.241 1.947 1.975 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.105 0.399 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.141 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.154 0.431 0.213 1.970 1.986 1.971 1.981 1.968 0.009
0.004 0.002 0.006 0.011 0.213 0.167 0.223
37 11.192 0.280 0.290 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.179 0.363 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.179 0.342 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.179 0.362 0.221 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.185 0.355 0.228 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.008 0.005 0.006 0.232 0.227 0.235
42 11.176 0.363 0.220 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.229
43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.184 0.372 0.215 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.180 0.369 0.221 1.977 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.233 0.219 0.227
47 11.203 0.386 0.212 1.973 1.980 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.330 0.244 1.977 1.978 1.971 1.979 1.974 0.006
0.006 0.008 0.006 0.005 0.238 0.224 0.223
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.170 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.174 0.280 0.155 0.123 0.061 0.141
0.153 0.128 0.113 0.142 0.159
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1643 MB
siesta: ==============================
Begin CG move = 133
==============================
outcoor: Atomic coordinates (fractional):
0.48538831 0.42060326 0.37794575 1 1 O
0.48193755 0.91958023 0.37397853 1 2 O
0.98557525 0.15448068 0.38210433 1 3 O
0.99112699 0.64701292 0.37395450 1 4 O
0.65307170 0.16901083 0.37596921 1 5 O
0.64184805 0.67643176 0.38241437 1 6 O
0.82668847 0.42376930 0.38130127 1 7 O
0.82087908 0.91080445 0.37616034 1 8 O
0.14407482 0.43170560 0.37566416 1 9 O
0.14947817 0.91098131 0.37585586 1 10 O
0.31499662 0.17085518 0.37590396 1 11 O
0.30631415 0.66138637 0.37623495 1 12 O
0.65201868 0.33775827 0.36810294 2 13 Zn
0.65059652 0.83624798 0.36583964 2 14 Zn
0.99462033 0.31972030 0.38429060 2 15 Zn
0.98474176 0.82738594 0.36537711 2 16 Zn
0.31817720 0.33850832 0.36721083 2 17 Zn
0.31766946 0.83011645 0.36594323 2 18 Zn
0.48381490 0.08823741 0.36568686 2 19 Zn
0.48535537 0.58737787 0.36785413 2 20 Zn
0.15154808 0.07891113 0.36755290 2 21 Zn
-0.06829957 0.49261475 0.34858308 2 22 Zn
0.81823834 0.07942936 0.36769980 2 23 Zn
0.80702947 0.59740954 0.38951779 2 24 Zn
0.64536371 0.33405452 0.32456037 1 25 O
0.65309585 0.83006172 0.32288799 1 26 O
0.97935391 0.34283520 0.32428341 1 27 O
0.98454833 0.83359318 0.32249778 1 28 O
0.31820840 0.33651687 0.32364502 1 29 O
0.31531506 0.83026894 0.32266325 1 30 O
0.48376664 0.08325296 0.32202339 1 31 O
0.48462805 0.58671975 0.32406772 1 32 O
0.14973023 0.08792095 0.32343234 1 33 O
0.14721812 0.58128491 0.32667781 1 34 O
0.81863224 0.08735994 0.32352991 1 35 O
0.82301503 0.57671202 0.31960019 1 36 O
0.80581152 0.40323829 0.30698572 2 37 Zn
0.81735091 0.92083442 0.30961615 2 38 Zn
0.15146738 0.41244438 0.30933157 2 39 Zn
0.15136138 0.92110691 0.30962835 2 40 Zn
0.48347181 0.42069319 0.30967595 2 41 Zn
0.48423446 0.91341157 0.30964254 2 42 Zn
0.65057047 0.16918785 0.30931093 2 43 Zn
0.65230111 0.66323151 0.30912439 2 44 Zn
0.31767955 0.17038559 0.30920758 2 45 Zn
0.31713494 0.66380119 0.30917705 2 46 Zn
0.98408603 0.17207286 0.30967022 2 47 Zn
0.98498005 0.67146646 0.30751806 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15972558 0.58523114 0.36630996 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 134
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2817 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9055 -117982.9022 -117982.9869 0.0277 -5.0725
Dipole moment in unit cell = -0.0000 0.0000 -6.9580 D
Electric field for dipole correction = 0.000000 -0.000000 0.001923 Ry/Bohr/e
siesta: 2 -117982.9217 -117982.9068 -117982.9909 0.0570 -5.1071
Dipole moment in unit cell = -0.0000 0.0000 -7.2574 D
Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e
siesta: 3 -117982.9046 -117982.9029 -117982.9955 0.0238 -5.0760
Dipole moment in unit cell = -0.0000 0.0000 -7.2386 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: 4 -117982.9040 -117982.9036 -117982.9886 0.0160 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.2914 D
Electric field for dipole correction = 0.000000 -0.000000 0.002015 Ry/Bohr/e
siesta: 5 -117982.9047 -117982.9035 -117982.9893 0.0060 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.2843 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 6 -117982.9045 -117982.9036 -117982.9883 0.0046 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.2683 D
Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e
siesta: 7 -117982.9041 -117982.9039 -117982.9887 0.0029 -5.0769
Dipole moment in unit cell = -0.0000 0.0000 -7.2957 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 8 -117982.9042 -117982.9036 -117982.9889 0.0020 -5.0736
Dipole moment in unit cell = -0.0000 0.0000 -7.2920 D
Electric field for dipole correction = 0.000000 -0.000000 0.002016 Ry/Bohr/e
siesta: 9 -117982.9042 -117982.9037 -117982.9884 0.0024 -5.0740
Dipole moment in unit cell = -0.0000 0.0000 -7.2879 D
Electric field for dipole correction = 0.000000 -0.000000 0.002014 Ry/Bohr/e
siesta: 10 -117982.9042 -117982.9038 -117982.9885 0.0016 -5.0746
Dipole moment in unit cell = -0.0000 0.0000 -7.2724 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 11 -117982.9042 -117982.9040 -117982.9887 0.0007 -5.0764
Dipole moment in unit cell = -0.0000 0.0000 -7.2706 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 12 -117982.9042 -117982.9040 -117982.9889 0.0008 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -7.2771 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 13 -117982.9042 -117982.9040 -117982.9888 0.0004 -5.0753
Dipole moment in unit cell = -0.0000 0.0000 -7.2773 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9040
siesta: Atomic forces (eV/Ang):
1 -0.011594 0.009031 -0.000740
2 -0.015881 -0.012467 -0.022943
3 0.003423 0.007585 0.004268
4 0.017313 -0.001138 0.042081
5 0.008174 -0.004270 -0.000480
6 0.025429 -0.018016 0.005931
7 0.008161 -0.002580 0.012489
8 -0.002914 0.006012 -0.004419
9 0.009944 -0.007753 0.005969
10 0.040703 0.011015 -0.026501
11 0.005228 -0.011356 -0.001945
12 0.007656 0.006093 -0.027980
13 -0.014530 0.001020 -0.008459
14 -0.016956 0.009907 0.001630
15 -0.029299 0.023573 0.002711
16 0.004208 0.015833 0.004579
17 -0.010227 -0.003581 0.020267
18 -0.005128 -0.005288 -0.030115
19 0.003586 -0.011635 -0.001441
20 -0.017155 0.004001 0.018114
21 -0.014192 -0.019977 -0.000123
22 -0.005743 0.002641 0.005892
23 0.010085 -0.004627 -0.003997
24 -0.033596 -0.000874 0.036119
25 0.006367 0.000733 -0.001904
26 -0.013466 0.007597 0.010463
27 -0.001296 0.009823 0.002943
28 0.009305 0.033640 0.012994
29 -0.018439 0.000340 -0.003298
30 0.003815 -0.018185 -0.068336
31 0.002938 -0.005094 0.001071
32 0.000343 0.001415 0.000190
33 0.003806 0.019327 0.009015
34 -0.012265 0.028659 0.029833
35 0.000171 0.018557 0.013538
36 0.014456 -0.022394 -0.022458
37 -0.001981 0.002616 -0.015083
38 -0.002877 0.012957 -0.007453
39 -0.000391 0.018519 0.000336
40 0.016226 0.014002 -0.016340
41 0.010528 -0.005373 0.009163
42 0.001709 -0.001057 -0.004829
43 -0.008035 -0.013313 -0.007994
44 0.000915 -0.009981 0.009173
45 0.001238 0.012415 0.007207
46 0.003859 -0.010989 -0.032709
47 0.011035 -0.009349 -0.006945
48 0.020793 0.017851 0.024040
49 -0.029158 -0.087526 -0.736576
50 0.011294 0.026733 0.279961
51 -0.010488 0.114130 0.416463
52 -0.012637 0.022076 0.270976
53 0.036539 0.062733 0.395851
54 0.003706 -0.039242 0.249422
55 0.057900 0.131338 0.567609
56 0.011913 -0.065037 0.508574
57 -0.016906 0.168572 0.635285
58 0.155839 -0.023336 0.055015
59 -0.039560 0.099554 0.493318
60 -0.120408 -0.145773 0.696892
61 -0.022116 0.013564 0.097417
62 -0.094114 0.089002 0.123805
63 -0.014513 0.009663 0.155474
64 0.051932 0.068818 0.021442
65 0.042194 0.020691 0.106756
66 0.057246 0.038540 -0.080100
67 0.051421 -0.119399 -0.087576
68 0.012738 0.049825 -0.003530
69 0.038896 -0.122157 -0.146902
70 0.006470 0.098751 -0.061673
71 -0.113592 -0.127423 -0.233610
72 -0.017230 -0.007642 -0.005576
73 0.008105 0.009985 -0.052342
74 0.021045 -0.006112 0.005720
75 0.003496 0.008352 -0.056620
76 -0.004471 0.007788 -0.028823
77 -0.006774 0.007551 -0.056985
78 -0.008725 0.000690 -0.011225
79 -0.006898 0.021443 0.012805
80 -0.005916 -0.017345 0.004399
81 0.000843 0.024978 0.027915
82 -0.000552 -0.018227 0.012282
83 0.003933 0.017713 0.011281
84 0.007239 -0.009031 -0.007595
85 0.000308 0.020543 0.097837
86 0.003310 0.045652 0.072322
87 0.001950 0.029341 0.110728
88 0.004871 0.040961 0.089887
89 -0.004421 0.023220 0.108630
90 -0.010790 0.047341 0.104783
91 0.007383 -0.020475 -0.109357
92 0.002843 -0.010756 -0.101729
93 -0.006338 -0.024334 -0.116796
94 -0.006992 -0.014357 -0.100920
95 -0.001721 -0.019526 -0.107529
96 0.003779 -0.006936 -0.094201
97 -0.000900 0.024800 0.151695
98 -0.001044 0.019062 0.156463
99 -0.000276 0.026951 0.155576
100 -0.000241 0.019676 0.159628
101 0.001744 0.024313 0.151957
102 0.002807 0.017732 0.157536
103 0.003242 -0.015939 0.018950
104 0.003798 -0.018846 0.012350
105 -0.001045 -0.016540 0.013332
106 -0.001641 -0.019109 0.009011
107 -0.002081 -0.015045 0.017138
108 -0.001102 -0.018095 0.015486
109 0.000115 -0.172036 -0.166876
110 -0.000194 -0.168699 -0.170300
111 0.001425 -0.170515 -0.167931
112 0.001286 -0.167646 -0.171292
113 -0.002546 -0.170538 -0.168617
114 -0.001834 -0.167911 -0.172239
115 0.000147 0.067342 -0.204555
116 -0.001460 0.072332 -0.203520
117 -0.001997 0.066596 -0.201689
118 -0.001594 0.070696 -0.202812
119 0.001638 0.064776 -0.203732
120 0.001237 0.071478 -0.202116
121 -0.000154 0.067885 -0.342450
122 -0.000117 0.065950 -0.339267
123 0.000544 0.068996 -0.336408
124 0.000579 0.066717 -0.335766
125 -0.000436 0.067180 -0.349931
126 -0.000271 0.064744 -0.350399
127 -0.000057 -0.029982 -0.205413
128 0.000087 -0.030653 -0.207624
129 0.000113 -0.030745 -0.210326
130 -0.000019 -0.031034 -0.209863
131 -0.000055 -0.028845 -0.197068
132 -0.000137 -0.028918 -0.196048
133 -0.002631 -0.018391 -0.015285
----------------------------------------
Tot 0.065251 0.158518 -1.005697
----------------------------------------
Max 0.736576
Res 0.113751 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.068336 constrained
Stress-tensor-Voigt (kbar): -18.20 -17.25 -8.77 -0.16 -0.50 -0.05
(Free)E + p*V (eV/cell) -117934.2149
Target enthalpy (eV/cell) -117982.9888
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.139 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.735 1.847 -0.025 1.648 1.877 1.648 -0.077 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.771 1.809 -0.021 1.716 1.804 1.726 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.656 1.877 1.670 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.047 1.702 1.799 1.728 -0.096 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.688 -0.088 -0.099 -0.088
0.003 0.004 0.003 0.005 0.008
10 6.743 1.847 -0.025 1.678 1.880 1.624 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.621 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.786 1.795 -0.013 1.682 1.845 1.715 -0.079 -0.100 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.758 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.808 1.858 -0.041 1.748 1.761 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.799 1.857 -0.040 1.746 1.759 1.752 -0.099 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.742 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.741 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.772 1.712 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.744 1.756 1.743 -0.097 -0.108 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.045 1.741 1.818 1.728 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.766 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.357 0.223 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.320 0.249 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.228 0.239 0.233
15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.134 0.324 0.244 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.303 0.257 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.140 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.104 0.400 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.154 0.431 0.213 1.970 1.986 1.970 1.981 1.968 0.009
0.004 0.002 0.006 0.011 0.213 0.167 0.223
37 11.191 0.279 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.180 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.342 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.180 0.364 0.221 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.185 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.008 0.005 0.006 0.232 0.227 0.235
42 11.176 0.363 0.220 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.194 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.373 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.180 0.370 0.220 1.977 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.167 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.008 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.170 0.341 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.174 0.280 0.154 0.122 0.061 0.141
0.153 0.128 0.113 0.142 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 49. Mean atomic displacement = 0.0038
* Maximum dynamic memory allocated = 1645 MB
siesta: ==============================
Begin CG move = 134
==============================
outcoor: Atomic coordinates (fractional):
0.48531724 0.42069600 0.37794918 1 1 O
0.48171971 0.91943610 0.37390875 1 2 O
0.98567044 0.15453213 0.38210202 1 3 O
0.99132919 0.64687911 0.37402495 1 4 O
0.65315637 0.16894446 0.37598563 1 5 O
0.64225119 0.67623216 0.38242206 1 6 O
0.82678097 0.42370308 0.38133681 1 7 O
0.82085695 0.91078827 0.37616810 1 8 O
0.14425727 0.43158572 0.37567899 1 9 O
0.14986005 0.91096742 0.37578199 1 10 O
0.31501440 0.17079293 0.37590114 1 11 O
0.30635549 0.66152309 0.37616191 1 12 O
0.65188380 0.33775963 0.36807546 2 13 Zn
0.65044773 0.83630823 0.36584113 2 14 Zn
0.99438780 0.31988961 0.38429888 2 15 Zn
0.98475706 0.82745523 0.36538437 2 16 Zn
0.31813807 0.33847747 0.36724569 2 17 Zn
0.31761639 0.83012976 0.36569731 2 18 Zn
0.48387516 0.08813300 0.36568613 2 19 Zn
0.48518259 0.58740607 0.36790265 2 20 Zn
0.15138935 0.07871286 0.36755399 2 21 Zn
-0.06844570 0.49256546 0.34858468 2 22 Zn
0.81834751 0.07934267 0.36769140 2 23 Zn
0.80680728 0.59736086 0.38964946 2 24 Zn
0.64533738 0.33397290 0.32455685 1 25 O
0.65294806 0.83011633 0.32290349 1 26 O
0.97913820 0.34282764 0.32427231 1 27 O
0.98460893 0.83378213 0.32249971 1 28 O
0.31805874 0.33641155 0.32363308 1 29 O
0.31530537 0.83007045 0.32245403 1 30 O
0.48381436 0.08319721 0.32203948 1 31 O
0.48465975 0.58669779 0.32406330 1 32 O
0.14969622 0.08800216 0.32344303 1 33 O
0.14724851 0.58121404 0.32672351 1 34 O
0.81859711 0.08740184 0.32355695 1 35 O
0.82318532 0.57660570 0.31960459 1 36 O
0.80583388 0.40327502 0.30695110 2 37 Zn
0.81727942 0.92089362 0.30959339 2 38 Zn
0.15144479 0.41248485 0.30933344 2 39 Zn
0.15142698 0.92118645 0.30958166 2 40 Zn
0.48359332 0.42063307 0.30969086 2 41 Zn
0.48430883 0.91340016 0.30962610 2 42 Zn
0.65048525 0.16901413 0.30929356 2 43 Zn
0.65229016 0.66313548 0.30913520 2 44 Zn
0.31765856 0.17043129 0.30922150 2 45 Zn
0.31709074 0.66354684 0.30912114 2 46 Zn
0.98415207 0.17191406 0.30965763 2 47 Zn
0.98523230 0.67143702 0.30754913 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15986078 0.58510490 0.36627781 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 135
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2963 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9065 -117982.9143 -117982.9991 0.0211 -5.0731
Dipole moment in unit cell = -0.0000 0.0000 -6.7436 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 2 -117983.0070 -117982.9064 -117982.9907 0.1275 -5.1021
Dipole moment in unit cell = -0.0000 0.0000 -7.2734 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 3 -117982.9064 -117982.9140 -117983.0068 0.0197 -5.0758
Dipole moment in unit cell = -0.0000 0.0000 -7.2732 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 4 -117982.9064 -117982.9139 -117982.9983 0.0194 -5.0758
Dipole moment in unit cell = -0.0000 0.0000 -7.2739 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 5 -117982.9059 -117982.9102 -117982.9946 0.0169 -5.0744
Dipole moment in unit cell = -0.0000 0.0000 -7.2607 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 6 -117982.9059 -117982.9069 -117982.9920 0.0102 -5.0741
Dipole moment in unit cell = -0.0000 0.0000 -7.2619 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 7 -117982.9058 -117982.9064 -117982.9916 0.0068 -5.0741
Dipole moment in unit cell = -0.0000 0.0000 -7.2724 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117982.9059 -117982.9059 -117982.9911 0.0028 -5.0741
Dipole moment in unit cell = -0.0000 0.0000 -7.2728 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 9 -117982.9061 -117982.9057 -117982.9905 0.0054 -5.0748
Dipole moment in unit cell = -0.0000 0.0000 -7.2736 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 10 -117982.9061 -117982.9057 -117982.9902 0.0021 -5.0751
Dipole moment in unit cell = -0.0000 0.0000 -7.2768 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 11 -117982.9061 -117982.9056 -117982.9902 0.0013 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.2781 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 12 -117982.9061 -117982.9056 -117982.9900 0.0010 -5.0747
Dipole moment in unit cell = -0.0000 0.0000 -7.2756 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 13 -117982.9060 -117982.9057 -117982.9902 0.0009 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2757 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 14 -117982.9060 -117982.9057 -117982.9904 0.0005 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2761 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9057
siesta: Atomic forces (eV/Ang):
1 -0.002625 -0.009326 0.000523
2 -0.009827 -0.004336 -0.011063
3 -0.005573 0.016270 0.004164
4 -0.007504 0.004973 0.022997
5 0.002750 0.002425 -0.005799
6 -0.061087 0.025225 -0.026079
7 -0.025242 0.014970 0.012825
8 -0.006404 -0.002953 -0.003933
9 0.004312 0.003871 0.004517
10 0.000818 -0.013797 -0.016747
11 -0.002346 -0.020840 -0.007322
12 -0.000043 0.009297 -0.019763
13 0.001488 -0.006745 0.002234
14 0.022518 -0.015652 0.013390
15 0.013813 -0.043433 0.002433
16 0.013942 -0.005999 0.009659
17 -0.002970 -0.009447 -0.006429
18 0.010106 -0.016143 0.040258
19 -0.003529 0.012875 0.003544
20 0.025093 0.017727 0.001961
21 0.027122 0.043647 0.000787
22 0.006642 0.012271 0.041349
23 0.001421 0.017542 0.002952
24 0.086243 -0.032038 0.064273
25 0.020221 -0.006047 -0.008615
26 0.009496 -0.008325 0.005140
27 0.016711 0.003883 0.001361
28 0.001483 0.017257 0.008065
29 0.003995 0.022040 0.004964
30 -0.002844 0.000783 -0.043329
31 -0.013640 -0.005142 -0.004052
32 -0.006446 -0.002466 0.007721
33 0.014296 -0.000166 0.006055
34 -0.008114 0.025039 0.000316
35 0.003088 0.010927 0.002983
36 0.000434 0.006143 -0.037058
37 -0.017167 -0.009343 0.016922
38 0.003969 -0.007854 0.009449
39 -0.014193 0.001645 0.004435
40 -0.006230 0.010543 0.005485
41 -0.022523 0.003367 0.004610
42 -0.002408 0.007351 -0.008527
43 0.008937 0.001754 0.001575
44 0.014826 0.005453 0.009005
45 0.009120 -0.010200 -0.003682
46 0.017411 -0.016697 -0.014693
47 -0.006101 0.024271 0.000161
48 -0.013072 0.040416 0.012284
49 -0.029536 -0.085790 -0.759225
50 0.010392 0.028475 0.276467
51 -0.011871 0.116391 0.417515
52 -0.015470 0.024972 0.253879
53 0.037337 0.062645 0.398742
54 0.006886 -0.036525 0.239657
55 0.058642 0.129765 0.566159
56 0.013451 -0.065674 0.511959
57 -0.017873 0.166910 0.633578
58 0.157014 -0.023137 0.068412
59 -0.039416 0.098365 0.494882
60 -0.122088 -0.151522 0.682584
61 -0.021857 0.014546 0.093997
62 -0.093330 0.091270 0.124184
63 -0.017144 0.008649 0.153891
64 0.053150 0.067378 0.020736
65 0.044473 0.021672 0.104099
66 0.055675 0.038344 -0.083743
67 0.052610 -0.119842 -0.086145
68 0.014272 0.050551 -0.001886
69 0.039999 -0.121934 -0.147355
70 0.007345 0.096275 -0.062177
71 -0.115736 -0.126482 -0.234941
72 -0.019633 -0.009031 -0.007007
73 0.008061 0.009956 -0.051085
74 0.021137 -0.006361 0.006308
75 0.003980 0.008579 -0.056679
76 -0.004341 0.007678 -0.028717
77 -0.007231 0.007668 -0.056808
78 -0.008880 0.000373 -0.011128
79 -0.007123 0.021555 0.012810
80 -0.006105 -0.017523 0.004917
81 0.000667 0.024907 0.029002
82 -0.001021 -0.017897 0.013063
83 0.004295 0.017490 0.011917
84 0.007885 -0.008828 -0.007200
85 0.000612 0.020434 0.097309
86 0.003440 0.045514 0.072231
87 0.002058 0.029333 0.110827
88 0.004889 0.040770 0.089625
89 -0.004829 0.023202 0.108075
90 -0.010939 0.047312 0.104664
91 0.007746 -0.020333 -0.109574
92 0.002899 -0.010615 -0.101901
93 -0.006474 -0.024158 -0.117222
94 -0.007094 -0.014533 -0.101467
95 -0.001956 -0.019456 -0.107548
96 0.003830 -0.006762 -0.094156
97 -0.000923 0.024820 0.151706
98 -0.001052 0.019081 0.156503
99 -0.000352 0.026952 0.155800
100 -0.000283 0.019689 0.159738
101 0.001856 0.024304 0.152115
102 0.002883 0.017713 0.157594
103 0.003269 -0.015976 0.019140
104 0.003820 -0.018847 0.012567
105 -0.000982 -0.016562 0.013418
106 -0.001618 -0.019127 0.009148
107 -0.002156 -0.015077 0.017250
108 -0.001114 -0.018114 0.015656
109 0.000065 -0.172012 -0.166887
110 -0.000218 -0.168681 -0.170312
111 0.001489 -0.170489 -0.167964
112 0.001312 -0.167628 -0.171306
113 -0.002574 -0.170510 -0.168741
114 -0.001843 -0.167869 -0.172278
115 0.000178 0.067352 -0.204650
116 -0.001436 0.072306 -0.203572
117 -0.002040 0.066590 -0.201755
118 -0.001633 0.070672 -0.202843
119 0.001642 0.064747 -0.203738
120 0.001250 0.071452 -0.202141
121 -0.000140 0.067886 -0.342447
122 -0.000106 0.065944 -0.339284
123 0.000555 0.068995 -0.336390
124 0.000585 0.066725 -0.335763
125 -0.000457 0.067175 -0.349923
126 -0.000278 0.064748 -0.350400
127 -0.000056 -0.029981 -0.205411
128 0.000087 -0.030653 -0.207623
129 0.000115 -0.030742 -0.210323
130 -0.000019 -0.031033 -0.209859
131 -0.000057 -0.028844 -0.197065
132 -0.000136 -0.028917 -0.196047
133 -0.020233 -0.015606 0.019667
----------------------------------------
Tot 0.132567 0.180078 -0.889587
----------------------------------------
Max 0.759225
Res 0.113970 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.086243 constrained
Stress-tensor-Voigt (kbar): -18.21 -17.23 -8.79 -0.07 -0.48 -0.07
(Free)E + p*V (eV/cell) -117934.2124
Target enthalpy (eV/cell) -117982.9904
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.736 1.847 -0.025 1.648 1.877 1.648 -0.077 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.652 1.913 1.631 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.808 -0.021 1.715 1.804 1.726 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.893 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.657 1.876 1.671 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.047 1.702 1.799 1.728 -0.096 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.743 1.847 -0.025 1.678 1.880 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.898 1.620 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.786 1.795 -0.013 1.683 1.845 1.715 -0.079 -0.100 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.747 1.761 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.746 1.760 1.752 -0.099 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.764 1.742 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.777 1.821 -0.025 1.773 1.713 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.744 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.046 1.741 1.818 1.729 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.358 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.010 0.234 0.181 0.205
16 11.134 0.325 0.243 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.301 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.106 0.398 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.154 0.430 0.213 1.970 1.986 1.971 1.981 1.968 0.009
0.004 0.002 0.006 0.011 0.213 0.167 0.223
37 11.191 0.279 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.180 0.363 0.221 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.356 0.228 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.176 0.362 0.221 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.233
46 11.180 0.368 0.221 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.203 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.974 0.006
0.006 0.008 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.170 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.174 0.279 0.154 0.122 0.061 0.141
0.153 0.128 0.113 0.142 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1647 MB
siesta: ==============================
Begin CG move = 135
==============================
outcoor: Atomic coordinates (fractional):
0.48532536 0.42068540 0.37794879 1 1 O
0.48174461 0.91945257 0.37391673 1 2 O
0.98565956 0.15452625 0.38210228 1 3 O
0.99130608 0.64689441 0.37401689 1 4 O
0.65314670 0.16895204 0.37598375 1 5 O
0.64220510 0.67625497 0.38242118 1 6 O
0.82677039 0.42371065 0.38133275 1 7 O
0.82085948 0.91079012 0.37616721 1 8 O
0.14423642 0.43159943 0.37567730 1 9 O
0.14981640 0.91096901 0.37579043 1 10 O
0.31501237 0.17080005 0.37590146 1 11 O
0.30635077 0.66150746 0.37617025 1 12 O
0.65189922 0.33775947 0.36807860 2 13 Zn
0.65046473 0.83630134 0.36584096 2 14 Zn
0.99441438 0.31987026 0.38429794 2 15 Zn
0.98475531 0.82744731 0.36538354 2 16 Zn
0.31814254 0.33848100 0.36724170 2 17 Zn
0.31762245 0.83012824 0.36572542 2 18 Zn
0.48386827 0.08814493 0.36568621 2 19 Zn
0.48520234 0.58740284 0.36789710 2 20 Zn
0.15140749 0.07873553 0.36755386 2 21 Zn
-0.06842899 0.49257110 0.34858449 2 22 Zn
0.81833503 0.07935258 0.36769236 2 23 Zn
0.80683268 0.59736642 0.38963441 2 24 Zn
0.64534039 0.33398223 0.32455725 1 25 O
0.65296495 0.83011009 0.32290172 1 26 O
0.97916286 0.34282850 0.32427358 1 27 O
0.98460201 0.83376053 0.32249949 1 28 O
0.31807585 0.33642359 0.32363444 1 29 O
0.31530648 0.83009314 0.32247795 1 30 O
0.48380890 0.08320358 0.32203764 1 31 O
0.48465612 0.58670030 0.32406381 1 32 O
0.14970010 0.08799288 0.32344181 1 33 O
0.14724504 0.58122214 0.32671829 1 34 O
0.81860113 0.08739705 0.32355386 1 35 O
0.82316586 0.57661785 0.31960409 1 36 O
0.80583132 0.40327082 0.30695506 2 37 Zn
0.81728760 0.92088686 0.30959599 2 38 Zn
0.15144738 0.41248022 0.30933323 2 39 Zn
0.15141948 0.92117736 0.30958700 2 40 Zn
0.48357943 0.42063994 0.30968915 2 41 Zn
0.48430033 0.91340146 0.30962798 2 42 Zn
0.65049499 0.16903399 0.30929555 2 43 Zn
0.65229141 0.66314646 0.30913397 2 44 Zn
0.31766096 0.17042606 0.30921991 2 45 Zn
0.31709579 0.66357592 0.30912753 2 46 Zn
0.98414452 0.17193222 0.30965907 2 47 Zn
0.98520346 0.67144039 0.30754558 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15984532 0.58511933 0.36628149 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 136
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2736 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9059 -117982.9047 -117982.9893 0.0016 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.3400 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 2 -117982.9079 -117982.9051 -117982.9899 0.0505 -5.0670
Dipole moment in unit cell = -0.0000 0.0000 -7.2761 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 3 -117982.9059 -117982.9047 -117982.9886 0.0004 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2763 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9048
siesta: Atomic forces (eV/Ang):
1 -0.003027 -0.006448 -0.000073
2 -0.011632 -0.006593 -0.011065
3 -0.002084 0.016716 0.003568
4 -0.002760 0.002383 0.028964
5 0.004093 0.001749 -0.004328
6 -0.046805 0.018735 -0.026847
7 -0.019069 0.012312 0.012954
8 -0.006297 -0.002729 -0.003709
9 0.008414 0.000991 0.007014
10 0.009375 -0.010867 -0.016195
11 -0.001550 -0.019274 -0.008222
12 0.001215 0.012337 -0.021477
13 -0.001596 -0.005888 -0.000799
14 0.017570 -0.010746 0.013569
15 0.007020 -0.037445 0.002514
16 0.010565 -0.004344 0.009360
17 -0.004324 -0.008691 -0.004048
18 0.006795 -0.010186 0.024179
19 -0.002671 0.006801 0.004715
20 0.017716 0.017103 0.006828
21 0.019097 0.034818 0.001632
22 0.003882 0.012327 0.038464
23 0.002750 0.014114 0.001218
24 0.067476 -0.027705 0.065348
25 0.019426 -0.005983 -0.007424
26 0.005789 -0.006486 0.006759
27 0.012988 0.004594 0.001322
28 0.002367 0.020596 0.008656
29 -0.000003 0.018767 0.002929
30 -0.002224 -0.003602 -0.052055
31 -0.011948 -0.005059 -0.002569
32 -0.005501 -0.000477 0.006600
33 0.013122 0.003391 0.007633
34 -0.008954 0.025813 0.005881
35 0.002452 0.013800 0.006308
36 0.002801 0.002997 -0.035871
37 -0.015116 -0.007245 0.012966
38 0.003296 -0.007412 0.006233
39 -0.012090 0.003919 0.004044
40 -0.004551 0.011163 0.004439
41 -0.018769 0.003001 0.005729
42 -0.000558 0.007467 -0.006878
43 0.005141 -0.001284 -0.001479
44 0.013258 0.003070 0.009276
45 0.008473 -0.007866 -0.002532
46 0.016166 -0.017980 -0.015967
47 -0.003028 0.019130 -0.001324
48 -0.009144 0.038179 0.013641
49 -0.029460 -0.086279 -0.756534
50 0.010728 0.028040 0.276923
51 -0.011823 0.115820 0.417293
52 -0.014800 0.023989 0.256281
53 0.036966 0.062818 0.398039
54 0.005747 -0.037307 0.241032
55 0.058944 0.130657 0.566529
56 0.013138 -0.065209 0.511445
57 -0.018032 0.167842 0.633889
58 0.156197 -0.022957 0.066716
59 -0.039509 0.098308 0.494519
60 -0.121619 -0.149312 0.684948
61 -0.021867 0.014438 0.094202
62 -0.093343 0.091111 0.124181
63 -0.017003 0.008657 0.153959
64 0.053194 0.067196 0.020690
65 0.044341 0.021661 0.104160
66 0.055706 0.038235 -0.083543
67 0.052611 -0.119763 -0.086177
68 0.014195 0.050552 -0.002655
69 0.039909 -0.121928 -0.147465
70 0.007306 0.096484 -0.062185
71 -0.115629 -0.126521 -0.234922
72 -0.019479 -0.008895 -0.006954
73 0.008063 0.009973 -0.051167
74 0.021144 -0.006325 0.006274
75 0.003908 0.008544 -0.056714
76 -0.004329 0.007739 -0.028707
77 -0.007170 0.007668 -0.056832
78 -0.008886 0.000414 -0.011165
79 -0.007124 0.021559 0.012790
80 -0.006080 -0.017559 0.005018
81 0.000690 0.024906 0.028980
82 -0.000982 -0.017957 0.013051
83 0.004285 0.017505 0.011880
84 0.007810 -0.008890 -0.007205
85 0.000598 0.020425 0.097357
86 0.003441 0.045503 0.072234
87 0.002057 0.029344 0.110841
88 0.004875 0.040738 0.089615
89 -0.004817 0.023194 0.108128
90 -0.010924 0.047305 0.104658
91 0.007735 -0.020337 -0.109556
92 0.002881 -0.010600 -0.101905
93 -0.006469 -0.024176 -0.117193
94 -0.007094 -0.014516 -0.101431
95 -0.001947 -0.019470 -0.107539
96 0.003849 -0.006742 -0.094174
97 -0.000921 0.024813 0.151709
98 -0.001047 0.019090 0.156513
99 -0.000353 0.026952 0.155793
100 -0.000280 0.019689 0.159748
101 0.001849 0.024311 0.152106
102 0.002870 0.017719 0.157613
103 0.003267 -0.015968 0.019148
104 0.003819 -0.018856 0.012563
105 -0.000983 -0.016553 0.013424
106 -0.001623 -0.019137 0.009152
107 -0.002156 -0.015068 0.017247
108 -0.001108 -0.018119 0.015656
109 0.000069 -0.172014 -0.166885
110 -0.000220 -0.168682 -0.170315
111 0.001487 -0.170493 -0.167958
112 0.001309 -0.167628 -0.171307
113 -0.002574 -0.170511 -0.168728
114 -0.001842 -0.167873 -0.172276
115 0.000177 0.067346 -0.204642
116 -0.001438 0.072309 -0.203572
117 -0.002037 0.066587 -0.201746
118 -0.001630 0.070675 -0.202845
119 0.001642 0.064746 -0.203735
120 0.001252 0.071453 -0.202148
121 -0.000140 0.067889 -0.342440
122 -0.000106 0.065945 -0.339270
123 0.000551 0.068999 -0.336383
124 0.000586 0.066725 -0.335752
125 -0.000459 0.067179 -0.349920
126 -0.000277 0.064748 -0.350393
127 -0.000056 -0.029982 -0.205420
128 0.000088 -0.030654 -0.207631
129 0.000115 -0.030744 -0.210332
130 -0.000019 -0.031034 -0.209868
131 -0.000057 -0.028845 -0.197074
132 -0.000136 -0.028918 -0.196054
133 -0.019907 -0.019391 0.011519
----------------------------------------
Tot 0.119187 0.174547 -0.903014
----------------------------------------
Max 0.756534
Res 0.113859 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.067476 constrained
Stress-tensor-Voigt (kbar): -18.20 -17.23 -8.79 -0.08 -0.48 -0.07
(Free)E + p*V (eV/cell) -117934.2124
Target enthalpy (eV/cell) -117982.9894
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.736 1.847 -0.025 1.648 1.877 1.648 -0.077 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.652 1.913 1.631 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.808 -0.021 1.715 1.804 1.726 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.893 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.657 1.876 1.671 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.047 1.702 1.799 1.728 -0.096 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.751 1.852 -0.029 1.666 1.896 1.631 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.743 1.847 -0.025 1.678 1.880 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.898 1.620 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.786 1.795 -0.013 1.683 1.845 1.715 -0.079 -0.100 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.100 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.747 1.761 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.746 1.760 1.752 -0.099 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.764 1.742 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.777 1.821 -0.025 1.773 1.713 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.744 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.046 1.741 1.818 1.729 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.358 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.162 0.414 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.010 0.234 0.181 0.205
16 11.134 0.325 0.244 1.955 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.302 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.142 0.106 0.398 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.154 0.430 0.213 1.970 1.986 1.971 1.981 1.968 0.009
0.004 0.002 0.006 0.011 0.213 0.167 0.223
37 11.191 0.279 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.180 0.363 0.221 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.356 0.228 1.976 1.977 1.974 1.978 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.176 0.362 0.221 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.372 0.219 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.006
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.233
46 11.180 0.368 0.221 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.203 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.244 1.977 1.978 1.972 1.979 1.974 0.006
0.006 0.008 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.170 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.174 0.279 0.154 0.122 0.061 0.141
0.153 0.128 0.113 0.142 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 50. Mean atomic displacement = 0.0034
* Maximum dynamic memory allocated = 1647 MB
siesta: ==============================
Begin CG move = 136
==============================
outcoor: Atomic coordinates (fractional):
0.48525964 0.42070105 0.37795078 1 1 O
0.48152589 0.91932247 0.37385764 1 2 O
0.98570244 0.15466416 0.38210616 1 3 O
0.99140941 0.64682777 0.37410297 1 4 O
0.65322856 0.16892260 0.37598737 1 5 O
0.64210744 0.67625223 0.38238604 1 6 O
0.82668674 0.42374857 0.38137372 1 7 O
0.82079965 0.91076285 0.37616645 1 8 O
0.14440983 0.43153244 0.37569678 1 9 O
0.15011882 0.91089132 0.37572122 1 10 O
0.31501185 0.17063925 0.37588753 1 11 O
0.30638498 0.66166961 0.37609371 1 12 O
0.65180501 0.33772281 0.36806061 2 13 Zn
0.65050294 0.83626975 0.36586202 2 14 Zn
0.99432382 0.31973533 0.38430673 2 15 Zn
0.98484234 0.82746202 0.36540187 2 16 Zn
0.31808683 0.33840679 0.36725700 2 17 Zn
0.31763997 0.83007151 0.36561096 2 18 Zn
0.48388547 0.08812440 0.36569277 2 19 Zn
0.48522696 0.58752899 0.36793690 2 20 Zn
0.15145085 0.07883602 0.36755695 2 21 Zn
-0.06848980 0.49261946 0.34864257 2 22 Zn
0.81842200 0.07938945 0.36768903 2 23 Zn
0.80719296 0.59716024 0.38981192 2 24 Zn
0.64546713 0.33389423 0.32454407 1 25 O
0.65291716 0.83010218 0.32292123 1 26 O
0.97912647 0.34285314 0.32426876 1 27 O
0.98465646 0.83400720 0.32251352 1 28 O
0.31798432 0.33647869 0.32363149 1 29 O
0.31528421 0.82994885 0.32227274 1 30 O
0.48375023 0.08313728 0.32204367 1 31 O
0.48463506 0.58668384 0.32407090 1 32 O
0.14977579 0.08806412 0.32345968 1 33 O
0.14719778 0.58134318 0.32675496 1 34 O
0.81859768 0.08751055 0.32357976 1 35 O
0.82329057 0.57657193 0.31955353 1 36 O
0.80573386 0.40324714 0.30695314 2 37 Zn
0.81726812 0.92087586 0.30959133 2 38 Zn
0.15134467 0.41252992 0.30934038 2 39 Zn
0.15142613 0.92129708 0.30956504 2 40 Zn
0.48351571 0.42062229 0.30970677 2 41 Zn
0.48434170 0.91344203 0.30960771 2 42 Zn
0.65048068 0.16891960 0.30928273 2 43 Zn
0.65238219 0.66310730 0.30915435 2 44 Zn
0.31771043 0.17040391 0.30922467 2 45 Zn
0.31718763 0.66330591 0.30906964 2 46 Zn
0.98416264 0.17195693 0.30964940 2 47 Zn
0.98529046 0.67166550 0.30758483 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15978161 0.58491866 0.36627893 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 137
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.1537 D
Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9086 -117982.9027 -117982.9874 0.0185 -5.0732
Dipole moment in unit cell = -0.0000 0.0000 -9.9811 D
Electric field for dipole correction = 0.000000 -0.000000 0.002759 Ry/Bohr/e
siesta: 2 -117983.4654 -117982.8326 -117982.9187 0.6165 -4.6011
Dipole moment in unit cell = -0.0000 0.0000 -7.2735 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 3 -117982.9087 -117982.9015 -117982.9758 0.0176 -5.0626
Dipole moment in unit cell = -0.0000 0.0000 -7.2528 D
Electric field for dipole correction = 0.000000 -0.000000 0.002005 Ry/Bohr/e
siesta: 4 -117982.9084 -117982.9018 -117982.9855 0.0175 -5.0648
Dipole moment in unit cell = -0.0000 0.0000 -7.2332 D
Electric field for dipole correction = 0.000000 -0.000000 0.001999 Ry/Bohr/e
siesta: 5 -117982.9079 -117982.9023 -117982.9865 0.0163 -5.0687
Dipole moment in unit cell = -0.0000 0.0000 -7.2311 D
Electric field for dipole correction = 0.000000 -0.000000 0.001999 Ry/Bohr/e
siesta: 6 -117982.9079 -117982.9025 -117982.9870 0.0161 -5.0691
Dipole moment in unit cell = -0.0000 0.0000 -7.2413 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: 7 -117982.9079 -117982.9040 -117982.9885 0.0110 -5.0731
Dipole moment in unit cell = -0.0000 0.0000 -7.2316 D
Electric field for dipole correction = 0.000000 -0.000000 0.001999 Ry/Bohr/e
siesta: 8 -117982.9074 -117982.9053 -117982.9896 0.0073 -5.0757
Dipole moment in unit cell = -0.0000 0.0000 -7.2398 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: 9 -117982.9074 -117982.9054 -117982.9904 0.0066 -5.0750
Dipole moment in unit cell = -0.0000 0.0000 -7.2637 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 10 -117982.9073 -117982.9063 -117982.9912 0.0031 -5.0718
Dipole moment in unit cell = -0.0000 0.0000 -7.2657 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 11 -117982.9073 -117982.9064 -117982.9911 0.0024 -5.0713
Dipole moment in unit cell = -0.0000 0.0000 -7.2646 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 12 -117982.9074 -117982.9067 -117982.9914 0.0016 -5.0712
Dipole moment in unit cell = -0.0000 0.0000 -7.2490 D
Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e
siesta: 13 -117982.9074 -117982.9072 -117982.9918 0.0007 -5.0721
Dipole moment in unit cell = -0.0000 0.0000 -7.2489 D
Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e
siesta: 14 -117982.9075 -117982.9072 -117982.9918 0.0005 -5.0721
Dipole moment in unit cell = -0.0000 0.0000 -7.2485 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9073
siesta: Atomic forces (eV/Ang):
1 -0.000734 -0.006545 -0.003074
2 0.015985 0.008698 -0.005334
3 -0.006417 -0.035623 0.002655
4 -0.012851 0.007235 0.006843
5 -0.008539 0.003391 -0.003963
6 0.052041 -0.020939 0.016346
7 -0.012991 -0.001913 0.017546
8 0.014259 0.006336 -0.001501
9 -0.023120 -0.015686 0.013022
10 -0.024946 0.012352 -0.012527
11 0.011223 0.008322 0.001779
12 -0.032801 -0.029167 -0.011595
13 0.012081 -0.000788 0.005082
14 0.003483 -0.005849 0.001333
15 0.026185 0.050228 -0.002409
16 0.000850 -0.003716 0.008265
17 0.012802 -0.009145 -0.010004
18 0.008131 -0.011240 0.039283
19 0.006361 0.005459 0.000667
20 0.008973 -0.024196 -0.018086
21 0.004027 0.000577 -0.003207
22 -0.018674 0.012292 -0.016873
23 -0.003301 0.001553 0.002902
24 -0.048412 0.052178 0.096989
25 -0.003990 -0.008482 -0.001526
26 0.015015 -0.004982 0.000163
27 0.009459 0.011007 0.011671
28 -0.004834 0.010636 0.013124
29 0.005397 0.012056 0.008209
30 -0.005784 0.009783 0.001926
31 -0.002886 0.001650 -0.004809
32 0.007514 -0.006304 0.007408
33 0.002593 0.000672 -0.000211
34 -0.012344 0.010028 -0.011033
35 0.008376 -0.006483 -0.007589
36 0.015805 0.002182 -0.006576
37 0.011251 0.001992 0.015096
38 -0.002399 0.010444 0.018259
39 -0.007947 -0.001004 -0.000845
40 -0.001667 0.002250 0.012055
41 -0.006241 0.000804 -0.000577
42 0.000306 -0.004434 -0.002496
43 0.005491 0.002817 0.008806
44 -0.000701 0.011780 0.003996
45 0.002863 0.002901 -0.005279
46 0.002551 0.000840 0.000476
47 -0.004449 0.017837 0.006253
48 -0.020357 0.005621 -0.009544
49 -0.029379 -0.088493 -0.760583
50 0.009969 0.030306 0.278692
51 -0.011701 0.116574 0.419631
52 -0.018559 0.028574 0.244040
53 0.037192 0.061941 0.402910
54 0.010396 -0.033687 0.229087
55 0.058936 0.128075 0.565283
56 0.012351 -0.064567 0.514187
57 -0.017999 0.166158 0.633728
58 0.158998 -0.020137 0.079630
59 -0.039187 0.097796 0.495630
60 -0.122028 -0.156894 0.667424
61 -0.021757 0.014582 0.092528
62 -0.091789 0.091527 0.128541
63 -0.017892 0.007675 0.152576
64 0.055305 0.066990 0.020721
65 0.045266 0.020865 0.102997
66 0.052510 0.038934 -0.083487
67 0.052766 -0.119134 -0.084993
68 0.014120 0.050988 0.002540
69 0.038832 -0.119350 -0.146779
70 0.008665 0.093672 -0.062742
71 -0.115292 -0.124272 -0.234165
72 -0.020966 -0.011083 -0.007159
73 0.008127 0.010010 -0.050452
74 0.021123 -0.006420 0.005169
75 0.004012 0.008773 -0.056896
76 -0.004382 0.007808 -0.029316
77 -0.007301 0.007955 -0.056872
78 -0.008732 0.000347 -0.011912
79 -0.007228 0.021279 0.012540
80 -0.006059 -0.017606 0.005231
81 0.000830 0.024418 0.028803
82 -0.001243 -0.017347 0.012495
83 0.004160 0.016984 0.011584
84 0.008031 -0.008521 -0.007488
85 0.000748 0.020624 0.097064
86 0.003331 0.045339 0.072898
87 0.002104 0.029461 0.110854
88 0.004825 0.040472 0.089614
89 -0.005028 0.023430 0.107884
90 -0.010777 0.047084 0.105106
91 0.007784 -0.020136 -0.109394
92 0.002727 -0.010751 -0.101826
93 -0.006512 -0.023832 -0.116862
94 -0.007025 -0.014877 -0.101619
95 -0.001942 -0.019339 -0.107324
96 0.003932 -0.006799 -0.094088
97 -0.000925 0.024773 0.151705
98 -0.001036 0.019144 0.156441
99 -0.000377 0.026915 0.155870
100 -0.000275 0.019749 0.159588
101 0.001884 0.024236 0.152152
102 0.002833 0.017793 0.157482
103 0.003262 -0.016046 0.019063
104 0.003798 -0.018782 0.012592
105 -0.000993 -0.016603 0.013358
106 -0.001630 -0.019122 0.009184
107 -0.002150 -0.015114 0.017179
108 -0.001089 -0.018075 0.015681
109 0.000059 -0.172004 -0.166923
110 -0.000198 -0.168682 -0.170290
111 0.001510 -0.170480 -0.168003
112 0.001289 -0.167625 -0.171261
113 -0.002578 -0.170518 -0.168825
114 -0.001830 -0.167871 -0.172213
115 0.000180 0.067407 -0.204650
116 -0.001439 0.072250 -0.203553
117 -0.002036 0.066642 -0.201750
118 -0.001628 0.070623 -0.202841
119 0.001641 0.064789 -0.203731
120 0.001249 0.071414 -0.202157
121 -0.000147 0.067885 -0.342407
122 -0.000121 0.065955 -0.339259
123 0.000561 0.068991 -0.336341
124 0.000591 0.066734 -0.335742
125 -0.000466 0.067162 -0.349886
126 -0.000273 0.064773 -0.350386
127 -0.000056 -0.029987 -0.205455
128 0.000086 -0.030659 -0.207664
129 0.000115 -0.030748 -0.210367
130 -0.000019 -0.031039 -0.209901
131 -0.000059 -0.028851 -0.197109
132 -0.000136 -0.028923 -0.196089
133 0.033418 0.033844 0.030507
----------------------------------------
Tot 0.083911 0.202771 -0.819476
----------------------------------------
Max 0.760583
Res 0.113689 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.096989 constrained
Stress-tensor-Voigt (kbar): -18.20 -17.24 -8.77 -0.11 -0.49 -0.05
(Free)E + p*V (eV/cell) -117934.2327
Target enthalpy (eV/cell) -117982.9919
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.632 1.894 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.736 1.847 -0.025 1.648 1.878 1.648 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.913 1.633 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.808 -0.021 1.715 1.802 1.726 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.893 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.761 1.846 -0.029 1.656 1.876 1.671 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.048 1.703 1.798 1.728 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.743 1.846 -0.025 1.678 1.880 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.620 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.786 1.795 -0.013 1.682 1.846 1.714 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.747 1.751 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.798 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.808 1.858 -0.041 1.747 1.761 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.746 1.761 1.752 -0.099 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.777 1.821 -0.025 1.773 1.713 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.045 1.741 1.818 1.729 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.358 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.162 0.414 0.226 1.967 1.982 1.967 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.135 0.326 0.243 1.956 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.301 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.222 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.143 0.109 0.397 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.154 0.431 0.212 1.970 1.986 1.971 1.981 1.969 0.009
0.004 0.002 0.006 0.011 0.213 0.167 0.223
37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.179 0.362 0.222 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.175 0.361 0.221 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.179 0.367 0.221 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.974 0.006
0.006 0.008 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.170 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.174 0.279 0.154 0.122 0.061 0.142
0.153 0.129 0.113 0.142 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1650 MB
siesta: ==============================
Begin CG move = 137
==============================
outcoor: Atomic coordinates (fractional):
0.48526463 0.42069986 0.37795063 1 1 O
0.48154249 0.91933234 0.37386212 1 2 O
0.98569919 0.15465370 0.38210587 1 3 O
0.99140157 0.64683283 0.37409644 1 4 O
0.65322235 0.16892483 0.37598709 1 5 O
0.64211485 0.67625244 0.38238870 1 6 O
0.82669309 0.42374569 0.38137061 1 7 O
0.82080419 0.91076492 0.37616651 1 8 O
0.14439668 0.43153752 0.37569530 1 9 O
0.15009588 0.91089722 0.37572647 1 10 O
0.31501189 0.17065145 0.37588859 1 11 O
0.30638238 0.66165731 0.37609952 1 12 O
0.65181216 0.33772559 0.36806198 2 13 Zn
0.65050004 0.83627215 0.36586042 2 14 Zn
0.99433070 0.31974557 0.38430607 2 15 Zn
0.98483574 0.82746090 0.36540048 2 16 Zn
0.31809106 0.33841242 0.36725584 2 17 Zn
0.31763864 0.83007582 0.36561964 2 18 Zn
0.48388416 0.08812596 0.36569227 2 19 Zn
0.48522510 0.58751942 0.36793388 2 20 Zn
0.15144756 0.07882839 0.36755672 2 21 Zn
-0.06848519 0.49261579 0.34863817 2 22 Zn
0.81841540 0.07938666 0.36768928 2 23 Zn
0.80716562 0.59717588 0.38979845 2 24 Zn
0.64545751 0.33390091 0.32454507 1 25 O
0.65292078 0.83010278 0.32291975 1 26 O
0.97912923 0.34285127 0.32426912 1 27 O
0.98465233 0.83398849 0.32251246 1 28 O
0.31799126 0.33647451 0.32363171 1 29 O
0.31528590 0.82995979 0.32228831 1 30 O
0.48375468 0.08314231 0.32204321 1 31 O
0.48463666 0.58668509 0.32407036 1 32 O
0.14977005 0.08805871 0.32345832 1 33 O
0.14720136 0.58133400 0.32675218 1 34 O
0.81859794 0.08750193 0.32357779 1 35 O
0.82328111 0.57657542 0.31955736 1 36 O
0.80574125 0.40324894 0.30695329 2 37 Zn
0.81726960 0.92087669 0.30959168 2 38 Zn
0.15135246 0.41252614 0.30933984 2 39 Zn
0.15142562 0.92128799 0.30956670 2 40 Zn
0.48352055 0.42062363 0.30970544 2 41 Zn
0.48433856 0.91343895 0.30960925 2 42 Zn
0.65048177 0.16892828 0.30928371 2 43 Zn
0.65237530 0.66311027 0.30915280 2 44 Zn
0.31770668 0.17040560 0.30922431 2 45 Zn
0.31718066 0.66332639 0.30907403 2 46 Zn
0.98416126 0.17195506 0.30965014 2 47 Zn
0.98528386 0.67164842 0.30758185 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15978644 0.58493389 0.36627913 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 138
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2577 D
Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9075 -117982.9075 -117982.9921 0.0190 -5.0720
Dipole moment in unit cell = -0.0000 0.0000 -7.0564 D
Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e
siesta: 2 -117982.9130 -117982.9094 -117982.9939 0.0258 -5.0857
Dipole moment in unit cell = -0.0000 0.0000 -7.2490 D
Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e
siesta: 3 -117982.9074 -117982.9075 -117982.9961 0.0177 -5.0726
Dipole moment in unit cell = -0.0000 0.0000 -7.2439 D
Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e
siesta: 4 -117982.9074 -117982.9076 -117982.9923 0.0150 -5.0726
Dipole moment in unit cell = -0.0000 0.0000 -7.2578 D
Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e
siesta: 5 -117982.9074 -117982.9074 -117982.9922 0.0039 -5.0696
Dipole moment in unit cell = -0.0000 0.0000 -7.2502 D
Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e
siesta: 6 -117982.9074 -117982.9074 -117982.9921 0.0008 -5.0705
Dipole moment in unit cell = -0.0000 0.0000 -7.2498 D
Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e
siesta: 7 -117982.9074 -117982.9073 -117982.9921 0.0009 -5.0709
Dipole moment in unit cell = -0.0000 0.0000 -7.2490 D
Electric field for dipole correction = 0.000000 -0.000000 0.002004 Ry/Bohr/e
siesta: 8 -117982.9075 -117982.9074 -117982.9920 0.0003 -5.0712
Dipole moment in unit cell = -0.0000 0.0000 -7.2465 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9075
siesta: Atomic forces (eV/Ang):
1 -0.000923 -0.006925 -0.002330
2 0.015189 0.007903 -0.005610
3 -0.006293 -0.034359 0.003208
4 -0.011874 0.007494 0.008256
5 -0.008273 0.003109 -0.003440
6 0.048510 -0.019528 0.016847
7 -0.012835 -0.000888 0.017606
8 0.014012 0.006154 -0.000107
9 -0.022335 -0.013601 0.012670
10 -0.024484 0.011315 -0.012577
11 0.011078 0.007661 0.002100
12 -0.030294 -0.026870 -0.011587
13 0.012591 -0.001340 0.004514
14 0.003360 -0.006474 0.000533
15 0.024989 0.046508 -0.002805
16 0.001946 -0.003787 0.007743
17 0.011497 -0.009613 -0.009927
18 0.008111 -0.011844 0.037083
19 0.005524 0.005661 0.000307
20 0.009029 -0.020921 -0.018467
21 0.005205 0.002880 -0.003529
22 -0.016291 0.013523 -0.011114
23 -0.003184 0.003106 0.002449
24 -0.040841 0.046866 0.094237
25 -0.004460 -0.008030 -0.001820
26 0.014748 -0.004642 -0.000349
27 0.010094 0.010986 0.011687
28 -0.004995 0.010813 0.012581
29 0.005724 0.012410 0.007755
30 -0.005251 0.009681 0.002518
31 -0.002681 0.001565 -0.005089
32 0.006835 -0.007079 0.006942
33 0.002613 0.000564 -0.000638
34 -0.011713 0.010681 -0.010291
35 0.008010 -0.006352 -0.007998
36 0.015240 0.002986 -0.007330
37 0.010621 0.001127 0.014491
38 -0.001984 0.010141 0.018307
39 -0.008542 -0.000829 -0.000786
40 -0.001436 0.002482 0.011127
41 -0.006647 0.001047 -0.000590
42 -0.000196 -0.004278 -0.003441
43 0.006016 0.003292 0.008768
44 -0.000349 0.011116 0.004490
45 0.002925 0.001973 -0.004917
46 0.003310 0.000069 -0.000540
47 -0.004605 0.018233 0.006187
48 -0.016172 0.010419 -0.009514
49 -0.029733 -0.088663 -0.760902
50 0.009807 0.030193 0.279177
51 -0.011235 0.116904 0.419724
52 -0.019163 0.029040 0.244223
53 0.036974 0.062290 0.403191
54 0.011158 -0.033267 0.229356
55 0.058725 0.127674 0.565511
56 0.012233 -0.064424 0.514304
57 -0.017851 0.165710 0.633936
58 0.159044 -0.019696 0.079143
59 -0.039159 0.097783 0.495964
60 -0.121959 -0.157854 0.667505
61 -0.021694 0.014732 0.092367
62 -0.091940 0.091480 0.128404
63 -0.017924 0.007802 0.152587
64 0.055258 0.067262 0.020606
65 0.045218 0.020929 0.102933
66 0.052643 0.038979 -0.083530
67 0.052737 -0.119348 -0.085307
68 0.014082 0.050857 0.003222
69 0.038930 -0.119563 -0.146750
70 0.008579 0.093720 -0.062826
71 -0.115245 -0.124393 -0.234214
72 -0.020850 -0.011048 -0.007352
73 0.008121 0.010023 -0.050383
74 0.021093 -0.006398 0.005381
75 0.003947 0.008652 -0.056643
76 -0.004499 0.007893 -0.028981
77 -0.007233 0.007857 -0.056609
78 -0.008633 0.000441 -0.011610
79 -0.007252 0.021378 0.012717
80 -0.006076 -0.017656 0.005514
81 0.000791 0.024502 0.028954
82 -0.001066 -0.017482 0.012738
83 0.004210 0.017108 0.011744
84 0.007894 -0.008611 -0.007254
85 0.000741 0.020640 0.097043
86 0.003286 0.045324 0.072765
87 0.002112 0.029489 0.110774
88 0.004830 0.040452 0.089364
89 -0.005025 0.023417 0.107870
90 -0.010734 0.047042 0.104996
91 0.007752 -0.020172 -0.109474
92 0.002730 -0.010703 -0.101989
93 -0.006505 -0.023885 -0.116975
94 -0.007030 -0.014835 -0.101640
95 -0.001923 -0.019383 -0.107388
96 0.003934 -0.006767 -0.094240
97 -0.000941 0.024764 0.151764
98 -0.001039 0.019151 0.156512
99 -0.000377 0.026943 0.155905
100 -0.000253 0.019746 0.159665
101 0.001885 0.024272 0.152181
102 0.002819 0.017803 0.157550
103 0.003258 -0.016026 0.019105
104 0.003804 -0.018812 0.012607
105 -0.000992 -0.016589 0.013406
106 -0.001644 -0.019152 0.009209
107 -0.002161 -0.015113 0.017216
108 -0.001081 -0.018116 0.015709
109 0.000060 -0.172003 -0.166917
110 -0.000200 -0.168674 -0.170315
111 0.001509 -0.170483 -0.168005
112 0.001291 -0.167626 -0.171300
113 -0.002578 -0.170518 -0.168800
114 -0.001831 -0.167864 -0.172249
115 0.000182 0.067395 -0.204657
116 -0.001441 0.072250 -0.203571
117 -0.002035 0.066632 -0.201751
118 -0.001623 0.070624 -0.202855
119 0.001640 0.064783 -0.203736
120 0.001248 0.071415 -0.202194
121 -0.000146 0.067920 -0.342205
122 -0.000117 0.066002 -0.339045
123 0.000569 0.069024 -0.336143
124 0.000585 0.066772 -0.335540
125 -0.000464 0.067210 -0.349687
126 -0.000275 0.064803 -0.350173
127 -0.000055 -0.030023 -0.205698
128 0.000087 -0.030690 -0.207909
129 0.000115 -0.030786 -0.210610
130 -0.000020 -0.031069 -0.210146
131 -0.000059 -0.028888 -0.197352
132 -0.000137 -0.028954 -0.196334
133 0.029111 0.029498 0.028715
----------------------------------------
Tot 0.093308 0.205455 -0.822089
----------------------------------------
Max 0.760902
Res 0.113668 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.094237 constrained
Stress-tensor-Voigt (kbar): -18.20 -17.24 -8.77 -0.11 -0.49 -0.05
(Free)E + p*V (eV/cell) -117934.2273
Target enthalpy (eV/cell) -117982.9920
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.632 1.894 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.736 1.847 -0.025 1.648 1.877 1.648 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.913 1.633 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.769 1.808 -0.021 1.715 1.803 1.726 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.893 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.761 1.846 -0.029 1.656 1.876 1.671 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.785 1.876 -0.048 1.703 1.798 1.728 -0.096 -0.109 -0.100
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.138 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.743 1.846 -0.025 1.678 1.880 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.620 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.786 1.795 -0.013 1.682 1.846 1.714 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.747 1.751 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.798 1.871 -0.047 1.722 1.806 1.729 -0.104 -0.116 -0.097
0.009 0.006 0.007 0.006 0.006
28 6.808 1.858 -0.041 1.747 1.761 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.746 1.761 1.752 -0.099 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.777 1.821 -0.025 1.773 1.713 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.045 1.741 1.818 1.729 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.774 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.358 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.162 0.414 0.226 1.967 1.982 1.967 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.135 0.326 0.243 1.956 1.979 1.966 1.974 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.301 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.222 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.131 0.318 0.246 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.143 0.108 0.397 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.232
23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.154 0.431 0.212 1.970 1.986 1.971 1.981 1.969 0.009
0.004 0.002 0.006 0.011 0.213 0.167 0.223
37 11.190 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.179 0.362 0.222 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.175 0.361 0.221 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.179 0.367 0.221 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.386 0.212 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.170 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.342 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.174 0.279 0.154 0.122 0.061 0.142
0.153 0.129 0.113 0.142 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 51. Mean atomic displacement = 0.0031
* Maximum dynamic memory allocated = 1652 MB
siesta: ==============================
Begin CG move = 138
==============================
outcoor: Atomic coordinates (fractional):
0.48520817 0.42067704 0.37794943 1 1 O
0.48146107 0.91927113 0.37380959 1 2 O
0.98569582 0.15458734 0.38211266 1 3 O
0.99141264 0.64681889 0.37417306 1 4 O
0.65323773 0.16891765 0.37598585 1 5 O
0.64232187 0.67615167 0.38238122 1 6 O
0.82655322 0.42377068 0.38142318 1 7 O
0.82083941 0.91077481 0.37616579 1 8 O
0.14440120 0.43141677 0.37572536 1 9 O
0.15018814 0.91089398 0.37565787 1 10 O
0.31507609 0.17056518 0.37588024 1 11 O
0.30623229 0.66164762 0.37602638 1 12 O
0.65181237 0.33769033 0.36805331 2 13 Zn
0.65054934 0.83621490 0.36587741 2 14 Zn
0.99440605 0.31987561 0.38430960 2 15 Zn
0.98491473 0.82745320 0.36542385 2 16 Zn
0.31811481 0.33830619 0.36725605 2 17 Zn
0.31769956 0.82997191 0.36557434 2 18 Zn
0.48392975 0.08813859 0.36569773 2 19 Zn
0.48529689 0.58751180 0.36794307 2 20 Zn
0.15151162 0.07892105 0.36755496 2 21 Zn
-0.06862746 0.49272167 0.34867022 2 22 Zn
0.81846443 0.07943100 0.36768957 2 23 Zn
0.80720745 0.59725234 0.39004739 2 24 Zn
0.64553000 0.33379195 0.32453269 1 25 O
0.65296965 0.83007319 0.32293451 1 26 O
0.97915981 0.34292591 0.32427914 1 27 O
0.98466552 0.83423482 0.32253818 1 28 O
0.31795351 0.33658002 0.32363855 1 29 O
0.31523796 0.82989654 0.32213179 1 30 O
0.48369345 0.08309868 0.32204190 1 31 O
0.48466015 0.58663654 0.32408405 1 32 O
0.14984411 0.08811694 0.32347146 1 33 O
0.14709632 0.58148202 0.32676857 1 34 O
0.81864198 0.08755806 0.32358850 1 35 O
0.82346692 0.57655481 0.31950943 1 36 O
0.80572744 0.40323623 0.30696886 2 37 Zn
0.81724289 0.92091937 0.30960961 2 38 Zn
0.15122282 0.41256058 0.30934447 2 39 Zn
0.15142241 0.92139358 0.30956274 2 40 Zn
0.48343226 0.42061520 0.30971844 2 41 Zn
0.48436956 0.91344887 0.30958945 2 42 Zn
0.65050574 0.16885600 0.30928407 2 43 Zn
0.65244383 0.66313598 0.30917393 2 44 Zn
0.31776218 0.17039835 0.30922221 2 45 Zn
0.31727135 0.66311688 0.30902840 2 46 Zn
0.98414848 0.17206636 0.30964991 2 47 Zn
0.98525716 0.67187601 0.30760116 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15990671 0.58492691 0.36631096 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 139
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.0837 D
Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9100 -117982.8886 -117982.9732 0.0185 -5.0717
Dipole moment in unit cell = -0.0000 0.0000 -11.3254 D
Electric field for dipole correction = 0.000000 -0.000000 0.003130 Ry/Bohr/e
siesta: 2 -117983.8128 -117982.7730 -117982.8604 0.6492 -4.3637
Dipole moment in unit cell = -0.0000 0.0000 -7.3046 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 3 -117982.9116 -117982.8870 -117982.9518 0.0175 -5.0504
Dipole moment in unit cell = -0.0000 0.0000 -7.2298 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 4 -117982.9097 -117982.8878 -117982.9707 0.0176 -5.0586
Dipole moment in unit cell = -0.0000 0.0000 -7.2295 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 5 -117982.9097 -117982.8879 -117982.9721 0.0175 -5.0588
Dipole moment in unit cell = -0.0000 0.0000 -7.1868 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 6 -117982.9091 -117982.8906 -117982.9748 0.0156 -5.0668
Dipole moment in unit cell = -0.0000 0.0000 -7.2023 D
Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e
siesta: 7 -117982.9095 -117982.8953 -117982.9803 0.0115 -5.0706
Dipole moment in unit cell = -0.0000 0.0000 -7.2008 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 8 -117982.9094 -117982.8979 -117982.9823 0.0093 -5.0725
Dipole moment in unit cell = -0.0000 0.0000 -7.2164 D
Electric field for dipole correction = 0.000000 -0.000000 0.001995 Ry/Bohr/e
siesta: 9 -117982.9089 -117982.9021 -117982.9867 0.0056 -5.0718
Dipole moment in unit cell = -0.0000 0.0000 -7.2359 D
Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e
siesta: 10 -117982.9087 -117982.9036 -117982.9885 0.0042 -5.0689
Dipole moment in unit cell = -0.0000 0.0000 -7.2425 D
Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e
siesta: 11 -117982.9087 -117982.9061 -117982.9909 0.0020 -5.0688
Dipole moment in unit cell = -0.0000 0.0000 -7.2293 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 12 -117982.9088 -117982.9074 -117982.9922 0.0011 -5.0692
Dipole moment in unit cell = -0.0000 0.0000 -7.2287 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 13 -117982.9088 -117982.9078 -117982.9926 0.0010 -5.0690
Dipole moment in unit cell = -0.0000 0.0000 -7.2211 D
Electric field for dipole correction = 0.000000 -0.000000 0.001996 Ry/Bohr/e
siesta: 14 -117982.9089 -117982.9083 -117982.9932 0.0004 -5.0689
Dipole moment in unit cell = -0.0000 0.0000 -7.2215 D
Electric field for dipole correction = 0.000000 -0.000000 0.001996 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9085
siesta: Atomic forces (eV/Ang):
1 0.006290 -0.006753 -0.003452
2 0.026646 0.009542 0.001543
3 0.001213 0.002851 0.007283
4 -0.014451 -0.004884 -0.001320
5 -0.007874 0.000883 -0.001139
6 0.036735 -0.017879 0.018502
7 0.001680 0.014854 0.018680
8 0.011177 0.006972 0.000456
9 -0.001930 0.021516 0.001655
10 -0.013675 0.018664 -0.006399
11 0.012351 0.015742 0.009343
12 0.042140 -0.005859 0.022176
13 0.003887 0.012646 0.008969
14 -0.007756 -0.000778 -0.003579
15 0.001592 -0.029300 -0.001676
16 -0.017193 -0.012501 0.001449
17 0.008555 0.008235 -0.009859
18 -0.007429 0.005973 0.023753
19 0.006688 -0.004975 -0.006196
20 0.003747 -0.019460 -0.017541
21 -0.008644 -0.017846 -0.005169
22 -0.021750 0.030200 -0.004247
23 -0.015853 -0.011264 -0.000145
24 -0.019224 0.016724 0.108265
25 -0.017173 -0.002869 0.002365
26 0.008768 0.000799 -0.000172
27 0.000950 0.008621 0.018409
28 -0.007901 0.000107 0.010724
29 -0.001875 -0.001847 0.004193
30 -0.000831 0.006233 0.048765
31 0.008089 0.005337 -0.004851
32 0.015192 -0.001037 0.006279
33 -0.008442 0.007955 -0.007041
34 -0.009796 -0.002101 -0.008509
35 0.007719 -0.008410 -0.010056
36 0.007004 0.004710 0.007375
37 0.017657 0.004991 -0.001645
38 0.000570 -0.001550 0.005162
39 0.015981 0.003195 -0.004020
40 -0.002008 -0.006951 0.010408
41 0.016488 -0.005685 -0.003883
42 0.001650 -0.010491 0.006674
43 -0.003898 0.003280 0.006345
44 -0.002692 0.000009 -0.004366
45 -0.003650 0.014262 -0.003180
46 -0.015719 0.022724 0.013857
47 -0.000634 -0.001074 0.011936
48 -0.003318 -0.017602 -0.016498
49 -0.029785 -0.091635 -0.754166
50 0.009242 0.031141 0.284477
51 -0.011069 0.116292 0.420572
52 -0.021295 0.031441 0.238029
53 0.036221 0.062164 0.406153
54 0.013758 -0.031818 0.219574
55 0.058853 0.126553 0.564911
56 0.011039 -0.063880 0.517291
57 -0.017664 0.166603 0.635062
58 0.160105 -0.017099 0.083082
59 -0.039045 0.098268 0.495308
60 -0.120754 -0.161894 0.654928
61 -0.022028 0.013908 0.092910
62 -0.090928 0.091047 0.132568
63 -0.017345 0.007381 0.152535
64 0.057366 0.066632 0.020543
65 0.045129 0.019530 0.103295
66 0.049874 0.039522 -0.082251
67 0.052940 -0.118481 -0.084202
68 0.013059 0.051832 0.007024
69 0.037297 -0.117605 -0.146472
70 0.009092 0.093127 -0.062118
71 -0.114114 -0.123110 -0.231784
72 -0.020410 -0.011912 -0.006596
73 0.008264 0.010113 -0.050790
74 0.021101 -0.006395 0.004006
75 0.003868 0.008818 -0.057366
76 -0.004529 0.007853 -0.030001
77 -0.007241 0.008260 -0.057266
78 -0.008490 0.000334 -0.012507
79 -0.007343 0.021181 0.012127
80 -0.005980 -0.017807 0.005119
81 0.001071 0.024155 0.028108
82 -0.001244 -0.017095 0.011337
83 0.003959 0.016832 0.010705
84 0.007925 -0.008381 -0.008232
85 0.000699 0.020747 0.097194
86 0.003130 0.045360 0.073575
87 0.002149 0.029507 0.111004
88 0.004835 0.040268 0.089696
89 -0.005035 0.023605 0.108198
90 -0.010587 0.046974 0.105656
91 0.007689 -0.020132 -0.109094
92 0.002442 -0.010862 -0.101483
93 -0.006566 -0.023689 -0.116292
94 -0.006922 -0.015055 -0.101273
95 -0.001790 -0.019332 -0.106955
96 0.004116 -0.006805 -0.093841
97 -0.000930 0.024744 0.151600
98 -0.001033 0.019172 0.156353
99 -0.000367 0.026889 0.155758
100 -0.000221 0.019749 0.159381
101 0.001882 0.024185 0.152023
102 0.002796 0.017804 0.157288
103 0.003276 -0.016058 0.018857
104 0.003792 -0.018733 0.012448
105 -0.001021 -0.016582 0.013212
106 -0.001671 -0.019098 0.009113
107 -0.002134 -0.015090 0.017052
108 -0.001055 -0.018046 0.015618
109 0.000073 -0.172017 -0.166870
110 -0.000158 -0.168711 -0.170218
111 0.001503 -0.170497 -0.167962
112 0.001251 -0.167650 -0.171194
113 -0.002580 -0.170563 -0.168772
114 -0.001830 -0.167899 -0.172100
115 0.000162 0.067454 -0.204595
116 -0.001465 0.072236 -0.203481
117 -0.002015 0.066689 -0.201683
118 -0.001593 0.070605 -0.202786
119 0.001648 0.064828 -0.203691
120 0.001248 0.071417 -0.202156
121 -0.000154 0.067862 -0.342520
122 -0.000125 0.065955 -0.339368
123 0.000569 0.068968 -0.336458
124 0.000592 0.066729 -0.335870
125 -0.000467 0.067151 -0.350002
126 -0.000279 0.064756 -0.350509
127 -0.000057 -0.029970 -0.205321
128 0.000085 -0.030640 -0.207527
129 0.000116 -0.030733 -0.210234
130 -0.000019 -0.031021 -0.209764
131 -0.000059 -0.028833 -0.196974
132 -0.000137 -0.028904 -0.195951
133 -0.052869 -0.015332 0.001354
----------------------------------------
Tot 0.050868 0.123187 -0.774033
----------------------------------------
Max 0.754166
Res 0.113400 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.108265 constrained
Stress-tensor-Voigt (kbar): -18.22 -17.21 -8.74 -0.16 -0.49 -0.07
(Free)E + p*V (eV/cell) -117934.2816
Target enthalpy (eV/cell) -117982.9933
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.736 1.847 -0.025 1.648 1.878 1.648 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.652 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.768 1.808 -0.021 1.715 1.801 1.726 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.656 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.657 1.875 1.672 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.784 1.876 -0.047 1.703 1.797 1.728 -0.096 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.679 1.880 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.026 1.656 1.900 1.620 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.788 1.795 -0.013 1.683 1.847 1.716 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.799 1.871 -0.047 1.723 1.806 1.729 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.808 1.858 -0.041 1.747 1.760 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.745 1.762 1.751 -0.099 -0.109 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.750 1.749 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.764 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.713 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.045 1.741 1.818 1.729 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.762 1.753 1.760 -0.103 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.320 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.163 0.414 0.226 1.967 1.982 1.967 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.135 0.326 0.243 1.955 1.979 1.966 1.975 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.116 0.302 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.231 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.131 0.318 0.245 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.145 0.113 0.394 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.231
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.153 0.432 0.211 1.971 1.986 1.971 1.981 1.969 0.009
0.004 0.002 0.006 0.011 0.212 0.166 0.223
37 11.189 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.366 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.179 0.361 0.222 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.175 0.361 0.221 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.179 0.366 0.222 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.169 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.137 0.476 0.034 0.174 0.280 0.154 0.122 0.061 0.141
0.153 0.129 0.113 0.142 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1653 MB
siesta: ==============================
Begin CG move = 139
==============================
outcoor: Atomic coordinates (fractional):
0.48511784 0.42064053 0.37794751 1 1 O
0.48133082 0.91917320 0.37372554 1 2 O
0.98569042 0.15448117 0.38212353 1 3 O
0.99143034 0.64679658 0.37429565 1 4 O
0.65326233 0.16890616 0.37598387 1 5 O
0.64265309 0.67599045 0.38236925 1 6 O
0.82632942 0.42381065 0.38150729 1 7 O
0.82089576 0.91079063 0.37616465 1 8 O
0.14440845 0.43122355 0.37577345 1 9 O
0.15033575 0.91088881 0.37554810 1 10 O
0.31517882 0.17042713 0.37586687 1 11 O
0.30599215 0.66163213 0.37590936 1 12 O
0.65181271 0.33763391 0.36803945 2 13 Zn
0.65062820 0.83612329 0.36590460 2 14 Zn
0.99452662 0.32008367 0.38431526 2 15 Zn
0.98504113 0.82744088 0.36546124 2 16 Zn
0.31815280 0.33813622 0.36725637 2 17 Zn
0.31779704 0.82980566 0.36550186 2 18 Zn
0.48400268 0.08815879 0.36570646 2 19 Zn
0.48541177 0.58749960 0.36795777 2 20 Zn
0.15161411 0.07906929 0.36755216 2 21 Zn
-0.06885509 0.49289109 0.34872151 2 22 Zn
0.81854286 0.07950195 0.36769005 2 23 Zn
0.80727438 0.59737468 0.39044570 2 24 Zn
0.64564598 0.33361762 0.32451287 1 25 O
0.65304783 0.83002584 0.32295812 1 26 O
0.97920874 0.34304533 0.32429516 1 27 O
0.98468663 0.83462896 0.32257934 1 28 O
0.31789310 0.33674883 0.32364949 1 29 O
0.31516126 0.82979533 0.32188135 1 30 O
0.48359548 0.08302887 0.32203981 1 31 O
0.48469773 0.58655886 0.32410595 1 32 O
0.14996261 0.08821009 0.32349248 1 33 O
0.14692825 0.58171886 0.32679478 1 34 O
0.81871244 0.08764786 0.32360564 1 35 O
0.82376423 0.57652184 0.31943274 1 36 O
0.80570534 0.40321590 0.30699378 2 37 Zn
0.81720016 0.92098764 0.30963830 2 38 Zn
0.15101539 0.41261569 0.30935188 2 39 Zn
0.15141727 0.92156251 0.30955639 2 40 Zn
0.48329100 0.42060171 0.30973923 2 41 Zn
0.48441917 0.91346475 0.30955776 2 42 Zn
0.65054409 0.16874036 0.30928466 2 43 Zn
0.65255346 0.66317712 0.30920774 2 44 Zn
0.31785099 0.17038675 0.30921886 2 45 Zn
0.31741644 0.66278167 0.30895539 2 46 Zn
0.98412804 0.17224444 0.30964955 2 47 Zn
0.98521443 0.67224015 0.30763204 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.16009913 0.58491575 0.36636188 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 140
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -6.9526 D
Electric field for dipole correction = 0.000000 -0.000000 0.001922 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9114 -117982.8740 -117982.9588 0.0213 -5.0677
Dipole moment in unit cell = -0.0000 0.0000 -14.3883 D
Electric field for dipole correction = 0.000000 -0.000000 0.003977 Ry/Bohr/e
siesta: 2 -117985.3430 -117982.5551 -117982.6443 1.2011 -3.7968
Dipole moment in unit cell = -0.0000 0.0000 -7.2428 D
Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e
siesta: 3 -117982.9099 -117982.8710 -117982.9370 0.0164 -5.0409
Dipole moment in unit cell = -0.0000 0.0000 -7.1810 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 4 -117982.9083 -117982.8720 -117982.9553 0.0164 -5.0479
Dipole moment in unit cell = -0.0000 0.0000 -7.1739 D
Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e
siesta: 5 -117982.9082 -117982.8724 -117982.9568 0.0163 -5.0491
Dipole moment in unit cell = -0.0000 0.0000 -7.1297 D
Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e
siesta: 6 -117982.9074 -117982.8760 -117982.9605 0.0147 -5.0588
Dipole moment in unit cell = -0.0000 0.0000 -7.1318 D
Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e
siesta: 7 -117982.9077 -117982.8829 -117982.9681 0.0111 -5.0665
Dipole moment in unit cell = -0.0000 0.0000 -7.1437 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 8 -117982.9077 -117982.8858 -117982.9706 0.0097 -5.0672
Dipole moment in unit cell = -0.0000 0.0000 -7.1700 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: 9 -117982.9069 -117982.8933 -117982.9779 0.0060 -5.0664
Dipole moment in unit cell = -0.0000 0.0000 -7.1884 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 10 -117982.9068 -117982.8949 -117982.9800 0.0052 -5.0639
Dipole moment in unit cell = -0.0000 0.0000 -7.2081 D
Electric field for dipole correction = 0.000000 -0.000000 0.001992 Ry/Bohr/e
siesta: 11 -117982.9065 -117982.9013 -117982.9863 0.0021 -5.0626
Dipole moment in unit cell = -0.0000 0.0000 -7.2076 D
Electric field for dipole correction = 0.000000 -0.000000 0.001992 Ry/Bohr/e
siesta: 12 -117982.9066 -117982.9018 -117982.9868 0.0018 -5.0625
Dipole moment in unit cell = -0.0000 0.0000 -7.1805 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 13 -117982.9068 -117982.9049 -117982.9898 0.0014 -5.0639
Dipole moment in unit cell = -0.0000 0.0000 -7.1738 D
Electric field for dipole correction = 0.000000 -0.000000 0.001983 Ry/Bohr/e
siesta: 14 -117982.9068 -117982.9055 -117982.9906 0.0007 -5.0637
Dipole moment in unit cell = -0.0000 0.0000 -7.1705 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: 15 -117982.9068 -117982.9057 -117982.9908 0.0006 -5.0637
Dipole moment in unit cell = -0.0000 0.0000 -7.1708 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: 16 -117982.9069 -117982.9062 -117982.9913 0.0005 -5.0624
Dipole moment in unit cell = -0.0000 0.0000 -7.1675 D
Electric field for dipole correction = 0.000000 -0.000000 0.001981 Ry/Bohr/e
siesta: 17 -117982.9069 -117982.9063 -117982.9913 0.0004 -5.0627
Dipole moment in unit cell = -0.0000 0.0000 -7.1690 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9064
siesta: Atomic forces (eV/Ang):
1 0.017191 -0.007257 -0.004694
2 0.046232 0.012116 0.013448
3 0.013160 0.061191 0.014503
4 -0.013538 -0.028107 -0.017643
5 -0.007625 -0.002896 0.003031
6 0.022628 -0.016027 0.026450
7 0.023756 0.041685 0.021129
8 0.007790 0.008703 0.003892
9 0.030033 0.078886 -0.013865
10 0.002371 0.029367 0.002299
11 0.015731 0.031412 0.022590
12 0.160160 0.028361 0.077444
13 -0.003408 0.030272 0.013931
14 -0.011029 0.010173 -0.011722
15 -0.043888 -0.121648 0.000860
16 -0.042181 -0.023090 -0.008014
17 -0.000651 0.046316 -0.010385
18 -0.029495 0.032446 0.000568
19 0.007876 -0.023722 -0.014856
20 -0.010719 -0.022824 -0.019621
21 -0.030756 -0.062817 -0.007856
22 -0.027411 0.066517 0.014429
23 -0.025581 -0.028601 -0.001536
24 0.013824 -0.041205 -0.014506
25 -0.040197 0.005857 0.010875
26 0.000052 0.010663 -0.000939
27 -0.013727 0.003765 0.029661
28 -0.013050 -0.018034 0.007868
29 -0.013102 -0.025501 -0.002218
30 0.010021 -0.001629 0.134641
31 0.027054 0.011643 -0.005266
32 0.028783 0.007648 0.003868
33 -0.026177 0.019900 -0.019996
34 -0.007410 -0.020623 -0.004157
35 0.007481 -0.011903 -0.015690
36 -0.006898 0.010048 0.030523
37 0.031156 0.014777 -0.037042
38 0.001624 -0.003843 -0.009556
39 0.045478 0.013793 -0.004077
40 -0.001746 -0.029255 0.004976
41 0.056140 -0.008512 -0.016436
42 0.005148 -0.017132 0.025900
43 -0.013650 -0.001326 0.003125
44 -0.006516 -0.016874 -0.018677
45 -0.018092 0.037657 0.000526
46 -0.041908 0.073727 0.042495
47 0.013105 -0.034336 0.016977
48 0.010108 -0.058824 -0.035765
49 -0.030469 -0.096990 -0.743821
50 0.008079 0.032536 0.294726
51 -0.009981 0.115772 0.422836
52 -0.026279 0.036580 0.227483
53 0.034541 0.062422 0.412443
54 0.019778 -0.028507 0.203281
55 0.058662 0.123745 0.564727
56 0.008865 -0.062673 0.523216
57 -0.017123 0.167355 0.637689
58 0.162026 -0.011459 0.090421
59 -0.038782 0.099117 0.495400
60 -0.118839 -0.170794 0.632929
61 -0.022429 0.012847 0.092945
62 -0.089329 0.090295 0.139048
63 -0.016646 0.006771 0.151967
64 0.061009 0.066041 0.019783
65 0.045077 0.017200 0.103276
66 0.045175 0.040533 -0.080617
67 0.053245 -0.117378 -0.083230
68 0.011330 0.053280 0.014637
69 0.034686 -0.114518 -0.146390
70 0.010013 0.091864 -0.061700
71 -0.112167 -0.120945 -0.228297
72 -0.019757 -0.013455 -0.006137
73 0.008484 0.010310 -0.050865
74 0.021066 -0.006323 0.002417
75 0.003637 0.008904 -0.057704
76 -0.004827 0.007983 -0.030762
77 -0.007147 0.008734 -0.057504
78 -0.008047 0.000312 -0.013121
79 -0.007488 0.020988 0.011846
80 -0.005836 -0.018138 0.005449
81 0.001491 0.023737 0.027383
82 -0.001280 -0.016612 0.009894
83 0.003615 0.016453 0.009752
84 0.007818 -0.008119 -0.009102
85 0.000647 0.020991 0.097142
86 0.002789 0.045358 0.074409
87 0.002213 0.029624 0.110971
88 0.004849 0.039888 0.089538
89 -0.005047 0.023909 0.108428
90 -0.010275 0.046743 0.106316
91 0.007545 -0.020092 -0.108828
92 0.001954 -0.011025 -0.101197
93 -0.006651 -0.023421 -0.115568
94 -0.006750 -0.015376 -0.101002
95 -0.001552 -0.019301 -0.106582
96 0.004430 -0.006828 -0.093691
97 -0.000939 0.024692 0.151578
98 -0.001051 0.019259 0.156333
99 -0.000349 0.026820 0.155719
100 -0.000146 0.019760 0.159171
101 0.001880 0.024115 0.151965
102 0.002730 0.017857 0.157082
103 0.003284 -0.016086 0.018660
104 0.003763 -0.018645 0.012311
105 -0.001111 -0.016582 0.013087
106 -0.001727 -0.019083 0.009145
107 -0.002092 -0.015088 0.016945
108 -0.000970 -0.018024 0.015624
109 0.000095 -0.172031 -0.166885
110 -0.000093 -0.168756 -0.170204
111 0.001493 -0.170516 -0.168007
112 0.001194 -0.167679 -0.171197
113 -0.002577 -0.170622 -0.168805
114 -0.001824 -0.167943 -0.172029
115 0.000137 0.067534 -0.204584
116 -0.001503 0.072207 -0.203454
117 -0.001981 0.066767 -0.201648
118 -0.001546 0.070573 -0.202777
119 0.001651 0.064896 -0.203702
120 0.001242 0.071415 -0.202243
121 -0.000161 0.067847 -0.342558
122 -0.000146 0.065969 -0.339410
123 0.000567 0.068949 -0.336497
124 0.000575 0.066728 -0.335927
125 -0.000461 0.067132 -0.350026
126 -0.000253 0.064766 -0.350548
127 -0.000057 -0.029971 -0.205290
128 0.000084 -0.030634 -0.207495
129 0.000116 -0.030736 -0.210204
130 -0.000019 -0.031019 -0.209732
131 -0.000061 -0.028834 -0.196942
132 -0.000136 -0.028898 -0.195917
133 -0.183759 -0.087764 -0.041908
----------------------------------------
Tot 0.020316 0.057651 -0.824635
----------------------------------------
Max 0.743821
Res 0.114796 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.183759 constrained
Stress-tensor-Voigt (kbar): -18.25 -17.15 -8.68 -0.23 -0.48 -0.11
(Free)E + p*V (eV/cell) -117934.3683
Target enthalpy (eV/cell) -117982.9915
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.634 1.893 1.671 -0.077 -0.140 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.026 1.649 1.879 1.647 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.652 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.767 1.808 -0.020 1.714 1.799 1.726 -0.095 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.737 1.851 -0.027 1.656 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.845 -0.029 1.659 1.873 1.674 -0.082 -0.126 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.783 1.876 -0.047 1.703 1.795 1.727 -0.096 -0.108 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.716 1.834 1.687 -0.087 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.679 1.880 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.738 1.849 -0.027 1.657 1.901 1.620 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.792 1.795 -0.014 1.685 1.847 1.719 -0.080 -0.101 -0.087
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.743 1.751 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.799 1.871 -0.047 1.723 1.806 1.729 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.747 1.760 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.750 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.800 1.857 -0.040 1.745 1.763 1.750 -0.099 -0.109 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.041 1.750 1.749 1.749 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.754 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.775 1.821 -0.025 1.772 1.712 1.760 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.046 1.740 1.818 1.730 -0.106 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.760 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.769 1.758 1.769 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.762 1.754 1.760 -0.103 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.152 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.321 0.247 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.164 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.003 0.003 0.010 0.234 0.181 0.206
16 11.135 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.116 0.303 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.231 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.230
20 11.131 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.331 0.242 1.947 1.975 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.147 0.120 0.390 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.231
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.152 0.433 0.210 1.971 1.986 1.971 1.981 1.969 0.009
0.003 0.002 0.006 0.011 0.212 0.165 0.223
37 11.189 0.277 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.242
38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.976 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.178 0.360 0.223 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.174 0.360 0.222 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.186 0.375 0.213 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.178 0.365 0.222 1.978 1.978 1.972 1.976 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.169 0.340 0.231 1.976 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.135 0.475 0.034 0.173 0.280 0.155 0.122 0.061 0.140
0.152 0.129 0.113 0.142 0.159
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1655 MB
siesta: ==============================
Begin CG move = 140
==============================
outcoor: Atomic coordinates (fractional):
0.48519804 0.42067295 0.37794922 1 1 O
0.48144646 0.91926015 0.37380016 1 2 O
0.98569521 0.15457543 0.38211388 1 3 O
0.99141462 0.64681638 0.37418681 1 4 O
0.65324049 0.16891636 0.37598563 1 5 O
0.64235902 0.67613359 0.38237988 1 6 O
0.82652812 0.42377516 0.38143261 1 7 O
0.82084573 0.91077658 0.37616567 1 8 O
0.14440202 0.43139509 0.37573075 1 9 O
0.15020469 0.91089340 0.37564556 1 10 O
0.31508761 0.17054969 0.37587874 1 11 O
0.30620536 0.66164588 0.37601326 1 12 O
0.65181241 0.33768400 0.36805176 2 13 Zn
0.65055818 0.83620462 0.36588046 2 14 Zn
0.99441957 0.31989895 0.38431024 2 15 Zn
0.98492891 0.82745182 0.36542804 2 16 Zn
0.31811907 0.33828713 0.36725608 2 17 Zn
0.31771049 0.82995326 0.36556621 2 18 Zn
0.48393793 0.08814085 0.36569871 2 19 Zn
0.48530978 0.58751043 0.36794472 2 20 Zn
0.15152311 0.07893767 0.36755465 2 21 Zn
-0.06865299 0.49274068 0.34867597 2 22 Zn
0.81847322 0.07943896 0.36768963 2 23 Zn
0.80721496 0.59726606 0.39009207 2 24 Zn
0.64554301 0.33377240 0.32453046 1 25 O
0.65297842 0.83006788 0.32293716 1 26 O
0.97916530 0.34293930 0.32428094 1 27 O
0.98466789 0.83427903 0.32254280 1 28 O
0.31794673 0.33659895 0.32363978 1 29 O
0.31522936 0.82988519 0.32210370 1 30 O
0.48368246 0.08309085 0.32204167 1 31 O
0.48466437 0.58662782 0.32408651 1 32 O
0.14985740 0.08812739 0.32347382 1 33 O
0.14707747 0.58150859 0.32677151 1 34 O
0.81864988 0.08756813 0.32359043 1 35 O
0.82350027 0.57655111 0.31950083 1 36 O
0.80572496 0.40323395 0.30697165 2 37 Zn
0.81723810 0.92092703 0.30961283 2 38 Zn
0.15119955 0.41256676 0.30934530 2 39 Zn
0.15142183 0.92141252 0.30956203 2 40 Zn
0.48341642 0.42061368 0.30972077 2 41 Zn
0.48437513 0.91345065 0.30958589 2 42 Zn
0.65051004 0.16884303 0.30928414 2 43 Zn
0.65245612 0.66314060 0.30917772 2 44 Zn
0.31777214 0.17039705 0.30922184 2 45 Zn
0.31728762 0.66307929 0.30902021 2 46 Zn
0.98414619 0.17208633 0.30964987 2 47 Zn
0.98525236 0.67191685 0.30760462 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15992829 0.58492566 0.36631667 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 141
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.3966 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9146 -117982.9366 -117983.0217 0.0176 -5.0608
Dipole moment in unit cell = -0.0000 0.0000 -2.9483 D
Electric field for dipole correction = 0.000000 -0.000000 0.000815 Ry/Bohr/e
siesta: 2 -117985.9825 -117982.8504 -117982.9319 0.1503 -4.7449
Dipole moment in unit cell = -0.0000 0.0000 -7.2612 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 3 -117982.9097 -117982.9367 -117982.9658 0.0062 -5.0732
Dipole moment in unit cell = -0.0000 0.0000 -7.2458 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: 4 -117982.9094 -117982.9364 -117983.0206 0.0062 -5.0741
Dipole moment in unit cell = -0.0000 0.0000 -7.2607 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 5 -117982.9092 -117982.9349 -117983.0195 0.0056 -5.0711
Dipole moment in unit cell = -0.0000 0.0000 -7.2272 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 6 -117982.9086 -117982.9334 -117983.0179 0.0050 -5.0721
Dipole moment in unit cell = -0.0000 0.0000 -7.2354 D
Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e
siesta: 7 -117982.9085 -117982.9273 -117983.0127 0.0037 -5.0657
Dipole moment in unit cell = -0.0000 0.0000 -7.2272 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 8 -117982.9087 -117982.9266 -117983.0116 0.0035 -5.0667
Dipole moment in unit cell = -0.0000 0.0000 -7.2033 D
Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e
siesta: 9 -117982.9092 -117982.9172 -117983.0022 0.0029 -5.0652
Dipole moment in unit cell = -0.0000 0.0000 -7.1822 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 10 -117982.9093 -117982.9141 -117982.9989 0.0020 -5.0676
Dipole moment in unit cell = -0.0000 0.0000 -7.1858 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 11 -117982.9092 -117982.9130 -117982.9979 0.0016 -5.0673
Dipole moment in unit cell = -0.0000 0.0000 -7.1997 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 12 -117982.9092 -117982.9113 -117982.9961 0.0014 -5.0666
Dipole moment in unit cell = -0.0000 0.0000 -7.2161 D
Electric field for dipole correction = 0.000000 -0.000000 0.001995 Ry/Bohr/e
siesta: 13 -117982.9091 -117982.9103 -117982.9950 0.0018 -5.0654
Dipole moment in unit cell = -0.0000 0.0000 -7.2149 D
Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e
siesta: 14 -117982.9090 -117982.9096 -117982.9943 0.0006 -5.0662
Dipole moment in unit cell = -0.0000 0.0000 -7.2109 D
Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e
siesta: 15 -117982.9090 -117982.9095 -117982.9942 0.0006 -5.0673
Dipole moment in unit cell = -0.0000 0.0000 -7.2140 D
Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e
siesta: 16 -117982.9090 -117982.9092 -117982.9940 0.0005 -5.0674
Dipole moment in unit cell = -0.0000 0.0000 -7.2157 D
Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9090
siesta: Atomic forces (eV/Ang):
1 0.007920 -0.006872 -0.003511
2 0.030103 0.009653 0.002997
3 0.003064 0.010420 0.007786
4 -0.014014 -0.007423 -0.002970
5 -0.007822 0.000126 -0.001069
6 0.033394 -0.016822 0.021594
7 0.004908 0.017577 0.018895
8 0.010803 0.007498 0.001709
9 0.002794 0.028774 -0.001015
10 -0.011872 0.020541 -0.004884
11 0.012986 0.018007 0.010844
12 0.055779 -0.002712 0.029246
13 0.003013 0.014990 0.009879
14 -0.008114 0.001459 -0.005755
15 -0.003536 -0.040940 -0.001168
16 -0.019801 -0.013682 -0.000285
17 0.007893 0.013097 -0.009498
18 -0.011330 0.009841 0.019249
19 0.006578 -0.007181 -0.007439
20 0.002025 -0.019567 -0.019362
21 -0.011416 -0.022115 -0.005544
22 -0.023767 0.035879 -0.001687
23 -0.017038 -0.013093 -0.000032
24 -0.014518 0.012556 0.100824
25 -0.020573 -0.001384 0.003655
26 0.007217 0.002387 -0.001143
27 -0.001211 0.008021 0.020247
28 -0.008520 -0.003070 0.009503
29 -0.003387 -0.005215 0.002841
30 0.000835 0.005296 0.061375
31 0.010815 0.006054 -0.004903
32 0.016787 0.000046 0.005351
33 -0.010900 0.009413 -0.009468
34 -0.008962 -0.004260 -0.008637
35 0.007477 -0.009025 -0.011032
36 0.004323 0.005631 0.010530
37 0.020129 0.005857 -0.005642
38 0.001095 -0.001112 0.003799
39 0.019052 0.005270 -0.003868
40 -0.002626 -0.008130 0.009474
41 0.021271 -0.006183 -0.005067
42 0.002277 -0.011135 0.008996
43 -0.005258 0.004338 0.006431
44 -0.002714 -0.002317 -0.005482
45 -0.005663 0.016841 -0.002937
46 -0.018288 0.026428 0.016656
47 0.000701 -0.003911 0.013061
48 -0.004389 -0.025753 -0.019461
49 -0.029898 -0.092615 -0.752915
50 0.009124 0.031037 0.286605
51 -0.010927 0.116658 0.421232
52 -0.022140 0.032257 0.237092
53 0.035916 0.062569 0.407414
54 0.014671 -0.031267 0.217563
55 0.058750 0.125920 0.565139
56 0.010463 -0.063595 0.518515
57 -0.017481 0.166601 0.635816
58 0.160825 -0.015640 0.084528
59 -0.039035 0.098031 0.495686
60 -0.120593 -0.163548 0.651853
61 -0.022050 0.013796 0.092622
62 -0.090807 0.090968 0.133351
63 -0.017232 0.007422 0.152315
64 0.057872 0.066692 0.020187
65 0.045055 0.019308 0.102990
66 0.049299 0.039585 -0.082315
67 0.052988 -0.118472 -0.084324
68 0.012898 0.051916 0.008650
69 0.037034 -0.117339 -0.146683
70 0.009072 0.092902 -0.062485
71 -0.113872 -0.122850 -0.231414
72 -0.020254 -0.012070 -0.006858
73 0.008314 0.010235 -0.050812
74 0.021144 -0.006427 0.003952
75 0.003693 0.008772 -0.057295
76 -0.004581 0.007959 -0.029956
77 -0.007075 0.008254 -0.057174
78 -0.008487 0.000469 -0.012367
79 -0.007369 0.021205 0.012104
80 -0.006013 -0.017857 0.005524
81 0.001105 0.024247 0.028099
82 -0.001062 -0.017183 0.011268
83 0.003961 0.016849 0.010677
84 0.007787 -0.008510 -0.008288
85 0.000688 0.020796 0.097210
86 0.003027 0.045347 0.073581
87 0.002163 0.029558 0.110973
88 0.004846 0.040190 0.089491
89 -0.005036 0.023630 0.108255
90 -0.010493 0.046902 0.105709
91 0.007663 -0.020157 -0.109088
92 0.002376 -0.010839 -0.101559
93 -0.006580 -0.023676 -0.116244
94 -0.006900 -0.015061 -0.101214
95 -0.001758 -0.019367 -0.106906
96 0.004166 -0.006791 -0.093906
97 -0.000939 0.024727 0.151604
98 -0.001050 0.019182 0.156329
99 -0.000368 0.026883 0.155725
100 -0.000185 0.019711 0.159366
101 0.001879 0.024195 0.151997
102 0.002773 0.017789 0.157252
103 0.003284 -0.016040 0.018827
104 0.003786 -0.018711 0.012403
105 -0.001016 -0.016561 0.013186
106 -0.001678 -0.019086 0.009087
107 -0.002148 -0.015080 0.017015
108 -0.001028 -0.018054 0.015589
109 0.000077 -0.172009 -0.166796
110 -0.000147 -0.168701 -0.170159
111 0.001500 -0.170492 -0.167899
112 0.001242 -0.167644 -0.171149
113 -0.002576 -0.170563 -0.168694
114 -0.001827 -0.167895 -0.172045
115 0.000161 0.067455 -0.204559
116 -0.001473 0.072227 -0.203438
117 -0.002004 0.066692 -0.201642
118 -0.001587 0.070598 -0.202740
119 0.001643 0.064833 -0.203656
120 0.001243 0.071414 -0.202125
121 -0.000160 0.067859 -0.342524
122 -0.000127 0.065952 -0.339368
123 0.000566 0.068967 -0.336465
124 0.000586 0.066726 -0.335873
125 -0.000461 0.067142 -0.349997
126 -0.000271 0.064753 -0.350497
127 -0.000056 -0.029972 -0.205314
128 0.000085 -0.030638 -0.207525
129 0.000115 -0.030737 -0.210227
130 -0.000019 -0.031020 -0.209762
131 -0.000060 -0.028836 -0.196968
132 -0.000136 -0.028901 -0.195948
133 -0.068723 -0.024090 -0.004153
----------------------------------------
Tot 0.043680 0.122989 -0.771461
----------------------------------------
Max 0.752915
Res 0.113479 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.100824 constrained
Stress-tensor-Voigt (kbar): -18.22 -17.20 -8.73 -0.17 -0.49 -0.08
(Free)E + p*V (eV/cell) -117934.3039
Target enthalpy (eV/cell) -117982.9938
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.079
0.006 0.006 0.004 0.006 0.006
2 6.736 1.847 -0.025 1.648 1.878 1.648 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.768 1.808 -0.021 1.715 1.801 1.726 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.656 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.846 -0.029 1.657 1.874 1.672 -0.082 -0.126 -0.077
0.007 0.005 0.004 0.005 0.006
7 6.784 1.876 -0.047 1.703 1.797 1.728 -0.096 -0.109 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.679 1.880 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.027 1.656 1.900 1.620 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.789 1.795 -0.013 1.684 1.847 1.717 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.759 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.006
27 6.799 1.871 -0.047 1.723 1.806 1.729 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.808 1.858 -0.041 1.747 1.760 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.745 1.762 1.751 -0.099 -0.109 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.750 1.749 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.772 1.713 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.813 1.859 -0.046 1.741 1.818 1.729 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.821 1.855 -0.042 1.767 1.752 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.810 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.762 1.753 1.760 -0.103 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.151 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.321 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.163 0.415 0.226 1.967 1.982 1.967 1.989 1.964 0.011
0.006 0.004 0.003 0.010 0.234 0.181 0.205
16 11.135 0.326 0.243 1.955 1.979 1.966 1.975 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.115 0.302 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.231 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.131 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.331 0.242 1.947 1.975 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.145 0.114 0.394 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.231
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.153 0.432 0.211 1.971 1.986 1.971 1.981 1.969 0.009
0.003 0.002 0.006 0.011 0.212 0.166 0.223
37 11.189 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.178 0.361 0.222 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.175 0.361 0.221 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.178 0.366 0.222 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.169 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.137 0.476 0.034 0.174 0.280 0.154 0.122 0.061 0.141
0.153 0.129 0.113 0.142 0.159
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 52. Mean atomic displacement = 0.0037
* Maximum dynamic memory allocated = 1657 MB
siesta: ==============================
Begin CG move = 141
==============================
outcoor: Atomic coordinates (fractional):
0.48519039 0.42061490 0.37794379 1 1 O
0.48154760 0.91925049 0.37375243 1 2 O
0.98571031 0.15456473 0.38212996 1 3 O
0.99134130 0.64676416 0.37425813 1 4 O
0.65320856 0.16890999 0.37598312 1 5 O
0.64276195 0.67594759 0.38239874 1 6 O
0.82642081 0.42389099 0.38150692 1 7 O
0.82094503 0.91082524 0.37616704 1 8 O
0.14442322 0.43142663 0.37575891 1 9 O
0.15022363 0.91099705 0.37557255 1 10 O
0.31522836 0.17055896 0.37588371 1 11 O
0.30639350 0.66162231 0.37597719 1 12 O
0.65183070 0.33772747 0.36805526 2 13 Zn
0.65055766 0.83615623 0.36589010 2 14 Zn
0.99447203 0.31981323 0.38431228 2 15 Zn
0.98488727 0.82737315 0.36545055 2 16 Zn
0.31818968 0.33825135 0.36724477 2 17 Zn
0.31770204 0.82990283 0.36554525 2 18 Zn
0.48402200 0.08811586 0.36569502 2 19 Zn
0.48539214 0.58740123 0.36793023 2 20 Zn
0.15151721 0.07891328 0.36754621 2 21 Zn
-0.06893481 0.49303078 0.34870527 2 22 Zn
0.81841886 0.07941424 0.36768988 2 23 Zn
0.80716870 0.59740612 0.39045772 2 24 Zn
0.64549037 0.33365866 0.32452278 1 25 O
0.65306953 0.83005135 0.32295020 1 26 O
0.97918794 0.34305399 0.32431527 1 27 O
0.98462963 0.83450395 0.32257947 1 28 O
0.31788947 0.33667501 0.32364990 1 29 O
0.31518750 0.82985087 0.32202504 1 30 O
0.48368752 0.08307967 0.32203445 1 31 O
0.48478813 0.58658059 0.32410638 1 32 O
0.14986438 0.08823326 0.32347518 1 33 O
0.14692094 0.58163118 0.32677706 1 34 O
0.81873783 0.08757609 0.32358753 1 35 O
0.82370793 0.57656024 0.31946672 1 36 O
0.80583231 0.40325198 0.30698004 2 37 Zn
0.81721856 0.92096297 0.30963497 2 38 Zn
0.15118717 0.41262784 0.30934514 2 39 Zn
0.15140292 0.92147349 0.30956963 2 40 Zn
0.48345780 0.42057329 0.30972734 2 41 Zn
0.48441912 0.91340246 0.30957744 2 42 Zn
0.65050191 0.16879491 0.30929229 2 43 Zn
0.65250683 0.66315369 0.30919174 2 44 Zn
0.31779241 0.17047752 0.30921623 2 45 Zn
0.31726649 0.66301184 0.30899579 2 46 Zn
0.98413791 0.17217483 0.30966548 2 47 Zn
0.98519990 0.67200549 0.30759990 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15963327 0.58479358 0.36634276 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 142
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.0458 D
Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9111 -117982.8775 -117982.9623 0.0147 -5.0670
Dipole moment in unit cell = -0.0000 0.0000 -10.9494 D
Electric field for dipole correction = 0.000000 -0.000000 0.003026 Ry/Bohr/e
siesta: 2 -117983.6541 -117982.7943 -117982.8819 0.5736 -4.4434
Dipole moment in unit cell = -0.0000 0.0000 -7.2560 D
Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e
siesta: 3 -117982.9131 -117982.8767 -117982.9355 0.0137 -5.0468
Dipole moment in unit cell = -0.0000 0.0000 -7.1861 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 4 -117982.9114 -117982.8774 -117982.9603 0.0139 -5.0543
Dipole moment in unit cell = -0.0000 0.0000 -7.1853 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 5 -117982.9114 -117982.8779 -117982.9622 0.0137 -5.0549
Dipole moment in unit cell = -0.0000 0.0000 -7.1532 D
Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e
siesta: 6 -117982.9110 -117982.8813 -117982.9655 0.0124 -5.0608
Dipole moment in unit cell = -0.0000 0.0000 -7.1457 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 7 -117982.9108 -117982.8919 -117982.9766 0.0079 -5.0692
Dipole moment in unit cell = -0.0000 0.0000 -7.1541 D
Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e
siesta: 8 -117982.9104 -117982.8955 -117982.9805 0.0063 -5.0693
Dipole moment in unit cell = -0.0000 0.0000 -7.1870 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 9 -117982.9104 -117982.9016 -117982.9868 0.0053 -5.0673
Dipole moment in unit cell = -0.0000 0.0000 -7.2007 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 10 -117982.9103 -117982.9055 -117982.9903 0.0020 -5.0652
Dipole moment in unit cell = -0.0000 0.0000 -7.2043 D
Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e
siesta: 11 -117982.9102 -117982.9068 -117982.9916 0.0014 -5.0645
Dipole moment in unit cell = -0.0000 0.0000 -7.1969 D
Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e
siesta: 12 -117982.9102 -117982.9081 -117982.9929 0.0009 -5.0642
Dipole moment in unit cell = -0.0000 0.0000 -7.1933 D
Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e
siesta: 13 -117982.9103 -117982.9084 -117982.9933 0.0010 -5.0641
Dipole moment in unit cell = -0.0000 0.0000 -7.1783 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 14 -117982.9103 -117982.9096 -117982.9945 0.0006 -5.0643
Dipole moment in unit cell = -0.0000 0.0000 -7.1815 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 15 -117982.9103 -117982.9097 -117982.9946 0.0005 -5.0637
Dipole moment in unit cell = -0.0000 0.0000 -7.1775 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 16 -117982.9104 -117982.9100 -117982.9949 0.0003 -5.0639
Dipole moment in unit cell = -0.0000 0.0000 -7.1765 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9101
siesta: Atomic forces (eV/Ang):
1 0.010492 -0.004016 0.002420
2 0.012028 0.002349 0.011023
3 -0.000654 -0.004279 0.003100
4 -0.036166 -0.008884 -0.000953
5 0.000839 0.007526 0.000722
6 -0.016582 0.003470 0.001834
7 0.025146 0.031599 0.020320
8 -0.009763 -0.002163 0.005771
9 0.002118 -0.002094 0.005511
10 -0.008524 -0.006518 0.004118
11 -0.003456 0.006544 0.009263
12 -0.008986 -0.032146 0.019821
13 0.009051 0.006319 0.010886
14 0.014601 -0.008308 0.000117
15 -0.016975 0.009152 -0.009668
16 -0.008162 -0.013211 -0.006619
17 -0.011117 0.021911 -0.006169
18 -0.003880 0.015102 0.013504
19 -0.005539 0.000620 -0.011429
20 0.014909 0.005896 -0.003870
21 -0.003077 0.010724 -0.004233
22 -0.027271 0.038186 0.035665
23 0.002086 0.002057 0.002442
24 0.044385 -0.061296 -0.012654
25 -0.003959 0.009049 0.003687
26 -0.001301 0.001227 -0.000627
27 -0.001515 0.006889 0.017604
28 -0.003796 -0.028517 -0.000136
29 0.002072 -0.008183 -0.002055
30 0.006338 0.006316 0.085472
31 0.005556 0.003496 -0.005170
32 0.003869 0.006689 -0.006642
33 -0.007391 0.006344 -0.011004
34 -0.007991 -0.010556 -0.003062
35 -0.002185 -0.003189 -0.006657
36 -0.019068 0.010007 0.009110
37 0.001300 -0.010241 -0.010016
38 0.002969 -0.004732 -0.012140
39 0.012518 0.003456 0.000489
40 -0.001999 -0.019430 0.002398
41 0.012246 0.001864 -0.009724
42 -0.000980 -0.004785 0.015722
43 0.000360 0.002508 -0.000984
44 -0.000551 -0.006493 -0.013069
45 -0.005299 0.005577 -0.000110
46 -0.005687 0.032190 0.037308
47 0.006713 -0.010728 0.005096
48 0.011961 -0.007680 -0.017087
49 -0.030655 -0.093697 -0.749479
50 0.008589 0.030825 0.291911
51 -0.010475 0.116713 0.422036
52 -0.023502 0.033110 0.236741
53 0.034693 0.062566 0.409797
54 0.016439 -0.031280 0.213582
55 0.058494 0.125521 0.565366
56 0.010277 -0.063825 0.521266
57 -0.017169 0.168378 0.638272
58 0.161383 -0.013972 0.082203
59 -0.038801 0.099713 0.495322
60 -0.120113 -0.166733 0.646925
61 -0.021947 0.013471 0.094340
62 -0.091286 0.090626 0.134130
63 -0.016123 0.007132 0.152885
64 0.059411 0.066303 0.020091
65 0.043882 0.018453 0.104141
66 0.048191 0.039806 -0.082833
67 0.053495 -0.118180 -0.084910
68 0.012096 0.053648 0.010602
69 0.036043 -0.118130 -0.146971
70 0.008937 0.094485 -0.062000
71 -0.112968 -0.123430 -0.229924
72 -0.019257 -0.011811 -0.006265
73 0.008349 0.010235 -0.051276
74 0.021239 -0.006392 0.003829
75 0.003514 0.008838 -0.057476
76 -0.004809 0.007898 -0.029887
77 -0.006955 0.008459 -0.057381
78 -0.008356 0.000346 -0.012018
79 -0.007483 0.021251 0.012421
80 -0.005928 -0.018170 0.005561
81 0.001368 0.024314 0.027960
82 -0.001110 -0.017224 0.010800
83 0.003832 0.016920 0.010457
84 0.007733 -0.008473 -0.008707
85 0.000556 0.020717 0.097337
86 0.002884 0.045558 0.073551
87 0.002192 0.029404 0.110819
88 0.004941 0.040237 0.089275
89 -0.004926 0.023599 0.108426
90 -0.010456 0.047069 0.105799
91 0.007539 -0.020271 -0.109257
92 0.002186 -0.010855 -0.101414
93 -0.006617 -0.023704 -0.116177
94 -0.006902 -0.015047 -0.101044
95 -0.001593 -0.019372 -0.106990
96 0.004359 -0.006767 -0.093830
97 -0.000943 0.024777 0.151621
98 -0.001064 0.019194 0.156439
99 -0.000312 0.026913 0.155740
100 -0.000178 0.019723 0.159385
101 0.001860 0.024203 0.151991
102 0.002770 0.017792 0.157235
103 0.003290 -0.016058 0.018829
104 0.003787 -0.018735 0.012343
105 -0.001085 -0.016595 0.013227
106 -0.001722 -0.019125 0.009112
107 -0.002098 -0.015075 0.017085
108 -0.001002 -0.018074 0.015631
109 0.000096 -0.172033 -0.166922
110 -0.000118 -0.168719 -0.170293
111 0.001485 -0.170508 -0.168027
112 0.001226 -0.167648 -0.171304
113 -0.002589 -0.170604 -0.168808
114 -0.001843 -0.167908 -0.172162
115 0.000138 0.067462 -0.204638
116 -0.001498 0.072255 -0.203512
117 -0.001999 0.066697 -0.201708
118 -0.001568 0.070618 -0.202808
119 0.001655 0.064837 -0.203761
120 0.001252 0.071443 -0.202242
121 -0.000160 0.067890 -0.342391
122 -0.000133 0.065982 -0.339239
123 0.000571 0.068994 -0.336333
124 0.000589 0.066756 -0.335736
125 -0.000469 0.067187 -0.349861
126 -0.000257 0.064781 -0.350372
127 -0.000057 -0.029997 -0.205504
128 0.000084 -0.030663 -0.207711
129 0.000116 -0.030761 -0.210416
130 -0.000018 -0.031046 -0.209947
131 -0.000060 -0.028859 -0.197156
132 -0.000136 -0.028925 -0.196133
133 0.025406 0.036756 0.002156
----------------------------------------
Tot 0.059894 0.120808 -0.838863
----------------------------------------
Max 0.749479
Res 0.113388 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.085472 constrained
Stress-tensor-Voigt (kbar): -18.18 -17.20 -8.70 -0.13 -0.47 -0.09
(Free)E + p*V (eV/cell) -117934.3821
Target enthalpy (eV/cell) -117982.9950
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.026 1.648 1.879 1.648 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.768 1.809 -0.021 1.715 1.799 1.728 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.656 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.845 -0.029 1.659 1.872 1.674 -0.082 -0.125 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.783 1.876 -0.047 1.703 1.795 1.727 -0.096 -0.108 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.679 1.881 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.026 1.656 1.900 1.620 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.787 1.795 -0.013 1.683 1.847 1.715 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.043 1.758 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.798 1.872 -0.047 1.723 1.805 1.729 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.745 1.763 1.751 -0.099 -0.109 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.749 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.712 1.760 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.046 1.741 1.818 1.730 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.762 1.753 1.760 -0.103 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.152 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.321 0.247 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.164 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.134 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.331 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.116 0.303 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.131 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.146 0.119 0.390 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.231
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.152 0.432 0.210 1.971 1.986 1.971 1.981 1.969 0.009
0.004 0.002 0.006 0.011 0.212 0.165 0.223
37 11.189 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.178 0.361 0.222 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.175 0.361 0.221 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.179 0.367 0.221 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.169 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.174 0.280 0.154 0.122 0.061 0.141
0.153 0.129 0.113 0.142 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1659 MB
siesta: ==============================
Begin CG move = 142
==============================
outcoor: Atomic coordinates (fractional):
0.48519225 0.42062900 0.37794511 1 1 O
0.48152303 0.91925284 0.37376402 1 2 O
0.98570664 0.15456733 0.38212606 1 3 O
0.99135911 0.64677684 0.37424081 1 4 O
0.65321632 0.16891154 0.37598373 1 5 O
0.64266407 0.67599277 0.38239416 1 6 O
0.82644688 0.42386285 0.38148887 1 7 O
0.82092091 0.91081342 0.37616670 1 8 O
0.14441807 0.43141897 0.37575207 1 9 O
0.15021903 0.91097187 0.37559029 1 10 O
0.31519417 0.17055671 0.37588250 1 11 O
0.30634780 0.66162804 0.37598595 1 12 O
0.65182626 0.33771691 0.36805441 2 13 Zn
0.65055779 0.83616798 0.36588776 2 14 Zn
0.99445928 0.31983405 0.38431178 2 15 Zn
0.98489739 0.82739226 0.36544508 2 16 Zn
0.31817253 0.33826004 0.36724752 2 17 Zn
0.31770409 0.82991508 0.36555034 2 18 Zn
0.48400158 0.08812193 0.36569592 2 19 Zn
0.48537213 0.58742776 0.36793375 2 20 Zn
0.15151864 0.07891921 0.36754826 2 21 Zn
-0.06886635 0.49296031 0.34869815 2 22 Zn
0.81843207 0.07942024 0.36768982 2 23 Zn
0.80717993 0.59737210 0.39036890 2 24 Zn
0.64550315 0.33368629 0.32452465 1 25 O
0.65304740 0.83005537 0.32294703 1 26 O
0.97918244 0.34302613 0.32430693 1 27 O
0.98463893 0.83444931 0.32257056 1 28 O
0.31790338 0.33665653 0.32364744 1 29 O
0.31519766 0.82985920 0.32204415 1 30 O
0.48368629 0.08308238 0.32203620 1 31 O
0.48475806 0.58659206 0.32410155 1 32 O
0.14986268 0.08820754 0.32347485 1 33 O
0.14695897 0.58160140 0.32677571 1 34 O
0.81871647 0.08757416 0.32358823 1 35 O
0.82365748 0.57655802 0.31947501 1 36 O
0.80580624 0.40324760 0.30697801 2 37 Zn
0.81722331 0.92095424 0.30962959 2 38 Zn
0.15119018 0.41261300 0.30934518 2 39 Zn
0.15140752 0.92145868 0.30956779 2 40 Zn
0.48344775 0.42058310 0.30972574 2 41 Zn
0.48440843 0.91341417 0.30957949 2 42 Zn
0.65050388 0.16880660 0.30929031 2 43 Zn
0.65249452 0.66315051 0.30918833 2 44 Zn
0.31778749 0.17045797 0.30921759 2 45 Zn
0.31727162 0.66302822 0.30900172 2 46 Zn
0.98413992 0.17215333 0.30966169 2 47 Zn
0.98521265 0.67198396 0.30760105 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15970494 0.58482566 0.36633642 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 143
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2168 D
Electric field for dipole correction = 0.000000 -0.000000 0.001995 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9108 -117982.9181 -117983.0029 0.0035 -5.0638
Dipole moment in unit cell = -0.0000 0.0000 -6.4492 D
Electric field for dipole correction = 0.000000 -0.000000 0.001783 Ry/Bohr/e
siesta: 2 -117983.0385 -117982.9160 -117983.0002 0.0761 -5.1036
Dipole moment in unit cell = -0.0000 0.0000 -7.2039 D
Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e
siesta: 3 -117982.9105 -117982.9180 -117983.0063 0.0017 -5.0649
Dipole moment in unit cell = -0.0000 0.0000 -7.1937 D
Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e
siesta: 4 -117982.9104 -117982.9179 -117983.0024 0.0016 -5.0657
Dipole moment in unit cell = -0.0000 0.0000 -7.1931 D
Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e
siesta: 5 -117982.9103 -117982.9163 -117983.0011 0.0011 -5.0645
Dipole moment in unit cell = -0.0000 0.0000 -7.1904 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 6 -117982.9103 -117982.9156 -117983.0005 0.0009 -5.0643
Dipole moment in unit cell = -0.0000 0.0000 -7.1886 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 7 -117982.9104 -117982.9136 -117982.9985 0.0008 -5.0638
Dipole moment in unit cell = -0.0000 0.0000 -7.1815 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 8 -117982.9105 -117982.9120 -117982.9968 0.0004 -5.0644
Dipole moment in unit cell = -0.0000 0.0000 -7.1825 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9118
siesta: Atomic forces (eV/Ang):
1 0.009907 -0.004510 0.001786
2 0.016172 0.003432 0.009580
3 -0.000006 -0.000895 0.004485
4 -0.031115 -0.008491 0.001549
5 -0.000700 0.005977 0.000688
6 -0.005002 -0.001068 0.006488
7 0.021543 0.027834 0.020351
8 -0.005505 -0.000252 0.006044
9 0.003031 0.006002 0.004470
10 -0.008706 -0.000892 0.002633
11 -0.000065 0.008950 0.009857
12 0.008150 -0.024253 0.021922
13 0.007321 0.008221 0.010063
14 0.009352 -0.005659 -0.002391
15 -0.013751 -0.005850 -0.008661
16 -0.012847 -0.014702 -0.006315
17 -0.004130 0.018440 -0.008325
18 -0.005708 0.013857 0.014325
19 -0.002595 -0.000427 -0.011280
20 0.011952 0.000554 -0.008231
21 -0.005578 0.003585 -0.004751
22 -0.026165 0.039507 0.029210
23 -0.003290 -0.001572 0.001081
24 0.030745 -0.046501 0.028421
25 -0.007175 0.006736 0.003695
26 0.000650 0.001630 -0.001218
27 -0.001269 0.007184 0.018826
28 -0.004869 -0.023035 0.001370
29 0.000497 -0.007298 -0.001134
30 0.005433 0.006165 0.079527
31 0.006616 0.003977 -0.005355
32 0.006551 0.005236 -0.004599
33 -0.007704 0.007782 -0.010970
34 -0.007425 -0.008659 -0.004138
35 -0.000159 -0.003964 -0.008181
36 -0.014058 0.008930 0.007976
37 0.004841 -0.007770 -0.009989
38 0.002683 -0.003717 -0.008525
39 0.013708 0.004386 -0.000473
40 -0.002443 -0.014541 0.004782
41 0.013585 0.000254 -0.008901
42 -0.000667 -0.006115 0.014552
43 -0.000659 0.003439 0.000954
44 -0.001136 -0.005545 -0.010451
45 -0.005388 0.008671 -0.000879
46 -0.007166 0.028207 0.032717
47 0.006162 -0.008054 0.006828
48 0.008534 -0.011774 -0.017869
49 -0.030589 -0.093678 -0.750318
50 0.008624 0.030665 0.290950
51 -0.010437 0.116567 0.421932
52 -0.023475 0.032934 0.236740
53 0.034793 0.062683 0.409422
54 0.016367 -0.031162 0.214424
55 0.058559 0.125543 0.565369
56 0.010277 -0.063700 0.520846
57 -0.017205 0.168085 0.637867
58 0.161253 -0.013977 0.082683
59 -0.038834 0.099433 0.495446
60 -0.120093 -0.166307 0.647862
61 -0.021931 0.013540 0.093873
62 -0.091188 0.090643 0.133887
63 -0.016468 0.007206 0.152732
64 0.059125 0.066398 0.019975
65 0.044186 0.018604 0.103835
66 0.048357 0.039727 -0.082711
67 0.053388 -0.118236 -0.084920
68 0.012241 0.053297 0.010339
69 0.036270 -0.117929 -0.147020
70 0.009010 0.094080 -0.062251
71 -0.113183 -0.123250 -0.230296
72 -0.019491 -0.011893 -0.006558
73 0.008314 0.010221 -0.051128
74 0.021209 -0.006389 0.003894
75 0.003580 0.008820 -0.057351
76 -0.004773 0.007913 -0.029874
77 -0.006985 0.008388 -0.057289
78 -0.008365 0.000386 -0.012046
79 -0.007457 0.021217 0.012392
80 -0.005948 -0.018070 0.005609
81 0.001279 0.024298 0.028006
82 -0.001091 -0.017216 0.010965
83 0.003850 0.016882 0.010545
84 0.007756 -0.008478 -0.008551
85 0.000583 0.020753 0.097283
86 0.002911 0.045516 0.073511
87 0.002180 0.029451 0.110806
88 0.004912 0.040224 0.089281
89 -0.004944 0.023616 0.108349
90 -0.010453 0.047028 0.105752
91 0.007566 -0.020242 -0.109245
92 0.002222 -0.010852 -0.101492
93 -0.006603 -0.023689 -0.116216
94 -0.006902 -0.015049 -0.101125
95 -0.001635 -0.019373 -0.106993
96 0.004321 -0.006778 -0.093896
97 -0.000937 0.024750 0.151649
98 -0.001060 0.019192 0.156437
99 -0.000332 0.026882 0.155768
100 -0.000179 0.019711 0.159403
101 0.001858 0.024188 0.152017
102 0.002773 0.017787 0.157267
103 0.003278 -0.016043 0.018845
104 0.003789 -0.018732 0.012368
105 -0.001066 -0.016575 0.013241
106 -0.001705 -0.019098 0.009125
107 -0.002108 -0.015076 0.017081
108 -0.001003 -0.018055 0.015643
109 0.000088 -0.172017 -0.166896
110 -0.000123 -0.168709 -0.170263
111 0.001489 -0.170496 -0.168001
112 0.001227 -0.167637 -0.171269
113 -0.002583 -0.170585 -0.168784
114 -0.001837 -0.167898 -0.172135
115 0.000142 0.067460 -0.204614
116 -0.001491 0.072249 -0.203487
117 -0.001997 0.066693 -0.201691
118 -0.001568 0.070613 -0.202789
119 0.001652 0.064835 -0.203734
120 0.001250 0.071437 -0.202215
121 -0.000168 0.067861 -0.342506
122 -0.000131 0.065953 -0.339350
123 0.000563 0.068964 -0.336449
124 0.000587 0.066723 -0.335856
125 -0.000461 0.067157 -0.349983
126 -0.000258 0.064759 -0.350484
127 -0.000056 -0.029977 -0.205360
128 0.000085 -0.030644 -0.207569
129 0.000116 -0.030742 -0.210273
130 -0.000018 -0.031027 -0.209805
131 -0.000060 -0.028840 -0.197013
132 -0.000136 -0.028907 -0.195992
133 -0.000153 0.020570 0.000665
----------------------------------------
Tot 0.056704 0.117991 -0.810168
----------------------------------------
Max 0.750318
Res 0.113304 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.079527 constrained
Stress-tensor-Voigt (kbar): -18.19 -17.20 -8.71 -0.14 -0.47 -0.08
(Free)E + p*V (eV/cell) -117934.3573
Target enthalpy (eV/cell) -117982.9966
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.737 1.846 -0.026 1.648 1.879 1.648 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.768 1.809 -0.021 1.715 1.800 1.727 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.656 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.845 -0.029 1.658 1.873 1.673 -0.082 -0.126 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.783 1.876 -0.047 1.703 1.795 1.727 -0.096 -0.108 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.896 1.632 -0.081 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.790 -0.011 1.717 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.679 1.881 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.737 1.850 -0.026 1.656 1.900 1.620 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.787 1.795 -0.013 1.683 1.847 1.715 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.042 1.758 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.752 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.798 1.871 -0.047 1.723 1.805 1.729 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.745 1.762 1.751 -0.099 -0.109 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.794 1.860 -0.040 1.750 1.749 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.046 1.741 1.818 1.729 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.754 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.769 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.762 1.753 1.760 -0.103 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.152 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.321 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.010 0.234 0.181 0.205
16 11.134 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.116 0.303 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.131 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.138 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.146 0.118 0.391 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.231
23 11.140 0.334 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.152 0.432 0.211 1.971 1.986 1.971 1.981 1.969 0.009
0.003 0.002 0.006 0.011 0.212 0.165 0.223
37 11.189 0.278 0.291 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.977 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.178 0.361 0.222 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.175 0.361 0.221 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.375 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.179 0.366 0.222 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.978 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.169 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.138 0.477 0.034 0.174 0.280 0.154 0.122 0.061 0.141
0.153 0.129 0.113 0.142 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 53. Mean atomic displacement = 0.0028
* Maximum dynamic memory allocated = 1659 MB
siesta: ==============================
Begin CG move = 143
==============================
outcoor: Atomic coordinates (fractional):
0.48528397 0.42057543 0.37794698 1 1 O
0.48170516 0.91927826 0.37376874 1 2 O
0.98571089 0.15455693 0.38213923 1 3 O
0.99104327 0.64669225 0.37426411 1 4 O
0.65320058 0.16895879 0.37598433 1 5 O
0.64273156 0.67593096 0.38241196 1 6 O
0.82662048 0.42412437 0.38154901 1 7 O
0.82089705 0.91082523 0.37617866 1 8 O
0.14445285 0.43147723 0.37576866 1 9 O
0.15014191 0.91099411 0.37557451 1 10 O
0.31523370 0.17063282 0.37590279 1 11 O
0.30647870 0.66142223 0.37601763 1 12 O
0.65190087 0.33779679 0.36807467 2 13 Zn
0.65064629 0.83610773 0.36588593 2 14 Zn
0.99434390 0.31976158 0.38429579 2 15 Zn
0.98476374 0.82724914 0.36543942 2 16 Zn
0.31815352 0.33840121 0.36722836 2 17 Zn
0.31764758 0.83001444 0.36557178 2 18 Zn
0.48400095 0.08811130 0.36567328 2 19 Zn
0.48550891 0.58740116 0.36791386 2 20 Zn
0.15146409 0.07894168 0.36753676 2 21 Zn
-0.06919473 0.49336734 0.34876241 2 22 Zn
0.81838538 0.07940029 0.36769196 2 23 Zn
0.80745817 0.59703031 0.39052756 2 24 Zn
0.64542013 0.33370915 0.32452953 1 25 O
0.65307954 0.83006404 0.32294842 1 26 O
0.97917686 0.34311781 0.32435275 1 27 O
0.98458186 0.83432436 0.32258364 1 28 O
0.31789177 0.33661831 0.32364816 1 29 O
0.31523722 0.82990003 0.32217392 1 30 O
0.48375044 0.08311184 0.32202389 1 31 O
0.48485545 0.58662157 0.32409842 1 32 O
0.14979165 0.08830161 0.32345425 1 33 O
0.14684395 0.58156528 0.32676937 1 34 O
0.81874004 0.08754388 0.32357174 1 35 O
0.82358344 0.57663393 0.31948055 1 36 O
0.80588274 0.40318896 0.30696128 2 37 Zn
0.81724317 0.92093398 0.30961959 2 38 Zn
0.15131658 0.41266643 0.30934423 2 39 Zn
0.15137897 0.92135671 0.30957911 2 40 Zn
0.48358832 0.42057367 0.30971058 2 41 Zn
0.48441465 0.91335023 0.30960493 2 42 Zn
0.65049532 0.16882111 0.30929446 2 43 Zn
0.65249821 0.66310872 0.30917233 2 44 Zn
0.31774220 0.17055211 0.30921431 2 45 Zn
0.31719767 0.66324053 0.30905737 2 46 Zn
0.98419597 0.17211246 0.30967921 2 47 Zn
0.98527857 0.67191259 0.30756550 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15961935 0.58495685 0.36634513 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 144
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.1669 D
Electric field for dipole correction = 0.000000 -0.000000 0.001981 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9119 -117982.8887 -117982.9735 0.0113 -5.0656
Dipole moment in unit cell = -0.0000 0.0000 -7.1878 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 2 -117983.0188 -117982.9079 -117982.9927 0.7237 -5.0238
Dipole moment in unit cell = -0.0000 0.0000 -7.1671 D
Electric field for dipole correction = 0.000000 -0.000000 0.001981 Ry/Bohr/e
siesta: 3 -117982.9118 -117982.8895 -117982.9593 0.0057 -5.0653
Dipole moment in unit cell = -0.0000 0.0000 -7.1691 D
Electric field for dipole correction = 0.000000 -0.000000 0.001982 Ry/Bohr/e
siesta: 4 -117982.9117 -117982.8903 -117982.9751 0.0033 -5.0648
Dipole moment in unit cell = -0.0000 0.0000 -7.1826 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 5 -117982.9115 -117982.8925 -117982.9773 0.0035 -5.0631
Dipole moment in unit cell = -0.0000 0.0000 -7.1868 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 6 -117982.9113 -117982.8956 -117982.9803 0.0032 -5.0625
Dipole moment in unit cell = -0.0000 0.0000 -7.1831 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 7 -117982.9111 -117982.8988 -117982.9837 0.0026 -5.0629
Dipole moment in unit cell = -0.0000 0.0000 -7.1909 D
Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e
siesta: 8 -117982.9114 -117982.9040 -117982.9890 0.0028 -5.0625
Dipole moment in unit cell = -0.0000 0.0000 -7.1905 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 9 -117982.9114 -117982.9059 -117982.9906 0.0013 -5.0626
Dipole moment in unit cell = -0.0000 0.0000 -7.1823 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 10 -117982.9114 -117982.9077 -117982.9925 0.0025 -5.0640
Dipole moment in unit cell = -0.0000 0.0000 -7.1793 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 11 -117982.9115 -117982.9094 -117982.9941 0.0006 -5.0645
Dipole moment in unit cell = -0.0000 0.0000 -7.1799 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 12 -117982.9114 -117982.9094 -117982.9942 0.0006 -5.0644
Dipole moment in unit cell = -0.0000 0.0000 -7.1815 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 13 -117982.9113 -117982.9106 -117982.9954 0.0007 -5.0637
Dipole moment in unit cell = -0.0000 0.0000 -7.1811 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 14 -117982.9113 -117982.9108 -117982.9956 0.0004 -5.0637
Dipole moment in unit cell = -0.0000 0.0000 -7.1813 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9109
siesta: Atomic forces (eV/Ang):
1 0.002677 0.007303 0.002442
2 -0.000043 -0.003194 0.007743
3 -0.007887 -0.013268 0.000109
4 0.014018 0.001785 -0.010539
5 0.003737 0.007311 -0.002417
6 0.046242 -0.025277 0.014869
7 -0.001775 -0.023639 0.026296
8 0.002531 0.000889 0.005084
9 -0.009513 0.007504 0.003158
10 -0.021869 -0.006281 0.003531
11 -0.005876 0.003278 -0.002112
12 -0.008702 0.014118 0.007837
13 0.005242 -0.010212 0.003857
14 0.004206 -0.016913 0.002590
15 0.014058 0.038921 -0.009367
16 0.003409 0.007854 0.002907
17 -0.005731 -0.008154 0.000087
18 0.017742 -0.015896 0.038378
19 -0.005722 0.005387 0.003859
20 0.004169 -0.000479 0.003882
21 0.013582 0.008061 -0.001227
22 0.007092 0.004457 -0.046889
23 0.003753 0.003902 0.001123
24 -0.074624 0.065425 -0.020688
25 0.012731 0.007800 0.005844
26 -0.000147 -0.004572 -0.002051
27 0.000164 0.014681 0.009666
28 0.002230 -0.020817 -0.005097
29 0.015877 0.007224 -0.002783
30 -0.000788 0.014589 0.035447
31 -0.009486 0.000214 -0.003918
32 -0.013824 0.002466 -0.007808
33 0.009617 -0.018300 -0.002914
34 -0.002694 0.004904 0.006955
35 -0.004163 -0.002940 -0.000567
36 -0.007623 -0.002060 0.000063
37 0.009245 0.013073 0.026823
38 0.001618 -0.002788 -0.004653
39 -0.024241 -0.009546 0.008736
40 -0.000437 0.009680 0.007346
41 -0.011143 0.006543 -0.002445
42 -0.000928 0.004340 0.000466
43 0.006496 0.004707 -0.003065
44 0.001426 0.007658 -0.006007
45 0.003854 -0.013183 -0.002155
46 0.004599 -0.010777 0.016418
47 -0.011576 0.018446 -0.002257
48 -0.005226 -0.004699 0.001218
49 -0.030415 -0.091222 -0.758167
50 0.009783 0.029295 0.288013
51 -0.010824 0.117535 0.421955
52 -0.021740 0.029759 0.246308
53 0.035474 0.062467 0.406092
54 0.013503 -0.033780 0.225449
55 0.058592 0.126750 0.565122
56 0.011150 -0.064007 0.516860
57 -0.017463 0.168491 0.638545
58 0.161113 -0.014674 0.071748
59 -0.038740 0.100028 0.494318
60 -0.121268 -0.162337 0.663290
61 -0.021195 0.015235 0.094857
62 -0.092762 0.090608 0.131753
63 -0.016315 0.007261 0.154062
64 0.057086 0.067758 0.020822
65 0.043277 0.020459 0.104906
66 0.051895 0.039025 -0.083567
67 0.052777 -0.119033 -0.085965
68 0.013764 0.052407 0.007319
69 0.037621 -0.120626 -0.147038
70 0.008441 0.095821 -0.064341
71 -0.113500 -0.125280 -0.232014
72 -0.020405 -0.011247 -0.006642
73 0.008246 0.009959 -0.051340
74 0.021422 -0.006400 0.004918
75 0.003499 0.008722 -0.057397
76 -0.004673 0.007799 -0.029482
77 -0.006883 0.007977 -0.057243
78 -0.008713 0.000535 -0.011549
79 -0.007367 0.021477 0.012641
80 -0.006202 -0.017979 0.005419
81 0.001142 0.024770 0.028148
82 -0.000989 -0.017611 0.011861
83 0.003978 0.017267 0.011010
84 0.007852 -0.008720 -0.008292
85 0.000587 0.020653 0.097586
86 0.003073 0.045533 0.072872
87 0.002181 0.029321 0.110876
88 0.004984 0.040487 0.089366
89 -0.004942 0.023391 0.108442
90 -0.010679 0.047217 0.105487
91 0.007537 -0.020358 -0.109391
92 0.002562 -0.010697 -0.101665
93 -0.006513 -0.023971 -0.116569
94 -0.007076 -0.014811 -0.101244
95 -0.001706 -0.019400 -0.107234
96 0.004159 -0.006720 -0.093871
97 -0.000944 0.024819 0.151661
98 -0.001072 0.019142 0.156501
99 -0.000346 0.026931 0.155769
100 -0.000194 0.019713 0.159591
101 0.001874 0.024257 0.152033
102 0.002814 0.017759 0.157441
103 0.003283 -0.016008 0.018993
104 0.003813 -0.018786 0.012428
105 -0.001026 -0.016575 0.013336
106 -0.001682 -0.019141 0.009104
107 -0.002119 -0.015070 0.017178
108 -0.001066 -0.018112 0.015635
109 0.000083 -0.172051 -0.166851
110 -0.000164 -0.168707 -0.170280
111 0.001497 -0.170517 -0.167960
112 0.001275 -0.167647 -0.171302
113 -0.002585 -0.170582 -0.168739
114 -0.001847 -0.167893 -0.172212
115 0.000155 0.067410 -0.204604
116 -0.001478 0.072302 -0.203527
117 -0.002017 0.066646 -0.201696
118 -0.001599 0.070669 -0.202795
119 0.001652 0.064793 -0.203723
120 0.001260 0.071466 -0.202175
121 -0.000152 0.067887 -0.342434
122 -0.000131 0.065958 -0.339264
123 0.000568 0.068992 -0.336369
124 0.000599 0.066730 -0.335766
125 -0.000466 0.067179 -0.349911
126 -0.000276 0.064758 -0.350395
127 -0.000056 -0.029988 -0.205434
128 0.000086 -0.030655 -0.207643
129 0.000116 -0.030751 -0.210346
130 -0.000019 -0.031037 -0.209879
131 -0.000060 -0.028850 -0.197087
132 -0.000137 -0.028918 -0.196066
133 0.006089 -0.005098 0.005679
----------------------------------------
Tot 0.037355 0.159687 -0.896297
----------------------------------------
Max 0.758167
Res 0.113721 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.074624 constrained
Stress-tensor-Voigt (kbar): -18.14 -17.16 -8.71 -0.13 -0.47 -0.07
(Free)E + p*V (eV/cell) -117934.4563
Target enthalpy (eV/cell) -117982.9957
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.078
0.007 0.006 0.004 0.006 0.006
2 6.736 1.847 -0.026 1.648 1.878 1.648 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.768 1.809 -0.021 1.716 1.799 1.728 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.761 1.846 -0.029 1.657 1.872 1.674 -0.082 -0.125 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.784 1.876 -0.047 1.704 1.795 1.729 -0.096 -0.108 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.897 1.632 -0.081 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.789 -0.011 1.716 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.619 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.787 1.795 -0.013 1.683 1.847 1.714 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.042 1.758 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.797 1.872 -0.047 1.723 1.805 1.728 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.745 1.762 1.752 -0.099 -0.109 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.046 1.741 1.817 1.730 -0.107 -0.112 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.755 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.761 1.753 1.760 -0.103 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.152 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.321 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.134 0.326 0.243 1.955 1.979 1.966 1.975 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.116 0.302 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.223
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.145 0.119 0.390 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.241 0.231
23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.151 0.432 0.210 1.971 1.986 1.971 1.981 1.969 0.009
0.004 0.002 0.006 0.011 0.212 0.165 0.223
37 11.190 0.279 0.290 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.976 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.179 0.362 0.222 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.175 0.361 0.221 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.179 0.368 0.221 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.169 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.478 0.034 0.174 0.280 0.154 0.122 0.061 0.141
0.153 0.129 0.113 0.142 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1662 MB
siesta: ==============================
Begin CG move = 144
==============================
outcoor: Atomic coordinates (fractional):
0.48526482 0.42058661 0.37794659 1 1 O
0.48166714 0.91927295 0.37376776 1 2 O
0.98571000 0.15455910 0.38213648 1 3 O
0.99110921 0.64670991 0.37425924 1 4 O
0.65320387 0.16894892 0.37598421 1 5 O
0.64271747 0.67594387 0.38240824 1 6 O
0.82658423 0.42406977 0.38153646 1 7 O
0.82090203 0.91082277 0.37617617 1 8 O
0.14444559 0.43146507 0.37576520 1 9 O
0.15015801 0.91098947 0.37557780 1 10 O
0.31522545 0.17061693 0.37589855 1 11 O
0.30645137 0.66146519 0.37601101 1 12 O
0.65188529 0.33778011 0.36807044 2 13 Zn
0.65062781 0.83612031 0.36588631 2 14 Zn
0.99436799 0.31977671 0.38429913 2 15 Zn
0.98479164 0.82727902 0.36544060 2 16 Zn
0.31815749 0.33837173 0.36723236 2 17 Zn
0.31765938 0.82999370 0.36556731 2 18 Zn
0.48400108 0.08811352 0.36567801 2 19 Zn
0.48548036 0.58740672 0.36791802 2 20 Zn
0.15147548 0.07893699 0.36753916 2 21 Zn
-0.06912617 0.49328237 0.34874900 2 22 Zn
0.81839513 0.07940445 0.36769151 2 23 Zn
0.80740008 0.59710167 0.39049443 2 24 Zn
0.64543746 0.33370437 0.32452851 1 25 O
0.65307283 0.83006223 0.32294813 1 26 O
0.97917802 0.34309867 0.32434319 1 27 O
0.98459378 0.83435045 0.32258091 1 28 O
0.31789419 0.33662629 0.32364801 1 29 O
0.31522896 0.82989150 0.32214683 1 30 O
0.48373705 0.08310569 0.32202646 1 31 O
0.48483512 0.58661541 0.32409907 1 32 O
0.14980648 0.08828198 0.32345855 1 33 O
0.14686796 0.58157282 0.32677070 1 34 O
0.81873512 0.08755020 0.32357519 1 35 O
0.82359890 0.57661809 0.31947939 1 36 O
0.80586677 0.40320120 0.30696477 2 37 Zn
0.81723902 0.92093821 0.30962168 2 38 Zn
0.15129019 0.41265527 0.30934443 2 39 Zn
0.15138493 0.92137799 0.30957674 2 40 Zn
0.48355897 0.42057564 0.30971375 2 41 Zn
0.48441336 0.91336357 0.30959962 2 42 Zn
0.65049711 0.16881808 0.30929360 2 43 Zn
0.65249744 0.66311745 0.30917567 2 44 Zn
0.31775165 0.17053245 0.30921499 2 45 Zn
0.31721311 0.66319621 0.30904575 2 46 Zn
0.98418427 0.17212099 0.30967555 2 47 Zn
0.98526481 0.67192749 0.30757293 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15963722 0.58492946 0.36634331 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 145
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Dipole moment in unit cell = -0.0000 0.0000 -7.1842 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9114 -117982.9159 -117983.0007 0.0027 -5.0635
Dipole moment in unit cell = -0.0000 0.0000 -7.1776 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 2 -117982.9138 -117982.9114 -117982.9962 0.0439 -5.0654
Dipole moment in unit cell = -0.0000 0.0000 -7.1835 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 3 -117982.9113 -117982.9156 -117983.0015 0.0007 -5.0637
Dipole moment in unit cell = -0.0000 0.0000 -7.1834 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 4 -117982.9114 -117982.9156 -117983.0004 0.0007 -5.0637
Dipole moment in unit cell = -0.0000 0.0000 -7.1813 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 5 -117982.9114 -117982.9150 -117982.9998 0.0008 -5.0641
Dipole moment in unit cell = -0.0000 0.0000 -7.1814 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 6 -117982.9114 -117982.9140 -117982.9988 0.0005 -5.0642
Dipole moment in unit cell = -0.0000 0.0000 -7.1796 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 7 -117982.9115 -117982.9133 -117982.9981 0.0003 -5.0643
Dipole moment in unit cell = -0.0000 0.0000 -7.1794 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9127
siesta: Atomic forces (eV/Ang):
1 0.004531 0.004753 0.002171
2 0.003474 -0.001648 0.008819
3 -0.006432 -0.010765 0.000960
4 0.005258 0.000370 -0.009371
5 0.003519 0.007467 -0.002297
6 0.036758 -0.020493 0.013443
7 0.001761 -0.015666 0.024881
8 0.001319 0.001140 0.005646
9 -0.006854 0.006254 0.003467
10 -0.019346 -0.005756 0.003516
11 -0.005049 0.004053 0.000347
12 -0.005525 0.005382 0.011434
13 0.005701 -0.005391 0.005872
14 0.005341 -0.014895 0.001173
15 0.009096 0.030405 -0.010304
16 -0.000377 0.003971 0.000787
17 -0.006021 -0.002861 -0.002212
18 0.011305 -0.008902 0.033687
19 -0.005356 0.003096 0.000175
20 0.008605 -0.001679 -0.000045
21 0.010537 0.007052 -0.002374
22 0.000026 0.019896 -0.031044
23 0.002634 0.002631 0.001376
24 -0.054845 0.043660 -0.007578
25 0.009040 0.007851 0.006139
26 0.000097 -0.003252 -0.001882
27 -0.000678 0.014234 0.012213
28 0.001275 -0.021223 -0.003451
29 0.012830 0.004133 -0.001995
30 0.000238 0.012866 0.044313
31 -0.006553 0.000948 -0.004314
32 -0.009983 0.002893 -0.007416
33 0.006645 -0.013236 -0.004196
34 -0.004021 0.001533 0.004744
35 -0.003370 -0.002895 -0.001722
36 -0.009099 -0.000726 0.001125
37 0.009061 0.005969 0.018548
38 0.001704 -0.003187 -0.005661
39 -0.017905 -0.007528 0.006939
40 -0.000606 0.005155 0.007234
41 -0.005844 0.004960 -0.004083
42 0.000159 0.001847 0.002800
43 0.004904 0.004035 -0.002309
44 0.001120 0.004806 -0.006834
45 0.001970 -0.008792 -0.001812
46 0.001729 -0.001520 0.019715
47 -0.008224 0.013050 -0.000845
48 -0.001917 -0.006276 -0.003865
49 -0.030484 -0.091678 -0.756224
50 0.009687 0.029410 0.288704
51 -0.011093 0.117140 0.422101
52 -0.021740 0.029993 0.245348
53 0.035228 0.062415 0.406831
54 0.013606 -0.033570 0.224032
55 0.058730 0.126791 0.565211
56 0.011024 -0.063806 0.517761
57 -0.017668 0.168797 0.638478
58 0.161130 -0.014285 0.074095
59 -0.038650 0.099787 0.494554
60 -0.121087 -0.162862 0.661190
61 -0.021315 0.014877 0.094617
62 -0.092484 0.090540 0.132005
63 -0.016298 0.007196 0.153745
64 0.057315 0.067450 0.020509
65 0.043378 0.020082 0.104589
66 0.051429 0.039077 -0.083574
67 0.052882 -0.118852 -0.085841
68 0.013537 0.052607 0.007185
69 0.037404 -0.120138 -0.147160
70 0.008537 0.095604 -0.064187
71 -0.113450 -0.124904 -0.231818
72 -0.020269 -0.011251 -0.006787
73 0.008259 0.009994 -0.051272
74 0.021378 -0.006396 0.004782
75 0.003553 0.008773 -0.057394
76 -0.004599 0.007769 -0.029599
77 -0.006922 0.008088 -0.057274
78 -0.008747 0.000445 -0.011670
79 -0.007360 0.021392 0.012627
80 -0.006153 -0.017948 0.005365
81 0.001154 0.024688 0.028147
82 -0.001077 -0.017513 0.011716
83 0.003950 0.017202 0.010971
84 0.007898 -0.008667 -0.008325
85 0.000598 0.020661 0.097498
86 0.003072 0.045537 0.072933
87 0.002175 0.029337 0.110825
88 0.004963 0.040475 0.089417
89 -0.004947 0.023429 0.108371
90 -0.010657 0.047206 0.105496
91 0.007560 -0.020318 -0.109411
92 0.002526 -0.010742 -0.101648
93 -0.006526 -0.023910 -0.116556
94 -0.007051 -0.014859 -0.101281
95 -0.001706 -0.019377 -0.107242
96 0.004165 -0.006747 -0.093896
97 -0.000942 0.024814 0.151629
98 -0.001067 0.019143 0.156449
99 -0.000346 0.026916 0.155746
100 -0.000199 0.019701 0.159527
101 0.001877 0.024240 0.152019
102 0.002810 0.017759 0.157377
103 0.003280 -0.016027 0.018928
104 0.003808 -0.018775 0.012388
105 -0.001035 -0.016589 0.013278
106 -0.001681 -0.019129 0.009066
107 -0.002119 -0.015072 0.017123
108 -0.001062 -0.018095 0.015601
109 0.000081 -0.172026 -0.166885
110 -0.000160 -0.168685 -0.170290
111 0.001497 -0.170497 -0.167991
112 0.001269 -0.167625 -0.171302
113 -0.002588 -0.170562 -0.168771
114 -0.001846 -0.167878 -0.172209
115 0.000155 0.067413 -0.204623
116 -0.001479 0.072287 -0.203528
117 -0.002014 0.066650 -0.201714
118 -0.001597 0.070650 -0.202804
119 0.001651 0.064793 -0.203744
120 0.001257 0.071451 -0.202180
121 -0.000153 0.067879 -0.342431
122 -0.000128 0.065949 -0.339271
123 0.000566 0.068988 -0.336373
124 0.000601 0.066729 -0.335767
125 -0.000462 0.067172 -0.349912
126 -0.000274 0.064757 -0.350401
127 -0.000056 -0.029988 -0.205448
128 0.000086 -0.030657 -0.207657
129 0.000116 -0.030750 -0.210359
130 -0.000019 -0.031039 -0.209893
131 -0.000060 -0.028850 -0.197101
132 -0.000137 -0.028920 -0.196080
133 0.007073 0.002917 0.003515
----------------------------------------
Tot 0.044194 0.155701 -0.880222
----------------------------------------
Max 0.756224
Res 0.113544 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.054845 constrained
Stress-tensor-Voigt (kbar): -18.15 -17.17 -8.71 -0.13 -0.47 -0.07
(Free)E + p*V (eV/cell) -117934.4332
Target enthalpy (eV/cell) -117982.9974
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.894 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.736 1.847 -0.026 1.648 1.879 1.648 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.759 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.768 1.809 -0.021 1.715 1.799 1.728 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.761 1.845 -0.029 1.657 1.872 1.674 -0.082 -0.125 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.784 1.876 -0.047 1.704 1.795 1.729 -0.096 -0.108 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.897 1.632 -0.081 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.789 -0.011 1.716 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.678 1.881 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.620 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.787 1.795 -0.013 1.683 1.847 1.715 -0.079 -0.101 -0.085
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.042 1.758 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.798 1.872 -0.047 1.723 1.805 1.728 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.745 1.762 1.752 -0.099 -0.109 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.040 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.046 1.741 1.817 1.729 -0.107 -0.113 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.813 1.855 -0.041 1.761 1.753 1.760 -0.103 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.152 0.359 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.321 0.248 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.164 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.009 0.234 0.181 0.205
16 11.134 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.241 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.116 0.302 0.258 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.223
21 11.139 0.331 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.145 0.119 0.391 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.242 0.231
23 11.140 0.335 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.151 0.432 0.210 1.971 1.986 1.971 1.981 1.969 0.009
0.004 0.002 0.006 0.011 0.212 0.165 0.223
37 11.190 0.278 0.290 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.343 0.239 1.976 1.978 1.973 1.976 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.179 0.362 0.222 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.175 0.361 0.221 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.179 0.367 0.221 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.168 0.331 0.243 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.169 0.340 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.477 0.034 0.174 0.280 0.154 0.122 0.061 0.141
0.153 0.129 0.113 0.142 0.158
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 54. Mean atomic displacement = 0.0022
* Maximum dynamic memory allocated = 1662 MB
siesta: ==============================
Begin CG move = 145
==============================
outcoor: Atomic coordinates (fractional):
0.48534546 0.42058880 0.37795075 1 1 O
0.48178701 0.91927575 0.37378318 1 2 O
0.98566534 0.15448577 0.38214473 1 3 O
0.99098354 0.64666832 0.37425756 1 4 O
0.65322133 0.16902057 0.37598114 1 5 O
0.64302037 0.67578245 0.38243726 1 6 O
0.82668719 0.42410668 0.38160429 1 7 O
0.82089925 0.91083609 0.37619068 1 8 O
0.14441370 0.43153479 0.37577891 1 9 O
0.14997699 0.91096469 0.37557478 1 10 O
0.31520917 0.17068202 0.37590959 1 11 O
0.30647907 0.66139230 0.37604428 1 12 O
0.65196557 0.33778757 0.36808960 2 13 Zn
0.65071268 0.83599503 0.36588709 2 14 Zn
0.99437437 0.31993097 0.38427566 2 15 Zn
0.98471951 0.82722977 0.36543881 2 16 Zn
0.31810375 0.33842697 0.36721916 2 17 Zn
0.31771241 0.82998911 0.36562800 2 18 Zn
0.48396173 0.08812753 0.36566651 2 19 Zn
0.48561408 0.58738231 0.36790763 2 20 Zn
0.15152394 0.07899316 0.36752970 2 21 Zn
-0.06929647 0.49361925 0.34873668 2 22 Zn
0.81839009 0.07941069 0.36769464 2 23 Zn
0.80714488 0.59719974 0.39056566 2 24 Zn
0.64546023 0.33376579 0.32454008 1 25 O
0.65309023 0.83004621 0.32294608 1 26 O
0.97917019 0.34323609 0.32438495 1 27 O
0.98457344 0.83415164 0.32258263 1 28 O
0.31798166 0.33663253 0.32364545 1 29 O
0.31525124 0.82999389 0.32227940 1 30 O
0.48372261 0.08312697 0.32201373 1 31 O
0.48481293 0.58664899 0.32408653 1 32 O
0.14981802 0.08824729 0.32344168 1 33 O
0.14677894 0.58156374 0.32677439 1 34 O
0.81872280 0.08751621 0.32356409 1 35 O
0.82349415 0.57665292 0.31948392 1 36 O
0.80597251 0.40320843 0.30698338 2 37 Zn
0.81726175 0.92090757 0.30960816 2 38 Zn
0.15122535 0.41263550 0.30935414 2 39 Zn
0.15136569 0.92135758 0.30959326 2 40 Zn
0.48358937 0.42060205 0.30969987 2 41 Zn
0.48441774 0.91334203 0.30961694 2 42 Zn
0.65052839 0.16885108 0.30929235 2 43 Zn
0.65250751 0.66312608 0.30915731 2 44 Zn
0.31774249 0.17052584 0.30921062 2 45 Zn
0.31718732 0.66329685 0.30910365 2 46 Zn
0.98415344 0.17218213 0.30968340 2 47 Zn
0.98528507 0.67185082 0.30754879 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15964433 0.58501599 0.36635301 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 146
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.2071 D
Electric field for dipole correction = 0.000000 -0.000000 0.001992 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9120 -117982.8957 -117982.9805 0.0094 -5.0666
Dipole moment in unit cell = -0.0000 0.0000 -6.6569 D
Electric field for dipole correction = 0.000000 -0.000000 0.001840 Ry/Bohr/e
siesta: 2 -117982.9881 -117982.9143 -117982.9990 0.0817 -5.0808
Dipole moment in unit cell = -0.0000 0.0000 -7.1930 D
Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e
siesta: 3 -117982.9117 -117982.8965 -117982.9888 0.0090 -5.0672
Dipole moment in unit cell = -0.0000 0.0000 -7.1898 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 4 -117982.9117 -117982.8970 -117982.9820 0.0088 -5.0671
Dipole moment in unit cell = -0.0000 0.0000 -7.2040 D
Electric field for dipole correction = 0.000000 -0.000000 0.001991 Ry/Bohr/e
siesta: 5 -117982.9116 -117982.9003 -117982.9854 0.0067 -5.0631
Dipole moment in unit cell = -0.0000 0.0000 -7.1985 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 6 -117982.9116 -117982.9034 -117982.9883 0.0048 -5.0621
Dipole moment in unit cell = -0.0000 0.0000 -7.1963 D
Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e
siesta: 7 -117982.9117 -117982.9040 -117982.9888 0.0045 -5.0625
Dipole moment in unit cell = -0.0000 0.0000 -7.1834 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 8 -117982.9118 -117982.9081 -117982.9929 0.0022 -5.0641
Dipole moment in unit cell = -0.0000 0.0000 -7.1823 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 9 -117982.9118 -117982.9091 -117982.9940 0.0015 -5.0644
Dipole moment in unit cell = -0.0000 0.0000 -7.1825 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 10 -117982.9118 -117982.9095 -117982.9944 0.0012 -5.0644
Dipole moment in unit cell = -0.0000 0.0000 -7.1847 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 11 -117982.9117 -117982.9110 -117982.9958 0.0005 -5.0648
Dipole moment in unit cell = -0.0000 0.0000 -7.1912 D
Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e
siesta: 12 -117982.9117 -117982.9111 -117982.9961 0.0003 -5.0643
Dipole moment in unit cell = -0.0000 0.0000 -7.1883 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9112
siesta: Atomic forces (eV/Ang):
1 -0.006845 0.002768 -0.000850
2 0.005386 -0.002061 0.006196
3 0.003863 0.025137 -0.001436
4 0.008007 0.001019 -0.006753
5 -0.000434 -0.007622 -0.003479
6 -0.044570 0.020154 -0.013193
7 -0.009670 0.001662 0.007306
8 -0.001292 0.000218 0.001871
9 0.009666 0.010930 -0.002563
10 0.001442 0.004759 0.002968
11 -0.001784 0.000688 -0.003274
12 0.009110 0.014129 0.005298
13 0.005802 0.003208 0.004005
14 -0.006426 -0.006863 0.004390
15 0.003293 -0.043112 0.000198
16 -0.000744 0.002088 0.000814
17 0.004451 -0.004767 0.010290
18 -0.000684 -0.004777 0.030948
19 0.001924 0.000665 0.008702
20 -0.012402 0.005743 0.007595
21 -0.002360 -0.007650 0.005822
22 0.010187 -0.013905 0.020344
23 -0.000167 0.000178 0.000205
24 0.045677 -0.025198 -0.028261
25 0.011185 0.007113 0.001940
26 0.000192 -0.004388 0.000713
27 0.002089 0.003340 0.007345
28 0.001370 -0.005138 -0.007563
29 -0.000215 0.006943 -0.005665
30 0.000027 0.003840 0.003394
31 -0.002307 0.000489 -0.000346
32 -0.003629 0.001695 0.000752
33 0.000510 -0.004729 -0.000094
34 0.001829 0.003640 0.008047
35 -0.000421 -0.001093 0.000961
36 -0.010851 0.006543 -0.013399
37 -0.014404 0.005802 -0.002533
38 0.002994 -0.000632 0.005108
39 0.004663 -0.004735 0.003034
40 0.001844 -0.003360 0.003168
41 -0.005847 0.001820 0.001415
42 -0.005863 0.002926 -0.002445
43 0.000409 0.005367 -0.000524
44 -0.005212 0.006444 -0.002274
45 0.002977 -0.005682 -0.002368
46 -0.005210 -0.002841 -0.001290
47 -0.003909 0.005145 -0.001021
48 -0.007460 -0.002710 0.005731
49 -0.030555 -0.091999 -0.745562
50 0.010039 0.028581 0.285204
51 -0.011799 0.116686 0.426400
52 -0.021020 0.028455 0.252838
53 0.035929 0.062537 0.403347
54 0.012724 -0.034979 0.231536
55 0.058706 0.126852 0.564820
56 0.011899 -0.063815 0.514371
57 -0.017648 0.169642 0.641140
58 0.159923 -0.015686 0.066540
59 -0.038887 0.100265 0.492966
60 -0.121503 -0.160072 0.674912
61 -0.021418 0.015872 0.094614
62 -0.093211 0.088932 0.130401
63 -0.016529 0.007581 0.154479
64 0.055182 0.068477 0.021228
65 0.043704 0.020498 0.105502
66 0.054261 0.039141 -0.083032
67 0.052455 -0.119162 -0.085710
68 0.013614 0.051053 0.006320
69 0.037115 -0.120131 -0.148251
70 0.009325 0.096330 -0.064843
71 -0.112411 -0.124940 -0.231217
72 -0.021139 -0.010951 -0.007411
73 0.008317 0.009820 -0.050960
74 0.021405 -0.006141 0.005254
75 0.003595 0.008633 -0.057163
76 -0.004514 0.007777 -0.029347
77 -0.007073 0.007938 -0.056921
78 -0.008931 0.000510 -0.011440
79 -0.007367 0.021511 0.012799
80 -0.006188 -0.017728 0.005123
81 0.001171 0.024711 0.028032
82 -0.001101 -0.017659 0.012389
83 0.003974 0.017280 0.011068
84 0.007959 -0.008685 -0.007816
85 0.000614 0.020778 0.097455
86 0.003164 0.045421 0.072594
87 0.002194 0.029339 0.110846
88 0.004978 0.040574 0.089619
89 -0.004979 0.023459 0.108380
90 -0.010761 0.047122 0.105282
91 0.007483 -0.020391 -0.109439
92 0.002777 -0.010706 -0.101758
93 -0.006467 -0.024097 -0.116572
94 -0.007104 -0.014746 -0.101445
95 -0.001694 -0.019429 -0.107308
96 0.003969 -0.006737 -0.093958
97 -0.000971 0.024812 0.151702
98 -0.001081 0.019142 0.156494
99 -0.000357 0.026912 0.155781
100 -0.000213 0.019746 0.159667
101 0.001886 0.024251 0.152075
102 0.002821 0.017795 0.157510
103 0.003263 -0.015992 0.019009
104 0.003820 -0.018827 0.012512
105 -0.001023 -0.016582 0.013331
106 -0.001655 -0.019154 0.009109
107 -0.002125 -0.015068 0.017177
108 -0.001096 -0.018128 0.015660
109 0.000080 -0.172027 -0.166870
110 -0.000186 -0.168703 -0.170287
111 0.001493 -0.170494 -0.167980
112 0.001295 -0.167650 -0.171317
113 -0.002577 -0.170540 -0.168757
114 -0.001848 -0.167908 -0.172239
115 0.000162 0.067395 -0.204605
116 -0.001459 0.072287 -0.203564
117 -0.002021 0.066633 -0.201700
118 -0.001619 0.070659 -0.202827
119 0.001647 0.064786 -0.203732
120 0.001257 0.071447 -0.202170
121 -0.000153 0.067924 -0.342195
122 -0.000123 0.065995 -0.339032
123 0.000565 0.069031 -0.336138
124 0.000597 0.066777 -0.335524
125 -0.000465 0.067225 -0.349676
126 -0.000271 0.064806 -0.350160
127 -0.000055 -0.030026 -0.205710
128 0.000087 -0.030694 -0.207919
129 0.000115 -0.030787 -0.210622
130 -0.000019 -0.031075 -0.210155
131 -0.000059 -0.028888 -0.197363
132 -0.000137 -0.028956 -0.196342
133 -0.012681 -0.015092 0.006895
----------------------------------------
Tot 0.027261 0.071942 -0.915426
----------------------------------------
Max 0.745562
Res 0.113531 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.045677 constrained
Stress-tensor-Voigt (kbar): -18.16 -17.13 -8.70 -0.12 -0.46 -0.10
(Free)E + p*V (eV/cell) -117934.4908
Target enthalpy (eV/cell) -117982.9961
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.736 1.847 -0.026 1.648 1.878 1.648 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.631 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.768 1.809 -0.021 1.715 1.799 1.728 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.845 -0.029 1.659 1.871 1.674 -0.082 -0.125 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.784 1.876 -0.047 1.703 1.795 1.728 -0.096 -0.108 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.897 1.632 -0.081 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.789 -0.011 1.716 1.834 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.678 1.880 1.626 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.619 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.787 1.795 -0.013 1.683 1.847 1.715 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.042 1.758 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.797 1.872 -0.047 1.723 1.805 1.728 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.746 1.761 1.752 -0.099 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.046 1.742 1.817 1.730 -0.107 -0.112 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.152 0.360 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.321 0.247 1.960 1.971 1.962 1.972 1.957 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.163 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.010 0.234 0.181 0.205
16 11.134 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.116 0.302 0.257 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.145 0.120 0.390 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.241 0.230
23 11.140 0.335 0.239 1.950 1.974 1.967 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.231 0.234 0.225
24 11.150 0.431 0.211 1.971 1.986 1.971 1.981 1.969 0.009
0.004 0.002 0.006 0.011 0.212 0.165 0.222
37 11.190 0.278 0.290 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.365 0.220 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.344 0.238 1.976 1.978 1.973 1.976 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.179 0.363 0.221 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.175 0.362 0.221 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.372 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.180 0.368 0.221 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.167 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.331 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.170 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.478 0.034 0.174 0.280 0.155 0.122 0.061 0.141
0.153 0.129 0.113 0.142 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1665 MB
siesta: ==============================
Begin CG move = 146
==============================
outcoor: Atomic coordinates (fractional):
0.48532439 0.42058822 0.37794966 1 1 O
0.48175568 0.91927502 0.37377915 1 2 O
0.98567701 0.15450493 0.38214257 1 3 O
0.99101639 0.64667919 0.37425800 1 4 O
0.65321677 0.16900185 0.37598194 1 5 O
0.64294121 0.67582464 0.38242968 1 6 O
0.82666029 0.42409703 0.38158656 1 7 O
0.82089997 0.91083261 0.37618689 1 8 O
0.14442203 0.43151657 0.37577532 1 9 O
0.15002430 0.91097116 0.37557557 1 10 O
0.31521343 0.17066501 0.37590671 1 11 O
0.30647183 0.66141135 0.37603559 1 12 O
0.65194459 0.33778562 0.36808459 2 13 Zn
0.65069050 0.83602777 0.36588689 2 14 Zn
0.99437270 0.31989065 0.38428180 2 15 Zn
0.98473836 0.82724264 0.36543928 2 16 Zn
0.31811779 0.33841254 0.36722261 2 17 Zn
0.31769855 0.82999031 0.36561214 2 18 Zn
0.48397202 0.08812387 0.36566951 2 19 Zn
0.48557913 0.58738869 0.36791034 2 20 Zn
0.15151127 0.07897848 0.36753217 2 21 Zn
-0.06925196 0.49353121 0.34873990 2 22 Zn
0.81839140 0.07940906 0.36769383 2 23 Zn
0.80721158 0.59717411 0.39054705 2 24 Zn
0.64545428 0.33374974 0.32453705 1 25 O
0.65308568 0.83005040 0.32294662 1 26 O
0.97917224 0.34320018 0.32437403 1 27 O
0.98457875 0.83420360 0.32258218 1 28 O
0.31795880 0.33663090 0.32364612 1 29 O
0.31524542 0.82996713 0.32224475 1 30 O
0.48372638 0.08312141 0.32201706 1 31 O
0.48481873 0.58664021 0.32408981 1 32 O
0.14981500 0.08825635 0.32344609 1 33 O
0.14680221 0.58156611 0.32677342 1 34 O
0.81872602 0.08752510 0.32356699 1 35 O
0.82352153 0.57664381 0.31948274 1 36 O
0.80594487 0.40320654 0.30697852 2 37 Zn
0.81725581 0.92091558 0.30961169 2 38 Zn
0.15124229 0.41264067 0.30935161 2 39 Zn
0.15137072 0.92136292 0.30958895 2 40 Zn
0.48358143 0.42059515 0.30970349 2 41 Zn
0.48441660 0.91334766 0.30961242 2 42 Zn
0.65052022 0.16884246 0.30929268 2 43 Zn
0.65250488 0.66312383 0.30916211 2 44 Zn
0.31774488 0.17052757 0.30921177 2 45 Zn
0.31719406 0.66327054 0.30908852 2 46 Zn
0.98416150 0.17216615 0.30968135 2 47 Zn
0.98527977 0.67187086 0.30755509 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15964247 0.58499337 0.36635047 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 147
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 0.0000 -7.1808 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.9118 -117982.9158 -117983.0006 0.0098 -5.0640
Dipole moment in unit cell = -0.0000 0.0000 -7.3356 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 2 -117982.9182 -117982.9099 -117982.9948 0.0420 -5.0522
Dipole moment in unit cell = -0.0000 0.0000 -7.1879 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 3 -117982.9119 -117982.9155 -117982.9976 0.0092 -5.0636
Dipole moment in unit cell = -0.0000 0.0000 -7.1857 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 4 -117982.9119 -117982.9154 -117983.0002 0.0089 -5.0640
Dipole moment in unit cell = -0.0000 0.0000 -7.1776 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 5 -117982.9117 -117982.9144 -117982.9993 0.0064 -5.0657
Dipole moment in unit cell = -0.0000 0.0000 -7.1821 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 6 -117982.9118 -117982.9128 -117982.9978 0.0025 -5.0661
Dipole moment in unit cell = -0.0000 0.0000 -7.1868 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 7 -117982.9118 -117982.9124 -117982.9974 0.0015 -5.0655
Dipole moment in unit cell = -0.0000 0.0000 -7.1887 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 8 -117982.9117 -117982.9121 -117982.9970 0.0008 -5.0648
Dipole moment in unit cell = -0.0000 0.0000 -7.1898 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 9 -117982.9117 -117982.9119 -117982.9968 0.0005 -5.0645
Dipole moment in unit cell = -0.0000 0.0000 -7.1882 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 10 -117982.9117 -117982.9119 -117982.9968 0.0005 -5.0647
Dipole moment in unit cell = -0.0000 0.0000 -7.1875 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: E_KS(eV) = -117982.9118
siesta: Atomic forces (eV/Ang):
1 -0.004160 0.003352 -0.000425
2 0.004740 -0.001981 0.007581
3 0.001758 0.017274 -0.001032
4 0.007054 0.001146 -0.006386
5 0.000316 -0.003915 -0.003410
6 -0.025929 0.010759 -0.006535
7 -0.007292 -0.002880 0.011236
8 -0.000750 -0.000255 0.002384
9 0.005472 0.009607 -0.001475
10 -0.003435 0.001983 0.003867
11 -0.002479 0.001294 -0.002727
12 0.004944 0.012615 0.007250
13 0.005619 0.000799 0.004798
14 -0.003262 -0.008609 0.003537
15 0.006120 -0.028172 -0.002452
16 -0.000910 0.002216 0.000585
17 0.002199 -0.004381 0.002784
18 0.002484 -0.005890 0.032411
19 0.000199 0.000915 0.006973
20 -0.006754 0.006166 0.007472
21 0.000339 -0.003808 0.004515
22 0.004339 -0.002100 0.008363
23 0.000568 0.000751 0.000797
24 0.021610 -0.008108 -0.022702
25 0.011006 0.007119 0.002874
26 0.000454 -0.004456 0.000173
27 0.001259 0.005102 0.008820
28 0.001027 -0.009274 -0.006828
29 0.002763 0.006234 -0.004600
30 -0.000714 0.005558 0.010685
31 -0.003259 0.000885 -0.001101
32 -0.004783 0.002254 -0.000708
33 0.001879 -0.006193 -0.000910
34 0.000307 0.003260 0.007233
35 -0.001056 -0.001455 0.000668
36 -0.010526 0.004555 -0.010309
37 -0.008221 0.005530 0.003758
38 0.003921 -0.002519 0.001713
39 -0.001692 -0.006366 0.005014
40 0.001255 -0.000886 0.005405
41 -0.005860 0.002500 -0.000625
42 -0.004633 0.003194 -0.000601
43 0.001448 0.004319 -0.001359
44 -0.003399 0.006268 -0.003316
45 0.002691 -0.006605 -0.002449
46 -0.003938 -0.001464 0.004928
47 -0.005828 0.007639 -0.001523
48 -0.006410 -0.003693 0.004486
49 -0.030361 -0.091895 -0.748074
50 0.009959 0.028660 0.285747
51 -0.011735 0.116692 0.425257
52 -0.021031 0.028425 0.251051
53 0.035935 0.062317 0.403772
54 0.012804 -0.034878 0.229792
55 0.058603 0.126959 0.564652
56 0.011782 -0.063787 0.514927
57 -0.017707 0.169686 0.640266
58 0.160071 -0.015508 0.068194
59 -0.038704 0.100332 0.492936
60 -0.121502 -0.160211 0.672013
61 -0.021361 0.015549 0.094790
62 -0.092992 0.089380 0.130851
63 -0.016449 0.007394 0.154413
64 0.055668 0.068125 0.021171
65 0.043577 0.020327 0.105470
66 0.053574 0.039103 -0.083197
67 0.052511 -0.118997 -0.085553
68 0.013575 0.051537 0.005981
69 0.037194 -0.120121 -0.148120
70 0.009175 0.096249 -0.064591
71 -0.112684 -0.124924 -0.231299
72 -0.020948 -0.010978 -0.007146
73 0.008242 0.009825 -0.051154
74 0.021326 -0.006208 0.005045
75 0.003641 0.008739 -0.057312
76 -0.004459 0.007676 -0.029547
77 -0.007003 0.008011 -0.057208
78 -0.008874 0.000418 -0.011702
79 -0.007282 0.021456 0.012650
80 -0.006126 -0.017743 0.004909
81 0.001162 0.024678 0.027875
82 -0.001211 -0.017570 0.012025
83 0.003860 0.017260 0.010952
84 0.008022 -0.008630 -0.008070
85 0.000616 0.020753 0.097569
86 0.003169 0.045455 0.072764
87 0.002161 0.029327 0.110887
88 0.004960 0.040575 0.089741
89 -0.004947 0.023463 0.108410
90 -0.010750 0.047166 0.105375
91 0.007489 -0.020373 -0.109350
92 0.002708 -0.010737 -0.101608
93 -0.006461 -0.024052 -0.116493
94 -0.007075 -0.014787 -0.101361
95 -0.001702 -0.019391 -0.107267
96 0.004008 -0.006749 -0.093861
97 -0.000951 0.024809 0.151652
98 -0.001068 0.019125 0.156449
99 -0.000357 0.026894 0.155747
100 -0.000210 0.019732 0.159580
101 0.001878 0.024226 0.152043
102 0.002824 0.017757 0.157442
103 0.003266 -0.015994 0.018954
104 0.003813 -0.018801 0.012465
105 -0.001032 -0.016576 0.013309
106 -0.001650 -0.019130 0.009087
107 -0.002118 -0.015063 0.017143
108 -0.001085 -0.018093 0.015626
109 0.000080 -0.172025 -0.166850
110 -0.000182 -0.168693 -0.170262
111 0.001491 -0.170490 -0.167950
112 0.001286 -0.167637 -0.171273
113 -0.002577 -0.170537 -0.168737
114 -0.001845 -0.167894 -0.172191
115 0.000158 0.067397 -0.204587
116 -0.001461 0.072283 -0.203530
117 -0.002017 0.066636 -0.201693
118 -0.001614 0.070652 -0.202800
119 0.001648 0.064785 -0.203722
120 0.001257 0.071445 -0.202144
121 -0.000152 0.067887 -0.342394
122 -0.000125 0.065956 -0.339235
123 0.000564 0.069004 -0.336339
124 0.000599 0.066731 -0.335725
125 -0.000465 0.067178 -0.349879
126 -0.000277 0.064771 -0.350359
127 -0.000056 -0.029992 -0.205473
128 0.000087 -0.030662 -0.207682
129 0.000116 -0.030754 -0.210386
130 -0.000019 -0.031043 -0.209920
131 -0.000059 -0.028854 -0.197127
132 -0.000137 -0.028924 -0.196107
133 -0.007244 -0.011094 0.006271
----------------------------------------
Tot 0.027273 0.093295 -0.905183
----------------------------------------
Max 0.748074
Res 0.113427 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.032411 constrained
Stress-tensor-Voigt (kbar): -18.15 -17.14 -8.70 -0.12 -0.47 -0.09
(Free)E + p*V (eV/cell) -117934.4769
Target enthalpy (eV/cell) -117982.9967
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.752 1.849 -0.027 1.633 1.893 1.671 -0.077 -0.140 -0.079
0.007 0.006 0.004 0.006 0.006
2 6.736 1.847 -0.026 1.648 1.878 1.648 -0.078 -0.133 -0.076
0.006 0.006 0.003 0.006 0.007
3 6.758 1.849 -0.029 1.651 1.913 1.632 -0.071 -0.134 -0.080
0.007 0.005 0.004 0.005 0.007
4 6.768 1.809 -0.021 1.715 1.799 1.728 -0.096 -0.097 -0.095
0.007 0.006 0.004 0.003 0.005
5 6.736 1.851 -0.027 1.655 1.894 1.624 -0.077 -0.136 -0.075
0.006 0.006 0.003 0.006 0.006
6 6.762 1.845 -0.029 1.658 1.872 1.674 -0.082 -0.125 -0.078
0.007 0.005 0.004 0.005 0.006
7 6.784 1.876 -0.047 1.703 1.795 1.728 -0.096 -0.108 -0.099
0.007 0.006 0.005 0.006 0.008
8 6.752 1.852 -0.029 1.666 1.897 1.632 -0.081 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
9 6.765 1.789 -0.011 1.716 1.833 1.687 -0.088 -0.099 -0.087
0.003 0.004 0.003 0.005 0.008
10 6.744 1.846 -0.025 1.678 1.881 1.625 -0.079 -0.136 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.736 1.850 -0.026 1.656 1.899 1.619 -0.076 -0.138 -0.077
0.006 0.006 0.003 0.006 0.007
12 6.787 1.795 -0.013 1.683 1.847 1.715 -0.079 -0.101 -0.086
0.007 0.005 0.004 0.005 0.004
25 6.803 1.860 -0.042 1.758 1.747 1.750 -0.101 -0.107 -0.097
0.007 0.008 0.006 0.008 0.006
26 6.797 1.861 -0.042 1.744 1.751 1.756 -0.099 -0.107 -0.101
0.006 0.007 0.005 0.008 0.007
27 6.798 1.872 -0.047 1.723 1.805 1.728 -0.104 -0.116 -0.096
0.009 0.006 0.007 0.006 0.006
28 6.807 1.858 -0.041 1.748 1.760 1.759 -0.098 -0.109 -0.103
0.006 0.008 0.005 0.008 0.007
29 6.806 1.858 -0.041 1.753 1.759 1.751 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
30 6.801 1.857 -0.040 1.746 1.761 1.752 -0.099 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
31 6.795 1.860 -0.040 1.750 1.748 1.750 -0.100 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.801 1.857 -0.040 1.751 1.763 1.741 -0.100 -0.108 -0.097
0.007 0.007 0.006 0.008 0.006
33 6.792 1.860 -0.041 1.746 1.755 1.740 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
34 6.776 1.821 -0.025 1.773 1.712 1.761 -0.102 -0.086 -0.106
0.006 0.004 0.007 0.005 0.006
35 6.792 1.860 -0.040 1.745 1.755 1.743 -0.097 -0.107 -0.098
0.006 0.007 0.005 0.007 0.006
36 6.814 1.859 -0.046 1.742 1.817 1.730 -0.107 -0.112 -0.102
0.007 0.006 0.006 0.006 0.008
49 6.839 1.857 -0.046 1.780 1.759 1.773 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.820 1.855 -0.042 1.767 1.751 1.768 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.820 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.818 1.855 -0.042 1.765 1.754 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
54 6.819 1.855 -0.042 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.755 1.757 1.761 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.815 1.855 -0.041 1.757 1.763 1.759 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
57 6.809 1.856 -0.041 1.757 1.754 1.759 -0.101 -0.107 -0.101
0.006 0.007 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.770 1.758 1.770 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.813 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.812 1.855 -0.041 1.761 1.753 1.760 -0.102 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.152 0.360 0.222 1.966 1.978 1.968 1.979 1.960 0.009
0.007 0.009 0.007 0.009 0.229 0.227 0.222
14 11.139 0.321 0.247 1.960 1.971 1.962 1.972 1.956 0.010
0.009 0.011 0.010 0.010 0.227 0.239 0.233
15 11.164 0.415 0.226 1.967 1.982 1.968 1.989 1.964 0.011
0.006 0.004 0.003 0.010 0.234 0.181 0.205
16 11.134 0.326 0.243 1.955 1.979 1.965 1.975 1.968 0.010
0.007 0.010 0.008 0.010 0.216 0.230 0.232
17 11.136 0.332 0.240 1.963 1.976 1.967 1.979 1.959 0.010
0.008 0.010 0.007 0.010 0.224 0.228 0.223
18 11.116 0.302 0.257 1.953 1.977 1.963 1.974 1.961 0.011
0.008 0.011 0.008 0.010 0.221 0.230 0.228
19 11.135 0.328 0.244 1.952 1.975 1.960 1.973 1.957 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
20 11.132 0.319 0.245 1.971 1.976 1.972 1.977 1.952 0.009
0.007 0.010 0.007 0.010 0.224 0.231 0.222
21 11.139 0.332 0.242 1.947 1.974 1.966 1.973 1.964 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.224
22 11.145 0.120 0.390 1.975 1.976 1.980 1.975 1.977 0.006
0.007 0.005 0.005 0.006 0.252 0.241 0.230
23 11.140 0.335 0.239 1.950 1.974 1.966 1.974 1.963 0.010
0.009 0.011 0.008 0.011 0.230 0.234 0.225
24 11.151 0.431 0.211 1.971 1.986 1.971 1.981 1.969 0.009
0.004 0.002 0.006 0.011 0.212 0.165 0.222
37 11.190 0.278 0.290 1.977 1.979 1.969 1.976 1.973 0.004
0.004 0.006 0.005 0.006 0.237 0.243 0.243
38 11.181 0.365 0.221 1.973 1.978 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.344 0.238 1.976 1.978 1.973 1.976 1.976 0.005
0.005 0.008 0.006 0.006 0.224 0.223 0.242
40 11.179 0.362 0.221 1.972 1.978 1.972 1.980 1.975 0.006
0.006 0.008 0.005 0.006 0.233 0.225 0.229
41 11.186 0.357 0.227 1.976 1.977 1.974 1.979 1.973 0.006
0.006 0.007 0.005 0.006 0.232 0.227 0.235
42 11.175 0.361 0.221 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.231 0.223 0.230
43 11.193 0.371 0.220 1.974 1.978 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.232 0.224 0.237
44 11.185 0.374 0.214 1.975 1.979 1.974 1.979 1.971 0.007
0.005 0.008 0.006 0.007 0.231 0.227 0.229
45 11.188 0.375 0.216 1.974 1.978 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.232 0.222 0.234
46 11.179 0.368 0.221 1.978 1.978 1.972 1.977 1.973 0.006
0.006 0.009 0.007 0.006 0.234 0.219 0.227
47 11.204 0.387 0.211 1.973 1.980 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.225 0.229 0.239
48 11.167 0.330 0.244 1.977 1.977 1.972 1.979 1.974 0.006
0.006 0.007 0.006 0.005 0.238 0.224 0.222
61 11.172 0.333 0.236 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.229 0.233
62 11.157 0.319 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.225 0.233
63 11.166 0.328 0.238 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
64 11.173 0.330 0.238 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.234
65 11.171 0.332 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.174 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.234
67 11.173 0.342 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.170 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.230
69 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
70 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.178 0.338 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.229
72 11.172 0.343 0.230 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.139 0.477 0.034 0.174 0.280 0.155 0.122 0.061 0.141
0.153 0.129 0.113 0.142 0.158
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1667 MB
outcoor: Relaxed atomic coordinates (fractional):
0.48532439 0.42058822 0.37794966 1 1 O
0.48175568 0.91927502 0.37377915 1 2 O
0.98567701 0.15450493 0.38214257 1 3 O
0.99101639 0.64667919 0.37425800 1 4 O
0.65321677 0.16900185 0.37598194 1 5 O
0.64294121 0.67582464 0.38242968 1 6 O
0.82666029 0.42409703 0.38158656 1 7 O
0.82089997 0.91083261 0.37618689 1 8 O
0.14442203 0.43151657 0.37577532 1 9 O
0.15002430 0.91097116 0.37557557 1 10 O
0.31521343 0.17066501 0.37590671 1 11 O
0.30647183 0.66141135 0.37603559 1 12 O
0.65194459 0.33778562 0.36808459 2 13 Zn
0.65069050 0.83602777 0.36588689 2 14 Zn
0.99437270 0.31989065 0.38428180 2 15 Zn
0.98473836 0.82724264 0.36543928 2 16 Zn
0.31811779 0.33841254 0.36722261 2 17 Zn
0.31769855 0.82999031 0.36561214 2 18 Zn
0.48397202 0.08812387 0.36566951 2 19 Zn
0.48557913 0.58738869 0.36791034 2 20 Zn
0.15151127 0.07897848 0.36753217 2 21 Zn
-0.06925196 0.49353121 0.34873990 2 22 Zn
0.81839140 0.07940906 0.36769383 2 23 Zn
0.80721158 0.59717411 0.39054705 2 24 Zn
0.64545428 0.33374974 0.32453705 1 25 O
0.65308568 0.83005040 0.32294662 1 26 O
0.97917224 0.34320018 0.32437403 1 27 O
0.98457875 0.83420360 0.32258218 1 28 O
0.31795880 0.33663090 0.32364612 1 29 O
0.31524542 0.82996713 0.32224475 1 30 O
0.48372638 0.08312141 0.32201706 1 31 O
0.48481873 0.58664021 0.32408981 1 32 O
0.14981500 0.08825635 0.32344609 1 33 O
0.14680221 0.58156611 0.32677342 1 34 O
0.81872602 0.08752510 0.32356699 1 35 O
0.82352153 0.57664381 0.31948274 1 36 O
0.80594487 0.40320654 0.30697852 2 37 Zn
0.81725581 0.92091558 0.30961169 2 38 Zn
0.15124229 0.41264067 0.30935161 2 39 Zn
0.15137072 0.92136292 0.30958895 2 40 Zn
0.48358143 0.42059515 0.30970349 2 41 Zn
0.48441660 0.91334766 0.30961242 2 42 Zn
0.65052022 0.16884246 0.30929268 2 43 Zn
0.65250488 0.66312383 0.30916211 2 44 Zn
0.31774488 0.17052757 0.30921177 2 45 Zn
0.31719406 0.66327054 0.30908852 2 46 Zn
0.98416150 0.17216615 0.30968135 2 47 Zn
0.98527977 0.67187086 0.30755509 2 48 Zn
0.81770449 0.41979898 0.26738811 1 49 O
0.81770047 0.91981995 0.26739269 1 50 O
0.15103262 0.41981411 0.26738434 1 51 O
0.15101920 0.91979804 0.26738546 1 52 O
0.48434681 0.41977865 0.26739505 1 53 O
0.48435429 0.91978456 0.26739562 1 54 O
0.65106106 0.17119090 0.26598039 1 55 O
0.65103845 0.67116467 0.26596033 1 56 O
0.98440000 0.17127269 0.26620172 1 57 O
0.98439024 0.67128466 0.26616487 1 58 O
0.31770592 0.17118889 0.26600145 1 59 O
0.31770029 0.67120133 0.26603591 1 60 O
0.81785604 0.08585028 0.25318465 2 61 Zn
0.81782626 0.58584536 0.25317597 2 62 Zn
0.48436129 0.08572978 0.25317119 2 63 Zn
0.48433814 0.58573550 0.25317118 2 64 Zn
0.15089631 0.08587663 0.25318598 2 65 Zn
0.15093456 0.58587068 0.25318250 2 66 Zn
0.31770291 0.33905248 0.25287577 2 67 Zn
0.31770080 0.83904706 0.25288041 2 68 Zn
0.98434679 0.33899844 0.25288698 2 69 Zn
0.98434394 0.83898309 0.25288924 2 70 Zn
0.65102127 0.33907182 0.25287449 2 71 Zn
0.65102520 0.83903062 0.25287686 2 72 Zn
0.81773622 0.08291934 0.21197944 1 73 O
0.81774619 0.58291281 0.21196733 1 74 O
0.48435519 0.08289726 0.21195359 1 75 O
0.48433033 0.58290517 0.21195140 1 76 O
0.15099315 0.08292207 0.21198131 1 77 O
0.15100162 0.58293520 0.21198228 1 78 O
0.31768553 0.34255540 0.21108109 1 79 O
0.31769460 0.84256000 0.21108650 1 80 O
0.98436870 0.34252698 0.21110121 1 81 O
0.98436541 0.84253534 0.21109754 1 82 O
0.65102584 0.34257251 0.21107718 1 83 O
0.65102916 0.84259429 0.21107191 1 84 O
0.98436805 0.17160526 0.20047372 2 85 Zn
0.98436924 0.67160923 0.20047100 2 86 Zn
0.31770246 0.17159840 0.20048044 2 87 Zn
0.31770266 0.67160772 0.20047832 2 88 Zn
0.65104576 0.17160304 0.20048609 2 89 Zn
0.65104372 0.67160307 0.20048718 2 90 Zn
0.15102567 0.42094907 0.19480246 2 91 Zn
0.15103192 0.92095083 0.19480859 2 92 Zn
0.81770908 0.42094306 0.19480601 2 93 Zn
0.81770982 0.92095751 0.19480539 2 94 Zn
0.48437366 0.42094667 0.19480358 2 95 Zn
0.48436878 0.92094669 0.19479981 2 96 Zn
0.31769187 0.17258373 0.15972293 1 97 O
0.31768135 0.67258546 0.15972226 1 98 O
0.98438037 0.17257757 0.15971886 1 99 O
0.98437619 0.67258287 0.15971748 1 100 O
0.65104947 0.17258779 0.15972614 1 101 O
0.65104347 0.67258826 0.15972689 1 102 O
0.81770071 0.42553784 0.15223246 1 103 O
0.81770291 0.92554168 0.15223321 1 104 O
0.48437979 0.42553958 0.15222971 1 105 O
0.48437606 0.92554126 0.15222945 1 106 O
0.15103518 0.42552643 0.15223413 1 107 O
0.15103620 0.92552738 0.15223322 1 108 O
0.48437673 0.09774137 0.14492559 2 109 Zn
0.48437322 0.59773511 0.14492646 2 110 Zn
0.15104542 0.09772534 0.14492135 2 111 Zn
0.15104060 0.59772204 0.14492015 2 112 Zn
0.81770575 0.09773097 0.14492368 2 113 Zn
0.81770072 0.59773257 0.14492338 2 114 Zn
0.98437046 0.32780435 0.13893143 2 115 Zn
0.98437680 0.82780836 0.13893004 2 116 Zn
0.65104312 0.32780636 0.13893294 2 117 Zn
0.65104549 0.82780912 0.13893428 2 118 Zn
0.31770975 0.32781242 0.13893290 2 119 Zn
0.31771014 0.82781005 0.13893218 2 120 Zn
0.48437727 0.23824099 0.11619495 1 121 O
0.48437658 0.73824318 0.11619703 1 122 O
0.81770394 0.23823732 0.11619164 1 123 O
0.81769815 0.73823989 0.11619092 1 124 O
0.15104093 0.23823806 0.11619185 1 125 O
0.15103898 0.73823522 0.11619108 1 126 O
0.48437979 0.22657553 0.09619547 3 127 H
0.48436999 0.72658353 0.09619850 3 128 H
0.81769390 0.22660075 0.09619352 3 129 H
0.81768693 0.72660500 0.09619265 3 130 H
0.15103819 0.22659239 0.09618799 3 131 H
0.15103658 0.72658692 0.09618697 3 132 H
0.15964247 0.58499337 0.36635047 4 133 Al
coxmol: Writing XMOL coordinates into file pos-4.xyz
coceri: Writing CERIUS coordinates into file pos-4.xtl
Writing WFSX for COOP/COHP in pos-4.fullBZ.WFSX
writewave: Wave Functions Coefficients
Number of k-points = 5
Number of Spins = 1
Number of basis orbs = 1801
******
k-point = 1 -0.113669 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 1801
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 2 0.000000 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 1801
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 3 -0.113669 0.098441 0.000000
Spin component = 1
Num. wavefunctions = 1801
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 4 0.000000 0.098441 0.000000
Spin component = 1
Num. wavefunctions = 1801
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 5 0.113669 0.098441 0.000000
Spin component = 1
Num. wavefunctions = 1801
Use readwfsx utility to print wavefunction coefficients from WFSX file
siesta: PDOS info:
siesta: e1, e2, sigma, nhist: -15.00 eV 10.00 eV 0.10 eV 500
siesta: Program's energy decomposition (eV):
siesta: Ebs = -11956.590054
siesta: Eions = 140156.437305
siesta: Ena = 12217.978873
siesta: Ekin = 113809.895053
siesta: Enl = -83804.180116
siesta: DEna = -246.923451
siesta: DUscf = 52.752496
siesta: DUext = 0.076435
siesta: Exc = -19856.073758
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -117982.911698
siesta: Etot = -117982.911773
siesta: FreeEng = -117982.996699
siesta: Final energy (eV):
siesta: Band Struct. = -11956.590054
siesta: Kinetic = 113809.895053
siesta: Hartree = 2157192.358260
siesta: Ext. field = 0.076435
siesta: Exch.-corr. = -19856.073758
siesta: Ion-electron =-4414436.706911
siesta: Ion-ion = 2045307.539148
siesta: Ekinion = 0.000000
siesta: Total = -117982.911773
siesta: Atomic forces (eV/Ang):
siesta: 1 -0.004160 0.003352 -0.000425
siesta: 2 0.004740 -0.001981 0.007581
siesta: 3 0.001758 0.017274 -0.001032
siesta: 4 0.007054 0.001146 -0.006386
siesta: 5 0.000316 -0.003915 -0.003410
siesta: 6 -0.025929 0.010759 -0.006535
siesta: 7 -0.007292 -0.002880 0.011236
siesta: 8 -0.000750 -0.000255 0.002384
siesta: 9 0.005472 0.009607 -0.001475
siesta: 10 -0.003435 0.001983 0.003867
siesta: 11 -0.002479 0.001294 -0.002727
siesta: 12 0.004944 0.012615 0.007250
siesta: 13 0.005619 0.000799 0.004798
siesta: 14 -0.003262 -0.008609 0.003537
siesta: 15 0.006120 -0.028172 -0.002452
siesta: 16 -0.000910 0.002216 0.000585
siesta: 17 0.002199 -0.004381 0.002784
siesta: 18 0.002484 -0.005890 0.032411
siesta: 19 0.000199 0.000915 0.006973
siesta: 20 -0.006754 0.006166 0.007472
siesta: 21 0.000339 -0.003808 0.004515
siesta: 22 0.004339 -0.002100 0.008363
siesta: 23 0.000568 0.000751 0.000797
siesta: 24 0.021610 -0.008108 -0.022702
siesta: 25 0.011006 0.007119 0.002874
siesta: 26 0.000454 -0.004456 0.000173
siesta: 27 0.001259 0.005102 0.008820
siesta: 28 0.001027 -0.009274 -0.006828
siesta: 29 0.002763 0.006234 -0.004600
siesta: 30 -0.000714 0.005558 0.010685
siesta: 31 -0.003259 0.000885 -0.001101
siesta: 32 -0.004783 0.002254 -0.000708
siesta: 33 0.001879 -0.006193 -0.000910
siesta: 34 0.000307 0.003260 0.007233
siesta: 35 -0.001056 -0.001455 0.000668
siesta: 36 -0.010526 0.004555 -0.010309
siesta: 37 -0.008221 0.005530 0.003758
siesta: 38 0.003921 -0.002519 0.001713
siesta: 39 -0.001692 -0.006366 0.005014
siesta: 40 0.001255 -0.000886 0.005405
siesta: 41 -0.005860 0.002500 -0.000625
siesta: 42 -0.004633 0.003194 -0.000601
siesta: 43 0.001448 0.004319 -0.001359
siesta: 44 -0.003399 0.006268 -0.003316
siesta: 45 0.002691 -0.006605 -0.002449
siesta: 46 -0.003938 -0.001464 0.004928
siesta: 47 -0.005828 0.007639 -0.001523
siesta: 48 -0.006410 -0.003693 0.004486
siesta: 49 -0.030361 -0.091895 -0.748074
siesta: 50 0.009959 0.028660 0.285747
siesta: 51 -0.011735 0.116692 0.425257
siesta: 52 -0.021031 0.028425 0.251051
siesta: 53 0.035935 0.062317 0.403772
siesta: 54 0.012804 -0.034878 0.229792
siesta: 55 0.058603 0.126959 0.564652
siesta: 56 0.011782 -0.063787 0.514927
siesta: 57 -0.017707 0.169686 0.640266
siesta: 58 0.160071 -0.015508 0.068194
siesta: 59 -0.038704 0.100332 0.492936
siesta: 60 -0.121502 -0.160211 0.672013
siesta: 61 -0.021361 0.015549 0.094790
siesta: 62 -0.092992 0.089380 0.130851
siesta: 63 -0.016449 0.007394 0.154413
siesta: 64 0.055668 0.068125 0.021171
siesta: 65 0.043577 0.020327 0.105470
siesta: 66 0.053574 0.039103 -0.083197
siesta: 67 0.052511 -0.118997 -0.085553
siesta: 68 0.013575 0.051537 0.005981
siesta: 69 0.037194 -0.120121 -0.148120
siesta: 70 0.009175 0.096249 -0.064591
siesta: 71 -0.112684 -0.124924 -0.231299
siesta: 72 -0.020948 -0.010978 -0.007146
siesta: 73 0.008242 0.009825 -0.051154
siesta: 74 0.021326 -0.006208 0.005045
siesta: 75 0.003641 0.008739 -0.057312
siesta: 76 -0.004459 0.007676 -0.029547
siesta: 77 -0.007003 0.008011 -0.057208
siesta: 78 -0.008874 0.000418 -0.011702
siesta: 79 -0.007282 0.021456 0.012650
siesta: 80 -0.006126 -0.017743 0.004909
siesta: 81 0.001162 0.024678 0.027875
siesta: 82 -0.001211 -0.017570 0.012025
siesta: 83 0.003860 0.017260 0.010952
siesta: 84 0.008022 -0.008630 -0.008070
siesta: 85 0.000616 0.020753 0.097569
siesta: 86 0.003169 0.045455 0.072764
siesta: 87 0.002161 0.029327 0.110887
siesta: 88 0.004960 0.040575 0.089741
siesta: 89 -0.004947 0.023463 0.108410
siesta: 90 -0.010750 0.047166 0.105375
siesta: 91 0.007489 -0.020373 -0.109350
siesta: 92 0.002708 -0.010737 -0.101608
siesta: 93 -0.006461 -0.024052 -0.116493
siesta: 94 -0.007075 -0.014787 -0.101361
siesta: 95 -0.001702 -0.019391 -0.107267
siesta: 96 0.004008 -0.006749 -0.093861
siesta: 97 -0.000951 0.024809 0.151652
siesta: 98 -0.001068 0.019125 0.156449
siesta: 99 -0.000357 0.026894 0.155747
siesta: 100 -0.000210 0.019732 0.159580
siesta: 101 0.001878 0.024226 0.152043
siesta: 102 0.002824 0.017757 0.157442
siesta: 103 0.003266 -0.015994 0.018954
siesta: 104 0.003813 -0.018801 0.012465
siesta: 105 -0.001032 -0.016576 0.013309
siesta: 106 -0.001650 -0.019130 0.009087
siesta: 107 -0.002118 -0.015063 0.017143
siesta: 108 -0.001085 -0.018093 0.015626
siesta: 109 0.000080 -0.172025 -0.166850
siesta: 110 -0.000182 -0.168693 -0.170262
siesta: 111 0.001491 -0.170490 -0.167950
siesta: 112 0.001286 -0.167637 -0.171273
siesta: 113 -0.002577 -0.170537 -0.168737
siesta: 114 -0.001845 -0.167894 -0.172191
siesta: 115 0.000158 0.067397 -0.204587
siesta: 116 -0.001461 0.072283 -0.203530
siesta: 117 -0.002017 0.066636 -0.201693
siesta: 118 -0.001614 0.070652 -0.202800
siesta: 119 0.001648 0.064785 -0.203722
siesta: 120 0.001257 0.071445 -0.202144
siesta: 121 -0.000152 0.067887 -0.342394
siesta: 122 -0.000125 0.065956 -0.339235
siesta: 123 0.000564 0.069004 -0.336339
siesta: 124 0.000599 0.066731 -0.335725
siesta: 125 -0.000465 0.067178 -0.349879
siesta: 126 -0.000277 0.064771 -0.350359
siesta: 127 -0.000056 -0.029992 -0.205473
siesta: 128 0.000087 -0.030662 -0.207682
siesta: 129 0.000116 -0.030754 -0.210386
siesta: 130 -0.000019 -0.031043 -0.209920
siesta: 131 -0.000059 -0.028854 -0.197127
siesta: 132 -0.000137 -0.028924 -0.196107
siesta: 133 -0.007244 -0.011094 0.006271
siesta: ----------------------------------------
siesta: Tot 0.027273 0.093295 -0.905183
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.011331 -0.000073 -0.000057
siesta: -0.000073 -0.010696 -0.000292
siesta: -0.000057 -0.000292 -0.005431
siesta: Cell volume = 5301.144543 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00009968 0.00007624 Ry/Bohr**3
siesta: 0.00915270 0.00700035 eV/Ang**3
siesta: 14.66440513 11.21591418 kBar
(Free)E+ p_basis*V_orbitals = -117929.280789
(Free)Eharris+ p_basis*V_orbitals = -117929.280578
siesta: Electric dipole (a.u.) = -0.000000 0.000000 -2.827790
siesta: Electric dipole (Debye) = -0.000000 0.000000 -7.187530
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 -0.356 O
2 -0.337 O
3 -0.357 O
4 -0.328 O
5 -0.342 O
6 -0.366 O
7 -0.344 O
8 -0.348 O
9 -0.342 O
10 -0.343 O
11 -0.343 O
12 -0.342 O
13 0.382 Zn
14 0.370 Zn
15 0.451 Zn
16 0.384 Zn
17 0.386 Zn
18 0.385 Zn
19 0.386 Zn
20 0.381 Zn
21 0.380 Zn
22 0.369 Zn
23 0.383 Zn
24 0.490 Zn
25 -0.334 O
26 -0.333 O
27 -0.357 O
28 -0.336 O
29 -0.338 O
30 -0.337 O
31 -0.335 O
32 -0.339 O
33 -0.337 O
34 -0.315 O
35 -0.339 O
36 -0.357 O
37 0.320 Zn
38 0.347 Zn
39 0.342 Zn
40 0.345 Zn
41 0.339 Zn
42 0.346 Zn
43 0.346 Zn
44 0.358 Zn
45 0.348 Zn
46 0.362 Zn
47 0.358 Zn
48 0.352 Zn
49 -0.333 O
50 -0.340 O
51 -0.340 O
52 -0.340 O
53 -0.341 O
54 -0.340 O
55 -0.342 O
56 -0.343 O
57 -0.343 O
58 -0.336 O
59 -0.342 O
60 -0.341 O
61 0.336 Zn
62 0.343 Zn
63 0.338 Zn
64 0.335 Zn
65 0.336 Zn
66 0.335 Zn
67 0.343 Zn
68 0.345 Zn
69 0.344 Zn
70 0.345 Zn
71 0.342 Zn
72 0.343 Zn
73 -0.340 O
74 -0.340 O
75 -0.340 O
76 -0.340 O
77 -0.340 O
78 -0.341 O
79 -0.343 O
80 -0.342 O
81 -0.343 O
82 -0.342 O
83 -0.343 O
84 -0.342 O
85 0.328 Zn
86 0.328 Zn
87 0.328 Zn
88 0.328 Zn
89 0.328 Zn
90 0.329 Zn
91 0.358 Zn
92 0.359 Zn
93 0.358 Zn
94 0.358 Zn
95 0.358 Zn
96 0.358 Zn
97 -0.354 O
98 -0.354 O
99 -0.354 O
100 -0.354 O
101 -0.354 O
102 -0.354 O
103 -0.350 O
104 -0.350 O
105 -0.350 O
106 -0.350 O
107 -0.350 O
108 -0.350 O
109 0.357 Zn
110 0.357 Zn
111 0.357 Zn
112 0.357 Zn
113 0.357 Zn
114 0.357 Zn
115 0.376 Zn
116 0.376 Zn
117 0.376 Zn
118 0.376 Zn
119 0.376 Zn
120 0.376 Zn
121 -0.296 O
122 -0.296 O
123 -0.296 O
124 -0.296 O
125 -0.296 O
126 -0.296 O
127 0.086 H
128 0.086 H
129 0.086 H
130 0.086 H
131 0.086 H
132 0.086 H
133 0.351 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 -0.419 O
2 -0.394 O
3 -0.424 O
4 -0.403 O
5 -0.400 O
6 -0.434 O
7 -0.414 O
8 -0.409 O
9 -0.419 O
10 -0.403 O
11 -0.400 O
12 -0.412 O
13 0.451 Zn
14 0.442 Zn
15 0.519 Zn
16 0.452 Zn
17 0.455 Zn
18 0.451 Zn
19 0.453 Zn
20 0.448 Zn
21 0.449 Zn
22 0.446 Zn
23 0.452 Zn
24 0.556 Zn
25 -0.404 O
26 -0.402 O
27 -0.433 O
28 -0.407 O
29 -0.411 O
30 -0.406 O
31 -0.404 O
32 -0.408 O
33 -0.407 O
34 -0.390 O
35 -0.409 O
36 -0.432 O
37 0.394 Zn
38 0.418 Zn
39 0.417 Zn
40 0.417 Zn
41 0.412 Zn
42 0.419 Zn
43 0.419 Zn
44 0.431 Zn
45 0.420 Zn
46 0.435 Zn
47 0.430 Zn
48 0.426 Zn
49 -0.403 O
50 -0.410 O
51 -0.412 O
52 -0.410 O
53 -0.411 O
54 -0.410 O
55 -0.412 O
56 -0.414 O
57 -0.413 O
58 -0.409 O
59 -0.410 O
60 -0.412 O
61 0.409 Zn
62 0.415 Zn
63 0.411 Zn
64 0.408 Zn
65 0.409 Zn
66 0.408 Zn
67 0.415 Zn
68 0.416 Zn
69 0.415 Zn
70 0.416 Zn
71 0.413 Zn
72 0.415 Zn
73 -0.411 O
74 -0.412 O
75 -0.411 O
76 -0.412 O
77 -0.411 O
78 -0.412 O
79 -0.414 O
80 -0.413 O
81 -0.415 O
82 -0.414 O
83 -0.414 O
84 -0.413 O
85 0.398 Zn
86 0.398 Zn
87 0.397 Zn
88 0.397 Zn
89 0.397 Zn
90 0.397 Zn
91 0.431 Zn
92 0.432 Zn
93 0.431 Zn
94 0.432 Zn
95 0.431 Zn
96 0.432 Zn
97 -0.428 O
98 -0.428 O
99 -0.428 O
100 -0.428 O
101 -0.428 O
102 -0.428 O
103 -0.427 O
104 -0.427 O
105 -0.427 O
106 -0.427 O
107 -0.427 O
108 -0.427 O
109 0.427 Zn
110 0.427 Zn
111 0.427 Zn
112 0.427 Zn
113 0.427 Zn
114 0.427 Zn
115 0.449 Zn
116 0.449 Zn
117 0.449 Zn
118 0.449 Zn
119 0.449 Zn
120 0.449 Zn
121 -0.298 O
122 -0.298 O
123 -0.298 O
124 -0.298 O
125 -0.298 O
126 -0.298 O
127 0.062 H
128 0.063 H
129 0.062 H
130 0.062 H
131 0.062 H
132 0.062 H
133 0.481 Al
Dipole moment in unit cell = -0.0000 0.0000 -7.1875 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
* Maximum dynamic memory allocated : Node 0 = 1667 MB
* Maximum memory occured during init_pulay_arrrays
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 713735.496 713735.496 100.00
timer: Setup 1 0.298 0.298 0.00
timer: bands 1 0.000 0.000 0.00
timer: writewave 2 45.313 90.626 0.01
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 147 4842.403 711833.260 99.73
timer: hsparse 147 0.632 92.900 0.01
timer: overlap 147 0.264 38.792 0.01
timer: IterSCF 3530 199.789 705254.394 98.81
timer: kinefsm 294 0.271 79.681 0.01
timer: nlefsm 294 1.688 496.369 0.07
timer: DHSCF 3678 24.630 90590.852 12.69
timer: DHSCF1 1 0.177 0.177 0.00
timer: DHSCF2 147 12.719 1869.658 0.26
timer: REORD 37087 0.007 265.140 0.04
timer: POISON 3825 0.511 1954.551 0.27
timer: DHSCF3 3678 23.355 85899.327 12.04
timer: rhoofd 3678 11.453 42123.717 5.90
timer: cellXC 3678 1.928 7089.544 0.99
timer: vmat 3677 9.223 33912.355 4.75
timer: MolMec 294 0.000 0.000 0.00
timer: diagon 3530 175.290 618773.894 86.70
timer: c-eigval 17650 11.785 208009.382 29.14
timer: c-buildHS 17650 0.039 695.396 0.10
timer: cdiag 35310 13.609 480538.932 67.33
timer: cdiag1 35310 0.892 31503.016 4.41
timer: cdiag2 35310 2.765 97636.897 13.68
timer: cdiag3 35310 9.546 337081.294 47.23
timer: cdiag4 35310 0.405 14310.198 2.00
timer: c-eigvec 17655 15.510 273833.878 38.37
timer: c-buildD 17650 7.762 137001.239 19.19
timer: DHSCF4 147 18.459 2713.482 0.38
timer: dfscf 147 17.202 2528.660 0.35
timer: overfsm 147 0.260 38.275 0.01
timer: pdos 1 1792.500 1792.500 0.25
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 552608.484 552608.484 100.00
elaps: Setup 1 0.369 0.369 0.00
elaps: bands 1 0.000 0.000 0.00
elaps: writewave 2 23.757 47.514 0.01
elaps: KSV_init 1 0.000 0.000 0.00
elaps: IterMD 147 3746.718 550767.497 99.67
elaps: hsparse 147 0.679 99.847 0.02
elaps: overlap 147 0.277 40.701 0.01
elaps: IterSCF 3530 154.040 543760.584 98.40
elaps: kinefsm 294 0.288 84.716 0.02
elaps: nlefsm 294 1.801 529.617 0.10
elaps: DHSCF 3678 26.411 97140.067 17.58
elaps: DHSCF1 1 0.183 0.183 0.00
elaps: DHSCF2 147 13.504 1985.148 0.36
elaps: REORD 37087 0.008 281.313 0.05
elaps: POISON 3825 0.546 2089.540 0.38
elaps: DHSCF3 3678 25.057 92157.963 16.68
elaps: rhoofd 3678 12.296 45225.906 8.18
elaps: cellXC 3678 2.075 7632.105 1.38
elaps: vmat 3677 9.882 36336.835 6.58
elaps: MolMec 294 0.000 0.010 0.00
elaps: diagon 3530 127.745 450941.008 81.60
elaps: c-eigval 17650 7.542 133115.209 24.09
elaps: c-buildHS 17650 0.042 742.021 0.13
elaps: cdiag 35310 8.583 303055.746 54.84
elaps: cdiag1 35310 0.297 10482.278 1.90
elaps: cdiag2 35310 1.052 37146.163 6.72
elaps: cdiag3 35310 7.114 251192.393 45.46
elaps: cdiag4 35310 0.120 4226.756 0.76
elaps: c-eigvec 17655 9.707 171379.109 31.01
elaps: c-buildD 17650 8.299 146473.425 26.51
elaps: DHSCF4 147 19.599 2881.076 0.52
elaps: dfscf 147 18.253 2683.131 0.49
elaps: overfsm 147 0.279 40.948 0.01
elaps: pdos 1 1773.924 1773.924 0.32
elaps: optical 1 0.011 0.011 0.00
>> End of run: 9-MAY-2017 6:13:47