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 20:44:21
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel pos-5
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
0.242142784 0.517845267 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-5
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: 4.46158 11.01751 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
0.24214278 0.51784527 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 = -12419.251898
siesta: Eions = 140156.437305
siesta: Ena = 12217.371085
siesta: Ekin = 113531.066582
siesta: Enl = -83711.693724
siesta: DEna = -0.003035
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -19824.699421
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118071.202346
siesta: Etot = -117944.395816
siesta: FreeEng = -117944.395816
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118071.2023 -117944.3958 -117944.3958 1.8888 -6.2472
timer: Routine,Calls,Time,% = IterSCF 1 266.778 98.96
elaps: Routine,Calls,Wall,% = IterSCF 1 235.415 98.53
Dipole moment in unit cell = 0.0000 -0.0000 8.4677 D
Electric field for dipole correction = -0.000000 0.000000 -0.002340 Ry/Bohr/e
siesta: 2 -118517.2081 -117787.1397 -117787.1853 3.1200 2.2767
Dipole moment in unit cell = 0.0000 -0.0000 1.2335 D
Electric field for dipole correction = -0.000000 0.000000 -0.000341 Ry/Bohr/e
siesta: 3 -117987.4012 -117950.3181 -117950.3883 1.0789 -3.8261
Dipole moment in unit cell = 0.0000 -0.0000 0.7364 D
Electric field for dipole correction = -0.000000 0.000000 -0.000204 Ry/Bohr/e
siesta: 4 -118003.0807 -117942.3916 -117942.4932 0.8945 -3.2125
Dipole moment in unit cell = 0.0000 -0.0000 0.5030 D
Electric field for dipole correction = -0.000000 0.000000 -0.000139 Ry/Bohr/e
siesta: 5 -118002.1396 -117942.3941 -117942.4735 0.8912 -3.2396
Dipole moment in unit cell = -0.0000 0.0000 -1.1443 D
Electric field for dipole correction = 0.000000 -0.000000 0.000316 Ry/Bohr/e
siesta: 6 -117996.6650 -117942.0392 -117942.1196 0.8585 -3.4109
Dipole moment in unit cell = -0.0000 0.0000 -4.6946 D
Electric field for dipole correction = 0.000000 -0.000000 0.001298 Ry/Bohr/e
siesta: 7 -117994.5219 -117939.5448 -117939.6522 0.7813 -3.5869
Dipole moment in unit cell = -0.0000 0.0000 -6.1492 D
Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e
siesta: 8 -117997.9435 -117936.1549 -117936.2432 0.8460 -3.5817
Dipole moment in unit cell = -0.0000 0.0000 -9.6965 D
Electric field for dipole correction = 0.000000 -0.000000 0.002680 Ry/Bohr/e
siesta: 9 -117994.7533 -117935.2055 -117935.3230 1.3147 -3.9491
Dipole moment in unit cell = -0.0000 0.0000 -11.9932 D
Electric field for dipole correction = 0.000000 -0.000000 0.003315 Ry/Bohr/e
siesta: 10 -117998.3181 -117932.8473 -117932.9062 1.1990 -4.0292
Dipole moment in unit cell = -0.0000 0.0000 -13.4653 D
Electric field for dipole correction = 0.000000 -0.000000 0.003722 Ry/Bohr/e
siesta: 11 -118001.6981 -117931.0415 -117931.0804 1.4676 -4.1454
Dipole moment in unit cell = -0.0000 0.0000 -13.9120 D
Electric field for dipole correction = 0.000000 -0.000000 0.003845 Ry/Bohr/e
siesta: 12 -118004.5824 -117928.1428 -117928.1736 1.4552 -4.2739
Dipole moment in unit cell = -0.0000 0.0000 -9.7865 D
Electric field for dipole correction = 0.000000 -0.000000 0.002705 Ry/Bohr/e
siesta: 13 -117995.6119 -117929.1477 -117929.1845 0.8566 -5.4698
Dipole moment in unit cell = -0.0000 0.0000 -9.2636 D
Electric field for dipole correction = 0.000000 -0.000000 0.002560 Ry/Bohr/e
siesta: 14 -117992.9970 -117929.4068 -117929.4601 0.8142 -5.4481
Dipole moment in unit cell = -0.0000 0.0000 -6.5149 D
Electric field for dipole correction = 0.000000 -0.000000 0.001801 Ry/Bohr/e
siesta: 15 -117982.5355 -117933.2287 -117933.2801 0.8539 -4.9505
Dipole moment in unit cell = -0.0000 0.0000 -7.0741 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 16 -117981.8825 -117933.4467 -117933.5193 0.8128 -5.0457
Dipole moment in unit cell = -0.0000 0.0000 -8.4505 D
Electric field for dipole correction = 0.000000 -0.000000 0.002336 Ry/Bohr/e
siesta: 17 -117980.7893 -117934.2058 -117934.2748 0.4621 -5.1785
Dipole moment in unit cell = -0.0000 0.0000 -8.5857 D
Electric field for dipole correction = 0.000000 -0.000000 0.002373 Ry/Bohr/e
siesta: 18 -117980.2711 -117934.3816 -117934.4586 0.3927 -5.1086
Dipole moment in unit cell = -0.0000 0.0000 -8.6966 D
Electric field for dipole correction = 0.000000 -0.000000 0.002404 Ry/Bohr/e
siesta: 19 -117980.1880 -117934.3123 -117934.4063 0.3899 -5.0969
Dipole moment in unit cell = -0.0000 0.0000 -8.8314 D
Electric field for dipole correction = 0.000000 -0.000000 0.002441 Ry/Bohr/e
siesta: 20 -117979.6007 -117934.6227 -117934.7184 0.4233 -5.0357
Dipole moment in unit cell = -0.0000 0.0000 -9.0970 D
Electric field for dipole correction = 0.000000 -0.000000 0.002514 Ry/Bohr/e
siesta: 21 -117978.9425 -117936.0774 -117936.1978 0.3802 -5.1433
Dipole moment in unit cell = -0.0000 0.0000 -9.4707 D
Electric field for dipole correction = 0.000000 -0.000000 0.002618 Ry/Bohr/e
siesta: 22 -117977.7258 -117938.9129 -117939.0088 0.3577 -5.1661
Dipole moment in unit cell = -0.0000 0.0000 -9.1900 D
Electric field for dipole correction = 0.000000 -0.000000 0.002540 Ry/Bohr/e
siesta: 23 -117977.3827 -117939.6717 -117939.7528 0.3542 -5.1706
Dipole moment in unit cell = -0.0000 0.0000 -8.5450 D
Electric field for dipole correction = 0.000000 -0.000000 0.002362 Ry/Bohr/e
siesta: 24 -117976.8982 -117941.5278 -117941.6077 0.3441 -5.2128
Dipole moment in unit cell = -0.0000 0.0000 -7.8984 D
Electric field for dipole correction = 0.000000 -0.000000 0.002183 Ry/Bohr/e
siesta: 25 -117976.4482 -117942.6888 -117942.7617 0.3343 -5.2073
Dipole moment in unit cell = -0.0000 0.0000 -7.9229 D
Electric field for dipole correction = 0.000000 -0.000000 0.002190 Ry/Bohr/e
siesta: 26 -117976.4289 -117942.5679 -117942.6529 0.3356 -5.1991
Dipole moment in unit cell = -0.0000 0.0000 -8.2121 D
Electric field for dipole correction = 0.000000 -0.000000 0.002270 Ry/Bohr/e
siesta: 27 -117976.7262 -117942.0319 -117942.1219 0.3449 -5.2283
Dipole moment in unit cell = -0.0000 0.0000 -6.7878 D
Electric field for dipole correction = 0.000000 -0.000000 0.001876 Ry/Bohr/e
siesta: 28 -117976.4296 -117947.9252 -117947.9930 0.2845 -5.3591
Dipole moment in unit cell = -0.0000 0.0000 -5.9518 D
Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e
siesta: 29 -117976.3657 -117951.9882 -117952.0928 0.6364 -5.3920
Dipole moment in unit cell = -0.0000 0.0000 -5.9498 D
Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e
siesta: 30 -117976.3666 -117951.9927 -117952.1138 0.6363 -5.3921
Dipole moment in unit cell = -0.0000 0.0000 -6.3128 D
Electric field for dipole correction = 0.000000 -0.000000 0.001745 Ry/Bohr/e
siesta: 31 -117976.2934 -117950.9027 -117951.0237 0.4976 -5.3817
Dipole moment in unit cell = -0.0000 0.0000 -6.1464 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 32 -117976.3572 -117951.4155 -117951.5429 0.5760 -5.3988
Dipole moment in unit cell = -0.0000 0.0000 -5.8557 D
Electric field for dipole correction = 0.000000 -0.000000 0.001619 Ry/Bohr/e
siesta: 33 -117976.5917 -117951.7890 -117951.9167 0.5371 -5.4402
Dipole moment in unit cell = -0.0000 0.0000 -5.7943 D
Electric field for dipole correction = 0.000000 -0.000000 0.001602 Ry/Bohr/e
siesta: 34 -117976.5892 -117951.9255 -117952.0437 0.6026 -5.4344
Dipole moment in unit cell = -0.0000 0.0000 -6.2353 D
Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e
siesta: 35 -117976.4538 -117951.0701 -117951.1850 0.3432 -5.4148
Dipole moment in unit cell = -0.0000 0.0000 -6.2088 D
Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e
siesta: 36 -117976.4514 -117951.1248 -117951.2579 0.3692 -5.4153
Dipole moment in unit cell = -0.0000 0.0000 -6.1905 D
Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e
siesta: 37 -117976.4413 -117951.2538 -117951.3867 0.4484 -5.4113
Dipole moment in unit cell = -0.0000 0.0000 -6.2408 D
Electric field for dipole correction = 0.000000 -0.000000 0.001725 Ry/Bohr/e
siesta: 38 -117976.3239 -117951.4936 -117951.6279 0.6001 -5.3885
Dipole moment in unit cell = -0.0000 0.0000 -6.1731 D
Electric field for dipole correction = 0.000000 -0.000000 0.001706 Ry/Bohr/e
siesta: 39 -117976.3433 -117952.3758 -117952.5000 0.6610 -5.3857
Dipole moment in unit cell = -0.0000 0.0000 -6.2375 D
Electric field for dipole correction = 0.000000 -0.000000 0.001724 Ry/Bohr/e
siesta: 40 -117976.3243 -117952.2298 -117952.3486 0.6235 -5.3765
Dipole moment in unit cell = -0.0000 0.0000 -6.3474 D
Electric field for dipole correction = 0.000000 -0.000000 0.001754 Ry/Bohr/e
siesta: 41 -117976.3439 -117951.3910 -117951.5145 0.5675 -5.3873
Dipole moment in unit cell = -0.0000 0.0000 -6.1002 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 42 -117976.3297 -117952.7841 -117952.9073 0.6306 -5.3934
Dipole moment in unit cell = -0.0000 0.0000 -6.2544 D
Electric field for dipole correction = 0.000000 -0.000000 0.001729 Ry/Bohr/e
siesta: 43 -117976.3100 -117952.5775 -117952.6970 0.5185 -5.3874
Dipole moment in unit cell = -0.0000 0.0000 -6.2092 D
Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e
siesta: 44 -117976.3776 -117952.7328 -117952.8564 0.4774 -5.4074
Dipole moment in unit cell = -0.0000 0.0000 -6.2411 D
Electric field for dipole correction = 0.000000 -0.000000 0.001725 Ry/Bohr/e
siesta: 45 -117976.3185 -117952.5669 -117952.6884 0.4707 -5.3965
Dipole moment in unit cell = -0.0000 0.0000 -6.5430 D
Electric field for dipole correction = 0.000000 -0.000000 0.001808 Ry/Bohr/e
siesta: 46 -117976.4368 -117955.1464 -117955.2702 0.2379 -5.3739
Dipole moment in unit cell = -0.0000 0.0000 -6.2292 D
Electric field for dipole correction = 0.000000 -0.000000 0.001722 Ry/Bohr/e
siesta: 47 -117976.0202 -117958.0610 -117958.1548 0.5451 -5.2940
Dipole moment in unit cell = -0.0000 0.0000 -6.3473 D
Electric field for dipole correction = 0.000000 -0.000000 0.001754 Ry/Bohr/e
siesta: 48 -117976.0259 -117961.2362 -117961.3500 0.3960 -5.2778
Dipole moment in unit cell = -0.0000 0.0000 -6.5585 D
Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e
siesta: 49 -117976.1507 -117963.4638 -117963.5765 0.1835 -5.2835
Dipole moment in unit cell = -0.0000 0.0000 -6.5871 D
Electric field for dipole correction = 0.000000 -0.000000 0.001821 Ry/Bohr/e
siesta: 50 -117975.9634 -117967.3304 -117967.4402 0.2367 -5.2172
Dipole moment in unit cell = -0.0000 0.0000 -6.7770 D
Electric field for dipole correction = 0.000000 -0.000000 0.001873 Ry/Bohr/e
siesta: 51 -117975.9534 -117967.2935 -117967.4042 0.1566 -5.2205
Dipole moment in unit cell = -0.0000 0.0000 -6.8162 D
Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e
siesta: 52 -117975.9085 -117968.5204 -117968.6287 0.1478 -5.2070
Dipole moment in unit cell = -0.0000 0.0000 -6.8075 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: 53 -117975.8457 -117968.8313 -117968.9364 0.1419 -5.1860
Dipole moment in unit cell = -0.0000 0.0000 -6.8277 D
Electric field for dipole correction = 0.000000 -0.000000 0.001887 Ry/Bohr/e
siesta: 54 -117975.8341 -117969.1965 -117969.3025 0.1382 -5.1767
Dipole moment in unit cell = -0.0000 0.0000 -6.8969 D
Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e
siesta: 55 -117975.8424 -117970.0022 -117970.1088 0.1331 -5.1720
Dipole moment in unit cell = -0.0000 0.0000 -7.0186 D
Electric field for dipole correction = 0.000000 -0.000000 0.001940 Ry/Bohr/e
siesta: 56 -117975.8584 -117970.8496 -117970.9553 0.1260 -5.1609
Dipole moment in unit cell = -0.0000 0.0000 -7.0960 D
Electric field for dipole correction = 0.000000 -0.000000 0.001961 Ry/Bohr/e
siesta: 57 -117975.8281 -117971.1946 -117971.2994 0.1207 -5.1391
Dipole moment in unit cell = -0.0000 0.0000 -7.1682 D
Electric field for dipole correction = 0.000000 -0.000000 0.001981 Ry/Bohr/e
siesta: 58 -117975.8164 -117970.9577 -117971.0632 0.1209 -5.1307
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: 59 -117975.8027 -117971.2164 -117971.3218 0.1159 -5.1111
Dipole moment in unit cell = -0.0000 0.0000 -7.2705 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 60 -117975.7966 -117971.5110 -117971.6161 0.1138 -5.1077
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: 61 -117975.8048 -117972.0448 -117972.1505 0.1092 -5.0975
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: 62 -117975.8136 -117972.4094 -117972.5132 0.1059 -5.0931
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: 63 -117975.8057 -117972.3611 -117972.4641 0.1069 -5.0914
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: 64 -117975.7946 -117971.8440 -117971.9474 0.1090 -5.0905
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: 65 -117975.7941 -117972.0996 -117972.2027 0.1073 -5.0861
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: 66 -117975.8001 -117972.0433 -117972.1463 0.1085 -5.0929
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: 67 -117975.8056 -117972.1975 -117972.3001 0.1066 -5.0851
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: 68 -117975.8087 -117972.0584 -117972.1613 0.1088 -5.0960
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: 69 -117975.7894 -117972.6891 -117972.7919 0.1018 -5.0817
Dipole moment in unit cell = -0.0000 0.0000 -7.3268 D
Electric field for dipole correction = 0.000000 -0.000000 0.002025 Ry/Bohr/e
siesta: 70 -117975.7989 -117973.5002 -117973.6030 0.0942 -5.0698
Dipole moment in unit cell = -0.0000 0.0000 -7.3348 D
Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e
siesta: 71 -117975.7925 -117972.8941 -117972.9960 0.1003 -5.0829
Dipole moment in unit cell = -0.0000 0.0000 -7.3023 D
Electric field for dipole correction = 0.000000 -0.000000 0.002018 Ry/Bohr/e
siesta: 72 -117975.7964 -117972.4075 -117972.5098 0.1044 -5.0959
Dipole moment in unit cell = -0.0000 0.0000 -7.3084 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 73 -117975.8064 -117973.3430 -117973.4459 0.0976 -5.0879
Dipole moment in unit cell = -0.0000 0.0000 -7.3625 D
Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e
siesta: 74 -117975.7903 -117973.2607 -117973.3630 0.0997 -5.0787
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: 75 -117975.8022 -117972.5085 -117972.6117 0.1024 -5.0928
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: 76 -117975.7845 -117973.1157 -117973.2179 0.0968 -5.0721
Dipole moment in unit cell = -0.0000 0.0000 -7.2830 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 77 -117975.7897 -117972.6401 -117972.7427 0.1036 -5.0916
Dipole moment in unit cell = -0.0000 0.0000 -7.3383 D
Electric field for dipole correction = 0.000000 -0.000000 0.002028 Ry/Bohr/e
siesta: 78 -117975.7848 -117972.9346 -117973.0362 0.1008 -5.0797
Dipole moment in unit cell = -0.0000 0.0000 -7.3881 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 79 -117975.7861 -117973.0030 -117973.1054 0.0994 -5.0704
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: 80 -117975.7890 -117972.9154 -117973.0178 0.1005 -5.0740
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: 81 -117975.7927 -117973.5507 -117973.6531 0.0938 -5.0615
Dipole moment in unit cell = -0.0000 0.0000 -7.3925 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 82 -117975.7838 -117972.1294 -117972.2313 0.1048 -5.0687
Dipole moment in unit cell = -0.0000 0.0000 -7.3851 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 83 -117975.7856 -117973.5024 -117973.6066 0.0952 -5.0619
Dipole moment in unit cell = -0.0000 0.0000 -7.3739 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 84 -117975.7893 -117972.9138 -117973.0158 0.1003 -5.0764
Dipole moment in unit cell = -0.0000 0.0000 -7.4125 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 85 -117975.7825 -117972.9423 -117973.0448 0.1009 -5.0696
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: 86 -117975.7833 -117973.1388 -117973.2418 0.0990 -5.0680
Dipole moment in unit cell = -0.0000 0.0000 -7.3994 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 87 -117975.7839 -117972.8347 -117972.9373 0.1005 -5.0703
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: 88 -117975.7771 -117972.6746 -117972.7770 0.1013 -5.0774
Dipole moment in unit cell = -0.0000 0.0000 -7.3786 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 89 -117975.7806 -117972.7269 -117972.8288 0.1025 -5.0745
Dipole moment in unit cell = -0.0000 0.0000 -7.3689 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 90 -117975.7781 -117972.9585 -117973.0607 0.0984 -5.0719
Dipole moment in unit cell = -0.0000 0.0000 -7.4103 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 91 -117975.7796 -117972.9630 -117973.0657 0.0989 -5.0658
Dipole moment in unit cell = -0.0000 0.0000 -7.4021 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 92 -117975.7851 -117973.2028 -117973.3053 0.0965 -5.0632
Dipole moment in unit cell = -0.0000 0.0000 -7.4324 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 93 -117975.7830 -117971.7222 -117971.8243 0.1077 -5.0651
Dipole moment in unit cell = -0.0000 0.0000 -7.3760 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 94 -117975.7816 -117973.2185 -117973.3222 0.0971 -5.0650
Dipole moment in unit cell = -0.0000 0.0000 -7.3216 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 95 -117975.7996 -117972.7727 -117972.8748 0.1016 -5.0897
Dipole moment in unit cell = -0.0000 0.0000 -7.4219 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 96 -117975.7801 -117972.8049 -117972.9075 0.1017 -5.0681
Dipole moment in unit cell = -0.0000 0.0000 -7.4168 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 97 -117975.7806 -117973.2086 -117973.3117 0.0984 -5.0653
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: 98 -117975.7593 -117974.4728 -117974.5755 0.1012 -5.0412
Dipole moment in unit cell = -0.0000 0.0000 -7.3888 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 99 -117975.7781 -117972.8859 -117972.9888 0.0999 -5.0702
Dipole moment in unit cell = -0.0000 0.0000 -7.4297 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 100 -117975.7809 -117973.2391 -117973.3410 0.0974 -5.0619
Dipole moment in unit cell = -0.0000 0.0000 -7.4119 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 101 -117975.7768 -117973.3738 -117973.4766 0.0944 -5.0613
Dipole moment in unit cell = -0.0000 0.0000 -7.3618 D
Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e
siesta: 102 -117975.7837 -117973.1327 -117973.2357 0.0997 -5.0747
Dipole moment in unit cell = -0.0000 0.0000 -7.4367 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 103 -117975.7806 -117973.3985 -117973.5013 0.0952 -5.0587
Dipole moment in unit cell = -0.0000 0.0000 -7.4865 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 104 -117975.7857 -117973.0421 -117973.1450 0.0963 -5.0488
Dipole moment in unit cell = -0.0000 0.0000 -7.4534 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 105 -117975.7768 -117972.8905 -117972.9933 0.0971 -5.0486
Dipole moment in unit cell = -0.0000 0.0000 -7.3930 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 106 -117975.7979 -117972.9387 -117973.0416 0.0991 -5.0774
Dipole moment in unit cell = -0.0000 0.0000 -7.4856 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 107 -117975.7817 -117972.9656 -117973.0689 0.0993 -5.0576
Dipole moment in unit cell = -0.0000 0.0000 -7.4605 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 108 -117975.7830 -117973.4149 -117973.5186 0.0954 -5.0571
Dipole moment in unit cell = -0.0000 0.0000 -7.4623 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 109 -117975.7695 -117974.7496 -117974.8527 0.0904 -5.0347
Dipole moment in unit cell = -0.0000 0.0000 -7.4495 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 110 -117975.7799 -117973.3931 -117973.4962 0.0946 -5.0565
Dipole moment in unit cell = -0.0000 0.0000 -7.4056 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 111 -117975.7961 -117974.3161 -117974.4186 0.0894 -5.0574
Dipole moment in unit cell = -0.0000 0.0000 -7.4383 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 112 -117975.7833 -117973.9013 -117974.0042 0.0907 -5.0536
Dipole moment in unit cell = -0.0000 0.0000 -7.3592 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: 113 -117975.7850 -117973.7536 -117973.8569 0.0943 -5.0684
Dipole moment in unit cell = -0.0000 0.0000 -7.4179 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 114 -117975.7838 -117973.9075 -117974.0110 0.0886 -5.0558
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: 115 -117975.7852 -117973.9879 -117974.0920 0.0918 -5.0575
Dipole moment in unit cell = -0.0000 0.0000 -7.4901 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 116 -117975.7793 -117973.4684 -117973.5717 0.0922 -5.0355
Dipole moment in unit cell = -0.0000 0.0000 -7.4908 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 117 -117975.7776 -117974.0131 -117974.1161 0.0904 -5.0388
Dipole moment in unit cell = -0.0000 0.0000 -7.4812 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 118 -117975.7828 -117973.6820 -117973.7850 0.0922 -5.0462
Dipole moment in unit cell = -0.0000 0.0000 -7.4697 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: 119 -117975.7724 -117973.8590 -117973.9622 0.0899 -5.0411
Dipole moment in unit cell = -0.0000 0.0000 -7.4657 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: 120 -117975.7786 -117974.5775 -117974.6806 0.0859 -5.0352
Dipole moment in unit cell = -0.0000 0.0000 -7.4635 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 121 -117975.7791 -117974.0207 -117974.1234 0.0892 -5.0428
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: 122 -117975.7764 -117974.1711 -117974.2734 0.0890 -5.0364
Dipole moment in unit cell = -0.0000 0.0000 -7.5298 D
Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e
siesta: 123 -117975.7684 -117975.4064 -117975.5095 0.0903 -5.0176
Dipole moment in unit cell = -0.0000 0.0000 -7.3740 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 124 -117975.7751 -117974.5866 -117974.6904 0.0895 -5.0487
Dipole moment in unit cell = -0.0000 0.0000 -7.4606 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 125 -117975.7824 -117974.4007 -117974.5037 0.0862 -5.0406
Dipole moment in unit cell = -0.0000 0.0000 -7.5445 D
Electric field for dipole correction = 0.000000 -0.000000 0.002085 Ry/Bohr/e
siesta: 126 -117975.7735 -117974.4651 -117974.5685 0.0868 -5.0203
Dipole moment in unit cell = -0.0000 0.0000 -7.5400 D
Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e
siesta: 127 -117975.7746 -117974.2354 -117974.3381 0.0864 -5.0116
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: 128 -117975.7668 -117974.1210 -117974.2235 0.0866 -5.0171
Dipole moment in unit cell = -0.0000 0.0000 -7.5263 D
Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e
siesta: 129 -117975.7831 -117974.0913 -117974.1946 0.0892 -5.0324
Dipole moment in unit cell = -0.0000 0.0000 -7.5280 D
Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e
siesta: 130 -117975.7612 -117974.5950 -117974.6980 0.0836 -5.0163
Dipole moment in unit cell = -0.0000 0.0000 -7.6095 D
Electric field for dipole correction = 0.000000 -0.000000 0.002103 Ry/Bohr/e
siesta: 131 -117975.7635 -117973.5126 -117973.6155 0.0924 -5.0171
Dipole moment in unit cell = -0.0000 0.0000 -7.5221 D
Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e
siesta: 132 -117975.7676 -117974.3938 -117974.4975 0.0859 -5.0219
Dipole moment in unit cell = -0.0000 0.0000 -7.5478 D
Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e
siesta: 133 -117975.7686 -117975.0461 -117975.1483 0.0809 -5.0023
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: 134 -117975.7637 -117975.4432 -117975.5449 0.0835 -5.0008
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: 135 -117975.7634 -117974.9464 -117975.0493 0.0867 -5.0250
Dipole moment in unit cell = -0.0000 0.0000 -7.5620 D
Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e
siesta: 136 -117975.7675 -117974.5704 -117974.6726 0.0846 -5.0113
Dipole moment in unit cell = -0.0000 0.0000 -7.5300 D
Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e
siesta: 137 -117975.7649 -117974.2228 -117974.3249 0.0939 -5.0174
Dipole moment in unit cell = -0.0000 0.0000 -7.4567 D
Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e
siesta: 138 -117975.7713 -117974.7166 -117974.8188 0.0804 -5.0247
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: 139 -117975.7807 -117974.9997 -117975.1024 0.0833 -5.0362
Dipole moment in unit cell = -0.0000 0.0000 -7.4947 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 140 -117975.7571 -117975.1451 -117975.2469 0.0786 -5.0069
Dipole moment in unit cell = -0.0000 0.0000 -7.4910 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: 141 -117975.7724 -117974.6383 -117974.7403 0.0842 -5.0240
Dipole moment in unit cell = -0.0000 0.0000 -7.4546 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 142 -117975.7749 -117975.1249 -117975.2271 0.0802 -5.0236
Dipole moment in unit cell = -0.0000 0.0000 -7.5054 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 143 -117975.7727 -117974.8848 -117974.9865 0.0821 -5.0146
Dipole moment in unit cell = -0.0000 0.0000 -7.4550 D
Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e
siesta: 144 -117975.7673 -117974.6414 -117974.7436 0.0836 -5.0395
Dipole moment in unit cell = -0.0000 0.0000 -7.4568 D
Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e
siesta: 145 -117975.7650 -117974.8285 -117974.9310 0.0822 -5.0358
Dipole moment in unit cell = -0.0000 0.0000 -7.4264 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 146 -117975.7643 -117974.8638 -117974.9665 0.0824 -5.0404
Dipole moment in unit cell = -0.0000 0.0000 -7.4337 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 147 -117975.7630 -117974.9664 -117975.0691 0.0823 -5.0378
Dipole moment in unit cell = -0.0000 0.0000 -7.4104 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 148 -117975.7619 -117974.1630 -117974.2660 0.0830 -5.0412
Dipole moment in unit cell = -0.0000 0.0000 -7.3808 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 149 -117975.7630 -117973.9830 -117974.0847 0.0825 -5.0464
Dipole moment in unit cell = -0.0000 0.0000 -7.3906 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 150 -117975.7643 -117974.1169 -117974.2187 0.0837 -5.0464
Dipole moment in unit cell = -0.0000 0.0000 -7.4103 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 151 -117975.7575 -117974.1229 -117974.2244 0.0825 -5.0386
Dipole moment in unit cell = -0.0000 0.0000 -7.4111 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 152 -117975.7581 -117974.1255 -117974.2271 0.0824 -5.0388
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: 153 -117975.7588 -117974.1227 -117974.2243 0.0827 -5.0404
Dipole moment in unit cell = -0.0000 0.0000 -7.3568 D
Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e
siesta: 154 -117975.7613 -117974.4122 -117974.5137 0.0806 -5.0445
Dipole moment in unit cell = -0.0000 0.0000 -7.3405 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 155 -117975.7607 -117974.7974 -117974.8983 0.0778 -5.0404
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: 156 -117975.7569 -117975.2549 -117975.3556 0.0748 -5.0370
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: 157 -117975.7572 -117975.2480 -117975.3486 0.0747 -5.0372
Dipole moment in unit cell = -0.0000 0.0000 -7.2454 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: 158 -117975.7466 -117975.6003 -117975.7010 0.0716 -5.0376
Dipole moment in unit cell = -0.0000 0.0000 -7.2463 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: 159 -117975.7476 -117975.5112 -117975.6124 0.0719 -5.0383
Dipole moment in unit cell = -0.0000 0.0000 -7.2481 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: 160 -117975.7485 -117975.6402 -117975.7412 0.0718 -5.0391
Dipole moment in unit cell = -0.0000 0.0000 -7.3716 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 161 -117975.7344 -117975.8776 -117975.9789 0.0709 -5.0035
Dipole moment in unit cell = -0.0000 0.0000 -7.3825 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 162 -117975.7337 -117975.7531 -117975.8538 0.0700 -4.9982
Dipole moment in unit cell = -0.0000 0.0000 -7.3438 D
Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e
siesta: 163 -117975.7367 -117975.4726 -117975.5734 0.0699 -4.9977
Dipole moment in unit cell = -0.0000 0.0000 -7.3425 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 164 -117975.7357 -117975.4833 -117975.5842 0.0683 -4.9973
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: 165 -117975.7272 -117975.6808 -117975.7816 0.0656 -4.9976
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: 166 -117975.7304 -117975.2693 -117975.3702 0.0695 -5.0070
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: 167 -117975.7274 -117974.7090 -117974.8105 0.0761 -5.0152
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: 168 -117975.7278 -117974.7050 -117974.8062 0.0760 -5.0151
Dipole moment in unit cell = -0.0000 0.0000 -7.3044 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 169 -117975.7266 -117975.0401 -117975.1413 0.0739 -5.0116
Dipole moment in unit cell = -0.0000 0.0000 -7.2075 D
Electric field for dipole correction = 0.000000 -0.000000 0.001992 Ry/Bohr/e
siesta: 170 -117975.7204 -117976.4185 -117976.5197 0.0631 -4.9993
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: 171 -117975.7071 -117977.0298 -117977.1301 0.0582 -4.9864
Dipole moment in unit cell = -0.0000 0.0000 -7.0599 D
Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e
siesta: 172 -117975.7029 -117977.1284 -117977.2284 0.0570 -4.9839
Dipole moment in unit cell = -0.0000 0.0000 -6.8024 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 173 -117975.6804 -117977.5954 -117977.6953 0.0436 -4.9909
Dipole moment in unit cell = -0.0000 0.0000 -6.7361 D
Electric field for dipole correction = 0.000000 -0.000000 0.001862 Ry/Bohr/e
siesta: 174 -117975.6819 -117976.9913 -117977.0900 0.0441 -5.0018
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: 175 -117975.6844 -117976.9801 -117977.0788 0.0396 -5.0205
Dipole moment in unit cell = -0.0000 0.0000 -6.6313 D
Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e
siesta: 176 -117975.6867 -117976.9701 -117977.0688 0.0390 -5.0325
Dipole moment in unit cell = -0.0000 0.0000 -6.5588 D
Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e
siesta: 177 -117975.6817 -117976.8187 -117976.9176 0.0316 -5.0285
Dipole moment in unit cell = -0.0000 0.0000 -6.5608 D
Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e
siesta: 178 -117975.6790 -117977.2249 -117977.3228 0.0245 -5.0124
Dipole moment in unit cell = -0.0000 0.0000 -6.5745 D
Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e
siesta: 179 -117975.6774 -117976.8354 -117976.9324 0.0221 -4.9990
Dipole moment in unit cell = -0.0000 0.0000 -6.6053 D
Electric field for dipole correction = 0.000000 -0.000000 0.001826 Ry/Bohr/e
siesta: 180 -117975.6771 -117976.5812 -117976.6773 0.0177 -4.9826
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: 181 -117975.6775 -117976.4210 -117976.5164 0.0171 -4.9838
Dipole moment in unit cell = -0.0000 0.0000 -6.5735 D
Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e
siesta: 182 -117975.6773 -117975.9046 -117975.9998 0.0139 -4.9989
Dipole moment in unit cell = -0.0000 0.0000 -6.6110 D
Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e
siesta: 183 -117975.6771 -117976.1109 -117976.2059 0.0090 -4.9954
Dipole moment in unit cell = -0.0000 0.0000 -6.5917 D
Electric field for dipole correction = 0.000000 -0.000000 0.001822 Ry/Bohr/e
siesta: 184 -117975.6770 -117976.1333 -117976.2284 0.0072 -4.9960
Dipole moment in unit cell = -0.0000 0.0000 -6.6016 D
Electric field for dipole correction = 0.000000 -0.000000 0.001825 Ry/Bohr/e
siesta: 185 -117975.6765 -117975.9154 -117976.0105 0.0077 -4.9977
Dipole moment in unit cell = -0.0000 0.0000 -6.6351 D
Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e
siesta: 186 -117975.6761 -117975.9459 -117976.0411 0.0058 -4.9932
Dipole moment in unit cell = -0.0000 0.0000 -6.6863 D
Electric field for dipole correction = 0.000000 -0.000000 0.001848 Ry/Bohr/e
siesta: 187 -117975.6743 -117975.8839 -117975.9791 0.0065 -4.9941
Dipole moment in unit cell = -0.0000 0.0000 -6.6927 D
Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e
siesta: 188 -117975.6741 -117975.9158 -117976.0115 0.0044 -4.9932
Dipole moment in unit cell = -0.0000 0.0000 -6.7134 D
Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e
siesta: 189 -117975.6728 -117975.7092 -117975.8049 0.0060 -4.9947
Dipole moment in unit cell = -0.0000 0.0000 -6.7089 D
Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e
siesta: 190 -117975.6728 -117975.7067 -117975.8029 0.0052 -4.9942
Dipole moment in unit cell = -0.0000 0.0000 -6.7002 D
Electric field for dipole correction = 0.000000 -0.000000 0.001852 Ry/Bohr/e
siesta: 191 -117975.6729 -117975.7280 -117975.8242 0.0025 -4.9937
Dipole moment in unit cell = -0.0000 0.0000 -6.6988 D
Electric field for dipole correction = 0.000000 -0.000000 0.001852 Ry/Bohr/e
siesta: 192 -117975.6729 -117975.7319 -117975.8280 0.0025 -4.9941
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: 193 -117975.6729 -117975.6751 -117975.7713 0.0018 -4.9935
Dipole moment in unit cell = -0.0000 0.0000 -6.6907 D
Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e
siesta: 194 -117975.6730 -117975.6731 -117975.7693 0.0016 -4.9935
Dipole moment in unit cell = -0.0000 0.0000 -6.6841 D
Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e
siesta: 195 -117975.6730 -117975.6564 -117975.7525 0.0016 -4.9941
Dipole moment in unit cell = -0.0000 0.0000 -6.6826 D
Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e
siesta: 196 -117975.6730 -117975.6426 -117975.7387 0.0016 -4.9940
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: 197 -117975.6730 -117975.6303 -117975.7265 0.0014 -4.9940
Dipole moment in unit cell = -0.0000 0.0000 -6.6753 D
Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e
siesta: 198 -117975.6731 -117975.6034 -117975.6995 0.0010 -4.9946
Dipole moment in unit cell = -0.0000 0.0000 -6.6751 D
Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e
siesta: 199 -117975.6731 -117975.6046 -117975.7007 0.0009 -4.9945
Dipole moment in unit cell = -0.0000 0.0000 -6.6758 D
Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e
siesta: 200 -117975.6731 -117975.6246 -117975.7207 0.0006 -4.9941
Dipole moment in unit cell = -0.0000 0.0000 -6.6741 D
Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e
siesta: 201 -117975.6732 -117975.6432 -117975.7393 0.0005 -4.9943
Dipole moment in unit cell = -0.0000 0.0000 -6.6745 D
Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e
siesta: E_KS(eV) = -117975.6468
siesta: E_KS - E_eggbox = -117975.6468
siesta: Atomic forces (eV/Ang):
1 -0.331610 0.131443 0.697509
2 0.008939 -0.029520 0.293651
3 0.021555 0.022335 0.302647
4 0.123476 -0.112637 0.469949
5 0.007176 -0.015200 0.273047
6 -0.017777 -0.007042 0.290782
7 0.057944 -0.014433 0.349659
8 -0.011299 -0.002757 0.282507
9 0.564300 0.572704 1.893685
10 -0.001354 -0.021394 0.320339
11 -0.025777 0.032108 0.312798
12 -0.222340 -0.687213 1.300312
13 0.127008 -0.030984 0.103771
14 0.022570 0.019200 0.109117
15 -0.664681 -0.358959 -0.062022
16 -0.016901 0.057221 0.099019
17 0.587398 -0.701558 -0.450498
18 -0.009457 0.450276 0.023394
19 -0.014311 -0.015401 0.076871
20 0.583001 0.039772 -0.289804
21 0.005963 -0.059985 0.078687
22 -0.933447 1.041247 -1.857110
23 0.003486 0.019608 0.101346
24 -0.086851 0.055469 0.047559
25 -0.019607 0.014301 -0.071845
26 -0.000689 -0.002099 -0.054947
27 0.093244 0.046479 -0.003133
28 -0.005190 -0.008036 -0.085392
29 -0.075803 0.045501 -0.006011
30 -0.000040 -0.053482 -0.020650
31 0.002452 0.002643 -0.082215
32 -0.027240 0.023722 -0.048283
33 -0.005372 0.015564 -0.078336
34 0.009712 -0.035601 0.080657
35 0.006163 -0.004211 -0.092954
36 0.012318 0.010781 -0.077520
37 -0.009658 -0.041243 0.021665
38 0.014260 0.001010 0.018582
39 0.004500 -0.013351 -0.100627
40 0.001096 -0.008737 0.027581
41 0.005855 -0.031006 0.006461
42 -0.019085 -0.005181 0.016986
43 -0.000471 -0.033714 0.018063
44 -0.007897 -0.061773 0.018878
45 0.004087 -0.027971 0.022487
46 -0.007859 -0.037302 -0.020741
47 -0.010348 -0.026577 0.001426
48 0.007883 -0.023763 0.025987
49 -0.001728 0.007068 -0.037134
50 -0.005392 -0.003273 -0.031439
51 -0.004368 0.000553 -0.052470
52 -0.002969 0.007693 -0.032050
53 0.006604 -0.000929 -0.045165
54 0.009720 -0.002029 -0.034735
55 0.000734 0.004651 -0.029960
56 0.005629 0.016317 -0.020841
57 -0.007998 -0.001274 -0.065508
58 -0.010150 0.004779 -0.075008
59 0.000402 0.001810 -0.040658
60 0.000920 0.013598 -0.065957
61 -0.005451 -0.005510 0.068588
62 -0.001527 -0.016771 0.067159
63 0.002145 -0.010823 0.061295
64 -0.007927 -0.016350 0.069837
65 0.012024 -0.010653 0.066675
66 0.016582 -0.017587 0.085547
67 -0.005916 0.004488 -0.021173
68 0.000776 -0.008692 -0.026224
69 0.012478 -0.003170 -0.015908
70 0.003058 -0.003228 -0.028854
71 -0.002875 0.005262 -0.027008
72 -0.001103 0.010178 -0.039625
73 0.000576 0.008481 -0.044832
74 -0.001616 0.011009 -0.043817
75 0.002620 0.009745 -0.042523
76 0.005651 0.011391 -0.040461
77 0.001243 0.008800 -0.047537
78 0.000856 0.009713 -0.051154
79 0.001217 -0.002688 -0.010187
80 0.000534 -0.001748 -0.006950
81 -0.001319 -0.003485 -0.012979
82 -0.001075 -0.001739 -0.006375
83 0.002884 -0.003907 -0.005684
84 0.002079 -0.005059 0.001497
85 0.001121 0.035185 0.094037
86 0.001643 0.034002 0.094256
87 -0.002189 0.040550 0.100332
88 -0.004000 0.033862 0.100367
89 -0.001094 0.032928 0.099624
90 -0.000608 0.033183 0.098104
91 0.000775 -0.014103 -0.089590
92 0.000051 -0.018246 -0.101831
93 0.000760 -0.015690 -0.097438
94 0.001351 -0.020526 -0.102466
95 -0.002468 -0.016823 -0.098929
96 -0.001945 -0.013628 -0.098494
97 0.000322 0.022097 0.154409
98 0.001016 0.021773 0.155844
99 -0.000461 0.022760 0.155728
100 0.000225 0.022476 0.155542
101 0.000667 0.021681 0.155595
102 0.000373 0.021908 0.155410
103 0.002082 -0.017590 0.015470
104 0.002098 -0.018350 0.015854
105 -0.001044 -0.017363 0.013748
106 -0.000659 -0.018036 0.013428
107 -0.000659 -0.016209 0.014948
108 -0.000282 -0.017393 0.016798
109 -0.000327 -0.169958 -0.169132
110 0.000628 -0.169089 -0.170037
111 0.000269 -0.169112 -0.169377
112 -0.000318 -0.168449 -0.169585
113 -0.001003 -0.168341 -0.170414
114 -0.001224 -0.169127 -0.169986
115 -0.000468 0.069562 -0.202800
116 -0.001073 0.070437 -0.202479
117 -0.000421 0.069326 -0.201655
118 -0.000799 0.068342 -0.203326
119 0.000592 0.066753 -0.203260
120 0.000008 0.070201 -0.202070
121 -0.000102 0.066818 -0.340525
122 -0.000346 0.066443 -0.337997
123 0.000064 0.067715 -0.334966
124 0.000325 0.067439 -0.334747
125 -0.000077 0.066250 -0.348375
126 0.000205 0.065027 -0.349234
127 -0.000025 -0.030220 -0.206076
128 -0.000025 -0.030707 -0.208488
129 0.000049 -0.031059 -0.211017
130 -0.000020 -0.031129 -0.210698
131 -0.000013 -0.029092 -0.197764
132 -0.000024 -0.029127 -0.196862
133 0.238222 -0.356045 -0.322585
----------------------------------------
Tot 0.007809 -0.451826 -1.110996
----------------------------------------
Max 1.893685
Res 0.213244 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.893685 constrained
Stress-tensor-Voigt (kbar): -25.41 -24.53 -15.49 0.31 0.13 -0.18
(Free)E + p*V (eV/cell) -117903.5785
Target enthalpy (eV/cell) -117975.7428
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 1.848 -0.032 1.656 1.901 1.662 -0.080 -0.138 -0.080
0.007 0.006 0.004 0.006 0.007
2 6.754 1.844 -0.027 1.644 1.917 1.640 -0.078 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
3 6.753 1.844 -0.027 1.647 1.911 1.642 -0.077 -0.139 -0.077
0.007 0.006 0.004 0.006 0.007
4 6.762 1.844 -0.028 1.647 1.914 1.653 -0.079 -0.140 -0.077
0.007 0.006 0.003 0.006 0.007
5 6.746 1.845 -0.026 1.632 1.915 1.641 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
6 6.751 1.845 -0.027 1.632 1.902 1.660 -0.077 -0.137 -0.077
0.007 0.006 0.004 0.006 0.007
7 6.759 1.843 -0.027 1.632 1.915 1.663 -0.077 -0.141 -0.078
0.007 0.006 0.004 0.006 0.007
8 6.750 1.845 -0.027 1.634 1.918 1.642 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.772 1.858 -0.042 1.685 1.806 1.713 -0.088 -0.101 -0.092
0.008 0.007 0.004 0.007 0.009
10 6.754 1.844 -0.027 1.649 1.915 1.638 -0.078 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
11 6.754 1.844 -0.027 1.654 1.906 1.640 -0.078 -0.138 -0.077
0.007 0.006 0.004 0.006 0.007
12 6.758 1.855 -0.037 1.672 1.845 1.670 -0.084 -0.113 -0.080
0.008 0.006 0.004 0.006 0.007
25 6.815 1.859 -0.044 1.758 1.766 1.757 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
26 6.813 1.860 -0.043 1.760 1.760 1.756 -0.103 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.819 1.858 -0.043 1.760 1.771 1.755 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.814 1.860 -0.043 1.761 1.763 1.754 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.819 1.858 -0.043 1.759 1.776 1.752 -0.104 -0.112 -0.102
0.007 0.008 0.005 0.008 0.007
30 6.818 1.859 -0.043 1.761 1.771 1.753 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.759 1.761 1.754 -0.103 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
32 6.814 1.858 -0.043 1.754 1.774 1.752 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
33 6.810 1.859 -0.043 1.760 1.759 1.753 -0.103 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.819 1.856 -0.043 1.755 1.783 1.751 -0.103 -0.112 -0.102
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 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
36 6.811 1.859 -0.043 1.756 1.763 1.755 -0.103 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
49 6.821 1.855 -0.042 1.767 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 1.759 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 1.754 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.822 1.855 -0.042 1.767 1.757 1.764 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.821 1.855 -0.042 1.768 1.755 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 6.823 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
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 6.823 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
59 6.824 1.856 -0.043 1.766 1.761 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 1.763 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 1.770 1.764 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 1.770 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 1.770 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 1.768 -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 6.783 1.864 -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 6.783 1.864 -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 6.783 1.864 -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 6.783 1.864 -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 6.783 1.864 -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 11.108 0.292 0.262 1.954 1.975 1.959 1.976 1.946 0.011
0.009 0.011 0.009 0.011 0.229 0.234 0.230
14 11.107 0.292 0.265 1.949 1.974 1.956 1.975 1.946 0.011
0.010 0.011 0.010 0.012 0.230 0.235 0.231
15 11.110 0.291 0.260 1.957 1.976 1.962 1.978 1.953 0.010
0.008 0.010 0.008 0.010 0.230 0.235 0.223
16 11.109 0.293 0.263 1.949 1.975 1.957 1.975 1.948 0.011
0.009 0.011 0.009 0.012 0.230 0.235 0.231
17 11.127 0.265 0.290 1.958 1.972 1.960 1.979 1.955 0.010
0.009 0.009 0.008 0.010 0.236 0.242 0.224
18 11.109 0.294 0.259 1.951 1.977 1.961 1.975 1.953 0.010
0.008 0.010 0.009 0.011 0.223 0.235 0.232
19 11.109 0.293 0.263 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 11.126 0.282 0.276 1.957 1.977 1.962 1.973 1.952 0.010
0.008 0.010 0.009 0.010 0.229 0.240 0.232
21 11.112 0.295 0.263 1.948 1.975 1.957 1.975 1.950 0.011
0.009 0.011 0.010 0.012 0.232 0.236 0.230
22 11.137 0.190 0.363 1.959 1.975 1.944 1.972 1.960 0.011
0.008 0.009 0.008 0.011 0.227 0.256 0.244
23 11.107 0.292 0.264 1.949 1.974 1.958 1.974 1.946 0.011
0.010 0.011 0.010 0.012 0.229 0.235 0.230
24 11.116 0.298 0.260 1.955 1.975 1.958 1.975 1.945 0.011
0.009 0.011 0.009 0.011 0.229 0.237 0.232
37 11.153 0.314 0.250 1.972 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 0.314 0.251 1.971 1.979 1.970 1.978 1.970 0.007
0.005 0.007 0.006 0.007 0.232 0.224 0.232
39 11.149 0.307 0.254 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.005 0.007 0.233 0.222 0.233
40 11.153 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 11.152 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 0.224 0.233
42 11.153 0.314 0.250 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.232 0.224 0.232
43 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 0.234
44 11.154 0.314 0.250 1.972 1.978 1.970 1.977 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.234
45 11.154 0.314 0.250 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.233
46 11.151 0.311 0.251 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.232 0.222 0.234
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 11.153 0.314 0.250 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.232 0.223 0.233
61 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
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 11.166 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 0.321 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
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 11.165 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 0.231
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 0.338 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
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 0.233 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 0.232 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 0.232
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 0.372 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 0.372 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 0.213 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 0.200 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 2.630 1.808 0.005 0.163 0.266 0.137 0.017 0.041 0.009
0.034 0.048 0.035 0.041 0.024
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1160 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.48350260 0.42111735 0.37171353 1 1 O
0.48440651 0.92075996 0.37150864 1 2 O
0.98444305 0.17051586 0.37203439 1 3 O
0.98468881 0.67021535 0.37213330 1 4 O
0.65101459 0.17044048 0.37213704 1 5 O
0.65096399 0.67045234 0.37216589 1 6 O
0.81777239 0.42078922 0.37157005 1 7 O
0.81760139 0.92079348 0.37154328 1 8 O
0.15247647 0.42205154 0.37237909 1 9 O
0.15101704 0.92073998 0.37157576 1 10 O
0.31768963 0.17054279 0.37214156 1 11 O
0.31719389 0.66894886 0.37262623 1 12 O
0.65133455 0.33703733 0.36374142 2 13 Zn
0.65106842 0.83713552 0.36373379 2 14 Zn
0.98264541 0.33639725 0.36366545 2 15 Zn
0.98429737 0.83730454 0.36375375 2 16 Zn
0.31918548 0.33556145 0.36345323 2 17 Zn
0.31766703 0.83811504 0.36370191 2 18 Zn
0.48437759 0.08781074 0.36360952 2 19 Zn
0.48591330 0.58794196 0.36341925 2 20 Zn
0.15112302 0.08764473 0.36361545 2 21 Zn
0.14869676 0.59008107 0.36261761 2 22 Zn
0.81765828 0.08781718 0.36363119 2 23 Zn
0.81742968 0.58791220 0.36359437 2 24 Zn
0.65101462 0.32901989 0.32110580 1 25 O
0.65106015 0.82893414 0.32110800 1 26 O
0.98462712 0.32934745 0.32120713 1 27 O
0.98438891 0.82917984 0.32116117 1 28 O
0.31754475 0.32911395 0.32114594 1 29 O
0.31774806 0.82891450 0.32114836 1 30 O
0.48440445 0.08116318 0.32074241 1 31 O
0.48436585 0.58121508 0.32075698 1 32 O
0.15123576 0.08108241 0.32080447 1 33 O
0.15120289 0.58098142 0.32088490 1 34 O
0.81751502 0.08102338 0.32079445 1 35 O
0.81755516 0.58110922 0.32078079 1 36 O
0.81765314 0.41278157 0.30914016 2 37 Zn
0.81772241 0.91284755 0.30914104 2 38 Zn
0.15109437 0.41282794 0.30906467 2 39 Zn
0.15107925 0.91283169 0.30913463 2 40 Zn
0.48441864 0.41280895 0.30914917 2 41 Zn
0.48436019 0.91286435 0.30915497 2 42 Zn
0.65103699 0.16295033 0.30767947 2 43 Zn
0.65101441 0.66289051 0.30766485 2 44 Zn
0.31776705 0.16298052 0.30768379 2 45 Zn
0.31773291 0.66294862 0.30767946 2 46 Zn
0.98434249 0.16295209 0.30789280 2 47 Zn
0.98439982 0.66295281 0.30783409 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
0.24275001 0.51705929 0.40958771 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 -7.5451 D
Electric field for dipole correction = 0.000000 -0.000000 0.002085 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117976.4450 -117975.7669 -117975.8629 0.7954 -5.0192
Dipole moment in unit cell = 0.0000 -0.0000 22.4343 D
Electric field for dipole correction = -0.000000 0.000000 -0.006201 Ry/Bohr/e
siesta: 2 -118092.6511 -117966.9848 -117967.0301 1.9456 -1.7028
Dipole moment in unit cell = -0.0000 0.0000 -6.4409 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 3 -117976.0708 -117975.7176 -117975.8484 0.0608 -5.0079
Dipole moment in unit cell = -0.0000 0.0000 -6.6624 D
Electric field for dipole correction = 0.000000 -0.000000 0.001842 Ry/Bohr/e
siesta: 4 -117976.0356 -117975.7298 -117975.8256 0.0400 -5.0131
Dipole moment in unit cell = -0.0000 0.0000 -6.8018 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 5 -117976.0228 -117975.7394 -117975.8389 0.0413 -5.0116
Dipole moment in unit cell = -0.0000 0.0000 -6.7658 D
Electric field for dipole correction = 0.000000 -0.000000 0.001870 Ry/Bohr/e
siesta: 6 -117976.0217 -117975.7402 -117975.8418 0.0281 -5.0063
Dipole moment in unit cell = -0.0000 0.0000 -6.7696 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 7 -117976.0177 -117975.7497 -117975.8505 0.0314 -4.9930
Dipole moment in unit cell = -0.0000 0.0000 -6.7650 D
Electric field for dipole correction = 0.000000 -0.000000 0.001870 Ry/Bohr/e
siesta: 8 -117976.0132 -117975.7686 -117975.8688 0.0258 -4.9923
Dipole moment in unit cell = -0.0000 0.0000 -6.7434 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 9 -117976.0125 -117975.7851 -117975.8851 0.0246 -4.9876
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: 10 -117976.0118 -117975.8237 -117975.9231 0.0335 -4.9924
Dipole moment in unit cell = -0.0000 0.0000 -6.7050 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 11 -117976.0108 -117975.8366 -117975.9353 0.0281 -4.9945
Dipole moment in unit cell = -0.0000 0.0000 -6.7094 D
Electric field for dipole correction = 0.000000 -0.000000 0.001855 Ry/Bohr/e
siesta: 12 -117976.0086 -117975.8744 -117975.9733 0.0169 -5.0067
Dipole moment in unit cell = -0.0000 0.0000 -6.6826 D
Electric field for dipole correction = 0.000000 -0.000000 0.001847 Ry/Bohr/e
siesta: 13 -117976.0099 -117975.8873 -117975.9871 0.0279 -5.0073
Dipole moment in unit cell = -0.0000 0.0000 -6.7157 D
Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e
siesta: 14 -117976.0084 -117975.9064 -117976.0058 0.0175 -5.0081
Dipole moment in unit cell = -0.0000 0.0000 -6.7270 D
Electric field for dipole correction = 0.000000 -0.000000 0.001859 Ry/Bohr/e
siesta: 15 -117976.0080 -117975.9123 -117976.0121 0.0151 -5.0076
Dipole moment in unit cell = -0.0000 0.0000 -6.7846 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 16 -117976.0063 -117975.9431 -117976.0430 0.0055 -5.0029
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: 17 -117976.0062 -117975.9516 -117976.0521 0.0046 -5.0030
Dipole moment in unit cell = -0.0000 0.0000 -6.7742 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 18 -117976.0061 -117975.9612 -117976.0618 0.0039 -5.0029
Dipole moment in unit cell = -0.0000 0.0000 -6.7716 D
Electric field for dipole correction = 0.000000 -0.000000 0.001872 Ry/Bohr/e
siesta: 19 -117976.0059 -117975.9754 -117976.0760 0.0026 -5.0033
Dipole moment in unit cell = -0.0000 0.0000 -6.7591 D
Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e
siesta: 20 -117976.0062 -117975.9785 -117976.0792 0.0029 -5.0035
Dipole moment in unit cell = -0.0000 0.0000 -6.7552 D
Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e
siesta: 21 -117976.0061 -117975.9808 -117976.0813 0.0019 -5.0041
Dipole moment in unit cell = -0.0000 0.0000 -6.7452 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 22 -117976.0062 -117975.9826 -117976.0832 0.0025 -5.0051
Dipole moment in unit cell = -0.0000 0.0000 -6.7460 D
Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e
siesta: 23 -117976.0062 -117975.9837 -117976.0843 0.0017 -5.0053
Dipole moment in unit cell = -0.0000 0.0000 -6.7427 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 24 -117976.0063 -117975.9912 -117976.0918 0.0013 -5.0055
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: 25 -117976.0063 -117975.9923 -117976.0927 0.0013 -5.0054
Dipole moment in unit cell = -0.0000 0.0000 -6.7478 D
Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e
siesta: 26 -117976.0062 -117975.9956 -117976.0960 0.0012 -5.0049
Dipole moment in unit cell = -0.0000 0.0000 -6.7513 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: 27 -117976.0062 -117975.9981 -117976.0986 0.0010 -5.0046
Dipole moment in unit cell = -0.0000 0.0000 -6.7515 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: 28 -117976.0062 -117975.9983 -117976.0988 0.0010 -5.0047
Dipole moment in unit cell = -0.0000 0.0000 -6.7500 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: 29 -117976.0062 -117975.9988 -117976.0993 0.0007 -5.0051
Dipole moment in unit cell = -0.0000 0.0000 -6.7494 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: 30 -117976.0062 -117976.0005 -117976.1009 0.0006 -5.0051
Dipole moment in unit cell = -0.0000 0.0000 -6.7495 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: 31 -117976.0063 -117976.0017 -117976.1021 0.0007 -5.0051
Dipole moment in unit cell = -0.0000 0.0000 -6.7500 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: 32 -117976.0062 -117976.0019 -117976.1023 0.0006 -5.0051
Dipole moment in unit cell = -0.0000 0.0000 -6.7503 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: 33 -117976.0062 -117976.0028 -117976.1033 0.0005 -5.0050
Dipole moment in unit cell = -0.0000 0.0000 -6.7494 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: E_KS(eV) = -117976.0037
siesta: Atomic forces (eV/Ang):
1 -0.125691 0.096543 0.669270
2 0.043914 -0.004922 0.277978
3 0.029695 -0.070685 0.279468
4 -0.196743 0.089525 0.488834
5 -0.008543 -0.011643 0.240892
6 0.075522 0.065698 0.285476
7 -0.036185 0.074218 0.341615
8 -0.006373 0.007960 0.256685
9 0.454623 0.546146 1.757342
10 -0.044061 -0.007213 0.306278
11 -0.018059 -0.155421 0.309469
12 -0.162453 -0.514031 1.208052
13 -0.026731 0.043302 0.112636
14 0.013959 0.012841 0.085815
15 -0.007703 -0.001248 0.031451
16 -0.024367 0.012986 0.095225
17 0.117933 -0.269442 -0.308128
18 0.007103 -0.064990 0.088008
19 0.000384 -0.018423 0.069161
20 0.161941 0.027728 -0.198057
21 -0.005610 -0.021898 0.068586
22 -0.326313 0.316199 -1.332038
23 0.005454 -0.006205 0.078378
24 -0.019560 0.015871 0.060024
25 -0.028387 0.014881 -0.007459
26 -0.005402 -0.014423 -0.020735
27 0.089747 0.050648 0.046091
28 0.012626 -0.030779 -0.031297
29 -0.060019 0.041335 -0.024045
30 -0.011547 -0.084181 0.049943
31 -0.007103 0.001302 -0.042858
32 -0.039404 0.002392 -0.027636
33 -0.001180 0.008568 -0.038655
34 0.009374 -0.046564 -0.147584
35 0.007857 0.001229 -0.046727
36 0.023805 -0.005538 -0.035410
37 -0.003318 -0.008452 0.000157
38 -0.001478 -0.008945 -0.000354
39 0.000340 -0.039166 -0.125329
40 -0.005207 0.007354 0.003420
41 0.004235 -0.011027 -0.033633
42 0.006908 0.001864 -0.000754
43 -0.000416 -0.019928 -0.000829
44 0.012880 -0.002946 -0.012699
45 -0.000498 -0.029832 -0.005225
46 0.028612 -0.003263 -0.081012
47 -0.003904 -0.020136 -0.011038
48 -0.047543 0.013968 -0.044339
49 0.002822 0.005022 -0.031355
50 -0.004511 -0.004333 -0.032874
51 -0.001848 0.009890 -0.047994
52 0.000539 0.003915 -0.027322
53 -0.000192 0.001769 -0.036005
54 0.005562 -0.005598 -0.031615
55 0.000598 0.005898 -0.031576
56 0.002348 0.013700 -0.017597
57 -0.006868 0.004183 -0.064326
58 0.000329 -0.002423 -0.061183
59 -0.000668 0.007838 -0.036194
60 -0.005877 0.006492 -0.049829
61 -0.007692 -0.005980 0.070778
62 -0.004111 -0.018279 0.068549
63 0.003969 -0.009529 0.063949
64 -0.001925 -0.017408 0.063875
65 0.012487 -0.010760 0.068898
66 0.012777 -0.013288 0.067461
67 0.000129 -0.001261 -0.028703
68 0.000597 -0.001527 -0.029512
69 0.004127 -0.007338 -0.021500
70 0.002206 -0.000026 -0.026799
71 -0.000702 0.001535 -0.026524
72 -0.000176 0.010391 -0.036215
73 0.000980 0.008391 -0.046523
74 -0.001071 0.011464 -0.044030
75 0.002277 0.009437 -0.044110
76 0.004512 0.011855 -0.039899
77 0.001103 0.008785 -0.048354
78 0.001373 0.009354 -0.049537
79 0.000193 -0.001867 -0.009500
80 0.000403 -0.002885 -0.006716
81 -0.000072 -0.002875 -0.012483
82 -0.000801 -0.002349 -0.006728
83 0.002562 -0.003318 -0.006908
84 0.001822 -0.005243 0.000496
85 0.000887 0.034888 0.095099
86 0.001237 0.034070 0.094621
87 -0.001883 0.040197 0.101567
88 -0.003702 0.033885 0.099853
89 -0.001144 0.032932 0.101422
90 -0.000434 0.033318 0.099116
91 0.000814 -0.014549 -0.089586
92 -0.000070 -0.018109 -0.100463
93 0.000309 -0.015929 -0.095956
94 0.001157 -0.020259 -0.100899
95 -0.002022 -0.017243 -0.097870
96 -0.001588 -0.013343 -0.097039
97 0.000271 0.021815 0.153763
98 0.000949 0.021559 0.155301
99 -0.000456 0.022460 0.155062
100 0.000272 0.022252 0.155114
101 0.000707 0.021313 0.154766
102 0.000376 0.021652 0.154909
103 0.002170 -0.017200 0.014628
104 0.002161 -0.018082 0.015079
105 -0.001110 -0.016990 0.012866
106 -0.000700 -0.017731 0.012642
107 -0.000657 -0.015831 0.014096
108 -0.000276 -0.017041 0.016162
109 -0.000271 -0.170132 -0.168852
110 0.000574 -0.169473 -0.169861
111 0.000265 -0.169271 -0.169158
112 -0.000266 -0.168830 -0.169452
113 -0.001067 -0.168501 -0.170159
114 -0.001242 -0.169518 -0.169805
115 -0.000463 0.069781 -0.202691
116 -0.001108 0.070493 -0.202404
117 -0.000445 0.069516 -0.201443
118 -0.000828 0.068420 -0.203207
119 0.000601 0.066987 -0.203142
120 0.000051 0.070215 -0.201977
121 -0.000097 0.066787 -0.341979
122 -0.000331 0.066494 -0.339460
123 0.000069 0.067692 -0.336411
124 0.000332 0.067478 -0.336175
125 -0.000083 0.066204 -0.349822
126 0.000216 0.065062 -0.350684
127 -0.000026 -0.030120 -0.205325
128 -0.000018 -0.030604 -0.207730
129 0.000053 -0.030958 -0.210265
130 -0.000021 -0.031030 -0.209934
131 -0.000014 -0.028995 -0.197013
132 -0.000026 -0.029019 -0.196106
133 0.155860 -0.324225 -0.791222
----------------------------------------
Tot 0.059298 -0.572625 -1.193518
----------------------------------------
Max 1.757342
Res 0.172827 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.757342 constrained
Stress-tensor-Voigt (kbar): -25.14 -23.97 -15.31 0.40 0.09 -0.12
(Free)E + p*V (eV/cell) -117905.0558
Target enthalpy (eV/cell) -117976.1042
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 1.850 -0.031 1.658 1.886 1.666 -0.080 -0.135 -0.081
0.007 0.006 0.004 0.006 0.007
2 6.755 1.844 -0.027 1.643 1.918 1.640 -0.078 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
3 6.755 1.844 -0.027 1.646 1.912 1.643 -0.077 -0.140 -0.077
0.007 0.006 0.004 0.006 0.007
4 6.765 1.845 -0.029 1.650 1.910 1.656 -0.080 -0.140 -0.076
0.007 0.006 0.004 0.006 0.007
5 6.746 1.845 -0.026 1.631 1.917 1.640 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
6 6.754 1.845 -0.027 1.632 1.904 1.662 -0.077 -0.137 -0.077
0.007 0.006 0.004 0.006 0.007
7 6.761 1.843 -0.027 1.632 1.917 1.663 -0.077 -0.141 -0.078
0.007 0.006 0.004 0.006 0.007
8 6.750 1.845 -0.027 1.633 1.917 1.643 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.752 1.856 -0.038 1.688 1.774 1.714 -0.089 -0.094 -0.092
0.007 0.006 0.004 0.006 0.008
10 6.756 1.844 -0.027 1.650 1.916 1.638 -0.078 -0.140 -0.076
0.007 0.006 0.004 0.006 0.007
11 6.756 1.844 -0.027 1.654 1.908 1.641 -0.077 -0.138 -0.078
0.007 0.006 0.004 0.006 0.007
12 6.744 1.857 -0.036 1.675 1.816 1.673 -0.085 -0.107 -0.080
0.008 0.006 0.004 0.006 0.007
25 6.816 1.859 -0.044 1.758 1.768 1.756 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.760 1.761 1.756 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.820 1.858 -0.044 1.762 1.770 1.756 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.814 1.859 -0.043 1.760 1.766 1.754 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.821 1.858 -0.044 1.761 1.775 1.755 -0.105 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
30 6.818 1.859 -0.043 1.761 1.770 1.754 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.758 1.763 1.754 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.816 1.858 -0.043 1.756 1.773 1.753 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
33 6.811 1.859 -0.043 1.759 1.762 1.753 -0.103 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.827 1.857 -0.044 1.762 1.780 1.758 -0.106 -0.112 -0.104
0.007 0.008 0.005 0.008 0.007
35 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
36 6.812 1.859 -0.043 1.755 1.766 1.754 -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 6.821 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 1.768 1.759 1.765 -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 1.755 1.766 -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 6.821 1.855 -0.042 1.768 1.755 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 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
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 6.823 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 6.823 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
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 6.825 1.855 -0.042 1.765 1.763 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 1.770 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 1.771 1.763 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 1.764 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 11.114 0.297 0.260 1.954 1.975 1.960 1.976 1.947 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
14 11.108 0.292 0.264 1.950 1.975 1.957 1.975 1.946 0.011
0.010 0.011 0.010 0.012 0.230 0.235 0.232
15 11.118 0.299 0.256 1.959 1.976 1.962 1.978 1.954 0.010
0.008 0.010 0.008 0.010 0.231 0.235 0.223
16 11.112 0.295 0.262 1.950 1.976 1.958 1.975 1.948 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.231
17 11.127 0.265 0.290 1.959 1.971 1.960 1.979 1.955 0.010
0.009 0.009 0.007 0.010 0.237 0.241 0.225
18 11.116 0.301 0.256 1.952 1.978 1.961 1.975 1.954 0.010
0.008 0.010 0.009 0.011 0.223 0.234 0.233
19 11.111 0.295 0.263 1.949 1.975 1.959 1.974 1.948 0.011
0.009 0.011 0.010 0.012 0.231 0.235 0.230
20 11.127 0.282 0.276 1.958 1.976 1.962 1.973 1.953 0.010
0.008 0.010 0.009 0.010 0.229 0.240 0.232
21 11.113 0.296 0.262 1.948 1.975 1.958 1.975 1.950 0.011
0.009 0.011 0.010 0.011 0.232 0.235 0.230
22 11.130 0.189 0.358 1.961 1.975 1.949 1.972 1.962 0.010
0.008 0.008 0.008 0.010 0.228 0.250 0.243
23 11.109 0.293 0.264 1.949 1.974 1.959 1.974 1.947 0.011
0.010 0.011 0.010 0.012 0.230 0.235 0.231
24 11.119 0.300 0.259 1.956 1.975 1.959 1.975 1.946 0.011
0.009 0.011 0.009 0.011 0.229 0.236 0.232
37 11.154 0.315 0.249 1.972 1.979 1.971 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 1.978 1.970 0.007
0.005 0.007 0.006 0.007 0.232 0.225 0.232
39 11.148 0.305 0.255 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.231 0.223 0.233
40 11.153 0.315 0.250 1.971 1.979 1.970 1.978 1.971 0.007
0.005 0.007 0.006 0.007 0.232 0.225 0.232
41 11.153 0.313 0.251 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.005 0.007 0.231 0.224 0.233
42 11.153 0.314 0.250 1.971 1.979 1.970 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 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.234
44 11.154 0.314 0.250 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.224 0.234
45 11.154 0.314 0.250 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.231 0.223 0.234
46 11.151 0.310 0.252 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.232 0.223 0.233
47 11.154 0.316 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 0.234
48 11.153 0.312 0.251 1.972 1.978 1.971 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.232 0.224 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 1.973 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 0.232 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 1.973 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 0.005
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 0.230
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 0.231
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 0.231
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 0.233 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 11.169 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
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 0.201 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 2.606 1.762 0.004 0.167 0.275 0.140 0.018 0.040 0.010
0.036 0.049 0.037 0.042 0.026
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1227 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.48215016 0.42158161 0.37228790 1 1 O
0.48444296 0.92065569 0.37175045 1 2 O
0.98453097 0.17059475 0.37228361 1 3 O
0.98519239 0.66981751 0.37252029 1 4 O
0.65104386 0.17038679 0.37236188 1 5 O
0.65089148 0.67042747 0.37240534 1 6 O
0.81800871 0.42073824 0.37185797 1 7 O
0.81755531 0.92078375 0.37177591 1 8 O
0.15477792 0.42407435 0.37393845 1 9 O
0.15101152 0.92066442 0.37183954 1 10 O
0.31758450 0.17065620 0.37239914 1 11 O
0.31628709 0.66652160 0.37369698 1 12 O
0.65185254 0.33692790 0.36382687 2 13 Zn
0.65116047 0.83720334 0.36382364 2 14 Zn
0.97993457 0.33512940 0.36361438 2 15 Zn
0.98422844 0.83750664 0.36383529 2 16 Zn
0.32158112 0.33308353 0.36308226 2 17 Zn
0.31762847 0.83970543 0.36372117 2 18 Zn
0.48431922 0.08775635 0.36367282 2 19 Zn
0.48829102 0.58808243 0.36318061 2 20 Zn
0.15114734 0.08743286 0.36368024 2 21 Zn
0.14488979 0.59375878 0.36108836 2 22 Zn
0.81767249 0.08788644 0.36371464 2 23 Zn
0.81707546 0.58810812 0.36363353 2 24 Zn
0.65093465 0.32907040 0.32104664 1 25 O
0.65105735 0.82892673 0.32106275 1 26 O
0.98500741 0.32951162 0.32120455 1 27 O
0.98436775 0.82915146 0.32109086 1 28 O
0.31723559 0.32927466 0.32114099 1 29 O
0.31774789 0.82872560 0.32113136 1 30 O
0.48441445 0.08117252 0.32067471 1 31 O
0.48425475 0.58129886 0.32071722 1 32 O
0.15121384 0.08113738 0.32073997 1 33 O
0.15124249 0.58085568 0.32095132 1 34 O
0.81754015 0.08100851 0.32071791 1 35 O
0.81760540 0.58114730 0.32071696 1 36 O
0.81761375 0.41263589 0.30915800 2 37 Zn
0.81778056 0.91285112 0.30915634 2 38 Zn
0.15111272 0.41278078 0.30898181 2 39 Zn
0.15108372 0.91280083 0.30915734 2 40 Zn
0.48444252 0.41269944 0.30915449 2 41 Zn
0.48428235 0.91284605 0.30916896 2 42 Zn
0.65103507 0.16283125 0.30769434 2 43 Zn
0.65098220 0.66267232 0.30768039 2 44 Zn
0.31778371 0.16288173 0.30770231 2 45 Zn
0.31770086 0.66281687 0.30766238 2 46 Zn
0.98430029 0.16285822 0.30789398 2 47 Zn
0.98443197 0.66286888 0.30785549 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
0.24372158 0.51580173 0.40932208 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 -7.9253 D
Electric field for dipole correction = 0.000000 -0.000000 0.002191 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.3712 -117976.0459 -117976.1463 0.9482 -5.0994
Dipole moment in unit cell = 0.0000 -0.0000 26.3055 D
Electric field for dipole correction = -0.000000 0.000000 -0.007271 Ry/Bohr/e
siesta: 2 -118128.7564 -117964.8540 -117964.8950 2.6404 -1.2218
Dipole moment in unit cell = -0.0000 0.0000 -6.9236 D
Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e
siesta: 3 -117976.5983 -117976.0233 -117976.1653 0.6659 -5.0511
Dipole moment in unit cell = -0.0000 0.0000 -5.9536 D
Electric field for dipole correction = 0.000000 -0.000000 0.001646 Ry/Bohr/e
siesta: 4 -117976.6186 -117975.9616 -117976.0312 0.1533 -4.9972
Dipole moment in unit cell = -0.0000 0.0000 -6.6429 D
Electric field for dipole correction = 0.000000 -0.000000 0.001836 Ry/Bohr/e
siesta: 5 -117976.4181 -117976.0011 -117976.0959 0.0592 -5.0245
Dipole moment in unit cell = -0.0000 0.0000 -6.9831 D
Electric field for dipole correction = 0.000000 -0.000000 0.001930 Ry/Bohr/e
siesta: 6 -117976.4647 -117976.0177 -117976.1251 0.4170 -5.0111
Dipole moment in unit cell = -0.0000 0.0000 -7.0598 D
Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e
siesta: 7 -117976.4008 -117976.0109 -117976.0974 0.1220 -4.9736
Dipole moment in unit cell = -0.0000 0.0000 -6.9871 D
Electric field for dipole correction = 0.000000 -0.000000 0.001931 Ry/Bohr/e
siesta: 8 -117976.3943 -117976.0069 -117976.1103 0.0421 -4.9660
Dipole moment in unit cell = -0.0000 0.0000 -6.8324 D
Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e
siesta: 9 -117976.4004 -117976.0074 -117976.1132 0.0899 -4.9572
Dipole moment in unit cell = -0.0000 0.0000 -6.8537 D
Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e
siesta: 10 -117976.3829 -117976.0244 -117976.1281 0.0472 -4.9762
Dipole moment in unit cell = -0.0000 0.0000 -6.8184 D
Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e
siesta: 11 -117976.3810 -117976.0303 -117976.1340 0.0469 -4.9794
Dipole moment in unit cell = -0.0000 0.0000 -6.9010 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 12 -117976.3770 -117976.0747 -117976.1779 0.0614 -4.9722
Dipole moment in unit cell = -0.0000 0.0000 -6.8990 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 13 -117976.3786 -117976.0953 -117976.1961 0.0680 -4.9767
Dipole moment in unit cell = -0.0000 0.0000 -6.7367 D
Electric field for dipole correction = 0.000000 -0.000000 0.001862 Ry/Bohr/e
siesta: 14 -117976.3775 -117976.1241 -117976.2240 0.0726 -4.9836
Dipole moment in unit cell = -0.0000 0.0000 -6.7453 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 15 -117976.3734 -117976.1356 -117976.2382 0.0199 -4.9932
Dipole moment in unit cell = -0.0000 0.0000 -6.6955 D
Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e
siesta: 16 -117976.3720 -117976.1658 -117976.2679 0.0325 -5.0044
Dipole moment in unit cell = -0.0000 0.0000 -6.6965 D
Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e
siesta: 17 -117976.3715 -117976.1773 -117976.2802 0.0335 -5.0061
Dipole moment in unit cell = -0.0000 0.0000 -6.6919 D
Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e
siesta: 18 -117976.3708 -117976.1902 -117976.2933 0.0187 -5.0101
Dipole moment in unit cell = -0.0000 0.0000 -6.7313 D
Electric field for dipole correction = 0.000000 -0.000000 0.001861 Ry/Bohr/e
siesta: 19 -117976.3694 -117976.2191 -117976.3222 0.0133 -5.0050
Dipole moment in unit cell = -0.0000 0.0000 -6.7234 D
Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e
siesta: 20 -117976.3692 -117976.2297 -117976.3327 0.0163 -5.0055
Dipole moment in unit cell = -0.0000 0.0000 -6.7341 D
Electric field for dipole correction = 0.000000 -0.000000 0.001861 Ry/Bohr/e
siesta: 21 -117976.3682 -117976.2527 -117976.3558 0.0108 -5.0033
Dipole moment in unit cell = -0.0000 0.0000 -6.7570 D
Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e
siesta: 22 -117976.3676 -117976.2748 -117976.3781 0.0044 -5.0006
Dipole moment in unit cell = -0.0000 0.0000 -6.7688 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 23 -117976.3676 -117976.2909 -117976.3943 0.0061 -4.9997
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: 24 -117976.3676 -117976.2976 -117976.4010 0.0059 -5.0003
Dipole moment in unit cell = -0.0000 0.0000 -6.7479 D
Electric field for dipole correction = 0.000000 -0.000000 0.001865 Ry/Bohr/e
siesta: 25 -117976.3676 -117976.3139 -117976.4173 0.0037 -5.0004
Dipole moment in unit cell = -0.0000 0.0000 -6.7230 D
Electric field for dipole correction = 0.000000 -0.000000 0.001858 Ry/Bohr/e
siesta: 26 -117976.3679 -117976.3248 -117976.4281 0.0016 -5.0024
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: 27 -117976.3679 -117976.3266 -117976.4298 0.0016 -5.0027
Dipole moment in unit cell = -0.0000 0.0000 -6.7050 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 28 -117976.3680 -117976.3369 -117976.4401 0.0011 -5.0050
Dipole moment in unit cell = -0.0000 0.0000 -6.7039 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 29 -117976.3680 -117976.3395 -117976.4426 0.0013 -5.0052
Dipole moment in unit cell = -0.0000 0.0000 -6.7045 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 30 -117976.3680 -117976.3412 -117976.4444 0.0014 -5.0051
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: 31 -117976.3680 -117976.3426 -117976.4458 0.0014 -5.0049
Dipole moment in unit cell = -0.0000 0.0000 -6.7081 D
Electric field for dipole correction = 0.000000 -0.000000 0.001854 Ry/Bohr/e
siesta: 32 -117976.3680 -117976.3473 -117976.4504 0.0013 -5.0044
Dipole moment in unit cell = -0.0000 0.0000 -6.7133 D
Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e
siesta: 33 -117976.3679 -117976.3567 -117976.4599 0.0011 -5.0038
Dipole moment in unit cell = -0.0000 0.0000 -6.7139 D
Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e
siesta: 34 -117976.3678 -117976.3574 -117976.4605 0.0011 -5.0037
Dipole moment in unit cell = -0.0000 0.0000 -6.7174 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 35 -117976.3679 -117976.3607 -117976.4639 0.0006 -5.0036
Dipole moment in unit cell = -0.0000 0.0000 -6.7167 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 36 -117976.3679 -117976.3616 -117976.4648 0.0005 -5.0037
Dipole moment in unit cell = -0.0000 0.0000 -6.7147 D
Electric field for dipole correction = 0.000000 -0.000000 0.001856 Ry/Bohr/e
siesta: E_KS(eV) = -117976.3632
siesta: Atomic forces (eV/Ang):
1 0.133213 0.059980 0.611292
2 0.100347 0.031251 0.248859
3 0.046463 -0.210814 0.256716
4 -0.680888 0.386742 0.595353
5 -0.033879 -0.001627 0.197277
6 0.227787 0.192362 0.296631
7 -0.182400 0.219859 0.321965
8 -0.000915 0.027204 0.211770
9 0.435900 0.631797 1.635591
10 -0.112575 0.014857 0.274255
11 -0.013764 -0.457642 0.328509
12 -0.182649 -0.478399 1.155367
13 -0.239431 0.140993 0.121069
14 0.000777 0.003428 0.050197
15 0.560102 0.319539 0.143605
16 -0.032094 -0.052290 0.090504
17 -0.318407 0.026421 -0.117648
18 0.030162 -0.689681 0.166959
19 0.022309 -0.023445 0.050395
20 -0.294535 -0.009724 -0.057334
21 -0.025259 0.041904 0.044791
22 0.226877 -0.021466 -0.408731
23 0.010972 -0.052221 0.040797
24 0.080518 -0.037748 0.071874
25 -0.041494 0.015716 0.095715
26 -0.012504 -0.035819 0.037495
27 0.083019 0.058836 0.118961
28 0.043398 -0.074453 0.054266
29 -0.039655 0.039760 -0.056335
30 -0.032010 -0.135171 0.156571
31 -0.022875 0.000202 0.019848
32 -0.064209 -0.031517 0.004723
33 0.006094 -0.001882 0.021551
34 0.033332 -0.097961 -0.670201
35 0.010373 0.009493 0.026212
36 0.047214 -0.032241 0.030375
37 0.006758 0.037048 -0.039760
38 -0.032299 -0.008861 -0.027295
39 -0.009384 -0.092169 -0.167326
40 -0.019295 0.034604 -0.035096
41 0.002129 0.016546 -0.096551
42 0.047690 0.010262 -0.028075
43 0.000762 0.002007 -0.022679
44 0.041931 0.080429 -0.061379
45 -0.007170 -0.033103 -0.054773
46 0.093772 0.063079 -0.171425
47 0.007886 -0.007822 -0.032252
48 -0.149469 0.083218 -0.166398
49 0.010456 0.002371 -0.022144
50 -0.002628 -0.006742 -0.035366
51 0.002714 0.027136 -0.037946
52 0.005753 -0.002456 -0.020335
53 -0.011833 0.006094 -0.021189
54 -0.001472 -0.011410 -0.027396
55 0.000062 0.008609 -0.034357
56 -0.002709 0.008573 -0.012469
57 -0.004342 0.013784 -0.063184
58 0.018634 -0.015152 -0.035792
59 -0.002711 0.018814 -0.028722
60 -0.018634 -0.006256 -0.022245
61 -0.011409 -0.006962 0.074289
62 -0.009630 -0.020674 0.070374
63 0.007319 -0.008230 0.068309
64 0.008803 -0.019215 0.055011
65 0.012874 -0.011900 0.072509
66 0.007046 -0.006165 0.036874
67 0.011020 -0.011494 -0.040732
68 0.000676 0.010913 -0.034292
69 -0.010518 -0.015080 -0.030034
70 0.000471 0.006882 -0.024159
71 0.002774 -0.004666 -0.025692
72 0.001428 0.011458 -0.031012
73 0.001709 0.008204 -0.049467
74 0.000027 0.012239 -0.043932
75 0.001502 0.008991 -0.046780
76 0.002601 0.012598 -0.038744
77 0.001000 0.008699 -0.049851
78 0.002109 0.008772 -0.046383
79 -0.001664 -0.000379 -0.008354
80 0.000085 -0.005189 -0.006233
81 0.002205 -0.001680 -0.011530
82 -0.000300 -0.003889 -0.007121
83 0.002028 -0.002153 -0.009125
84 0.001498 -0.005884 -0.001327
85 0.000443 0.034258 0.095991
86 0.000534 0.034315 0.094077
87 -0.001345 0.039627 0.102718
88 -0.003115 0.034116 0.098072
89 -0.001151 0.032904 0.103461
90 -0.000232 0.033705 0.099892
91 0.000898 -0.015360 -0.091030
92 -0.000267 -0.017445 -0.099715
93 -0.000531 -0.016496 -0.094954
94 0.000681 -0.019475 -0.099797
95 -0.001192 -0.017956 -0.097440
96 -0.000902 -0.012497 -0.096084
97 0.000189 0.021848 0.153264
98 0.000827 0.021524 0.155071
99 -0.000371 0.022494 0.154548
100 0.000433 0.022203 0.155049
101 0.000710 0.021165 0.153970
102 0.000376 0.021547 0.154648
103 0.002312 -0.017049 0.014165
104 0.002276 -0.018152 0.014653
105 -0.001219 -0.016828 0.012321
106 -0.000824 -0.017752 0.012189
107 -0.000695 -0.015632 0.013659
108 -0.000242 -0.017010 0.016009
109 -0.000165 -0.170116 -0.168583
110 0.000522 -0.169620 -0.169816
111 0.000251 -0.169204 -0.168984
112 -0.000188 -0.168986 -0.169477
113 -0.001178 -0.168448 -0.169916
114 -0.001297 -0.169618 -0.169765
115 -0.000471 0.069899 -0.202668
116 -0.001206 0.070488 -0.202478
117 -0.000484 0.069596 -0.201246
118 -0.000844 0.068449 -0.203186
119 0.000629 0.067125 -0.203106
120 0.000147 0.070120 -0.202013
121 -0.000130 0.066807 -0.341911
122 -0.000326 0.066545 -0.339345
123 0.000088 0.067732 -0.336342
124 0.000346 0.067504 -0.336047
125 -0.000077 0.066195 -0.349725
126 0.000168 0.065147 -0.350575
127 -0.000028 -0.030151 -0.205463
128 -0.000007 -0.030634 -0.207846
129 0.000057 -0.030981 -0.210399
130 -0.000022 -0.031062 -0.210039
131 -0.000012 -0.029028 -0.197152
132 -0.000031 -0.029037 -0.196225
133 0.037420 -0.248816 -1.590641
----------------------------------------
Tot -0.189674 -0.522000 -1.300523
----------------------------------------
Max 1.635591
Res 0.187584 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.635591 constrained
Stress-tensor-Voigt (kbar): -24.80 -23.27 -15.05 0.52 -0.04 0.02
(Free)E + p*V (eV/cell) -117906.8466
Target enthalpy (eV/cell) -117976.4663
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 1.854 -0.032 1.661 1.865 1.670 -0.079 -0.132 -0.081
0.007 0.006 0.004 0.006 0.007
2 6.757 1.844 -0.027 1.644 1.919 1.641 -0.078 -0.140 -0.076
0.007 0.006 0.004 0.006 0.007
3 6.757 1.845 -0.028 1.644 1.914 1.645 -0.076 -0.140 -0.078
0.007 0.006 0.004 0.006 0.007
4 6.769 1.848 -0.030 1.657 1.900 1.660 -0.081 -0.140 -0.075
0.007 0.006 0.004 0.006 0.007
5 6.747 1.845 -0.026 1.629 1.919 1.640 -0.075 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
6 6.759 1.845 -0.028 1.633 1.906 1.665 -0.077 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
7 6.765 1.843 -0.028 1.633 1.919 1.664 -0.078 -0.142 -0.077
0.007 0.006 0.004 0.006 0.007
8 6.750 1.845 -0.027 1.632 1.916 1.645 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.721 1.852 -0.031 1.697 1.720 1.718 -0.089 -0.083 -0.091
0.006 0.006 0.004 0.005 0.008
10 6.759 1.844 -0.027 1.652 1.918 1.638 -0.079 -0.140 -0.076
0.007 0.006 0.004 0.006 0.007
11 6.761 1.845 -0.028 1.654 1.911 1.643 -0.076 -0.139 -0.079
0.007 0.006 0.004 0.006 0.007
12 6.718 1.859 -0.032 1.681 1.765 1.679 -0.085 -0.098 -0.080
0.007 0.006 0.004 0.006 0.006
25 6.817 1.859 -0.044 1.758 1.771 1.755 -0.104 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.758 1.763 1.754 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.821 1.858 -0.044 1.763 1.769 1.757 -0.105 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.815 1.859 -0.043 1.758 1.770 1.753 -0.103 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.825 1.858 -0.044 1.765 1.773 1.758 -0.106 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
30 6.819 1.858 -0.043 1.761 1.770 1.756 -0.104 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
31 6.813 1.859 -0.043 1.757 1.767 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 1.758 1.773 1.755 -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 1.766 1.751 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.841 1.858 -0.047 1.775 1.775 1.770 -0.109 -0.110 -0.108
0.007 0.009 0.006 0.008 0.007
35 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
36 6.813 1.858 -0.043 1.755 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 1.758 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 1.754 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.825 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
52 6.821 1.854 -0.042 1.768 1.755 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 1.855 -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 6.824 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
56 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
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 6.824 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
59 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
60 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
73 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
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 1.770 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 6.829 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 1.748 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 11.124 0.306 0.256 1.956 1.975 1.962 1.977 1.949 0.011
0.009 0.010 0.009 0.011 0.231 0.234 0.231
14 11.110 0.294 0.263 1.951 1.975 1.957 1.975 1.946 0.011
0.010 0.011 0.010 0.012 0.230 0.234 0.232
15 11.129 0.311 0.251 1.960 1.975 1.963 1.978 1.955 0.010
0.008 0.010 0.007 0.009 0.232 0.235 0.223
16 11.117 0.299 0.260 1.951 1.976 1.960 1.975 1.949 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.232
17 11.129 0.266 0.290 1.960 1.970 1.961 1.978 1.957 0.010
0.009 0.009 0.007 0.009 0.237 0.240 0.225
18 11.128 0.313 0.251 1.954 1.978 1.962 1.975 1.956 0.010
0.008 0.010 0.009 0.010 0.223 0.234 0.235
19 11.116 0.298 0.262 1.950 1.975 1.960 1.974 1.949 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
20 11.131 0.285 0.274 1.959 1.976 1.962 1.972 1.954 0.010
0.008 0.010 0.009 0.010 0.230 0.238 0.233
21 11.116 0.298 0.260 1.948 1.975 1.959 1.975 1.951 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.230
22 11.123 0.192 0.352 1.964 1.976 1.953 1.971 1.964 0.009
0.007 0.007 0.008 0.009 0.228 0.241 0.243
23 11.113 0.296 0.263 1.950 1.974 1.960 1.974 1.947 0.011
0.009 0.011 0.010 0.012 0.230 0.235 0.231
24 11.123 0.303 0.258 1.957 1.976 1.961 1.976 1.947 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.232
37 11.156 0.317 0.248 1.972 1.979 1.971 1.979 1.970 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.232
38 11.152 0.313 0.250 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 11.146 0.301 0.256 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.229 0.224 0.233
40 11.155 0.316 0.249 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.232 0.225 0.232
41 11.154 0.313 0.251 1.972 1.979 1.971 1.979 1.970 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.233
42 11.153 0.315 0.249 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.232 0.225 0.231
43 11.155 0.316 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.231 0.224 0.234
44 11.154 0.313 0.250 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.231 0.224 0.233
45 11.154 0.314 0.250 1.972 1.978 1.971 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.230 0.224 0.234
46 11.151 0.307 0.253 1.973 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.224 0.232
47 11.154 0.316 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 0.234
48 11.154 0.309 0.253 1.973 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.005 0.007 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 1.973 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 0.244 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 11.169 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 11.169 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 0.201 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 1.667 0.004 0.174 0.286 0.146 0.022 0.042 0.012
0.038 0.049 0.041 0.042 0.030
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1231 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.48035417 0.42219813 0.37305064 1 1 O
0.48449138 0.92051723 0.37207156 1 2 O
0.98464771 0.17069951 0.37261456 1 3 O
0.98586113 0.66928920 0.37303418 1 4 O
0.65108273 0.17031550 0.37266046 1 5 O
0.65079520 0.67039444 0.37272332 1 6 O
0.81832253 0.42067054 0.37224033 1 7 O
0.81749411 0.92077081 0.37208483 1 8 O
0.15783414 0.42676055 0.37600923 1 9 O
0.15100418 0.92056407 0.37218984 1 10 O
0.31744490 0.17080680 0.37274119 1 11 O
0.31508292 0.66329831 0.37511889 1 12 O
0.65254041 0.33678257 0.36394034 2 13 Zn
0.65128271 0.83729339 0.36394296 2 14 Zn
0.97633470 0.33344575 0.36354655 2 15 Zn
0.98413690 0.83777503 0.36394357 2 16 Zn
0.32476244 0.32979296 0.36258964 2 17 Zn
0.31757725 0.84181739 0.36374675 2 18 Zn
0.48424171 0.08768411 0.36375688 2 19 Zn
0.49144852 0.58826897 0.36286370 2 20 Zn
0.15117963 0.08715151 0.36376629 2 21 Zn
0.13983429 0.59864263 0.35905758 2 22 Zn
0.81769137 0.08797841 0.36382547 2 23 Zn
0.81660508 0.58836829 0.36368553 2 24 Zn
0.65082846 0.32913748 0.32096808 1 25 O
0.65105362 0.82891688 0.32100267 1 26 O
0.98551241 0.32972962 0.32120112 1 27 O
0.98433964 0.82911377 0.32099748 1 28 O
0.31682505 0.32948808 0.32113441 1 29 O
0.31774768 0.82847474 0.32110878 1 30 O
0.48442773 0.08118492 0.32058480 1 31 O
0.48410722 0.58141013 0.32066442 1 32 O
0.15118475 0.08121038 0.32065430 1 33 O
0.15129509 0.58068869 0.32103952 1 34 O
0.81757353 0.08098876 0.32061626 1 35 O
0.81767211 0.58119786 0.32063219 1 36 O
0.81756144 0.41244245 0.30918169 2 37 Zn
0.81785779 0.91285585 0.30917666 2 38 Zn
0.15113709 0.41271816 0.30887177 2 39 Zn
0.15108966 0.91275985 0.30918750 2 40 Zn
0.48447423 0.41255401 0.30916155 2 41 Zn
0.48417899 0.91282175 0.30918753 2 42 Zn
0.65103251 0.16267312 0.30771409 2 43 Zn
0.65093943 0.66238259 0.30770104 2 44 Zn
0.31780585 0.16275054 0.30772690 2 45 Zn
0.31765829 0.66264191 0.30763970 2 46 Zn
0.98424424 0.16273356 0.30789554 2 47 Zn
0.98447467 0.66275742 0.30788391 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
0.24501177 0.51413175 0.40896932 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 -8.0420 D
Electric field for dipole correction = 0.000000 -0.000000 0.002223 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.9153 -117976.2187 -117976.3219 0.9531 -5.1796
Dipole moment in unit cell = 0.0000 -0.0000 25.0060 D
Electric field for dipole correction = -0.000000 0.000000 -0.006912 Ry/Bohr/e
siesta: 2 -118113.8273 -117965.5031 -117965.5457 2.2769 -1.3322
Dipole moment in unit cell = -0.0000 0.0000 -6.9360 D
Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e
siesta: 3 -117977.0599 -117976.2153 -117976.3622 0.7701 -5.1134
Dipole moment in unit cell = -0.0000 0.0000 -6.1923 D
Electric field for dipole correction = 0.000000 -0.000000 0.001712 Ry/Bohr/e
siesta: 4 -117976.7092 -117976.1833 -117976.2553 0.0677 -5.0449
Dipole moment in unit cell = -0.0000 0.0000 -7.1156 D
Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e
siesta: 5 -117976.9597 -117976.2160 -117976.3338 0.7237 -5.0669
Dipole moment in unit cell = -0.0000 0.0000 -7.0686 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 6 -117976.6661 -117976.1996 -117976.2622 0.3847 -4.9610
Dipole moment in unit cell = -0.0000 0.0000 -7.1469 D
Electric field for dipole correction = 0.000000 -0.000000 0.001975 Ry/Bohr/e
siesta: 7 -117976.6722 -117976.2023 -117976.2867 0.4002 -4.9519
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: 8 -117976.6217 -117976.2005 -117976.2817 0.1457 -4.9092
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: 9 -117976.6078 -117976.2034 -117976.3044 0.1058 -4.9173
Dipole moment in unit cell = -0.0000 0.0000 -6.8756 D
Electric field for dipole correction = 0.000000 -0.000000 0.001900 Ry/Bohr/e
siesta: 10 -117976.5984 -117976.2188 -117976.3214 0.1750 -4.9537
Dipole moment in unit cell = -0.0000 0.0000 -6.8133 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 11 -117976.6035 -117976.2369 -117976.3324 0.2160 -4.9620
Dipole moment in unit cell = -0.0000 0.0000 -6.6752 D
Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e
siesta: 12 -117976.5819 -117976.2693 -117976.3591 0.1069 -4.9453
Dipole moment in unit cell = -0.0000 0.0000 -6.7201 D
Electric field for dipole correction = 0.000000 -0.000000 0.001857 Ry/Bohr/e
siesta: 13 -117976.5794 -117976.2818 -117976.3868 0.0549 -4.9489
Dipole moment in unit cell = -0.0000 0.0000 -6.6720 D
Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e
siesta: 14 -117976.5795 -117976.3030 -117976.4056 0.0432 -4.9692
Dipole moment in unit cell = -0.0000 0.0000 -6.5701 D
Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e
siesta: 15 -117976.5735 -117976.3345 -117976.4325 0.0298 -4.9852
Dipole moment in unit cell = -0.0000 0.0000 -6.5560 D
Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e
siesta: 16 -117976.5718 -117976.3451 -117976.4467 0.0146 -4.9905
Dipole moment in unit cell = -0.0000 0.0000 -6.5356 D
Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e
siesta: 17 -117976.5700 -117976.3716 -117976.4729 0.0154 -4.9983
Dipole moment in unit cell = -0.0000 0.0000 -6.4981 D
Electric field for dipole correction = 0.000000 -0.000000 0.001796 Ry/Bohr/e
siesta: 18 -117976.5700 -117976.3982 -117976.5002 0.0192 -5.0067
Dipole moment in unit cell = -0.0000 0.0000 -6.5853 D
Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e
siesta: 19 -117976.5695 -117976.4067 -117976.5082 0.0201 -4.9927
Dipole moment in unit cell = -0.0000 0.0000 -6.5986 D
Electric field for dipole correction = 0.000000 -0.000000 0.001824 Ry/Bohr/e
siesta: 20 -117976.5682 -117976.4473 -117976.5472 0.0087 -4.9889
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: 21 -117976.5681 -117976.4643 -117976.5649 0.0155 -4.9835
Dipole moment in unit cell = -0.0000 0.0000 -6.6494 D
Electric field for dipole correction = 0.000000 -0.000000 0.001838 Ry/Bohr/e
siesta: 22 -117976.5675 -117976.4869 -117976.5871 0.0126 -4.9794
Dipole moment in unit cell = -0.0000 0.0000 -6.6150 D
Electric field for dipole correction = 0.000000 -0.000000 0.001828 Ry/Bohr/e
siesta: 23 -117976.5667 -117976.4960 -117976.5965 0.0049 -4.9836
Dipole moment in unit cell = -0.0000 0.0000 -6.6280 D
Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e
siesta: 24 -117976.5668 -117976.4918 -117976.5933 0.0056 -4.9818
Dipole moment in unit cell = -0.0000 0.0000 -6.5902 D
Electric field for dipole correction = 0.000000 -0.000000 0.001822 Ry/Bohr/e
siesta: 25 -117976.5666 -117976.5171 -117976.6184 0.0039 -4.9862
Dipole moment in unit cell = -0.0000 0.0000 -6.5858 D
Electric field for dipole correction = 0.000000 -0.000000 0.001820 Ry/Bohr/e
siesta: 26 -117976.5666 -117976.5193 -117976.6206 0.0040 -4.9870
Dipole moment in unit cell = -0.0000 0.0000 -6.5725 D
Electric field for dipole correction = 0.000000 -0.000000 0.001817 Ry/Bohr/e
siesta: 27 -117976.5665 -117976.5316 -117976.6330 0.0041 -4.9895
Dipole moment in unit cell = -0.0000 0.0000 -6.5768 D
Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e
siesta: 28 -117976.5665 -117976.5488 -117976.6504 0.0021 -4.9885
Dipole moment in unit cell = -0.0000 0.0000 -6.5566 D
Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e
siesta: 29 -117976.5665 -117976.5578 -117976.6594 0.0015 -4.9912
Dipole moment in unit cell = -0.0000 0.0000 -6.5653 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 30 -117976.5665 -117976.5592 -117976.6609 0.0010 -4.9900
Dipole moment in unit cell = -0.0000 0.0000 -6.5625 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: 31 -117976.5664 -117976.5608 -117976.6624 0.0010 -4.9905
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: 32 -117976.5663 -117976.5609 -117976.6625 0.0010 -4.9902
Dipole moment in unit cell = -0.0000 0.0000 -6.5644 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: 33 -117976.5663 -117976.5649 -117976.6665 0.0010 -4.9903
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: 34 -117976.5662 -117976.5658 -117976.6675 0.0009 -4.9899
Dipole moment in unit cell = -0.0000 0.0000 -6.5664 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 35 -117976.5664 -117976.5695 -117976.6712 0.0007 -4.9901
Dipole moment in unit cell = -0.0000 0.0000 -6.5664 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 36 -117976.5664 -117976.5700 -117976.6716 0.0007 -4.9901
Dipole moment in unit cell = -0.0000 0.0000 -6.5663 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 37 -117976.5664 -117976.5697 -117976.6713 0.0007 -4.9899
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: 38 -117976.5663 -117976.5710 -117976.6726 0.0004 -4.9903
Dipole moment in unit cell = -0.0000 0.0000 -6.5664 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: E_KS(eV) = -117976.5702
siesta: Atomic forces (eV/Ang):
1 0.373200 0.021471 0.610084
2 0.173907 0.070634 0.201960
3 0.076938 -0.384942 0.250437
4 -1.247226 0.718434 0.865263
5 -0.069633 0.014616 0.161454
6 0.440323 0.371064 0.351488
7 -0.369272 0.422844 0.297057
8 0.006081 0.053059 0.145382
9 0.506910 0.774537 1.395940
10 -0.203596 0.037766 0.229240
11 -0.022193 -0.871590 0.402993
12 -0.311158 -0.574770 0.963637
13 -0.495118 0.234370 0.139700
14 -0.021069 -0.009772 0.006621
15 0.845464 0.391355 0.230381
16 -0.045296 -0.130908 0.098887
17 -0.436488 0.578444 0.054398
18 0.060300 -1.015188 0.241938
19 0.060442 -0.029433 0.029378
20 -0.677605 -0.151122 0.120587
21 -0.051274 0.115379 0.023709
22 1.315660 -0.837119 1.248306
23 0.014902 -0.116496 -0.001813
24 0.218600 -0.135100 0.100383
25 -0.055204 0.014868 0.226734
26 -0.020987 -0.064471 0.111591
27 0.063839 0.067110 0.201472
28 0.088632 -0.143585 0.168827
29 -0.015993 0.043351 -0.105954
30 -0.062118 -0.196541 0.282623
31 -0.044852 -0.000980 0.105381
32 -0.099173 -0.077048 0.039221
33 0.015656 -0.015651 0.102789
34 0.150881 -0.269235 -1.812535
35 0.013959 0.020008 0.121988
36 0.087760 -0.065775 0.121657
37 0.017151 0.081157 -0.095206
38 -0.073180 -0.004493 -0.065569
39 -0.018618 -0.163626 -0.208957
40 -0.029060 0.077527 -0.087154
41 0.008736 0.045368 -0.177317
42 0.093918 0.019585 -0.065062
43 0.003729 0.025437 -0.059719
44 0.076972 0.187958 -0.124716
45 -0.016427 -0.030746 -0.114861
46 0.198665 0.152678 -0.289443
47 0.021232 0.013559 -0.064132
48 -0.306242 0.187011 -0.360778
49 0.020438 0.000196 -0.008884
50 0.001046 -0.010795 -0.037899
51 0.009224 0.052819 -0.022101
52 0.011950 -0.011454 -0.010701
53 -0.027638 0.011976 -0.000035
54 -0.011107 -0.019010 -0.022316
55 -0.001076 0.013148 -0.036096
56 -0.009171 -0.000011 -0.004436
57 -0.000365 0.027211 -0.062056
58 0.044018 -0.033497 0.003130
59 -0.005516 0.034866 -0.017332
60 -0.037004 -0.025038 0.016665
61 -0.016034 -0.008596 0.077903
62 -0.018593 -0.023925 0.070703
63 0.012087 -0.007683 0.072739
64 0.024517 -0.021185 0.042457
65 0.012657 -0.014463 0.076253
66 -0.000078 0.003674 -0.005702
67 0.026745 -0.026859 -0.057697
68 0.001507 0.029225 -0.040637
69 -0.031571 -0.027364 -0.041576
70 -0.002453 0.018667 -0.022371
71 0.007716 -0.013223 -0.025968
72 0.003630 0.014430 -0.025080
73 0.002645 0.008085 -0.052885
74 0.001748 0.013277 -0.042533
75 0.000301 0.008502 -0.049755
76 -0.000255 0.013542 -0.035910
77 0.000984 0.008585 -0.051407
78 0.003067 0.007856 -0.040126
79 -0.004362 0.002074 -0.005431
80 -0.000322 -0.008939 -0.004635
81 0.005533 0.000493 -0.009010
82 0.000565 -0.006654 -0.006669
83 0.001239 -0.000158 -0.011218
84 0.001032 -0.007202 -0.003123
85 -0.000258 0.032911 0.096856
86 -0.000750 0.035175 0.092521
87 -0.000616 0.038390 0.103748
88 -0.002068 0.034906 0.094925
89 -0.001058 0.032491 0.105675
90 0.000086 0.034639 0.100368
91 0.000919 -0.016778 -0.093731
92 -0.000601 -0.016173 -0.099090
93 -0.001838 -0.017480 -0.094165
94 -0.000096 -0.018127 -0.098678
95 0.000188 -0.019129 -0.097426
96 0.000214 -0.011114 -0.095182
97 0.000023 0.022083 0.152906
98 0.000603 0.021315 0.155272
99 -0.000163 0.022742 0.154142
100 0.000717 0.021978 0.155367
101 0.000670 0.021198 0.153100
102 0.000363 0.021190 0.154607
103 0.002577 -0.016859 0.013965
104 0.002467 -0.018304 0.014231
105 -0.001462 -0.016572 0.012024
106 -0.001061 -0.017847 0.011788
107 -0.000686 -0.015276 0.013595
108 -0.000194 -0.017041 0.016005
109 0.000026 -0.170145 -0.168176
110 0.000569 -0.169603 -0.169804
111 0.000209 -0.169153 -0.168679
112 -0.000125 -0.168966 -0.169621
113 -0.001369 -0.168455 -0.169509
114 -0.001443 -0.169541 -0.169737
115 -0.000569 0.069812 -0.202637
116 -0.001420 0.070591 -0.202525
117 -0.000514 0.069461 -0.200950
118 -0.000840 0.068562 -0.203061
119 0.000725 0.067054 -0.203070
120 0.000317 0.070121 -0.202050
121 -0.000180 0.066782 -0.342300
122 -0.000321 0.066444 -0.339649
123 0.000136 0.067723 -0.336743
124 0.000368 0.067371 -0.336346
125 -0.000081 0.066142 -0.350059
126 0.000141 0.065045 -0.350857
127 -0.000032 -0.030099 -0.205086
128 0.000004 -0.030593 -0.207431
129 0.000065 -0.030922 -0.210013
130 -0.000016 -0.031026 -0.209612
131 -0.000011 -0.028977 -0.196776
132 -0.000036 -0.028983 -0.195815
133 -0.036716 -0.088983 -2.593973
----------------------------------------
Tot 0.226039 -0.878447 -1.457110
----------------------------------------
Max 2.593973
Res 0.275659 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.593973 constrained
Stress-tensor-Voigt (kbar): -24.55 -22.66 -15.12 0.58 -0.30 0.24
(Free)E + p*V (eV/cell) -117907.9350
Target enthalpy (eV/cell) -117976.6719
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 1.858 -0.032 1.663 1.842 1.673 -0.079 -0.129 -0.081
0.007 0.006 0.004 0.005 0.007
2 6.759 1.844 -0.028 1.645 1.920 1.641 -0.078 -0.140 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.760 1.845 -0.028 1.644 1.915 1.648 -0.075 -0.141 -0.079
0.007 0.006 0.004 0.006 0.007
4 6.771 1.851 -0.031 1.668 1.882 1.663 -0.082 -0.138 -0.074
0.007 0.007 0.005 0.007 0.007
5 6.747 1.845 -0.026 1.627 1.922 1.640 -0.075 -0.140 -0.076
0.007 0.006 0.004 0.006 0.007
6 6.765 1.845 -0.029 1.635 1.908 1.667 -0.078 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
7 6.769 1.843 -0.028 1.636 1.921 1.663 -0.078 -0.142 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.751 1.845 -0.027 1.632 1.915 1.646 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.689 1.845 -0.023 1.709 1.658 1.721 -0.088 -0.072 -0.087
0.005 0.005 0.004 0.005 0.007
10 6.763 1.843 -0.028 1.655 1.920 1.637 -0.079 -0.141 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.767 1.845 -0.029 1.654 1.912 1.647 -0.074 -0.140 -0.080
0.007 0.006 0.004 0.006 0.007
12 6.684 1.860 -0.027 1.687 1.699 1.687 -0.082 -0.086 -0.080
0.007 0.005 0.004 0.005 0.005
25 6.818 1.858 -0.044 1.758 1.775 1.753 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.811 1.859 -0.043 1.757 1.765 1.752 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.822 1.858 -0.044 1.766 1.769 1.757 -0.105 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.817 1.858 -0.043 1.756 1.776 1.752 -0.103 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.769 1.772 1.762 -0.107 -0.111 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.820 1.858 -0.044 1.760 1.772 1.757 -0.104 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
31 6.815 1.859 -0.043 1.756 1.772 1.751 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.823 1.859 -0.044 1.762 1.774 1.756 -0.105 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.758 1.770 1.749 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.859 1.861 -0.051 1.791 1.764 1.786 -0.114 -0.104 -0.113
0.008 0.009 0.007 0.009 0.007
35 6.813 1.859 -0.043 1.756 1.770 1.753 -0.102 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.815 1.858 -0.043 1.755 1.777 1.749 -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 1.759 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 6.827 1.854 -0.042 1.769 1.760 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.041 1.768 1.756 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 1.759 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 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.856 -0.042 1.764 1.763 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.042 1.765 1.763 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 1.765 1.761 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 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.824 1.855 -0.042 1.764 1.764 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.826 1.855 -0.043 1.767 1.762 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 1.770 1.764 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 1.770 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 1.748 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 11.138 0.317 0.252 1.957 1.975 1.964 1.977 1.950 0.010
0.009 0.010 0.008 0.010 0.232 0.234 0.231
14 11.113 0.297 0.261 1.952 1.975 1.958 1.975 1.946 0.011
0.009 0.011 0.009 0.011 0.229 0.234 0.232
15 11.141 0.326 0.247 1.960 1.974 1.964 1.979 1.957 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.221
16 11.125 0.305 0.258 1.952 1.977 1.962 1.975 1.951 0.010
0.009 0.011 0.009 0.011 0.230 0.233 0.234
17 11.132 0.270 0.289 1.961 1.969 1.961 1.978 1.958 0.009
0.009 0.009 0.007 0.009 0.238 0.239 0.225
18 11.142 0.329 0.245 1.955 1.979 1.964 1.974 1.957 0.010
0.007 0.010 0.009 0.010 0.222 0.233 0.238
19 11.123 0.301 0.260 1.951 1.975 1.962 1.974 1.950 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.231
20 11.137 0.291 0.272 1.960 1.975 1.963 1.972 1.956 0.009
0.008 0.010 0.009 0.010 0.230 0.237 0.235
21 11.119 0.301 0.258 1.949 1.975 1.961 1.976 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
22 11.120 0.200 0.348 1.968 1.975 1.952 1.968 1.968 0.007
0.007 0.007 0.008 0.008 0.227 0.232 0.244
23 11.118 0.300 0.261 1.951 1.975 1.961 1.974 1.947 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
24 11.130 0.308 0.255 1.958 1.976 1.963 1.976 1.949 0.010
0.008 0.010 0.008 0.010 0.231 0.234 0.232
37 11.158 0.319 0.247 1.972 1.979 1.972 1.979 1.970 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.232
38 11.151 0.313 0.250 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.005 0.007 0.231 0.225 0.231
39 11.143 0.296 0.258 1.972 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.226 0.226 0.234
40 11.157 0.318 0.248 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
41 11.156 0.313 0.251 1.972 1.980 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.230 0.227 0.232
42 11.153 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
43 11.155 0.316 0.249 1.973 1.978 1.970 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.234
44 11.153 0.312 0.251 1.973 1.978 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.231 0.225 0.232
45 11.155 0.314 0.250 1.972 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.229 0.225 0.234
46 11.150 0.303 0.255 1.973 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.230
47 11.155 0.317 0.248 1.972 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.230 0.224 0.234
48 11.155 0.303 0.257 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.230
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 0.232 0.228 0.233
62 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
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 0.232 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 11.166 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 1.979 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 0.214 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 2.473 1.523 0.005 0.186 0.292 0.158 0.029 0.046 0.019
0.042 0.049 0.046 0.042 0.036
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1236 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.48036299 0.42219511 0.37304689 1 1 O
0.48449114 0.92051791 0.37206999 1 2 O
0.98464714 0.17069900 0.37261293 1 3 O
0.98585785 0.66929179 0.37303166 1 4 O
0.65108254 0.17031585 0.37265899 1 5 O
0.65079567 0.67039460 0.37272176 1 6 O
0.81832099 0.42067087 0.37223846 1 7 O
0.81749442 0.92077088 0.37208332 1 8 O
0.15781914 0.42674737 0.37599907 1 9 O
0.15100422 0.92056456 0.37218812 1 10 O
0.31744558 0.17080606 0.37273951 1 11 O
0.31508883 0.66331413 0.37511191 1 12 O
0.65253703 0.33678328 0.36393979 2 13 Zn
0.65128211 0.83729295 0.36394238 2 14 Zn
0.97635236 0.33345401 0.36354689 2 15 Zn
0.98413735 0.83777372 0.36394304 2 16 Zn
0.32474683 0.32980910 0.36259205 2 17 Zn
0.31757750 0.84180703 0.36374663 2 18 Zn
0.48424209 0.08768447 0.36375647 2 19 Zn
0.49143303 0.58826806 0.36286526 2 20 Zn
0.15117947 0.08715289 0.36376586 2 21 Zn
0.13985910 0.59861866 0.35906754 2 22 Zn
0.81769128 0.08797796 0.36382492 2 23 Zn
0.81660739 0.58836701 0.36368528 2 24 Zn
0.65082898 0.32913715 0.32096847 1 25 O
0.65105363 0.82891693 0.32100296 1 26 O
0.98550994 0.32972855 0.32120114 1 27 O
0.98433978 0.82911395 0.32099794 1 28 O
0.31682707 0.32948703 0.32113445 1 29 O
0.31774768 0.82847598 0.32110889 1 30 O
0.48442767 0.08118486 0.32058525 1 31 O
0.48410795 0.58140958 0.32066468 1 32 O
0.15118489 0.08121002 0.32065472 1 33 O
0.15129483 0.58068951 0.32103909 1 34 O
0.81757337 0.08098885 0.32061676 1 35 O
0.81767179 0.58119761 0.32063261 1 36 O
0.81756170 0.41244340 0.30918157 2 37 Zn
0.81785741 0.91285583 0.30917656 2 38 Zn
0.15113697 0.41271846 0.30887231 2 39 Zn
0.15108963 0.91276005 0.30918735 2 40 Zn
0.48447408 0.41255472 0.30916152 2 41 Zn
0.48417950 0.91282187 0.30918744 2 42 Zn
0.65103253 0.16267390 0.30771400 2 43 Zn
0.65093964 0.66238401 0.30770093 2 44 Zn
0.31780574 0.16275118 0.30772678 2 45 Zn
0.31765850 0.66264276 0.30763981 2 46 Zn
0.98424452 0.16273418 0.30789553 2 47 Zn
0.98447446 0.66275797 0.30788377 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
0.24500544 0.51413994 0.40897106 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)
Dipole moment in unit cell = -0.0000 0.0000 -6.5558 D
Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117976.5657 -117976.5710 -117976.6727 0.0152 -4.9902
Dipole moment in unit cell = -0.0000 0.0000 -7.2055 D
Electric field for dipole correction = 0.000000 -0.000000 0.001992 Ry/Bohr/e
siesta: 2 -117976.7416 -117976.5552 -117976.6577 0.4385 -4.9661
Dipole moment in unit cell = -0.0000 0.0000 -6.5769 D
Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e
siesta: 3 -117976.5667 -117976.5706 -117976.6259 0.0052 -4.9892
Dipole moment in unit cell = -0.0000 0.0000 -6.5694 D
Electric field for dipole correction = 0.000000 -0.000000 0.001816 Ry/Bohr/e
siesta: 4 -117976.5663 -117976.5707 -117976.6718 0.0011 -4.9897
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: 5 -117976.5664 -117976.5704 -117976.6720 0.0003 -4.9903
Dipole moment in unit cell = -0.0000 0.0000 -6.5644 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: E_KS(eV) = -117976.5702
siesta: Atomic forces (eV/Ang):
1 0.370627 0.022233 0.612501
2 0.173578 0.070104 0.203001
3 0.077459 -0.383844 0.251310
4 -1.243996 0.715839 0.867396
5 -0.069624 0.014361 0.162183
6 0.438969 0.370201 0.352480
7 -0.367669 0.422241 0.298193
8 0.006067 0.052986 0.146385
9 0.508347 0.776231 1.405702
10 -0.203248 0.037452 0.230368
11 -0.022759 -0.869020 0.403922
12 -0.310991 -0.577413 0.968967
13 -0.493784 0.233788 0.138490
14 -0.020836 -0.009576 0.005963
15 0.843013 0.390408 0.228471
16 -0.045456 -0.130310 0.097692
17 -0.435230 0.572350 0.051800
18 0.060274 -1.014002 0.240515
19 0.060210 -0.029107 0.029599
20 -0.674489 -0.149712 0.118224
21 -0.051110 0.114879 0.022863
22 1.308226 -0.831495 1.231761
23 0.014781 -0.116220 -0.002396
24 0.217681 -0.134544 0.098976
25 -0.055188 0.014951 0.225603
26 -0.020954 -0.064318 0.111028
27 0.064593 0.067534 0.200945
28 0.088378 -0.143147 0.167768
29 -0.016720 0.044025 -0.105723
30 -0.061904 -0.196541 0.281734
31 -0.044589 -0.000994 0.104727
32 -0.099638 -0.076717 0.038673
33 0.015591 -0.015447 0.102157
34 0.151047 -0.269273 -1.804883
35 0.013949 0.019918 0.121202
36 0.087707 -0.065606 0.120747
37 0.016952 0.080917 -0.094737
38 -0.073036 -0.004478 -0.065125
39 -0.018420 -0.163421 -0.208938
40 -0.029060 0.077280 -0.086621
41 0.009009 0.045075 -0.176779
42 0.093775 0.019591 -0.064688
43 0.003710 0.025245 -0.059261
44 0.076950 0.187506 -0.124264
45 -0.016283 -0.031047 -0.114462
46 0.198288 0.152470 -0.288854
47 0.021046 0.013274 -0.063807
48 -0.305947 0.186798 -0.359894
49 0.020418 0.000235 -0.008826
50 0.001033 -0.010791 -0.037772
51 0.009215 0.052702 -0.021843
52 0.011931 -0.011404 -0.010618
53 -0.027586 0.011969 0.000044
54 -0.011088 -0.018970 -0.022179
55 -0.001070 0.013180 -0.035970
56 -0.009131 0.000036 -0.004345
57 -0.000334 0.027201 -0.061923
58 0.043892 -0.033421 0.003119
59 -0.005532 0.034853 -0.017226
60 -0.036916 -0.024973 0.016718
61 -0.016037 -0.008597 0.077819
62 -0.018566 -0.023913 0.070631
63 0.012086 -0.007694 0.072641
64 0.024476 -0.021174 0.042423
65 0.012657 -0.014466 0.076156
66 -0.000065 0.003675 -0.005650
67 0.026725 -0.026837 -0.057728
68 0.001508 0.029192 -0.040691
69 -0.031553 -0.027355 -0.041629
70 -0.002443 0.018639 -0.022453
71 0.007712 -0.013230 -0.026042
72 0.003626 0.014430 -0.025163
73 0.002653 0.008087 -0.052805
74 0.001752 0.013259 -0.042470
75 0.000300 0.008508 -0.049675
76 -0.000250 0.013528 -0.035836
77 0.000996 0.008594 -0.051325
78 0.003065 0.007856 -0.040055
79 -0.004356 0.002078 -0.005353
80 -0.000322 -0.008943 -0.004548
81 0.005531 0.000493 -0.008927
82 0.000572 -0.006641 -0.006591
83 0.001223 -0.000141 -0.011126
84 0.001042 -0.007206 -0.003049
85 -0.000258 0.032901 0.096817
86 -0.000747 0.035175 0.092478
87 -0.000616 0.038382 0.103708
88 -0.002072 0.034908 0.094889
89 -0.001055 0.032479 0.105635
90 0.000085 0.034640 0.100331
91 0.000921 -0.016773 -0.093779
92 -0.000599 -0.016169 -0.099142
93 -0.001836 -0.017482 -0.094221
94 -0.000098 -0.018122 -0.098717
95 0.000189 -0.019128 -0.097479
96 0.000214 -0.011112 -0.095225
97 0.000017 0.022106 0.152909
98 0.000605 0.021314 0.155272
99 -0.000168 0.022749 0.154147
100 0.000728 0.021978 0.155365
101 0.000662 0.021207 0.153104
102 0.000354 0.021204 0.154609
103 0.002572 -0.016887 0.013985
104 0.002467 -0.018324 0.014238
105 -0.001454 -0.016599 0.012048
106 -0.001050 -0.017877 0.011797
107 -0.000689 -0.015299 0.013613
108 -0.000199 -0.017054 0.016018
109 0.000025 -0.170137 -0.168210
110 0.000568 -0.169592 -0.169841
111 0.000209 -0.169145 -0.168718
112 -0.000123 -0.168955 -0.169660
113 -0.001371 -0.168448 -0.169546
114 -0.001440 -0.169531 -0.169777
115 -0.000570 0.069811 -0.202671
116 -0.001420 0.070590 -0.202554
117 -0.000516 0.069457 -0.200983
118 -0.000838 0.068568 -0.203089
119 0.000724 0.067057 -0.203102
120 0.000317 0.070121 -0.202078
121 -0.000181 0.066820 -0.342072
122 -0.000320 0.066494 -0.339420
123 0.000130 0.067764 -0.336515
124 0.000370 0.067416 -0.336118
125 -0.000080 0.066185 -0.349835
126 0.000139 0.065087 -0.350631
127 -0.000032 -0.030135 -0.205362
128 0.000004 -0.030630 -0.207707
129 0.000065 -0.030958 -0.210289
130 -0.000017 -0.031063 -0.209888
131 -0.000012 -0.029013 -0.197051
132 -0.000035 -0.029020 -0.196091
133 -0.037022 -0.090708 -2.594810
----------------------------------------
Tot 0.223005 -0.879563 -1.454975
----------------------------------------
Max 2.594810
Res 0.275243 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.594810 constrained
Stress-tensor-Voigt (kbar): -24.55 -22.66 -15.12 0.58 -0.30 0.24
(Free)E + p*V (eV/cell) -117907.9302
Target enthalpy (eV/cell) -117976.6718
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 -0.032 1.663 1.842 1.673 -0.079 -0.129 -0.081
0.007 0.006 0.004 0.005 0.007
2 6.759 1.844 -0.028 1.645 1.920 1.641 -0.078 -0.140 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.760 1.845 -0.028 1.644 1.915 1.648 -0.075 -0.141 -0.079
0.007 0.006 0.004 0.006 0.007
4 6.771 1.851 -0.031 1.668 1.882 1.663 -0.082 -0.138 -0.074
0.007 0.007 0.005 0.007 0.007
5 6.747 1.845 -0.026 1.627 1.922 1.640 -0.075 -0.140 -0.076
0.007 0.006 0.004 0.006 0.007
6 6.765 1.845 -0.029 1.635 1.908 1.667 -0.078 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
7 6.769 1.843 -0.028 1.636 1.921 1.663 -0.078 -0.142 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.751 1.845 -0.027 1.632 1.915 1.646 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.689 1.845 -0.023 1.709 1.659 1.721 -0.088 -0.072 -0.087
0.005 0.005 0.004 0.005 0.007
10 6.763 1.843 -0.028 1.655 1.920 1.637 -0.079 -0.141 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.767 1.845 -0.029 1.654 1.912 1.646 -0.074 -0.140 -0.080
0.007 0.006 0.004 0.006 0.007
12 6.684 1.860 -0.027 1.687 1.699 1.687 -0.082 -0.086 -0.080
0.007 0.005 0.004 0.005 0.005
25 6.818 1.858 -0.044 1.758 1.775 1.753 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.811 1.859 -0.043 1.757 1.765 1.752 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.822 1.858 -0.044 1.766 1.769 1.757 -0.105 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.817 1.858 -0.043 1.756 1.776 1.752 -0.103 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.769 1.772 1.762 -0.107 -0.111 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.820 1.858 -0.044 1.760 1.772 1.757 -0.104 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
31 6.814 1.859 -0.043 1.756 1.772 1.751 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.823 1.859 -0.044 1.762 1.774 1.756 -0.105 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.758 1.770 1.749 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.859 1.861 -0.051 1.791 1.764 1.786 -0.114 -0.104 -0.113
0.008 0.009 0.007 0.009 0.007
35 6.813 1.859 -0.043 1.756 1.770 1.753 -0.102 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.815 1.858 -0.043 1.755 1.777 1.749 -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 1.759 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 6.827 1.854 -0.042 1.769 1.760 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.041 1.768 1.756 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 1.759 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 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.856 -0.042 1.764 1.763 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.042 1.765 1.763 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 1.765 1.761 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 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.824 1.855 -0.042 1.764 1.764 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.826 1.855 -0.043 1.767 1.762 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 1.770 1.764 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 1.770 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 1.748 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 11.138 0.317 0.252 1.957 1.975 1.964 1.977 1.950 0.010
0.009 0.010 0.008 0.010 0.232 0.234 0.231
14 11.113 0.297 0.261 1.952 1.975 1.958 1.975 1.946 0.011
0.009 0.011 0.009 0.011 0.229 0.234 0.232
15 11.141 0.326 0.247 1.960 1.974 1.964 1.979 1.957 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.221
16 11.125 0.305 0.258 1.952 1.977 1.962 1.975 1.951 0.010
0.009 0.011 0.009 0.011 0.230 0.233 0.234
17 11.132 0.270 0.289 1.961 1.969 1.961 1.978 1.958 0.009
0.009 0.009 0.007 0.009 0.238 0.239 0.225
18 11.142 0.329 0.245 1.955 1.979 1.964 1.974 1.957 0.010
0.007 0.010 0.009 0.010 0.222 0.233 0.238
19 11.123 0.301 0.260 1.951 1.975 1.962 1.974 1.950 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.231
20 11.137 0.291 0.272 1.960 1.975 1.963 1.972 1.956 0.009
0.008 0.010 0.009 0.010 0.230 0.237 0.235
21 11.119 0.301 0.258 1.949 1.975 1.961 1.976 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
22 11.120 0.200 0.348 1.968 1.975 1.952 1.968 1.968 0.007
0.007 0.007 0.008 0.008 0.227 0.232 0.244
23 11.118 0.300 0.261 1.951 1.975 1.961 1.974 1.947 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
24 11.130 0.308 0.255 1.958 1.976 1.963 1.976 1.949 0.010
0.008 0.010 0.008 0.010 0.231 0.234 0.232
37 11.158 0.319 0.247 1.972 1.979 1.972 1.979 1.970 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.232
38 11.151 0.313 0.250 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.005 0.007 0.231 0.225 0.231
39 11.143 0.296 0.258 1.972 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.226 0.226 0.234
40 11.157 0.318 0.248 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
41 11.156 0.313 0.251 1.972 1.980 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.230 0.227 0.232
42 11.153 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
43 11.155 0.316 0.249 1.973 1.978 1.970 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.234
44 11.153 0.312 0.251 1.973 1.978 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.231 0.225 0.232
45 11.155 0.314 0.250 1.972 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.229 0.225 0.234
46 11.150 0.303 0.255 1.973 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.230
47 11.155 0.317 0.248 1.972 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.230 0.224 0.234
48 11.155 0.303 0.257 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.230
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 0.232 0.228 0.233
62 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
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 0.232 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 11.166 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 1.979 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 0.214 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 2.473 1.524 0.005 0.186 0.292 0.158 0.029 0.046 0.019
0.042 0.049 0.046 0.042 0.036
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0307
* Maximum dynamic memory allocated = 1236 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.47991116 0.42266943 0.37385131 1 1 O
0.48490337 0.92055312 0.37238451 1 2 O
0.98489782 0.17004802 0.37295561 1 3 O
0.98361581 0.67027231 0.37377373 1 4 O
0.65095806 0.17029295 0.37293975 1 5 O
0.65168479 0.67107013 0.37309985 1 6 O
0.81773982 0.42142031 0.37263781 1 7 O
0.81746472 0.92086181 0.37236438 1 8 O
0.16107032 0.43009622 0.37806984 1 9 O
0.15055614 0.92056487 0.37253515 1 10 O
0.31729807 0.16927155 0.37315712 1 11 O
0.31356659 0.65996385 0.37653547 1 12 O
0.65194334 0.33712260 0.36408031 2 13 Zn
0.65132244 0.83733803 0.36402868 2 14 Zn
0.97566492 0.33301009 0.36359985 2 15 Zn
0.98397410 0.83771600 0.36406196 2 16 Zn
0.32602941 0.32858162 0.36226936 2 17 Zn
0.31767293 0.84137440 0.36387040 2 18 Zn
0.48431895 0.08757887 0.36382845 2 19 Zn
0.49217750 0.58811632 0.36269503 2 20 Zn
0.15109074 0.08717239 0.36383627 2 21 Zn
0.13916466 0.60047442 0.35818534 2 22 Zn
0.81773673 0.08782311 0.36390159 2 23 Zn
0.81675190 0.58829554 0.36376530 2 24 Zn
0.65063424 0.32921241 0.32101264 1 25 O
0.65100535 0.82878864 0.32100968 1 26 O
0.98600487 0.33000889 0.32128715 1 27 O
0.98451267 0.82881735 0.32100627 1 28 O
0.31650271 0.32971979 0.32108332 1 29 O
0.31761262 0.82792911 0.32121702 1 30 O
0.48433981 0.08119168 0.32056828 1 31 O
0.48378735 0.58134282 0.32064467 1 32 O
0.15119846 0.08123207 0.32063960 1 33 O
0.15166090 0.58006420 0.32030677 1 34 O
0.81762717 0.08101259 0.32059881 1 35 O
0.81790971 0.58110925 0.32062629 1 36 O
0.81756196 0.41246045 0.30915650 2 37 Zn
0.81775241 0.91285070 0.30916216 2 38 Zn
0.15111392 0.41236611 0.30870321 2 39 Zn
0.15103046 0.91287717 0.30917039 2 40 Zn
0.48451595 0.41253780 0.30908869 2 41 Zn
0.48431137 0.91284180 0.30917201 2 42 Zn
0.65103882 0.16261064 0.30770177 2 43 Zn
0.65107735 0.66253470 0.30766073 2 44 Zn
0.31778578 0.16260058 0.30769366 2 45 Zn
0.31806078 0.66280783 0.30749680 2 46 Zn
0.98425108 0.16267181 0.30786855 2 47 Zn
0.98383765 0.66303235 0.30774534 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
0.24582958 0.51279758 0.40758192 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 -9.1924 D
Electric field for dipole correction = 0.000000 -0.000000 0.002541 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117978.4566 -117976.7228 -117976.8244 0.9147 -5.0525
Dipole moment in unit cell = 0.0000 -0.0000 29.9252 D
Electric field for dipole correction = -0.000000 0.000000 -0.008271 Ry/Bohr/e
siesta: 2 -118134.8459 -117967.4004 -117967.4478 3.3872 -0.8082
Dipole moment in unit cell = -0.0000 0.0000 -8.4068 D
Electric field for dipole correction = 0.000000 -0.000000 0.002324 Ry/Bohr/e
siesta: 3 -117977.9889 -117976.7275 -117976.8757 0.8337 -5.0583
Dipole moment in unit cell = -0.0000 0.0000 -6.2162 D
Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e
siesta: 4 -117977.2690 -117976.6736 -117976.7265 0.0866 -4.9997
Dipole moment in unit cell = -0.0000 0.0000 -7.1256 D
Electric field for dipole correction = 0.000000 -0.000000 0.001970 Ry/Bohr/e
siesta: 5 -117977.3717 -117976.7075 -117976.8229 0.6106 -5.0068
Dipole moment in unit cell = -0.0000 0.0000 -7.0785 D
Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e
siesta: 6 -117977.3790 -117976.7059 -117976.7751 0.6175 -5.0150
Dipole moment in unit cell = -0.0000 0.0000 -7.1910 D
Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e
siesta: 7 -117977.1874 -117976.7030 -117976.7738 0.1763 -4.8874
Dipole moment in unit cell = -0.0000 0.0000 -7.1980 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 8 -117977.1977 -117976.7071 -117976.7987 0.2625 -4.8963
Dipole moment in unit cell = -0.0000 0.0000 -7.2111 D
Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e
siesta: 9 -117977.1993 -117976.7065 -117976.7903 0.2615 -4.8946
Dipole moment in unit cell = -0.0000 0.0000 -6.8399 D
Electric field for dipole correction = 0.000000 -0.000000 0.001891 Ry/Bohr/e
siesta: 10 -117977.1826 -117976.7378 -117976.8217 0.3221 -4.9470
Dipole moment in unit cell = -0.0000 0.0000 -6.6773 D
Electric field for dipole correction = 0.000000 -0.000000 0.001846 Ry/Bohr/e
siesta: 11 -117977.1464 -117976.7523 -117976.8282 0.1520 -4.9407
Dipole moment in unit cell = -0.0000 0.0000 -6.5136 D
Electric field for dipole correction = 0.000000 -0.000000 0.001800 Ry/Bohr/e
siesta: 12 -117977.1273 -117976.7740 -117976.8614 0.0325 -4.9525
Dipole moment in unit cell = -0.0000 0.0000 -6.4837 D
Electric field for dipole correction = 0.000000 -0.000000 0.001792 Ry/Bohr/e
siesta: 13 -117977.1427 -117976.8082 -117976.9058 0.1145 -4.9676
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: 14 -117977.1336 -117976.8137 -117976.9004 0.0599 -4.9731
Dipole moment in unit cell = -0.0000 0.0000 -6.4005 D
Electric field for dipole correction = 0.000000 -0.000000 0.001769 Ry/Bohr/e
siesta: 15 -117977.1300 -117976.8612 -117976.9540 0.0470 -4.9784
Dipole moment in unit cell = -0.0000 0.0000 -6.3957 D
Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e
siesta: 16 -117977.1265 -117976.8855 -117976.9797 0.0226 -4.9758
Dipole moment in unit cell = -0.0000 0.0000 -6.3872 D
Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e
siesta: 17 -117977.1258 -117976.9022 -117977.0004 0.0144 -4.9805
Dipole moment in unit cell = -0.0000 0.0000 -6.4220 D
Electric field for dipole correction = 0.000000 -0.000000 0.001775 Ry/Bohr/e
siesta: 18 -117977.1255 -117976.9608 -117977.0576 0.0106 -4.9819
Dipole moment in unit cell = -0.0000 0.0000 -6.4227 D
Electric field for dipole correction = 0.000000 -0.000000 0.001775 Ry/Bohr/e
siesta: 19 -117977.1238 -117976.9932 -117977.0901 0.0147 -4.9801
Dipole moment in unit cell = -0.0000 0.0000 -6.4765 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 20 -117977.1240 -117977.0262 -117977.1244 0.0076 -4.9710
Dipole moment in unit cell = -0.0000 0.0000 -6.4746 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 21 -117977.1239 -117977.0303 -117977.1270 0.0067 -4.9710
Dipole moment in unit cell = -0.0000 0.0000 -6.4878 D
Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e
siesta: 22 -117977.1238 -117977.0633 -117977.1598 0.0094 -4.9676
Dipole moment in unit cell = -0.0000 0.0000 -6.4901 D
Electric field for dipole correction = 0.000000 -0.000000 0.001794 Ry/Bohr/e
siesta: 23 -117977.1236 -117977.0672 -117977.1634 0.0104 -4.9674
Dipole moment in unit cell = -0.0000 0.0000 -6.4534 D
Electric field for dipole correction = 0.000000 -0.000000 0.001784 Ry/Bohr/e
siesta: 24 -117977.1233 -117977.0898 -117977.1861 0.0064 -4.9720
Dipole moment in unit cell = -0.0000 0.0000 -6.4404 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 25 -117977.1233 -117977.0996 -117977.1964 0.0056 -4.9736
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: 26 -117977.1232 -117977.1013 -117977.1983 0.0060 -4.9738
Dipole moment in unit cell = -0.0000 0.0000 -6.4384 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 27 -117977.1233 -117977.1047 -117977.2016 0.0067 -4.9742
Dipole moment in unit cell = -0.0000 0.0000 -6.4402 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 28 -117977.1233 -117977.1207 -117977.2176 0.0024 -4.9726
Dipole moment in unit cell = -0.0000 0.0000 -6.4363 D
Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e
siesta: 29 -117977.1233 -117977.1228 -117977.2195 0.0021 -4.9730
Dipole moment in unit cell = -0.0000 0.0000 -6.4354 D
Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e
siesta: 30 -117977.1233 -117977.1240 -117977.2208 0.0020 -4.9730
Dipole moment in unit cell = -0.0000 0.0000 -6.4375 D
Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e
siesta: 31 -117977.1231 -117977.1268 -117977.2236 0.0011 -4.9734
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: 32 -117977.1231 -117977.1255 -117977.2224 0.0014 -4.9732
Dipole moment in unit cell = -0.0000 0.0000 -6.4388 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 33 -117977.1230 -117977.1249 -117977.2217 0.0016 -4.9736
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: 34 -117977.1230 -117977.1232 -117977.2201 0.0016 -4.9738
Dipole moment in unit cell = -0.0000 0.0000 -6.4369 D
Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e
siesta: 35 -117977.1231 -117977.1233 -117977.2201 0.0015 -4.9739
Dipole moment in unit cell = -0.0000 0.0000 -6.4368 D
Electric field for dipole correction = 0.000000 -0.000000 0.001779 Ry/Bohr/e
siesta: 36 -117977.1230 -117977.1240 -117977.2209 0.0011 -4.9738
Dipole moment in unit cell = -0.0000 0.0000 -6.4392 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 37 -117977.1230 -117977.1249 -117977.2218 0.0006 -4.9733
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: 38 -117977.1229 -117977.1248 -117977.2217 0.0005 -4.9732
Dipole moment in unit cell = -0.0000 0.0000 -6.4409 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 39 -117977.1229 -117977.1242 -117977.2211 0.0007 -4.9731
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: 40 -117977.1229 -117977.1243 -117977.2212 0.0007 -4.9732
Dipole moment in unit cell = -0.0000 0.0000 -6.4395 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: 41 -117977.1229 -117977.1247 -117977.2216 0.0004 -4.9734
Dipole moment in unit cell = -0.0000 0.0000 -6.4395 D
Electric field for dipole correction = 0.000000 -0.000000 0.001780 Ry/Bohr/e
siesta: E_KS(eV) = -117977.1248
siesta: Atomic forces (eV/Ang):
1 0.206259 0.003626 0.591339
2 0.053091 -0.017897 0.140996
3 0.034869 -0.194820 0.243302
4 -0.444092 0.319583 0.608531
5 -0.036832 0.050943 0.133030
6 0.210964 0.225636 0.314091
7 -0.220212 0.230133 0.241613
8 -0.010694 0.047302 0.090973
9 0.272005 0.440787 0.921245
10 -0.080204 -0.045123 0.156821
11 0.007075 -0.520592 0.388866
12 -0.353180 -0.593026 0.919496
13 -0.389630 0.161026 0.166379
14 0.012122 0.020707 -0.002047
15 0.684942 0.306175 0.275219
16 -0.039311 -0.059499 0.097906
17 -0.368551 0.631087 0.135718
18 0.010173 -0.956229 0.296932
19 0.085123 -0.045268 0.015946
20 -0.577476 -0.059161 0.213447
21 -0.054689 0.018767 -0.007213
22 0.845065 -0.502585 1.462207
23 -0.019854 -0.051495 -0.015364
24 0.138204 -0.081404 0.064638
25 -0.047834 0.019626 0.286764
26 -0.019168 -0.051200 0.146723
27 0.020835 0.043060 0.287592
28 0.074663 -0.106847 0.215846
29 0.018200 0.020298 -0.052422
30 -0.048961 -0.158270 0.362938
31 -0.038658 -0.001920 0.139011
32 -0.051999 -0.070816 0.097595
33 0.013808 -0.012589 0.136657
34 0.094252 -0.188980 -1.545638
35 0.011609 0.017848 0.162326
36 0.047598 -0.065643 0.159741
37 0.019202 0.056002 -0.075596
38 -0.037828 -0.012912 -0.047890
39 -0.038059 -0.203096 -0.275902
40 -0.007185 0.039210 -0.071450
41 0.010358 0.035388 -0.184124
42 0.047097 0.005376 -0.044717
43 0.000214 0.037498 -0.053729
44 0.073658 0.140936 -0.106725
45 -0.013174 -0.023834 -0.127656
46 0.213824 0.157715 -0.330671
47 0.023523 0.031898 -0.053118
48 -0.274294 0.155853 -0.387142
49 0.023065 -0.004528 -0.001821
50 0.002393 -0.015059 -0.036857
51 0.010131 0.041810 -0.089221
52 0.017952 -0.015712 -0.004915
53 -0.031717 0.014159 -0.006375
54 -0.018387 -0.025076 -0.013739
55 -0.001651 0.017744 -0.034286
56 -0.012209 -0.004584 -0.006110
57 0.000661 0.036255 -0.059073
58 0.039940 -0.029545 -0.045380
59 -0.006000 0.043023 -0.018427
60 -0.029107 -0.018926 -0.032579
61 -0.017579 -0.009310 0.072904
62 -0.020052 -0.024998 0.058846
63 0.013821 -0.006752 0.067395
64 0.026746 -0.020004 0.026957
65 0.012505 -0.015338 0.069717
66 -0.001328 0.002274 -0.009709
67 0.025010 -0.030417 -0.073142
68 0.001625 0.032840 -0.055059
69 -0.032257 -0.029147 -0.056506
70 -0.004282 0.022779 -0.032249
71 0.010102 -0.017412 -0.035813
72 0.005393 0.018155 -0.033947
73 0.002979 0.007626 -0.051220
74 0.001559 0.013448 -0.038814
75 0.000014 0.007819 -0.047823
76 -0.000152 0.013510 -0.032492
77 0.000935 0.007896 -0.049296
78 0.003133 0.008556 -0.036789
79 -0.003677 0.002732 -0.004085
80 -0.000444 -0.009611 -0.002397
81 0.005009 0.001159 -0.008047
82 0.000938 -0.007293 -0.004154
83 0.000904 0.001051 -0.008997
84 0.000812 -0.008054 -0.000450
85 -0.000283 0.033471 0.095893
86 -0.000397 0.035116 0.090867
87 -0.000554 0.039040 0.102936
88 -0.002255 0.035060 0.093439
89 -0.001004 0.032452 0.104777
90 -0.000077 0.034578 0.098754
91 0.000873 -0.017588 -0.093913
92 -0.000485 -0.015488 -0.100160
93 -0.001468 -0.018760 -0.094984
94 -0.000146 -0.017466 -0.099678
95 -0.000074 -0.020081 -0.098355
96 0.000116 -0.010517 -0.096313
97 0.000016 0.022059 0.152748
98 0.000637 0.021211 0.155308
99 -0.000140 0.022691 0.153966
100 0.000670 0.021882 0.155528
101 0.000665 0.021222 0.153052
102 0.000378 0.021064 0.154812
103 0.002538 -0.016755 0.013868
104 0.002477 -0.018473 0.014346
105 -0.001413 -0.016436 0.011844
106 -0.001051 -0.017944 0.011852
107 -0.000698 -0.015069 0.013337
108 -0.000211 -0.017106 0.016075
109 0.000007 -0.170195 -0.168165
110 0.000560 -0.169531 -0.169849
111 0.000199 -0.169185 -0.168650
112 -0.000095 -0.168958 -0.169590
113 -0.001350 -0.168451 -0.169513
114 -0.001462 -0.169423 -0.169858
115 -0.000567 0.069755 -0.202573
116 -0.001454 0.070667 -0.202673
117 -0.000523 0.069434 -0.200979
118 -0.000835 0.068667 -0.203220
119 0.000723 0.066980 -0.202993
120 0.000347 0.070152 -0.202133
121 -0.000167 0.066885 -0.342126
122 -0.000327 0.066456 -0.339451
123 0.000122 0.067841 -0.336558
124 0.000379 0.067382 -0.336150
125 -0.000093 0.066230 -0.349907
126 0.000146 0.065062 -0.350632
127 -0.000033 -0.030108 -0.205262
128 0.000006 -0.030618 -0.207587
129 0.000066 -0.030925 -0.210182
130 -0.000015 -0.031044 -0.209763
131 -0.000011 -0.028991 -0.196960
132 -0.000036 -0.029013 -0.195973
133 0.267778 0.319528 -2.733531
----------------------------------------
Tot 0.345111 -0.728894 -1.775743
----------------------------------------
Max 2.733531
Res 0.243515 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.733531 constrained
Stress-tensor-Voigt (kbar): -23.79 -22.23 -14.90 0.37 -0.47 -0.03
(Free)E + p*V (eV/cell) -117910.0272
Target enthalpy (eV/cell) -117977.2217
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 6.739 1.861 -0.032 1.667 1.826 1.674 -0.079 -0.125 -0.081
0.006 0.006 0.004 0.005 0.007
2 6.758 1.845 -0.028 1.645 1.919 1.639 -0.078 -0.140 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.761 1.846 -0.028 1.644 1.915 1.649 -0.075 -0.141 -0.078
0.007 0.006 0.004 0.006 0.007
4 6.764 1.856 -0.032 1.665 1.872 1.664 -0.081 -0.136 -0.075
0.007 0.007 0.005 0.006 0.006
5 6.744 1.846 -0.026 1.624 1.920 1.640 -0.075 -0.140 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.762 1.846 -0.029 1.633 1.905 1.668 -0.077 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
7 6.768 1.844 -0.029 1.635 1.920 1.664 -0.078 -0.142 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.748 1.846 -0.026 1.629 1.915 1.645 -0.076 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.704 1.840 -0.023 1.729 1.649 1.736 -0.091 -0.073 -0.089
0.005 0.005 0.005 0.005 0.007
10 6.760 1.844 -0.028 1.657 1.917 1.634 -0.079 -0.141 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.767 1.847 -0.030 1.658 1.910 1.644 -0.075 -0.140 -0.079
0.007 0.006 0.004 0.007 0.007
12 6.672 1.858 -0.025 1.694 1.665 1.696 -0.082 -0.078 -0.081
0.007 0.005 0.004 0.004 0.005
25 6.817 1.858 -0.043 1.758 1.775 1.752 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.811 1.859 -0.043 1.756 1.767 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.823 1.858 -0.044 1.768 1.767 1.757 -0.106 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.816 1.858 -0.043 1.754 1.778 1.751 -0.102 -0.114 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.834 1.859 -0.046 1.773 1.771 1.764 -0.108 -0.111 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.819 1.858 -0.043 1.759 1.770 1.759 -0.103 -0.112 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.815 1.858 -0.043 1.756 1.773 1.751 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.825 1.859 -0.045 1.763 1.774 1.758 -0.105 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
33 6.814 1.859 -0.043 1.758 1.772 1.748 -0.102 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.862 1.862 -0.052 1.793 1.761 1.790 -0.115 -0.102 -0.114
0.008 0.009 0.007 0.009 0.007
35 6.813 1.859 -0.043 1.755 1.771 1.752 -0.102 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.816 1.858 -0.043 1.754 1.779 1.748 -0.102 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.767 1.760 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 1.755 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.042 1.770 1.762 1.769 -0.106 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
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 6.825 1.854 -0.042 1.767 1.760 1.766 -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 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.855 -0.043 1.764 1.763 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 -0.105
0.007 0.008 0.006 0.008 0.007
57 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
58 6.826 1.855 -0.042 1.766 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.855 -0.043 1.765 1.764 1.765 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.768 1.764 1.768 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
73 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
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 1.770 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 6.830 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 1.771 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 1.748 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 1.767 -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 1.736 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 0.324 0.249 1.958 1.975 1.965 1.978 1.951 0.010
0.008 0.010 0.008 0.010 0.233 0.234 0.232
14 11.114 0.297 0.262 1.951 1.975 1.959 1.975 1.946 0.011
0.010 0.011 0.010 0.011 0.230 0.234 0.232
15 11.154 0.344 0.239 1.963 1.975 1.967 1.979 1.960 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.217
16 11.128 0.305 0.259 1.951 1.976 1.963 1.975 1.950 0.010
0.009 0.011 0.009 0.011 0.231 0.234 0.235
17 11.143 0.285 0.282 1.965 1.969 1.964 1.978 1.962 0.008
0.009 0.009 0.007 0.008 0.238 0.238 0.222
18 11.154 0.344 0.238 1.957 1.980 1.966 1.974 1.960 0.009
0.007 0.010 0.009 0.010 0.219 0.233 0.240
19 11.126 0.302 0.260 1.951 1.975 1.963 1.974 1.950 0.011
0.009 0.011 0.009 0.011 0.233 0.235 0.232
20 11.147 0.303 0.266 1.961 1.975 1.965 1.972 1.959 0.009
0.008 0.009 0.009 0.009 0.231 0.236 0.234
21 11.121 0.301 0.259 1.949 1.975 1.961 1.975 1.954 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.231
22 11.137 0.234 0.332 1.972 1.975 1.953 1.969 1.972 0.006
0.007 0.007 0.008 0.007 0.222 0.228 0.245
23 11.121 0.302 0.260 1.952 1.974 1.962 1.974 1.947 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.231
24 11.132 0.306 0.257 1.957 1.976 1.964 1.976 1.949 0.010
0.008 0.010 0.008 0.010 0.231 0.235 0.234
37 11.160 0.322 0.245 1.973 1.979 1.972 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.230 0.227 0.232
38 11.153 0.315 0.249 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.232 0.226 0.231
39 11.139 0.288 0.261 1.972 1.979 1.971 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.226 0.227 0.234
40 11.159 0.321 0.246 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
41 11.157 0.313 0.251 1.973 1.980 1.972 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.230 0.228 0.232
42 11.155 0.318 0.247 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.230
43 11.156 0.318 0.247 1.973 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.234
44 11.155 0.314 0.250 1.973 1.978 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.231 0.225 0.232
45 11.156 0.314 0.250 1.972 1.979 1.971 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.229 0.225 0.235
46 11.148 0.296 0.258 1.974 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.229
47 11.156 0.319 0.247 1.972 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.229 0.225 0.234
48 11.155 0.298 0.261 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.229
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 0.232 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 0.232 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 0.231 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 11.165 0.318 0.245 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
67 11.170 0.336 0.235 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
68 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
69 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 0.230
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 0.338 0.234 1.976 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 11.169 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
0.005 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 0.200 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 2.378 1.340 0.008 0.201 0.287 0.176 0.041 0.053 0.029
0.050 0.050 0.055 0.043 0.046
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1241 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.47945933 0.42314376 0.37465573 1 1 O
0.48531560 0.92058833 0.37269903 1 2 O
0.98514850 0.16939705 0.37329828 1 3 O
0.98137376 0.67125283 0.37451579 1 4 O
0.65083359 0.17027006 0.37322051 1 5 O
0.65257391 0.67174566 0.37347794 1 6 O
0.81715864 0.42216974 0.37303717 1 7 O
0.81743503 0.92095274 0.37264544 1 8 O
0.16432150 0.43344508 0.38014061 1 9 O
0.15010806 0.92056518 0.37288218 1 10 O
0.31715057 0.16773703 0.37357474 1 11 O
0.31204435 0.65661356 0.37795902 1 12 O
0.65134964 0.33746192 0.36422082 2 13 Zn
0.65136276 0.83738311 0.36411499 2 14 Zn
0.97497747 0.33256616 0.36365282 2 15 Zn
0.98381084 0.83765828 0.36418088 2 16 Zn
0.32731199 0.32735414 0.36194667 2 17 Zn
0.31776837 0.84094177 0.36399417 2 18 Zn
0.48439581 0.08747328 0.36390042 2 19 Zn
0.49292196 0.58796459 0.36252480 2 20 Zn
0.15100200 0.08719189 0.36390667 2 21 Zn
0.13847021 0.60233018 0.35730313 2 22 Zn
0.81778219 0.08766826 0.36397826 2 23 Zn
0.81689641 0.58822408 0.36384533 2 24 Zn
0.65043950 0.32928767 0.32105681 1 25 O
0.65095707 0.82866034 0.32101639 1 26 O
0.98649980 0.33028924 0.32137317 1 27 O
0.98468556 0.82852076 0.32101460 1 28 O
0.31617836 0.32995255 0.32103219 1 29 O
0.31747756 0.82738225 0.32132515 1 30 O
0.48425195 0.08119849 0.32055131 1 31 O
0.48346674 0.58127606 0.32062466 1 32 O
0.15121203 0.08125411 0.32062448 1 33 O
0.15202696 0.57943888 0.31957445 1 34 O
0.81768098 0.08103633 0.32058085 1 35 O
0.81814764 0.58102090 0.32061997 1 36 O
0.81756222 0.41247750 0.30913143 2 37 Zn
0.81764741 0.91284557 0.30914775 2 38 Zn
0.15109087 0.41201377 0.30853410 2 39 Zn
0.15097129 0.91299428 0.30915342 2 40 Zn
0.48455782 0.41252088 0.30901586 2 41 Zn
0.48444324 0.91286174 0.30915657 2 42 Zn
0.65104512 0.16254739 0.30768955 2 43 Zn
0.65121505 0.66268539 0.30762053 2 44 Zn
0.31776581 0.16244998 0.30766054 2 45 Zn
0.31846306 0.66297289 0.30735380 2 46 Zn
0.98425764 0.16260944 0.30784156 2 47 Zn
0.98320084 0.66330673 0.30760691 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
0.24665372 0.51145521 0.40619278 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 -9.1696 D
Electric field for dipole correction = 0.000000 -0.000000 0.002535 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117978.6528 -117977.1074 -117977.2043 0.7978 -5.0580
Dipole moment in unit cell = 0.0000 -0.0000 26.5176 D
Electric field for dipole correction = -0.000000 0.000000 -0.007329 Ry/Bohr/e
siesta: 2 -118093.9498 -117969.9055 -117969.9586 2.6511 -1.1839
Dipole moment in unit cell = -0.0000 0.0000 -8.3516 D
Electric field for dipole correction = 0.000000 -0.000000 0.002308 Ry/Bohr/e
siesta: 3 -117978.2455 -117977.1199 -117977.2776 0.7284 -5.0714
Dipole moment in unit cell = -0.0000 0.0000 -6.2770 D
Electric field for dipole correction = 0.000000 -0.000000 0.001735 Ry/Bohr/e
siesta: 4 -117977.6877 -117977.0962 -117977.1530 0.4428 -5.0115
Dipole moment in unit cell = -0.0000 0.0000 -6.5047 D
Electric field for dipole correction = 0.000000 -0.000000 0.001798 Ry/Bohr/e
siesta: 5 -117977.6719 -117977.1031 -117977.1890 0.4776 -5.0150
Dipole moment in unit cell = -0.0000 0.0000 -6.6878 D
Electric field for dipole correction = 0.000000 -0.000000 0.001849 Ry/Bohr/e
siesta: 6 -117977.6386 -117977.1113 -117977.1945 0.4716 -5.0015
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: 7 -117977.5055 -117977.1169 -117977.1951 0.1101 -4.9019
Dipole moment in unit cell = -0.0000 0.0000 -6.8079 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: 8 -117977.5307 -117977.1281 -117977.2295 0.2610 -4.9146
Dipole moment in unit cell = -0.0000 0.0000 -6.7822 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 9 -117977.5244 -117977.1284 -117977.2037 0.2368 -4.9129
Dipole moment in unit cell = -0.0000 0.0000 -6.6727 D
Electric field for dipole correction = 0.000000 -0.000000 0.001844 Ry/Bohr/e
siesta: 10 -117977.5361 -117977.1463 -117977.2233 0.3274 -4.9523
Dipole moment in unit cell = -0.0000 0.0000 -6.4159 D
Electric field for dipole correction = 0.000000 -0.000000 0.001773 Ry/Bohr/e
siesta: 11 -117977.4831 -117977.1649 -117977.2361 0.0704 -4.9285
Dipole moment in unit cell = -0.0000 0.0000 -6.3165 D
Electric field for dipole correction = 0.000000 -0.000000 0.001746 Ry/Bohr/e
siesta: 12 -117977.4764 -117977.1719 -117977.2584 0.0446 -4.9378
Dipole moment in unit cell = -0.0000 0.0000 -6.2184 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 13 -117977.4916 -117977.2178 -117977.3072 0.1424 -4.9666
Dipole moment in unit cell = -0.0000 0.0000 -6.1047 D
Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e
siesta: 14 -117977.4894 -117977.2328 -117977.3112 0.1009 -4.9721
Dipole moment in unit cell = -0.0000 0.0000 -6.1776 D
Electric field for dipole correction = 0.000000 -0.000000 0.001707 Ry/Bohr/e
siesta: 15 -117977.4862 -117977.2528 -117977.3357 0.0937 -4.9652
Dipole moment in unit cell = -0.0000 0.0000 -6.1911 D
Electric field for dipole correction = 0.000000 -0.000000 0.001711 Ry/Bohr/e
siesta: 16 -117977.4813 -117977.2803 -117977.3616 0.0504 -4.9597
Dipole moment in unit cell = -0.0000 0.0000 -6.2119 D
Electric field for dipole correction = 0.000000 -0.000000 0.001717 Ry/Bohr/e
siesta: 17 -117977.4788 -117977.3148 -117977.3988 0.0466 -4.9599
Dipole moment in unit cell = -0.0000 0.0000 -6.2887 D
Electric field for dipole correction = 0.000000 -0.000000 0.001738 Ry/Bohr/e
siesta: 18 -117977.4734 -117977.3654 -117977.4495 0.0132 -4.9511
Dipole moment in unit cell = -0.0000 0.0000 -6.2746 D
Electric field for dipole correction = 0.000000 -0.000000 0.001734 Ry/Bohr/e
siesta: 19 -117977.4717 -117977.3738 -117977.4609 0.0063 -4.9517
Dipole moment in unit cell = -0.0000 0.0000 -6.2794 D
Electric field for dipole correction = 0.000000 -0.000000 0.001736 Ry/Bohr/e
siesta: 20 -117977.4720 -117977.3999 -117977.4884 0.0202 -4.9549
Dipole moment in unit cell = -0.0000 0.0000 -6.2891 D
Electric field for dipole correction = 0.000000 -0.000000 0.001738 Ry/Bohr/e
siesta: 21 -117977.4716 -117977.4018 -117977.4885 0.0180 -4.9537
Dipole moment in unit cell = -0.0000 0.0000 -6.2712 D
Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e
siesta: 22 -117977.4693 -117977.4170 -117977.5039 0.0064 -4.9538
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: 23 -117977.4699 -117977.4221 -117977.5111 0.0059 -4.9551
Dipole moment in unit cell = -0.0000 0.0000 -6.2732 D
Electric field for dipole correction = 0.000000 -0.000000 0.001734 Ry/Bohr/e
siesta: 24 -117977.4696 -117977.4255 -117977.5138 0.0053 -4.9534
Dipole moment in unit cell = -0.0000 0.0000 -6.2711 D
Electric field for dipole correction = 0.000000 -0.000000 0.001733 Ry/Bohr/e
siesta: 25 -117977.4698 -117977.4295 -117977.5178 0.0058 -4.9536
Dipole moment in unit cell = -0.0000 0.0000 -6.2642 D
Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e
siesta: 26 -117977.4696 -117977.4410 -117977.5290 0.0033 -4.9537
Dipole moment in unit cell = -0.0000 0.0000 -6.2593 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 27 -117977.4695 -117977.4436 -117977.5320 0.0018 -4.9540
Dipole moment in unit cell = -0.0000 0.0000 -6.2607 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 28 -117977.4693 -117977.4528 -117977.5412 0.0016 -4.9536
Dipole moment in unit cell = -0.0000 0.0000 -6.2582 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 29 -117977.4695 -117977.4528 -117977.5413 0.0012 -4.9540
Dipole moment in unit cell = -0.0000 0.0000 -6.2590 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 30 -117977.4693 -117977.4596 -117977.5480 0.0012 -4.9540
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: 31 -117977.4694 -117977.4602 -117977.5487 0.0011 -4.9544
Dipole moment in unit cell = -0.0000 0.0000 -6.2604 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 32 -117977.4694 -117977.4658 -117977.5543 0.0012 -4.9542
Dipole moment in unit cell = -0.0000 0.0000 -6.2596 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 33 -117977.4694 -117977.4667 -117977.5551 0.0012 -4.9543
Dipole moment in unit cell = -0.0000 0.0000 -6.2590 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 34 -117977.4694 -117977.4675 -117977.5560 0.0008 -4.9543
Dipole moment in unit cell = -0.0000 0.0000 -6.2591 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 35 -117977.4694 -117977.4678 -117977.5563 0.0008 -4.9542
Dipole moment in unit cell = -0.0000 0.0000 -6.2602 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 36 -117977.4693 -117977.4689 -117977.5574 0.0007 -4.9539
Dipole moment in unit cell = -0.0000 0.0000 -6.2600 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 37 -117977.4694 -117977.4690 -117977.5575 0.0006 -4.9539
Dipole moment in unit cell = -0.0000 0.0000 -6.2596 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: 38 -117977.4693 -117977.4689 -117977.5573 0.0004 -4.9538
Dipole moment in unit cell = -0.0000 0.0000 -6.2594 D
Electric field for dipole correction = 0.000000 -0.000000 0.001730 Ry/Bohr/e
siesta: E_KS(eV) = -117977.4689
siesta: Atomic forces (eV/Ang):
1 0.006051 -0.044021 0.499619
2 -0.069245 -0.106370 0.108383
3 -0.007297 -0.008350 0.238345
4 0.247274 -0.020295 0.278127
5 -0.006224 0.084188 0.103823
6 -0.008652 0.079643 0.262824
7 -0.067533 0.033126 0.218776
8 -0.022169 0.042805 0.058155
9 -0.636780 -0.641160 -0.455652
10 0.046930 -0.136042 0.115079
11 0.035890 -0.195496 0.354255
12 -0.422499 -0.755321 0.918286
13 -0.277272 0.068306 0.215784
14 0.042628 0.054997 -0.005364
15 0.501570 0.191754 0.293592
16 -0.031619 0.015901 0.109982
17 -0.316987 0.636870 0.283093
18 -0.030706 -0.816740 0.339010
19 0.117056 -0.053155 0.003322
20 -0.507759 0.018363 0.314537
21 -0.060931 -0.073961 -0.042203
22 0.441426 0.031263 1.923879
23 -0.053670 0.001610 -0.016250
24 0.055186 -0.040247 0.029385
25 -0.040228 0.023866 0.345342
26 -0.017504 -0.035738 0.180574
27 -0.031285 0.016599 0.361340
28 0.061568 -0.070091 0.261686
29 0.060639 -0.003258 -0.008809
30 -0.039325 -0.119510 0.435266
31 -0.032456 -0.002139 0.174554
32 -0.006572 -0.068248 0.155601
33 0.012791 -0.008872 0.168741
34 0.042253 -0.093698 -1.214922
35 0.009556 0.015728 0.203049
36 0.008024 -0.065103 0.197348
37 0.019877 0.029842 -0.053865
38 -0.000274 -0.023098 -0.030063
39 -0.057572 -0.257309 -0.353546
40 0.008816 0.012587 -0.051057
41 0.017614 0.041956 -0.195889
42 -0.000475 -0.012079 -0.022812
43 -0.002316 0.053752 -0.046356
44 0.066174 0.092290 -0.079464
45 -0.016407 -0.024367 -0.139163
46 0.235307 0.170939 -0.352833
47 0.026529 0.057397 -0.042450
48 -0.245335 0.135651 -0.397192
49 0.025498 -0.008801 0.003796
50 0.003677 -0.018979 -0.036746
51 0.011225 0.030869 -0.159631
52 0.024104 -0.019949 -0.001258
53 -0.036225 0.016860 -0.013629
54 -0.025593 -0.030829 -0.005883
55 -0.002438 0.022421 -0.033036
56 -0.015668 -0.009459 -0.008649
57 0.001789 0.045759 -0.057120
58 0.036058 -0.026120 -0.096330
59 -0.006356 0.051963 -0.019754
60 -0.020939 -0.013028 -0.084751
61 -0.019219 -0.010237 0.068491
62 -0.021357 -0.026335 0.047827
63 0.015970 -0.005984 0.062409
64 0.029398 -0.018888 0.011469
65 0.012075 -0.016871 0.064229
66 -0.002905 0.001850 -0.014399
67 0.024419 -0.034422 -0.089260
68 0.000946 0.037261 -0.068434
69 -0.034471 -0.031606 -0.071591
70 -0.005650 0.027507 -0.040990
71 0.013022 -0.021837 -0.044960
72 0.007395 0.022016 -0.042051
73 0.003286 0.007375 -0.049823
74 0.001469 0.013512 -0.035359
75 -0.000293 0.007294 -0.045866
76 -0.000202 0.013337 -0.029140
77 0.001011 0.007554 -0.047526
78 0.003349 0.008967 -0.033065
79 -0.003170 0.003584 -0.002281
80 -0.000386 -0.010517 -0.000445
81 0.004842 0.002045 -0.006844
82 0.001306 -0.008095 -0.002118
83 0.000552 0.002296 -0.006928
84 0.000530 -0.009006 0.002031
85 -0.000305 0.033856 0.095251
86 -0.000262 0.035345 0.089470
87 -0.000688 0.039490 0.102281
88 -0.002279 0.035440 0.092047
89 -0.000852 0.032462 0.104199
90 -0.000220 0.034571 0.097467
91 0.000744 -0.018434 -0.094249
92 -0.000463 -0.014892 -0.100724
93 -0.001239 -0.019979 -0.095546
94 -0.000053 -0.016886 -0.100283
95 -0.000175 -0.020952 -0.099133
96 -0.000046 -0.010083 -0.097190
97 0.000002 0.022129 0.152593
98 0.000622 0.021069 0.155267
99 -0.000084 0.022758 0.153737
100 0.000647 0.021744 0.155575
101 0.000608 0.021298 0.152947
102 0.000393 0.020944 0.154987
103 0.002481 -0.016601 0.013768
104 0.002461 -0.018593 0.014410
105 -0.001409 -0.016300 0.011676
106 -0.001082 -0.018007 0.011885
107 -0.000653 -0.014848 0.013112
108 -0.000195 -0.017155 0.016032
109 0.000023 -0.170319 -0.168136
110 0.000519 -0.169468 -0.169842
111 0.000165 -0.169336 -0.168571
112 -0.000057 -0.168946 -0.169557
113 -0.001325 -0.168530 -0.169457
114 -0.001443 -0.169329 -0.169914
115 -0.000572 0.069653 -0.202444
116 -0.001479 0.070713 -0.202697
117 -0.000514 0.069367 -0.200923
118 -0.000807 0.068757 -0.203284
119 0.000737 0.066893 -0.202879
120 0.000361 0.070148 -0.202112
121 -0.000169 0.066951 -0.342131
122 -0.000281 0.066448 -0.339441
123 0.000103 0.067941 -0.336568
124 0.000380 0.067367 -0.336136
125 -0.000089 0.066298 -0.349919
126 0.000116 0.065053 -0.350630
127 -0.000035 -0.030112 -0.205264
128 0.000011 -0.030618 -0.207578
129 0.000062 -0.030923 -0.210176
130 -0.000019 -0.031042 -0.209750
131 -0.000010 -0.028999 -0.196968
132 -0.000045 -0.029018 -0.195970
133 1.250503 1.455237 -1.886980
----------------------------------------
Tot 0.325202 -0.551172 -1.641499
----------------------------------------
Max 1.923879
Res 0.233960 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.923879 constrained
Stress-tensor-Voigt (kbar): -23.25 -22.14 -15.02 -0.01 -0.86 -0.51
(Free)E + p*V (eV/cell) -117910.9377
Target enthalpy (eV/cell) -117977.5574
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 6.734 1.864 -0.033 1.673 1.813 1.672 -0.079 -0.122 -0.081
0.006 0.006 0.004 0.005 0.007
2 6.757 1.846 -0.028 1.647 1.918 1.637 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.762 1.847 -0.029 1.644 1.915 1.649 -0.075 -0.141 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.756 1.861 -0.033 1.662 1.865 1.661 -0.080 -0.135 -0.076
0.007 0.007 0.005 0.006 0.006
5 6.742 1.846 -0.026 1.624 1.918 1.640 -0.075 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.759 1.848 -0.029 1.632 1.902 1.667 -0.076 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
7 6.767 1.845 -0.029 1.635 1.920 1.662 -0.077 -0.143 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.746 1.846 -0.026 1.628 1.914 1.644 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.752 1.845 -0.029 1.757 1.670 1.758 -0.097 -0.085 -0.093
0.005 0.005 0.006 0.005 0.007
10 6.757 1.845 -0.027 1.658 1.915 1.630 -0.079 -0.141 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.767 1.848 -0.030 1.661 1.908 1.642 -0.075 -0.140 -0.078
0.007 0.006 0.004 0.007 0.007
12 6.662 1.853 -0.021 1.698 1.639 1.704 -0.081 -0.072 -0.082
0.006 0.005 0.004 0.004 0.005
25 6.817 1.858 -0.043 1.758 1.774 1.750 -0.104 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
26 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
27 6.823 1.858 -0.044 1.770 1.765 1.757 -0.106 -0.110 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.816 1.858 -0.043 1.752 1.780 1.751 -0.102 -0.114 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.837 1.859 -0.047 1.778 1.769 1.766 -0.109 -0.110 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.818 1.858 -0.043 1.758 1.767 1.761 -0.103 -0.111 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.815 1.858 -0.043 1.755 1.775 1.750 -0.102 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.827 1.859 -0.045 1.765 1.773 1.760 -0.105 -0.112 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.814 1.858 -0.043 1.757 1.774 1.748 -0.102 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.864 1.863 -0.053 1.794 1.755 1.794 -0.115 -0.100 -0.115
0.008 0.009 0.007 0.009 0.008
35 6.813 1.859 -0.043 1.754 1.771 1.752 -0.102 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.816 1.858 -0.043 1.754 1.781 1.747 -0.102 -0.114 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.824 1.854 -0.042 1.767 1.760 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.855 -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 6.832 1.853 -0.043 1.772 1.764 1.769 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
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 6.826 1.854 -0.042 1.768 1.761 1.767 -0.106 -0.105 -0.106
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 6.825 1.855 -0.043 1.765 1.763 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 1.764 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.825 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
58 6.828 1.855 -0.043 1.767 1.764 1.768 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.826 1.855 -0.043 1.765 1.765 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.765 1.769 -0.106 -0.108 -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 6.830 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 1.770 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 1.765 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 1.765 1.749 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 1.748 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 1.765 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 1.748 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 11.153 0.330 0.246 1.959 1.975 1.966 1.978 1.953 0.010
0.008 0.010 0.008 0.010 0.234 0.234 0.232
14 11.116 0.297 0.262 1.951 1.974 1.959 1.975 1.946 0.011
0.010 0.011 0.010 0.011 0.231 0.235 0.233
15 11.164 0.359 0.234 1.965 1.975 1.969 1.980 1.962 0.008
0.008 0.009 0.006 0.008 0.233 0.234 0.212
16 11.132 0.307 0.259 1.950 1.976 1.964 1.975 1.951 0.010
0.009 0.011 0.009 0.011 0.231 0.235 0.236
17 11.154 0.301 0.275 1.968 1.969 1.966 1.978 1.965 0.008
0.009 0.009 0.006 0.007 0.238 0.237 0.218
18 11.166 0.360 0.231 1.959 1.981 1.967 1.974 1.962 0.009
0.007 0.010 0.009 0.009 0.215 0.232 0.242
19 11.129 0.304 0.259 1.952 1.975 1.963 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.234 0.236 0.232
20 11.158 0.317 0.260 1.963 1.975 1.967 1.972 1.963 0.008
0.008 0.009 0.008 0.009 0.231 0.236 0.233
21 11.123 0.301 0.259 1.949 1.975 1.962 1.975 1.954 0.010
0.009 0.011 0.009 0.011 0.233 0.235 0.231
22 11.157 0.273 0.315 1.975 1.975 1.954 1.970 1.975 0.005
0.007 0.007 0.008 0.006 0.215 0.225 0.245
23 11.125 0.305 0.259 1.952 1.974 1.962 1.974 1.947 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.231
24 11.135 0.305 0.258 1.957 1.975 1.965 1.976 1.949 0.010
0.009 0.010 0.008 0.010 0.232 0.236 0.235
37 11.163 0.325 0.243 1.973 1.980 1.972 1.979 1.971 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.232
38 11.155 0.317 0.248 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.232 0.226 0.231
39 11.136 0.280 0.266 1.973 1.980 1.971 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.225 0.229 0.234
40 11.162 0.325 0.244 1.971 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 0.312 0.251 1.973 1.980 1.972 1.980 1.972 0.006
0.005 0.006 0.005 0.006 0.230 0.229 0.232
42 11.158 0.321 0.245 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.230
43 11.158 0.319 0.246 1.973 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
44 11.156 0.315 0.249 1.973 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.232
45 11.156 0.314 0.250 1.973 1.979 1.972 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.235
46 11.146 0.290 0.262 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.231 0.230 0.228
47 11.158 0.320 0.245 1.972 1.979 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.234
48 11.154 0.292 0.264 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.233 0.233 0.229
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 0.232 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 0.231 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 0.232 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 0.231 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 0.246 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
67 11.170 0.336 0.235 1.975 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
68 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 0.231
69 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 0.231 0.228 0.230
70 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
71 11.170 0.338 0.234 1.976 1.979 1.973 1.979 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 0.320 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 11.169 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
0.005 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
0.006 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
0.006 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
0.005 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 2.246 1.138 0.014 0.213 0.269 0.192 0.051 0.054 0.040
0.059 0.051 0.063 0.043 0.059
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1245 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.47900750 0.42361809 0.37546016 1 1 O
0.48572784 0.92062354 0.37301355 1 2 O
0.98539918 0.16874608 0.37364096 1 3 O
0.97913172 0.67223335 0.37525786 1 4 O
0.65070911 0.17024716 0.37350127 1 5 O
0.65346303 0.67242119 0.37385604 1 6 O
0.81657747 0.42291917 0.37343653 1 7 O
0.81740534 0.92104368 0.37292651 1 8 O
0.16757268 0.43679393 0.38221139 1 9 O
0.14965998 0.92056550 0.37322921 1 10 O
0.31700306 0.16620252 0.37399235 1 11 O
0.31052211 0.65326328 0.37938257 1 12 O
0.65075595 0.33780123 0.36436134 2 13 Zn
0.65140308 0.83742819 0.36420129 2 14 Zn
0.97429003 0.33212224 0.36370579 2 15 Zn
0.98364758 0.83760057 0.36429980 2 16 Zn
0.32859457 0.32612666 0.36162399 2 17 Zn
0.31786380 0.84050915 0.36411794 2 18 Zn
0.48447266 0.08736768 0.36397240 2 19 Zn
0.49366643 0.58781286 0.36235458 2 20 Zn
0.15091327 0.08721138 0.36397708 2 21 Zn
0.13777577 0.60418593 0.35642093 2 22 Zn
0.81782764 0.08751342 0.36405492 2 23 Zn
0.81704092 0.58815261 0.36392535 2 24 Zn
0.65024475 0.32936293 0.32110098 1 25 O
0.65090879 0.82853205 0.32102311 1 26 O
0.98699473 0.33056958 0.32145918 1 27 O
0.98485845 0.82822416 0.32102294 1 28 O
0.31585401 0.33018531 0.32098106 1 29 O
0.31734250 0.82683539 0.32143328 1 30 O
0.48416409 0.08120531 0.32053434 1 31 O
0.48314614 0.58120930 0.32060465 1 32 O
0.15122560 0.08127615 0.32060935 1 33 O
0.15239302 0.57881357 0.31884213 1 34 O
0.81773479 0.08106007 0.32056290 1 35 O
0.81838557 0.58093254 0.32061365 1 36 O
0.81756248 0.41249456 0.30910636 2 37 Zn
0.81754240 0.91284044 0.30913335 2 38 Zn
0.15106782 0.41166142 0.30836500 2 39 Zn
0.15091212 0.91311140 0.30913646 2 40 Zn
0.48459969 0.41250396 0.30894303 2 41 Zn
0.48457511 0.91288167 0.30914113 2 42 Zn
0.65105141 0.16248414 0.30767733 2 43 Zn
0.65135275 0.66283609 0.30758033 2 44 Zn
0.31774585 0.16229938 0.30762742 2 45 Zn
0.31886533 0.66313795 0.30721079 2 46 Zn
0.98426420 0.16254707 0.30781458 2 47 Zn
0.98256403 0.66358112 0.30746848 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
0.24747786 0.51011285 0.40480364 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 -9.1331 D
Electric field for dipole correction = 0.000000 -0.000000 0.002524 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117978.2904 -117976.8683 -117976.9568 0.6580 -5.0503
Dipole moment in unit cell = 0.0000 -0.0000 23.2334 D
Electric field for dipole correction = -0.000000 0.000000 -0.006422 Ry/Bohr/e
siesta: 2 -118065.5383 -117971.3838 -117971.4408 1.9399 -1.5291
Dipole moment in unit cell = -0.0000 0.0000 -8.2489 D
Electric field for dipole correction = 0.000000 -0.000000 0.002280 Ry/Bohr/e
siesta: 3 -117977.9229 -117976.8910 -117977.0391 0.5992 -5.0768
Dipole moment in unit cell = -0.0000 0.0000 -6.4463 D
Electric field for dipole correction = 0.000000 -0.000000 0.001782 Ry/Bohr/e
siesta: 4 -117977.5481 -117976.8969 -117976.9570 0.4392 -5.0419
Dipole moment in unit cell = -0.0000 0.0000 -6.5603 D
Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e
siesta: 5 -117977.5332 -117976.8993 -117976.9844 0.4452 -5.0424
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: 6 -117977.4746 -117976.9102 -117976.9945 0.4313 -5.0214
Dipole moment in unit cell = -0.0000 0.0000 -6.3428 D
Electric field for dipole correction = 0.000000 -0.000000 0.001753 Ry/Bohr/e
siesta: 7 -117977.2953 -117976.9223 -117977.0004 0.0658 -4.8729
Dipole moment in unit cell = -0.0000 0.0000 -6.5493 D
Electric field for dipole correction = 0.000000 -0.000000 0.001810 Ry/Bohr/e
siesta: 8 -117977.3158 -117976.9306 -117977.0120 0.2264 -4.9085
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: 9 -117977.3085 -117976.9330 -117977.0033 0.2070 -4.9063
Dipole moment in unit cell = -0.0000 0.0000 -6.3527 D
Electric field for dipole correction = 0.000000 -0.000000 0.001756 Ry/Bohr/e
siesta: 10 -117977.2960 -117976.9601 -117977.0310 0.1872 -4.9248
Dipole moment in unit cell = -0.0000 0.0000 -5.9722 D
Electric field for dipole correction = 0.000000 -0.000000 0.001651 Ry/Bohr/e
siesta: 11 -117977.2782 -117976.9969 -117977.0683 0.0743 -4.9098
Dipole moment in unit cell = -0.0000 0.0000 -5.8086 D
Electric field for dipole correction = 0.000000 -0.000000 0.001605 Ry/Bohr/e
siesta: 12 -117977.2733 -117977.0152 -117977.1001 0.1004 -4.9229
Dipole moment in unit cell = -0.0000 0.0000 -5.7557 D
Electric field for dipole correction = 0.000000 -0.000000 0.001591 Ry/Bohr/e
siesta: 13 -117977.2826 -117977.0678 -117977.1584 0.0282 -4.9553
Dipole moment in unit cell = -0.0000 0.0000 -5.8450 D
Electric field for dipole correction = 0.000000 -0.000000 0.001616 Ry/Bohr/e
siesta: 14 -117977.2908 -117977.0861 -117977.1674 0.0863 -4.9685
Dipole moment in unit cell = -0.0000 0.0000 -5.8999 D
Electric field for dipole correction = 0.000000 -0.000000 0.001631 Ry/Bohr/e
siesta: 15 -117977.2801 -117977.1151 -117977.1920 0.0193 -4.9350
Dipole moment in unit cell = -0.0000 0.0000 -5.9411 D
Electric field for dipole correction = 0.000000 -0.000000 0.001642 Ry/Bohr/e
siesta: 16 -117977.2809 -117977.1249 -117977.2030 0.0207 -4.9354
Dipole moment in unit cell = -0.0000 0.0000 -6.1421 D
Electric field for dipole correction = 0.000000 -0.000000 0.001698 Ry/Bohr/e
siesta: 17 -117977.2735 -117977.1807 -117977.2571 0.0122 -4.9156
Dipole moment in unit cell = -0.0000 0.0000 -6.1212 D
Electric field for dipole correction = 0.000000 -0.000000 0.001692 Ry/Bohr/e
siesta: 18 -117977.2728 -117977.1950 -117977.2706 0.0175 -4.9215
Dipole moment in unit cell = -0.0000 0.0000 -6.0939 D
Electric field for dipole correction = 0.000000 -0.000000 0.001684 Ry/Bohr/e
siesta: 19 -117977.2721 -117977.1940 -117977.2696 0.0110 -4.9230
Dipole moment in unit cell = -0.0000 0.0000 -6.0563 D
Electric field for dipole correction = 0.000000 -0.000000 0.001674 Ry/Bohr/e
siesta: 20 -117977.2714 -117977.2041 -117977.2804 0.0158 -4.9302
Dipole moment in unit cell = -0.0000 0.0000 -6.0551 D
Electric field for dipole correction = 0.000000 -0.000000 0.001674 Ry/Bohr/e
siesta: 21 -117977.2696 -117977.2204 -117977.2972 0.0051 -4.9287
Dipole moment in unit cell = -0.0000 0.0000 -6.0459 D
Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e
siesta: 22 -117977.2697 -117977.2234 -117977.3013 0.0052 -4.9306
Dipole moment in unit cell = -0.0000 0.0000 -6.0392 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 23 -117977.2697 -117977.2242 -117977.3018 0.0058 -4.9315
Dipole moment in unit cell = -0.0000 0.0000 -6.0398 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 24 -117977.2694 -117977.2366 -117977.3143 0.0060 -4.9304
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: 25 -117977.2692 -117977.2414 -117977.3190 0.0024 -4.9275
Dipole moment in unit cell = -0.0000 0.0000 -6.0447 D
Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e
siesta: 26 -117977.2693 -117977.2487 -117977.3264 0.0023 -4.9277
Dipole moment in unit cell = -0.0000 0.0000 -6.0425 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 27 -117977.2692 -117977.2492 -117977.3268 0.0020 -4.9279
Dipole moment in unit cell = -0.0000 0.0000 -6.0420 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 28 -117977.2692 -117977.2523 -117977.3300 0.0020 -4.9280
Dipole moment in unit cell = -0.0000 0.0000 -6.0410 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 29 -117977.2691 -117977.2540 -117977.3318 0.0020 -4.9282
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 -117977.2691 -117977.2628 -117977.3405 0.0013 -4.9287
Dipole moment in unit cell = -0.0000 0.0000 -6.0382 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 31 -117977.2691 -117977.2632 -117977.3409 0.0013 -4.9287
Dipole moment in unit cell = -0.0000 0.0000 -6.0366 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 32 -117977.2691 -117977.2664 -117977.3442 0.0009 -4.9287
Dipole moment in unit cell = -0.0000 0.0000 -6.0371 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 33 -117977.2692 -117977.2667 -117977.3445 0.0009 -4.9286
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: 34 -117977.2691 -117977.2689 -117977.3467 0.0006 -4.9284
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: 35 -117977.2691 -117977.2689 -117977.3467 0.0006 -4.9284
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: 36 -117977.2691 -117977.2689 -117977.3467 0.0007 -4.9286
Dipole moment in unit cell = -0.0000 0.0000 -6.0378 D
Electric field for dipole correction = 0.000000 -0.000000 0.001669 Ry/Bohr/e
siesta: 37 -117977.2691 -117977.2691 -117977.3469 0.0005 -4.9286
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: E_KS(eV) = -117977.2692
siesta: Atomic forces (eV/Ang):
1 -0.230957 -0.059581 0.526233
2 -0.191988 -0.194230 0.098078
3 -0.047942 0.167449 0.207646
4 0.840178 -0.339186 0.030043
5 0.020031 0.119768 0.056408
6 -0.217859 -0.068171 0.179327
7 0.077111 -0.162364 0.189858
8 -0.029065 0.037299 0.044550
9 -3.154638 -3.385996 -3.773660
10 0.174600 -0.233065 0.083358
11 0.059682 0.124368 0.265678
12 -0.474188 -0.829756 0.780862
13 -0.153494 -0.024736 0.273673
14 0.065847 0.087756 0.002656
15 0.317632 0.061953 0.304900
16 -0.034294 0.086029 0.147837
17 -0.271705 0.509197 0.538850
18 -0.067299 -0.632475 0.386923
19 0.153774 -0.065247 -0.003286
20 -0.430314 0.075661 0.403105
21 -0.071621 -0.163240 -0.072276
22 0.087678 0.473662 2.429835
23 -0.091612 0.061728 -0.013914
24 -0.028543 0.013972 -0.005186
25 -0.033432 0.028977 0.400941
26 -0.016318 -0.019924 0.213185
27 -0.084005 -0.009450 0.427552
28 0.052432 -0.034084 0.305590
29 0.109361 -0.024288 0.023640
30 -0.032484 -0.084432 0.499646
31 -0.027363 -0.001709 0.210680
32 0.033470 -0.069444 0.212253
33 0.012302 -0.004001 0.199490
34 -0.008499 0.010940 -0.921885
35 0.007285 0.013959 0.243325
36 -0.030535 -0.066348 0.234774
37 0.018468 0.004547 -0.033883
38 0.031536 -0.026740 -0.012251
39 -0.081155 -0.315739 -0.415653
40 0.029819 -0.013894 -0.028357
41 0.027659 0.034477 -0.220138
42 -0.038910 -0.025467 -0.003284
43 -0.004621 0.068029 -0.039380
44 0.065257 0.050633 -0.065465
45 -0.018893 -0.025099 -0.147914
46 0.259418 0.188751 -0.367017
47 0.029872 0.074780 -0.035073
48 -0.238150 0.117812 -0.389268
49 0.028153 -0.012340 0.009117
50 0.004969 -0.022682 -0.036651
51 0.012933 0.020044 -0.232211
52 0.030408 -0.024400 0.001951
53 -0.041741 0.020371 -0.020342
54 -0.033103 -0.036611 0.002198
55 -0.003371 0.027195 -0.032122
56 -0.019867 -0.014485 -0.010679
57 0.003246 0.055485 -0.055138
58 0.032832 -0.023296 -0.148003
59 -0.006865 0.061798 -0.020106
60 -0.012748 -0.007316 -0.137903
61 -0.021315 -0.011112 0.064091
62 -0.022752 -0.028224 0.036260
63 0.018775 -0.005158 0.057280
64 0.032894 -0.018052 -0.005307
65 0.011443 -0.018536 0.058807
66 -0.004928 0.002397 -0.021166
67 0.025100 -0.039333 -0.107230
68 -0.000101 0.042725 -0.081871
69 -0.038391 -0.034950 -0.087660
70 -0.006866 0.032836 -0.049534
71 0.016556 -0.027119 -0.053905
72 0.009601 0.026002 -0.050131
73 0.003653 0.007056 -0.048373
74 0.001519 0.013670 -0.031813
75 -0.000695 0.006674 -0.043719
76 -0.000460 0.013149 -0.025495
77 0.001188 0.007337 -0.045582
78 0.003652 0.009100 -0.028321
79 -0.002820 0.004515 0.000296
80 -0.000297 -0.011480 0.001738
81 0.005042 0.003076 -0.005028
82 0.001709 -0.008945 0.000033
83 0.000108 0.003582 -0.004691
84 0.000177 -0.009777 0.004691
85 -0.000414 0.034016 0.094442
86 -0.000477 0.035840 0.087861
87 -0.000881 0.039671 0.101394
88 -0.002066 0.036056 0.090315
89 -0.000639 0.032542 0.103639
90 -0.000302 0.034714 0.096022
91 0.000515 -0.019366 -0.095146
92 -0.000506 -0.014423 -0.101289
93 -0.001214 -0.021009 -0.096228
94 0.000076 -0.016348 -0.100937
95 -0.000029 -0.021684 -0.100129
96 -0.000176 -0.009738 -0.098155
97 -0.000012 0.022269 0.152615
98 0.000565 0.020948 0.155301
99 -0.000003 0.022852 0.153607
100 0.000663 0.021584 0.155724
101 0.000503 0.021383 0.152875
102 0.000384 0.020862 0.155199
103 0.002477 -0.016518 0.013737
104 0.002416 -0.018784 0.014427
105 -0.001484 -0.016174 0.011579
106 -0.001082 -0.018090 0.011960
107 -0.000617 -0.014691 0.013111
108 -0.000177 -0.017194 0.016030
109 0.000102 -0.170398 -0.168095
110 0.000487 -0.169405 -0.169813
111 0.000115 -0.169451 -0.168469
112 -0.000011 -0.168874 -0.169560
113 -0.001307 -0.168580 -0.169373
114 -0.001416 -0.169237 -0.169942
115 -0.000604 0.069476 -0.202299
116 -0.001495 0.070706 -0.202688
117 -0.000485 0.069215 -0.200802
118 -0.000757 0.068781 -0.203326
119 0.000784 0.066741 -0.202773
120 0.000374 0.070065 -0.202061
121 -0.000167 0.067030 -0.342178
122 -0.000276 0.066453 -0.339447
123 0.000099 0.068028 -0.336627
124 0.000384 0.067376 -0.336133
125 -0.000071 0.066365 -0.349943
126 0.000087 0.065056 -0.350639
127 -0.000038 -0.030104 -0.205250
128 0.000013 -0.030608 -0.207556
129 0.000056 -0.030908 -0.210152
130 -0.000024 -0.031033 -0.209723
131 -0.000008 -0.028992 -0.196958
132 -0.000057 -0.029009 -0.195957
133 3.912943 4.281674 1.022431
----------------------------------------
Tot 0.297413 -0.424639 -1.272894
----------------------------------------
Max 4.281674
Res 0.465360 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.281674 constrained
Stress-tensor-Voigt (kbar): -23.15 -22.56 -15.64 -0.77 -1.68 -1.45
(Free)E + p*V (eV/cell) -117909.6859
Target enthalpy (eV/cell) -117977.3470
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 6.729 1.866 -0.034 1.677 1.803 1.667 -0.079 -0.119 -0.080
0.006 0.006 0.004 0.005 0.007
2 6.756 1.846 -0.028 1.648 1.917 1.635 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.762 1.847 -0.029 1.643 1.916 1.649 -0.074 -0.141 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.747 1.865 -0.033 1.657 1.859 1.655 -0.078 -0.133 -0.076
0.006 0.007 0.005 0.006 0.006
5 6.740 1.847 -0.026 1.624 1.914 1.640 -0.075 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.756 1.849 -0.029 1.632 1.899 1.665 -0.076 -0.137 -0.076
0.007 0.007 0.004 0.006 0.007
7 6.766 1.846 -0.029 1.634 1.920 1.661 -0.076 -0.142 -0.077
0.007 0.006 0.004 0.006 0.006
8 6.744 1.847 -0.026 1.628 1.913 1.642 -0.075 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.830 1.854 -0.037 1.792 1.708 1.789 -0.105 -0.100 -0.101
0.005 0.005 0.006 0.005 0.007
10 6.754 1.846 -0.027 1.659 1.914 1.627 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.766 1.850 -0.031 1.662 1.906 1.640 -0.076 -0.140 -0.077
0.007 0.006 0.004 0.007 0.007
12 6.655 1.845 -0.017 1.700 1.622 1.710 -0.079 -0.069 -0.082
0.006 0.005 0.004 0.004 0.005
25 6.816 1.858 -0.043 1.759 1.774 1.749 -0.104 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.756 1.769 1.750 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.822 1.858 -0.044 1.773 1.762 1.757 -0.107 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.816 1.858 -0.043 1.750 1.782 1.751 -0.101 -0.114 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.840 1.859 -0.048 1.782 1.765 1.767 -0.110 -0.109 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.816 1.858 -0.043 1.757 1.764 1.763 -0.103 -0.110 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.815 1.858 -0.043 1.755 1.775 1.750 -0.102 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
32 6.828 1.859 -0.046 1.767 1.771 1.762 -0.106 -0.111 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.815 1.858 -0.043 1.757 1.776 1.747 -0.102 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.864 1.865 -0.054 1.795 1.747 1.798 -0.115 -0.098 -0.116
0.008 0.009 0.007 0.009 0.008
35 6.813 1.859 -0.043 1.754 1.772 1.751 -0.102 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.817 1.858 -0.043 1.754 1.783 1.746 -0.102 -0.114 -0.100
0.007 0.008 0.006 0.008 0.007
49 6.825 1.854 -0.042 1.767 1.761 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 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.834 1.853 -0.043 1.773 1.765 1.770 -0.108 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.769 1.758 1.764 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.827 1.854 -0.042 1.768 1.762 1.768 -0.106 -0.105 -0.106
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 6.825 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
56 6.827 1.855 -0.043 1.766 1.764 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.825 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
58 6.830 1.855 -0.043 1.768 1.765 1.769 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.766 1.766 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.833 1.855 -0.043 1.769 1.767 1.770 -0.107 -0.108 -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 6.830 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 1.766 -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 1.765 1.749 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 6.817 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
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 1.765 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 1.736 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 11.161 0.337 0.243 1.960 1.975 1.967 1.978 1.955 0.009
0.008 0.010 0.008 0.009 0.234 0.235 0.232
14 11.118 0.298 0.262 1.951 1.974 1.960 1.974 1.946 0.011
0.010 0.011 0.010 0.011 0.231 0.235 0.233
15 11.174 0.373 0.231 1.967 1.976 1.970 1.980 1.964 0.008
0.008 0.009 0.006 0.008 0.233 0.234 0.208
16 11.136 0.308 0.260 1.950 1.975 1.965 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.232 0.235 0.236
17 11.164 0.316 0.270 1.971 1.970 1.967 1.979 1.967 0.007
0.009 0.009 0.006 0.007 0.238 0.236 0.214
18 11.178 0.374 0.226 1.960 1.981 1.969 1.975 1.964 0.008
0.006 0.010 0.009 0.009 0.211 0.232 0.244
19 11.133 0.305 0.259 1.952 1.975 1.964 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.235 0.236 0.233
20 11.170 0.331 0.253 1.964 1.975 1.968 1.973 1.966 0.008
0.007 0.009 0.008 0.008 0.232 0.235 0.232
21 11.126 0.301 0.259 1.949 1.975 1.963 1.975 1.955 0.010
0.008 0.011 0.009 0.011 0.233 0.236 0.232
22 11.179 0.313 0.300 1.977 1.974 1.954 1.971 1.977 0.005
0.007 0.008 0.009 0.006 0.206 0.224 0.246
23 11.128 0.308 0.258 1.953 1.974 1.963 1.974 1.948 0.011
0.009 0.011 0.009 0.011 0.233 0.235 0.232
24 11.138 0.304 0.260 1.956 1.974 1.966 1.976 1.950 0.010
0.009 0.010 0.008 0.010 0.233 0.237 0.236
37 11.165 0.328 0.241 1.974 1.980 1.972 1.980 1.971 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.232
38 11.156 0.319 0.246 1.971 1.979 1.970 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
39 11.133 0.272 0.270 1.973 1.980 1.971 1.979 1.973 0.006
0.004 0.006 0.005 0.006 0.224 0.231 0.233
40 11.164 0.328 0.242 1.972 1.980 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.234 0.227 0.230
41 11.159 0.312 0.251 1.974 1.980 1.972 1.980 1.972 0.006
0.005 0.006 0.005 0.006 0.229 0.230 0.232
42 11.160 0.324 0.243 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.230
43 11.159 0.321 0.245 1.973 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.005 0.006 0.230 0.225 0.234
44 11.158 0.317 0.248 1.974 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.231
45 11.157 0.314 0.250 1.973 1.979 1.972 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.227 0.226 0.235
46 11.145 0.284 0.266 1.974 1.980 1.972 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.228
47 11.159 0.322 0.244 1.973 1.979 1.971 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.228 0.225 0.235
48 11.154 0.286 0.268 1.973 1.980 1.971 1.980 1.973 0.006
0.005 0.006 0.004 0.006 0.233 0.235 0.228
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 0.232 0.228 0.233
62 11.166 0.321 0.243 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
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 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 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 0.232 0.228 0.233
66 11.162 0.315 0.246 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.226 0.233
67 11.170 0.335 0.235 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.230
68 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 0.231
69 11.171 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
70 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
71 11.170 0.338 0.233 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
72 11.170 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 0.227 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 0.320 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 11.169 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
0.005 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 0.200 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 2.081 0.919 0.025 0.226 0.242 0.207 0.057 0.051 0.047
0.068 0.054 0.070 0.043 0.074
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1249 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.47938192 0.42322503 0.37479356 1 1 O
0.48538623 0.92059436 0.37275291 1 2 O
0.98519145 0.16928552 0.37335700 1 3 O
0.98098963 0.67142083 0.37464293 1 4 O
0.65081226 0.17026613 0.37326862 1 5 O
0.65272625 0.67186140 0.37354272 1 6 O
0.81705907 0.42229814 0.37310559 1 7 O
0.81742994 0.92096832 0.37269360 1 8 O
0.16487853 0.43401884 0.38049541 1 9 O
0.15003129 0.92056524 0.37294163 1 10 O
0.31712530 0.16747412 0.37364629 1 11 O
0.31178354 0.65603955 0.37820292 1 12 O
0.65124792 0.33752005 0.36424490 2 13 Zn
0.65136967 0.83739083 0.36412977 2 14 Zn
0.97485969 0.33249011 0.36366189 2 15 Zn
0.98378287 0.83764840 0.36420126 2 16 Zn
0.32753174 0.32714384 0.36189139 2 17 Zn
0.31778472 0.84086765 0.36401537 2 18 Zn
0.48440898 0.08745519 0.36391275 2 19 Zn
0.49304952 0.58793859 0.36249564 2 20 Zn
0.15098680 0.08719523 0.36391873 2 21 Zn
0.13835123 0.60264813 0.35715198 2 22 Zn
0.81778998 0.08764173 0.36399139 2 23 Zn
0.81692117 0.58821183 0.36385904 2 24 Zn
0.65040613 0.32930057 0.32106438 1 25 O
0.65094880 0.82863836 0.32101754 1 26 O
0.98658459 0.33033727 0.32138791 1 27 O
0.98471518 0.82846994 0.32101603 1 28 O
0.31612279 0.32999243 0.32102343 1 29 O
0.31745442 0.82728856 0.32134368 1 30 O
0.48423689 0.08119966 0.32054840 1 31 O
0.48341181 0.58126462 0.32062123 1 32 O
0.15121436 0.08125789 0.32062188 1 33 O
0.15208968 0.57933175 0.31944898 1 34 O
0.81769020 0.08104040 0.32057777 1 35 O
0.81818840 0.58100576 0.32061889 1 36 O
0.81756226 0.41248043 0.30912714 2 37 Zn
0.81762941 0.91284469 0.30914528 2 38 Zn
0.15108692 0.41195340 0.30850513 2 39 Zn
0.15096115 0.91301435 0.30915052 2 40 Zn
0.48456499 0.41251799 0.30900338 2 41 Zn
0.48446583 0.91286515 0.30915392 2 42 Zn
0.65104619 0.16253656 0.30768746 2 43 Zn
0.65123864 0.66271121 0.30761365 2 44 Zn
0.31776239 0.16242418 0.30765486 2 45 Zn
0.31853198 0.66300117 0.30732929 2 46 Zn
0.98425876 0.16259875 0.30783694 2 47 Zn
0.98309174 0.66335374 0.30758320 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
0.24679492 0.51122522 0.40595477 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 -2.2642 D
Electric field for dipole correction = 0.000000 -0.000000 0.000626 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.3997 -117977.4680 -117977.5458 0.8450 -4.7432
Dipole moment in unit cell = -0.0000 0.0000 -178.6211 D
Electric field for dipole correction = 0.000000 -0.000000 0.049371 Ry/Bohr/e
siesta: 2 -126471.7512 -117857.6592 -117857.7459 70.2951 -1.8792
Dipole moment in unit cell = -0.0000 0.0000 -4.0321 D
Electric field for dipole correction = 0.000000 -0.000000 0.001114 Ry/Bohr/e
siesta: 3 -117979.0290 -117977.4727 -117977.7082 0.8350 -4.7500
Dipole moment in unit cell = -0.0000 0.0000 -4.6230 D
Electric field for dipole correction = 0.000000 -0.000000 0.001278 Ry/Bohr/e
siesta: 4 -117978.7004 -117977.4800 -117977.5735 0.8250 -4.7545
Dipole moment in unit cell = -0.0000 0.0000 -5.1907 D
Electric field for dipole correction = 0.000000 -0.000000 0.001435 Ry/Bohr/e
siesta: 5 -117978.3427 -117977.4913 -117977.5859 0.8063 -4.7810
Dipole moment in unit cell = -0.0000 0.0000 -5.9344 D
Electric field for dipole correction = 0.000000 -0.000000 0.001640 Ry/Bohr/e
siesta: 6 -117977.7799 -117977.5043 -117977.6003 0.7005 -4.8533
Dipole moment in unit cell = -0.0000 0.0000 -5.8026 D
Electric field for dipole correction = 0.000000 -0.000000 0.001604 Ry/Bohr/e
siesta: 7 -117977.6381 -117977.5128 -117977.6191 0.5534 -4.9100
Dipole moment in unit cell = -0.0000 0.0000 -6.4859 D
Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e
siesta: 8 -117977.6885 -117977.4918 -117977.5991 0.1895 -5.0093
Dipole moment in unit cell = -0.0000 0.0000 -6.2792 D
Electric field for dipole correction = 0.000000 -0.000000 0.001736 Ry/Bohr/e
siesta: 9 -117977.6015 -117977.5038 -117977.5685 0.1498 -4.9632
Dipole moment in unit cell = -0.0000 0.0000 -5.9581 D
Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e
siesta: 10 -117977.5844 -117977.5126 -117977.5788 0.4813 -4.9112
Dipole moment in unit cell = -0.0000 0.0000 -6.2162 D
Electric field for dipole correction = 0.000000 -0.000000 0.001718 Ry/Bohr/e
siesta: 11 -117977.5182 -117977.5086 -117977.6135 0.1794 -4.9253
Dipole moment in unit cell = -0.0000 0.0000 -6.3082 D
Electric field for dipole correction = 0.000000 -0.000000 0.001744 Ry/Bohr/e
siesta: 12 -117977.5045 -117977.5026 -117977.5908 0.0607 -4.9423
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: 13 -117977.5377 -117977.4858 -117977.5686 0.1704 -4.9932
Dipole moment in unit cell = -0.0000 0.0000 -6.3572 D
Electric field for dipole correction = 0.000000 -0.000000 0.001757 Ry/Bohr/e
siesta: 14 -117977.5289 -117977.4857 -117977.5604 0.1497 -4.9879
Dipole moment in unit cell = -0.0000 0.0000 -6.2984 D
Electric field for dipole correction = 0.000000 -0.000000 0.001741 Ry/Bohr/e
siesta: 15 -117977.5146 -117977.4746 -117977.5500 0.1060 -4.9803
Dipole moment in unit cell = -0.0000 0.0000 -6.3267 D
Electric field for dipole correction = 0.000000 -0.000000 0.001749 Ry/Bohr/e
siesta: 16 -117977.5068 -117977.4722 -117977.5529 0.0758 -4.9691
Dipole moment in unit cell = -0.0000 0.0000 -6.3299 D
Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e
siesta: 17 -117977.4968 -117977.4728 -117977.5546 0.0254 -4.9570
Dipole moment in unit cell = -0.0000 0.0000 -6.3376 D
Electric field for dipole correction = 0.000000 -0.000000 0.001752 Ry/Bohr/e
siesta: 18 -117977.5012 -117977.4592 -117977.5446 0.0697 -4.9560
Dipole moment in unit cell = -0.0000 0.0000 -6.3194 D
Electric field for dipole correction = 0.000000 -0.000000 0.001747 Ry/Bohr/e
siesta: 19 -117977.4971 -117977.4597 -117977.5405 0.0402 -4.9513
Dipole moment in unit cell = -0.0000 0.0000 -6.3186 D
Electric field for dipole correction = 0.000000 -0.000000 0.001746 Ry/Bohr/e
siesta: 20 -117977.4971 -117977.4598 -117977.5423 0.0644 -4.9534
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: 21 -117977.4915 -117977.4609 -117977.5418 0.0301 -4.9492
Dipole moment in unit cell = -0.0000 0.0000 -6.2640 D
Electric field for dipole correction = 0.000000 -0.000000 0.001731 Ry/Bohr/e
siesta: 22 -117977.4907 -117977.4617 -117977.5454 0.0300 -4.9508
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: 23 -117977.4862 -117977.4670 -117977.5511 0.0126 -4.9514
Dipole moment in unit cell = -0.0000 0.0000 -6.2359 D
Electric field for dipole correction = 0.000000 -0.000000 0.001724 Ry/Bohr/e
siesta: 24 -117977.4891 -117977.4676 -117977.5558 0.0139 -4.9503
Dipole moment in unit cell = -0.0000 0.0000 -6.2313 D
Electric field for dipole correction = 0.000000 -0.000000 0.001722 Ry/Bohr/e
siesta: 25 -117977.4889 -117977.4691 -117977.5540 0.0136 -4.9506
Dipole moment in unit cell = -0.0000 0.0000 -6.2212 D
Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e
siesta: 26 -117977.4890 -117977.4699 -117977.5549 0.0139 -4.9501
Dipole moment in unit cell = -0.0000 0.0000 -6.2321 D
Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e
siesta: 27 -117977.4885 -117977.4742 -117977.5595 0.0121 -4.9510
Dipole moment in unit cell = -0.0000 0.0000 -6.2305 D
Electric field for dipole correction = 0.000000 -0.000000 0.001722 Ry/Bohr/e
siesta: 28 -117977.4879 -117977.4754 -117977.5607 0.0077 -4.9506
Dipole moment in unit cell = -0.0000 0.0000 -6.2338 D
Electric field for dipole correction = 0.000000 -0.000000 0.001723 Ry/Bohr/e
siesta: 29 -117977.4885 -117977.4737 -117977.5596 0.0112 -4.9505
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: 30 -117977.4869 -117977.4769 -117977.5621 0.0041 -4.9511
Dipole moment in unit cell = -0.0000 0.0000 -6.2275 D
Electric field for dipole correction = 0.000000 -0.000000 0.001721 Ry/Bohr/e
siesta: 31 -117977.4868 -117977.4784 -117977.5654 0.0017 -4.9494
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: 32 -117977.4868 -117977.4790 -117977.5658 0.0016 -4.9495
Dipole moment in unit cell = -0.0000 0.0000 -6.2211 D
Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e
siesta: 33 -117977.4868 -117977.4811 -117977.5679 0.0015 -4.9501
Dipole moment in unit cell = -0.0000 0.0000 -6.2203 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 34 -117977.4867 -117977.4814 -117977.5682 0.0015 -4.9504
Dipole moment in unit cell = -0.0000 0.0000 -6.2199 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 35 -117977.4867 -117977.4820 -117977.5689 0.0014 -4.9505
Dipole moment in unit cell = -0.0000 0.0000 -6.2185 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 36 -117977.4868 -117977.4843 -117977.5713 0.0011 -4.9500
Dipole moment in unit cell = -0.0000 0.0000 -6.2180 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 37 -117977.4868 -117977.4852 -117977.5721 0.0013 -4.9496
Dipole moment in unit cell = -0.0000 0.0000 -6.2204 D
Electric field for dipole correction = 0.000000 -0.000000 0.001719 Ry/Bohr/e
siesta: 38 -117977.4868 -117977.4854 -117977.5723 0.0012 -4.9494
Dipole moment in unit cell = -0.0000 0.0000 -6.2232 D
Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e
siesta: 39 -117977.4868 -117977.4859 -117977.5728 0.0008 -4.9493
Dipole moment in unit cell = -0.0000 0.0000 -6.2229 D
Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e
siesta: 40 -117977.4868 -117977.4861 -117977.5729 0.0008 -4.9494
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: 41 -117977.4868 -117977.4866 -117977.5734 0.0005 -4.9495
Dipole moment in unit cell = -0.0000 0.0000 -6.2232 D
Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e
siesta: E_KS(eV) = -117977.4866
siesta: Atomic forces (eV/Ang):
1 -0.031525 -0.055611 0.500350
2 -0.091687 -0.121535 0.105516
3 -0.014787 0.021716 0.236507
4 0.358673 -0.076298 0.227690
5 -0.000619 0.090477 0.097809
6 -0.044968 0.054151 0.251823
7 -0.042377 -0.000435 0.216934
8 -0.023401 0.042022 0.055187
9 -0.914781 -0.950332 -0.874154
10 0.068564 -0.152107 0.111184
11 0.039993 -0.141672 0.344023
12 -0.435758 -0.784563 0.873074
13 -0.259734 0.054946 0.227128
14 0.047049 0.059305 -0.005909
15 0.472705 0.171032 0.295851
16 -0.031495 0.027843 0.114059
17 -0.309427 0.621293 0.316134
18 -0.036105 -0.791061 0.343368
19 0.124103 -0.055439 -0.000073
20 -0.493796 0.030400 0.324998
21 -0.060820 -0.090838 -0.051469
22 0.373921 0.116052 2.044754
23 -0.060180 0.018751 -0.017001
24 0.041416 -0.031989 0.020509
25 -0.038691 0.024630 0.355425
26 -0.017644 -0.032884 0.186209
27 -0.040079 0.012738 0.373984
28 0.060547 -0.064259 0.269116
29 0.068413 -0.006471 -0.001928
30 -0.038336 -0.113529 0.447099
31 -0.031606 -0.002179 0.180812
32 -0.000201 -0.068480 0.165834
33 0.012742 -0.008076 0.174020
34 0.034404 -0.077277 -1.159208
35 0.009269 0.015608 0.209921
36 0.001572 -0.065580 0.203523
37 0.019734 0.025880 -0.050295
38 0.004573 -0.024580 -0.027245
39 -0.060341 -0.262889 -0.357080
40 0.011059 0.008670 -0.047399
41 0.018116 0.038981 -0.199685
42 -0.006558 -0.014498 -0.019754
43 -0.002640 0.055939 -0.045013
44 0.066688 0.085785 -0.077262
45 -0.017221 -0.025225 -0.141878
46 0.233306 0.168282 -0.353704
47 0.026961 0.060236 -0.041741
48 -0.241161 0.129841 -0.394428
49 0.025850 -0.009461 0.004931
50 0.003892 -0.019552 -0.036598
51 0.011501 0.029288 -0.171055
52 0.025121 -0.020791 -0.000455
53 -0.037061 0.017340 -0.014404
54 -0.026799 -0.031804 -0.004395
55 -0.002587 0.023190 -0.032615
56 -0.016391 -0.010203 -0.008876
57 0.001913 0.047256 -0.056672
58 0.035689 -0.025602 -0.104475
59 -0.006358 0.053514 -0.019684
60 -0.019718 -0.012047 -0.092940
61 -0.019498 -0.010336 0.067583
62 -0.021571 -0.026663 0.045699
63 0.016348 -0.005792 0.061373
64 0.029921 -0.018735 0.008463
65 0.011998 -0.017064 0.063162
66 -0.003223 0.001808 -0.015901
67 0.024384 -0.035238 -0.092481
68 0.000804 0.038118 -0.070933
69 -0.034980 -0.032160 -0.074482
70 -0.005868 0.028328 -0.042695
71 0.013612 -0.022684 -0.046684
72 0.007733 0.022633 -0.043553
73 0.003328 0.007315 -0.049438
74 0.001372 0.013601 -0.034773
75 -0.000334 0.007164 -0.045410
76 -0.000132 0.013351 -0.028570
77 0.001008 0.007474 -0.047130
78 0.003334 0.009042 -0.032421
79 -0.003089 0.003635 -0.001952
80 -0.000327 -0.010592 -0.000028
81 0.004782 0.002124 -0.006576
82 0.001310 -0.008188 -0.001709
83 0.000490 0.002477 -0.006467
84 0.000484 -0.009105 0.002576
85 -0.000294 0.033908 0.095027
86 -0.000275 0.035408 0.089200
87 -0.000723 0.039542 0.102069
88 -0.002253 0.035517 0.091779
89 -0.000832 0.032473 0.103984
90 -0.000232 0.034572 0.097154
91 0.000719 -0.018576 -0.094349
92 -0.000463 -0.014812 -0.100885
93 -0.001202 -0.020127 -0.095701
94 -0.000024 -0.016790 -0.100483
95 -0.000189 -0.021064 -0.099317
96 -0.000079 -0.010020 -0.097431
97 0.000013 0.022132 0.152670
98 0.000618 0.021055 0.155332
99 -0.000080 0.022763 0.153797
100 0.000640 0.021711 0.155670
101 0.000587 0.021299 0.153020
102 0.000394 0.020925 0.155090
103 0.002483 -0.016596 0.013814
104 0.002452 -0.018613 0.014495
105 -0.001410 -0.016288 0.011707
106 -0.001088 -0.018011 0.011959
107 -0.000645 -0.014812 0.013165
108 -0.000183 -0.017126 0.016093
109 0.000033 -0.170307 -0.168148
110 0.000515 -0.169438 -0.169845
111 0.000158 -0.169333 -0.168571
112 -0.000051 -0.168915 -0.169560
113 -0.001320 -0.168521 -0.169469
114 -0.001443 -0.169296 -0.169932
115 -0.000581 0.069619 -0.202433
116 -0.001479 0.070699 -0.202715
117 -0.000509 0.069336 -0.200921
118 -0.000801 0.068746 -0.203312
119 0.000746 0.066856 -0.202876
120 0.000363 0.070122 -0.202117
121 -0.000171 0.066955 -0.342138
122 -0.000283 0.066445 -0.339451
123 0.000106 0.067935 -0.336576
124 0.000383 0.067365 -0.336141
125 -0.000082 0.066284 -0.349928
126 0.000108 0.065042 -0.350642
127 -0.000035 -0.030105 -0.205244
128 0.000009 -0.030615 -0.207554
129 0.000062 -0.030915 -0.210154
130 -0.000019 -0.031039 -0.209726
131 -0.000009 -0.028991 -0.196949
132 -0.000046 -0.029016 -0.195948
133 1.541888 1.774633 -1.591813
----------------------------------------
Tot 0.310287 -0.549573 -1.626274
----------------------------------------
Max 2.044754
Res 0.247339 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.044754 constrained
Stress-tensor-Voigt (kbar): -23.17 -22.15 -15.06 -0.10 -0.96 -0.63
(Free)E + p*V (eV/cell) -117910.9736
Target enthalpy (eV/cell) -117977.5734
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 6.733 1.864 -0.033 1.673 1.811 1.672 -0.079 -0.122 -0.081
0.006 0.006 0.004 0.005 0.007
2 6.757 1.846 -0.028 1.647 1.918 1.637 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.762 1.847 -0.029 1.644 1.915 1.649 -0.075 -0.141 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.754 1.862 -0.033 1.661 1.864 1.660 -0.079 -0.135 -0.076
0.007 0.007 0.005 0.006 0.006
5 6.742 1.847 -0.026 1.624 1.917 1.640 -0.075 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.759 1.848 -0.029 1.632 1.901 1.666 -0.076 -0.138 -0.076
0.007 0.007 0.004 0.006 0.007
7 6.767 1.845 -0.029 1.635 1.920 1.662 -0.077 -0.143 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.746 1.846 -0.026 1.628 1.914 1.643 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.764 1.847 -0.031 1.762 1.677 1.763 -0.098 -0.088 -0.095
0.005 0.005 0.006 0.005 0.007
10 6.757 1.845 -0.027 1.658 1.915 1.630 -0.079 -0.141 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.767 1.849 -0.030 1.661 1.908 1.642 -0.076 -0.140 -0.078
0.007 0.006 0.004 0.007 0.007
12 6.660 1.851 -0.021 1.698 1.636 1.705 -0.080 -0.071 -0.082
0.006 0.005 0.004 0.004 0.005
25 6.816 1.858 -0.043 1.758 1.774 1.750 -0.104 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.811 1.859 -0.043 1.756 1.769 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.823 1.858 -0.044 1.771 1.764 1.757 -0.107 -0.110 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.816 1.858 -0.043 1.752 1.780 1.751 -0.102 -0.114 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.838 1.859 -0.047 1.779 1.768 1.766 -0.109 -0.110 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.817 1.858 -0.043 1.758 1.766 1.761 -0.103 -0.111 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.815 1.858 -0.043 1.755 1.775 1.750 -0.102 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.827 1.859 -0.045 1.766 1.772 1.760 -0.105 -0.111 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.814 1.858 -0.043 1.757 1.774 1.748 -0.102 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.864 1.863 -0.053 1.794 1.754 1.795 -0.115 -0.100 -0.116
0.008 0.009 0.007 0.009 0.008
35 6.813 1.859 -0.043 1.754 1.771 1.752 -0.102 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.816 1.858 -0.043 1.754 1.782 1.747 -0.102 -0.114 -0.100
0.007 0.008 0.006 0.008 0.007
49 6.824 1.854 -0.042 1.767 1.760 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.822 1.855 -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 6.832 1.853 -0.043 1.772 1.764 1.770 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
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 6.826 1.854 -0.042 1.768 1.762 1.767 -0.106 -0.105 -0.106
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 6.825 1.855 -0.043 1.765 1.763 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 1.764 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.825 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
58 6.828 1.855 -0.043 1.767 1.764 1.768 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.826 1.855 -0.043 1.765 1.765 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.766 1.769 -0.106 -0.108 -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 6.830 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 1.770 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 1.765 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 1.765 1.749 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 1.748 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 1.765 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 1.748 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 11.154 0.331 0.245 1.959 1.975 1.966 1.978 1.953 0.010
0.008 0.010 0.008 0.010 0.234 0.234 0.232
14 11.116 0.297 0.262 1.951 1.974 1.960 1.975 1.946 0.011
0.010 0.011 0.010 0.011 0.231 0.235 0.233
15 11.166 0.362 0.234 1.965 1.975 1.969 1.980 1.962 0.008
0.008 0.009 0.006 0.008 0.233 0.234 0.211
16 11.133 0.307 0.260 1.950 1.976 1.964 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.232 0.235 0.236
17 11.156 0.303 0.274 1.969 1.969 1.966 1.978 1.965 0.007
0.009 0.009 0.006 0.007 0.238 0.237 0.217
18 11.168 0.362 0.230 1.959 1.981 1.968 1.974 1.963 0.009
0.007 0.010 0.009 0.009 0.214 0.232 0.242
19 11.130 0.304 0.259 1.952 1.975 1.963 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.234 0.236 0.232
20 11.160 0.319 0.258 1.963 1.975 1.967 1.972 1.963 0.008
0.007 0.009 0.008 0.009 0.231 0.235 0.233
21 11.124 0.301 0.259 1.949 1.975 1.962 1.975 1.954 0.010
0.009 0.011 0.009 0.011 0.233 0.235 0.231
22 11.160 0.280 0.312 1.976 1.975 1.954 1.970 1.976 0.005
0.007 0.008 0.008 0.006 0.213 0.225 0.246
23 11.125 0.305 0.259 1.952 1.974 1.962 1.974 1.948 0.011
0.009 0.011 0.009 0.011 0.233 0.235 0.231
24 11.135 0.305 0.258 1.957 1.975 1.965 1.976 1.949 0.010
0.009 0.010 0.008 0.010 0.232 0.236 0.235
37 11.163 0.325 0.243 1.973 1.980 1.972 1.979 1.971 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.232
38 11.155 0.317 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 0.231
39 11.135 0.279 0.266 1.973 1.980 1.971 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.225 0.229 0.233
40 11.162 0.325 0.243 1.971 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 0.312 0.251 1.973 1.980 1.972 1.980 1.972 0.006
0.005 0.006 0.005 0.006 0.229 0.229 0.232
42 11.158 0.322 0.245 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.230
43 11.158 0.320 0.246 1.973 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.234
44 11.157 0.316 0.248 1.973 1.979 1.972 1.978 1.971 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.232
45 11.156 0.314 0.250 1.973 1.979 1.972 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.235
46 11.146 0.289 0.262 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.231 0.230 0.228
47 11.158 0.321 0.245 1.973 1.979 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.234
48 11.154 0.291 0.265 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.233 0.233 0.228
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 0.232 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 0.231 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 0.232 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 0.231 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 0.246 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
67 11.170 0.336 0.235 1.975 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
68 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 0.231
69 11.171 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
70 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
71 11.170 0.338 0.234 1.976 1.979 1.973 1.979 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 0.320 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 11.169 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
0.005 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
0.006 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
0.006 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
0.005 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 2.219 1.102 0.016 0.216 0.265 0.194 0.053 0.053 0.041
0.060 0.051 0.064 0.042 0.061
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0348
* Maximum dynamic memory allocated = 1255 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.47898105 0.42334241 0.37567492 1 1 O
0.48530215 0.92022335 0.37302957 1 2 O
0.98529331 0.16894782 0.37375007 1 3 O
0.98092414 0.67178850 0.37527963 1 4 O
0.65073195 0.17054441 0.37351830 1 5 O
0.65311548 0.67245986 0.37396953 1 6 O
0.81653662 0.42276637 0.37351943 1 7 O
0.81732394 0.92116122 0.37291134 1 8 O
0.16349959 0.43304381 0.38113392 1 9 O
0.15000656 0.92007349 0.37324294 1 10 O
0.31718222 0.16605432 0.37416739 1 11 O
0.30920228 0.65140264 0.37975331 1 12 O
0.64990590 0.33791039 0.36450422 2 13 Zn
0.65157064 0.83761089 0.36417940 2 14 Zn
0.97619424 0.33276508 0.36391817 2 15 Zn
0.98356294 0.83770228 0.36436178 2 16 Zn
0.32717989 0.32838404 0.36192755 2 17 Zn
0.31770969 0.83803807 0.36435184 2 18 Zn
0.48492060 0.08720971 0.36395780 2 19 Zn
0.49167193 0.58794183 0.36263402 2 20 Zn
0.15070406 0.08691365 0.36392404 2 21 Zn
0.13931248 0.60418638 0.35814095 2 22 Zn
0.81759371 0.08760534 0.36402662 2 23 Zn
0.81716639 0.58806358 0.36392465 2 24 Zn
0.65013960 0.32942739 0.32136006 1 25 O
0.65085266 0.82845162 0.32116216 1 26 O
0.98674506 0.33055415 0.32172380 1 27 O
0.98504964 0.82807625 0.32122417 1 28 O
0.31617503 0.33011736 0.32098993 1 29 O
0.31722662 0.82657869 0.32174856 1 30 O
0.48406380 0.08119689 0.32067411 1 31 O
0.48321016 0.58100131 0.32073374 1 32 O
0.15127044 0.08124558 0.32074362 1 33 O
0.15244756 0.57868996 0.31811600 1 34 O
0.81775853 0.08110575 0.32072481 1 35 O
0.81834337 0.58073829 0.32076839 1 36 O
0.81763612 0.41257482 0.30907350 2 37 Zn
0.81758069 0.91276198 0.30911571 2 38 Zn
0.15084713 0.41088236 0.30812991 2 39 Zn
0.15096538 0.91311578 0.30910415 2 40 Zn
0.48465889 0.41263346 0.30880717 2 41 Zn
0.48452398 0.91283075 0.30912935 2 42 Zn
0.65104028 0.16267784 0.30764586 2 43 Zn
0.65157398 0.66308309 0.30753020 2 44 Zn
0.31768557 0.16224822 0.30752713 2 45 Zn
0.31965536 0.66364887 0.30697298 2 46 Zn
0.98436356 0.16275449 0.30778856 2 47 Zn
0.98179206 0.66394562 0.30719904 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
0.25306961 0.51612360 0.40388400 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 -9.7899 D
Electric field for dipole correction = 0.000000 -0.000000 0.002706 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.1627 -117977.7321 -117977.8189 0.5523 -4.8669
Dipole moment in unit cell = 0.0000 -0.0000 26.9006 D
Electric field for dipole correction = -0.000000 0.000000 -0.007435 Ry/Bohr/e
siesta: 2 -118100.9015 -117971.4379 -117971.4999 2.8974 -1.1431
Dipole moment in unit cell = -0.0000 0.0000 -9.1163 D
Electric field for dipole correction = 0.000000 -0.000000 0.002520 Ry/Bohr/e
siesta: 3 -117978.8851 -117977.7419 -117977.9066 0.5163 -4.9194
Dipole moment in unit cell = -0.0000 0.0000 -6.7609 D
Electric field for dipole correction = 0.000000 -0.000000 0.001869 Ry/Bohr/e
siesta: 4 -117978.3530 -117977.7253 -117977.7882 0.3451 -4.9821
Dipole moment in unit cell = -0.0000 0.0000 -6.8785 D
Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e
siesta: 5 -117978.3458 -117977.7309 -117977.8075 0.3493 -4.9780
Dipole moment in unit cell = -0.0000 0.0000 -6.7930 D
Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e
siesta: 6 -117978.2855 -117977.7464 -117977.8210 0.3029 -4.9565
Dipole moment in unit cell = -0.0000 0.0000 -6.3214 D
Electric field for dipole correction = 0.000000 -0.000000 0.001747 Ry/Bohr/e
siesta: 7 -117978.2026 -117977.7614 -117977.8349 0.1228 -4.9156
Dipole moment in unit cell = -0.0000 0.0000 -6.6694 D
Electric field for dipole correction = 0.000000 -0.000000 0.001843 Ry/Bohr/e
siesta: 8 -117978.2360 -117977.7695 -117977.8484 0.2355 -4.9303
Dipole moment in unit cell = -0.0000 0.0000 -6.3888 D
Electric field for dipole correction = 0.000000 -0.000000 0.001766 Ry/Bohr/e
siesta: 9 -117978.1971 -117977.7940 -117977.8655 0.1169 -4.9115
Dipole moment in unit cell = -0.0000 0.0000 -6.4441 D
Electric field for dipole correction = 0.000000 -0.000000 0.001781 Ry/Bohr/e
siesta: 10 -117978.2008 -117977.8116 -117977.8861 0.1325 -4.9132
Dipole moment in unit cell = -0.0000 0.0000 -5.7571 D
Electric field for dipole correction = 0.000000 -0.000000 0.001591 Ry/Bohr/e
siesta: 11 -117978.1817 -117977.9616 -117978.0337 0.0333 -4.9641
Dipole moment in unit cell = -0.0000 0.0000 -5.7692 D
Electric field for dipole correction = 0.000000 -0.000000 0.001595 Ry/Bohr/e
siesta: 12 -117978.1808 -117977.9655 -117978.0551 0.0320 -4.9621
Dipole moment in unit cell = -0.0000 0.0000 -5.9938 D
Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e
siesta: 13 -117978.1786 -117978.0113 -117978.1006 0.0626 -4.9257
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: 14 -117978.1805 -117978.0280 -117978.1116 0.0314 -4.9178
Dipole moment in unit cell = -0.0000 0.0000 -6.0882 D
Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e
siesta: 15 -117978.1823 -117978.0483 -117978.1280 0.0112 -4.9249
Dipole moment in unit cell = -0.0000 0.0000 -6.0113 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: 16 -117978.1769 -117978.0736 -117978.1516 0.0303 -4.9328
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: 17 -117978.1773 -117978.0920 -117978.1737 0.0143 -4.9295
Dipole moment in unit cell = -0.0000 0.0000 -6.1473 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 18 -117978.1760 -117978.1033 -117978.1813 0.0079 -4.9250
Dipole moment in unit cell = -0.0000 0.0000 -6.1402 D
Electric field for dipole correction = 0.000000 -0.000000 0.001697 Ry/Bohr/e
siesta: 19 -117978.1746 -117978.1288 -117978.2073 0.0078 -4.9286
Dipole moment in unit cell = -0.0000 0.0000 -6.1276 D
Electric field for dipole correction = 0.000000 -0.000000 0.001694 Ry/Bohr/e
siesta: 20 -117978.1743 -117978.1338 -117978.2130 0.0076 -4.9298
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: 21 -117978.1739 -117978.1355 -117978.2151 0.0073 -4.9306
Dipole moment in unit cell = -0.0000 0.0000 -6.0909 D
Electric field for dipole correction = 0.000000 -0.000000 0.001684 Ry/Bohr/e
siesta: 22 -117978.1736 -117978.1512 -117978.2311 0.0044 -4.9332
Dipole moment in unit cell = -0.0000 0.0000 -6.1020 D
Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e
siesta: 23 -117978.1738 -117978.1515 -117978.2316 0.0037 -4.9322
Dipole moment in unit cell = -0.0000 0.0000 -6.1073 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: 24 -117978.1738 -117978.1569 -117978.2366 0.0031 -4.9313
Dipole moment in unit cell = -0.0000 0.0000 -6.1104 D
Electric field for dipole correction = 0.000000 -0.000000 0.001689 Ry/Bohr/e
siesta: 25 -117978.1738 -117978.1592 -117978.2387 0.0014 -4.9304
Dipole moment in unit cell = -0.0000 0.0000 -6.1011 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 26 -117978.1738 -117978.1650 -117978.2445 0.0011 -4.9317
Dipole moment in unit cell = -0.0000 0.0000 -6.1036 D
Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e
siesta: 27 -117978.1738 -117978.1651 -117978.2448 0.0010 -4.9314
Dipole moment in unit cell = -0.0000 0.0000 -6.1013 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 28 -117978.1738 -117978.1694 -117978.2490 0.0006 -4.9317
Dipole moment in unit cell = -0.0000 0.0000 -6.1008 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 29 -117978.1738 -117978.1699 -117978.2495 0.0006 -4.9318
Dipole moment in unit cell = -0.0000 0.0000 -6.1003 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 30 -117978.1738 -117978.1720 -117978.2516 0.0004 -4.9319
Dipole moment in unit cell = -0.0000 0.0000 -6.1012 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: E_KS(eV) = -117978.1727
siesta: Atomic forces (eV/Ang):
1 -0.344602 0.155039 0.655214
2 -0.234169 -0.230751 0.095605
3 -0.043249 0.092725 0.175611
4 0.360993 -0.147968 0.207575
5 0.010764 0.075350 0.081355
6 -0.287048 -0.140654 0.126380
7 0.068330 -0.196502 0.159048
8 -0.003224 0.037741 0.069410
9 -1.074295 -1.152690 -0.945427
10 0.220847 -0.243225 0.099418
11 0.055114 0.291191 0.114511
12 -0.172746 -0.662747 1.087847
13 0.081523 -0.027852 0.292952
14 0.016531 0.028191 0.019620
15 0.130196 0.192114 0.298204
16 -0.031218 0.037953 0.141571
17 -0.266720 -0.077300 0.325467
18 -0.013021 -0.134770 0.367736
19 0.009724 -0.043210 0.032716
20 0.061061 0.069490 0.282452
21 0.009955 -0.085488 -0.001446
22 -0.115379 -0.022611 -0.242076
23 -0.025849 0.087918 0.011816
24 -0.019780 0.082850 0.040817
25 -0.033695 0.046385 0.315294
26 -0.004564 0.011224 0.149716
27 -0.077354 -0.035979 0.302147
28 -0.001141 0.022251 0.233442
29 0.109456 -0.051999 0.101634
30 0.002496 -0.055618 0.420635
31 0.000387 -0.010055 0.143684
32 0.055330 -0.006708 0.267180
33 -0.001579 -0.003963 0.140096
34 -0.127690 0.326242 0.626037
35 0.003347 0.006162 0.162583
36 -0.057553 -0.013566 0.188195
37 0.007386 -0.044478 0.048493
38 0.055904 -0.010037 0.043028
39 -0.048863 -0.100749 -0.263946
40 0.035574 -0.057208 0.044932
41 0.020013 -0.011669 -0.113448
42 -0.069613 -0.017414 0.063068
43 -0.007364 0.049370 0.025833
44 0.017416 -0.052510 0.025768
45 0.004072 0.004749 -0.032625
46 0.050144 0.029073 -0.114750
47 0.004185 0.053885 0.020155
48 -0.018792 -0.013969 -0.028023
49 0.023311 -0.014296 0.018216
50 0.004416 -0.023850 -0.023218
51 0.004831 -0.022294 -0.385295
52 0.034631 -0.022462 0.015877
53 -0.029187 0.021093 -0.063799
54 -0.036644 -0.038213 0.023738
55 -0.003568 0.031476 -0.021311
56 -0.017717 -0.012504 -0.009385
57 0.004084 0.055724 -0.044156
58 -0.002645 0.003347 -0.286782
59 -0.007337 0.055214 -0.043050
60 0.021976 0.025382 -0.278936
61 -0.020605 -0.013555 0.052789
62 -0.019392 -0.027177 0.014144
63 0.019551 -0.006296 0.043148
64 0.026390 -0.015201 -0.022475
65 0.009994 -0.018583 0.041992
66 -0.001156 -0.002290 0.017237
67 0.016008 -0.032615 -0.118122
68 -0.000230 0.034444 -0.102803
69 -0.029380 -0.029643 -0.107652
70 -0.008480 0.030127 -0.067745
71 0.016370 -0.026914 -0.072625
72 0.011252 0.028814 -0.065679
73 0.003291 0.007585 -0.040741
74 0.000279 0.012010 -0.025158
75 -0.000319 0.007044 -0.035319
76 0.001237 0.011435 -0.019928
77 0.001194 0.007522 -0.037514
78 0.003342 0.009299 -0.022365
79 -0.000544 0.003860 0.006029
80 -0.000552 -0.009281 0.006214
81 0.002538 0.002601 -0.000299
82 0.002202 -0.007556 0.005354
83 0.000221 0.003367 0.003709
84 -0.000089 -0.009539 0.011581
85 -0.000327 0.034375 0.090333
86 -0.000049 0.036418 0.084559
87 -0.001260 0.039901 0.096953
88 -0.002133 0.036783 0.088018
89 -0.000317 0.032193 0.099199
90 -0.000615 0.035078 0.091944
91 0.000245 -0.019225 -0.097537
92 -0.000275 -0.015430 -0.104779
93 -0.000307 -0.020810 -0.100509
94 0.000547 -0.016960 -0.103960
95 -0.000659 -0.020984 -0.104189
96 -0.000825 -0.010675 -0.101560
97 0.000066 0.022254 0.154035
98 0.000611 0.020854 0.156597
99 0.000037 0.022820 0.154838
100 0.000590 0.021508 0.157019
101 0.000467 0.021537 0.154370
102 0.000425 0.020879 0.156550
103 0.002370 -0.016706 0.015052
104 0.002307 -0.018911 0.015542
105 -0.001401 -0.016430 0.012927
106 -0.000970 -0.018197 0.013015
107 -0.000588 -0.014953 0.014542
108 -0.000192 -0.017339 0.016876
109 0.000062 -0.170262 -0.168650
110 0.000507 -0.169275 -0.170344
111 0.000040 -0.169325 -0.168993
112 -0.000045 -0.168671 -0.170127
113 -0.001211 -0.168420 -0.169845
114 -0.001414 -0.169135 -0.170533
115 -0.000638 0.069308 -0.202584
116 -0.001414 0.070860 -0.202850
117 -0.000457 0.069094 -0.201259
118 -0.000753 0.068859 -0.203545
119 0.000780 0.066604 -0.203135
120 0.000277 0.070248 -0.202197
121 -0.000164 0.066976 -0.342258
122 -0.000278 0.066339 -0.339541
123 0.000078 0.067998 -0.336720
124 0.000395 0.067294 -0.336237
125 -0.000036 0.066379 -0.350051
126 0.000105 0.064928 -0.350734
127 -0.000035 -0.030081 -0.205091
128 0.000009 -0.030593 -0.207411
129 0.000050 -0.030883 -0.209997
130 -0.000020 -0.031010 -0.209583
131 0.000000 -0.028957 -0.196798
132 -0.000055 -0.028995 -0.195805
133 1.965354 1.772562 -1.310913
----------------------------------------
Tot 0.299396 -0.403888 -1.234195
----------------------------------------
Max 1.965354
Res 0.221110 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.965354 constrained
Stress-tensor-Voigt (kbar): -22.51 -21.71 -14.35 -0.22 -0.81 -0.88
(Free)E + p*V (eV/cell) -117913.6515
Target enthalpy (eV/cell) -117978.2524
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 6.731 1.865 -0.034 1.683 1.799 1.667 -0.080 -0.118 -0.080
0.006 0.006 0.004 0.005 0.007
2 6.754 1.846 -0.027 1.648 1.916 1.635 -0.078 -0.140 -0.074
0.007 0.006 0.004 0.006 0.006
3 6.758 1.848 -0.029 1.644 1.914 1.644 -0.075 -0.140 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.754 1.863 -0.034 1.661 1.865 1.657 -0.079 -0.134 -0.075
0.006 0.007 0.005 0.006 0.006
5 6.740 1.847 -0.026 1.628 1.914 1.637 -0.075 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.755 1.849 -0.029 1.631 1.896 1.667 -0.076 -0.137 -0.077
0.007 0.006 0.004 0.006 0.006
7 6.761 1.846 -0.028 1.632 1.915 1.662 -0.076 -0.142 -0.077
0.007 0.006 0.004 0.006 0.006
8 6.745 1.847 -0.026 1.627 1.912 1.645 -0.075 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.765 1.843 -0.029 1.766 1.670 1.767 -0.099 -0.085 -0.096
0.006 0.006 0.005 0.005 0.007
10 6.754 1.846 -0.027 1.658 1.914 1.628 -0.079 -0.141 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.756 1.851 -0.029 1.662 1.900 1.632 -0.077 -0.138 -0.076
0.006 0.006 0.004 0.007 0.007
12 6.692 1.840 -0.022 1.729 1.640 1.723 -0.089 -0.070 -0.087
0.007 0.006 0.004 0.004 0.005
25 6.813 1.858 -0.043 1.759 1.769 1.750 -0.103 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
26 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
27 6.820 1.858 -0.044 1.772 1.758 1.757 -0.107 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.814 1.858 -0.043 1.752 1.778 1.751 -0.101 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.835 1.859 -0.047 1.781 1.763 1.766 -0.109 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.814 1.858 -0.043 1.758 1.758 1.764 -0.103 -0.109 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.814 1.859 -0.043 1.756 1.772 1.750 -0.102 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
32 6.825 1.858 -0.045 1.765 1.766 1.763 -0.105 -0.110 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.814 1.859 -0.043 1.758 1.772 1.748 -0.102 -0.113 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.839 1.862 -0.049 1.780 1.749 1.782 -0.109 -0.104 -0.110
0.008 0.008 0.006 0.008 0.007
35 6.812 1.859 -0.043 1.754 1.769 1.752 -0.102 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.815 1.858 -0.043 1.753 1.778 1.750 -0.102 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.825 1.854 -0.042 1.767 1.760 1.767 -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 1.854 -0.043 1.774 1.766 1.770 -0.108 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.758 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.828 1.854 -0.042 1.769 1.762 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.770 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 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
56 6.827 1.855 -0.043 1.766 1.764 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.825 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
58 6.832 1.855 -0.043 1.769 1.766 1.770 -0.107 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.766 1.765 1.767 -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 1.768 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 1.765 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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 1.765 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 1.736 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 11.155 0.333 0.243 1.960 1.976 1.966 1.978 1.955 0.010
0.008 0.010 0.008 0.010 0.233 0.235 0.230
14 11.120 0.298 0.262 1.952 1.974 1.960 1.974 1.946 0.011
0.010 0.011 0.010 0.011 0.232 0.236 0.234
15 11.166 0.365 0.230 1.966 1.976 1.969 1.980 1.963 0.008
0.008 0.009 0.006 0.008 0.233 0.234 0.210
16 11.135 0.307 0.259 1.951 1.975 1.964 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.231 0.236 0.236
17 11.165 0.318 0.267 1.971 1.970 1.967 1.979 1.967 0.007
0.009 0.008 0.006 0.007 0.237 0.236 0.215
18 11.175 0.371 0.226 1.960 1.982 1.969 1.976 1.967 0.008
0.006 0.009 0.008 0.009 0.206 0.233 0.246
19 11.132 0.307 0.258 1.951 1.975 1.963 1.973 1.952 0.011
0.009 0.011 0.009 0.011 0.235 0.236 0.232
20 11.167 0.328 0.255 1.966 1.976 1.969 1.973 1.967 0.007
0.007 0.009 0.008 0.008 0.231 0.235 0.227
21 11.126 0.303 0.258 1.948 1.975 1.962 1.974 1.955 0.010
0.009 0.011 0.009 0.011 0.233 0.236 0.232
22 11.176 0.302 0.303 1.976 1.976 1.961 1.971 1.976 0.005
0.007 0.007 0.008 0.006 0.210 0.227 0.242
23 11.126 0.306 0.258 1.952 1.974 1.962 1.974 1.948 0.011
0.009 0.011 0.010 0.011 0.233 0.235 0.232
24 11.138 0.308 0.256 1.958 1.974 1.965 1.976 1.949 0.010
0.009 0.010 0.008 0.010 0.232 0.237 0.236
37 11.165 0.330 0.240 1.974 1.979 1.972 1.979 1.971 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.232
38 11.160 0.323 0.244 1.971 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 11.135 0.277 0.267 1.974 1.979 1.971 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.227 0.229 0.233
40 11.165 0.331 0.240 1.972 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.227 0.230
41 11.160 0.313 0.250 1.974 1.980 1.972 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.230 0.229 0.232
42 11.163 0.329 0.241 1.972 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.230
43 11.161 0.325 0.243 1.973 1.978 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
44 11.161 0.320 0.246 1.974 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.232
45 11.158 0.316 0.249 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.235
46 11.148 0.288 0.263 1.974 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
47 11.162 0.325 0.243 1.973 1.979 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.235
48 11.154 0.292 0.264 1.973 1.979 1.970 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.230
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 0.232 0.228 0.233
62 11.167 0.320 0.244 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
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 0.245 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 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 0.232 0.228 0.232
66 11.159 0.314 0.247 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.226 0.232
67 11.170 0.335 0.235 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 11.172 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 0.231
69 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
70 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 0.231
71 11.170 0.338 0.233 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
72 11.171 0.338 0.233 1.976 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 0.320 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 0.321 0.244 1.975 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 0.200 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 2.159 0.958 0.020 0.222 0.252 0.209 0.066 0.058 0.051
0.074 0.054 0.072 0.046 0.077
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1260 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.47858018 0.42345979 0.37655629 1 1 O
0.48521806 0.91985235 0.37330623 1 2 O
0.98539518 0.16861012 0.37414314 1 3 O
0.98085865 0.67215618 0.37591633 1 4 O
0.65065164 0.17082269 0.37376799 1 5 O
0.65350471 0.67305831 0.37439635 1 6 O
0.81601417 0.42323459 0.37393326 1 7 O
0.81721794 0.92135411 0.37312908 1 8 O
0.16212065 0.43206877 0.38177243 1 9 O
0.14998182 0.91958173 0.37354424 1 10 O
0.31723914 0.16463452 0.37468849 1 11 O
0.30662101 0.64676574 0.38130370 1 12 O
0.64856387 0.33830073 0.36476353 2 13 Zn
0.65177161 0.83783095 0.36422903 2 14 Zn
0.97752879 0.33304005 0.36417444 2 15 Zn
0.98334302 0.83775616 0.36452231 2 16 Zn
0.32682805 0.32962425 0.36196371 2 17 Zn
0.31763466 0.83520849 0.36468831 2 18 Zn
0.48543223 0.08696424 0.36400285 2 19 Zn
0.49029435 0.58794507 0.36277241 2 20 Zn
0.15042132 0.08663208 0.36392935 2 21 Zn
0.14027374 0.60572462 0.35912992 2 22 Zn
0.81739745 0.08756895 0.36406184 2 23 Zn
0.81741162 0.58791534 0.36399026 2 24 Zn
0.64987307 0.32955421 0.32165574 1 25 O
0.65075651 0.82826487 0.32130677 1 26 O
0.98690553 0.33077102 0.32205970 1 27 O
0.98538409 0.82768256 0.32143232 1 28 O
0.31622726 0.33024229 0.32095644 1 29 O
0.31699881 0.82586882 0.32215345 1 30 O
0.48389071 0.08119411 0.32079981 1 31 O
0.48300850 0.58073800 0.32084624 1 32 O
0.15132653 0.08123327 0.32086536 1 33 O
0.15280543 0.57804818 0.31678302 1 34 O
0.81782686 0.08117111 0.32087184 1 35 O
0.81849834 0.58047081 0.32091789 1 36 O
0.81770998 0.41266920 0.30901987 2 37 Zn
0.81753197 0.91267927 0.30908614 2 38 Zn
0.15060734 0.40981131 0.30775469 2 39 Zn
0.15096960 0.91321721 0.30905778 2 40 Zn
0.48475278 0.41274893 0.30861096 2 41 Zn
0.48458213 0.91279636 0.30910479 2 42 Zn
0.65103437 0.16281913 0.30760426 2 43 Zn
0.65190932 0.66345497 0.30744675 2 44 Zn
0.31760875 0.16207226 0.30739940 2 45 Zn
0.32077873 0.66429657 0.30661666 2 46 Zn
0.98446836 0.16291022 0.30774018 2 47 Zn
0.98049237 0.66453750 0.30681488 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
0.25934430 0.52102198 0.40181323 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 -9.4756 D
Electric field for dipole correction = 0.000000 -0.000000 0.002619 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.2646 -117978.2068 -117978.2865 0.4492 -4.8735
Dipole moment in unit cell = 0.0000 -0.0000 22.5276 D
Electric field for dipole correction = -0.000000 0.000000 -0.006227 Ry/Bohr/e
siesta: 2 -118066.8981 -117973.0948 -117973.1615 2.7449 -1.6459
Dipole moment in unit cell = -0.0000 0.0000 -8.7439 D
Electric field for dipole correction = 0.000000 -0.000000 0.002417 Ry/Bohr/e
siesta: 3 -117978.9973 -117978.2160 -117978.3456 0.4177 -4.9405
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: 4 -117978.6732 -117978.2086 -117978.2761 0.3319 -5.0012
Dipole moment in unit cell = -0.0000 0.0000 -7.0775 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 5 -117978.6605 -117978.2107 -117978.2845 0.3257 -4.9985
Dipole moment in unit cell = -0.0000 0.0000 -6.4734 D
Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e
siesta: 6 -117978.5412 -117978.2237 -117978.2976 0.2241 -4.9590
Dipole moment in unit cell = -0.0000 0.0000 -6.4307 D
Electric field for dipole correction = 0.000000 -0.000000 0.001777 Ry/Bohr/e
siesta: 7 -117978.5217 -117978.2282 -117978.3059 0.1989 -4.9428
Dipole moment in unit cell = -0.0000 0.0000 -6.1246 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 8 -117978.4852 -117978.2398 -117978.3159 0.0652 -4.8684
Dipole moment in unit cell = -0.0000 0.0000 -6.2464 D
Electric field for dipole correction = 0.000000 -0.000000 0.001727 Ry/Bohr/e
siesta: 9 -117978.4857 -117978.2438 -117978.3180 0.0816 -4.8842
Dipole moment in unit cell = -0.0000 0.0000 -5.9208 D
Electric field for dipole correction = 0.000000 -0.000000 0.001637 Ry/Bohr/e
siesta: 10 -117978.4764 -117978.2831 -117978.3556 0.0667 -4.9263
Dipole moment in unit cell = -0.0000 0.0000 -5.7795 D
Electric field for dipole correction = 0.000000 -0.000000 0.001597 Ry/Bohr/e
siesta: 11 -117978.4800 -117978.3370 -117978.4140 0.0494 -4.9491
Dipole moment in unit cell = -0.0000 0.0000 -5.7959 D
Electric field for dipole correction = 0.000000 -0.000000 0.001602 Ry/Bohr/e
siesta: 12 -117978.4784 -117978.3405 -117978.4188 0.0268 -4.9310
Dipole moment in unit cell = -0.0000 0.0000 -5.8549 D
Electric field for dipole correction = 0.000000 -0.000000 0.001618 Ry/Bohr/e
siesta: 13 -117978.4814 -117978.3862 -117978.4622 0.0143 -4.9226
Dipole moment in unit cell = -0.0000 0.0000 -5.9537 D
Electric field for dipole correction = 0.000000 -0.000000 0.001646 Ry/Bohr/e
siesta: 14 -117978.4801 -117978.4009 -117978.4746 0.0213 -4.9235
Dipole moment in unit cell = -0.0000 0.0000 -6.0228 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 15 -117978.4758 -117978.4203 -117978.4937 0.0118 -4.9093
Dipole moment in unit cell = -0.0000 0.0000 -6.0627 D
Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e
siesta: 16 -117978.4748 -117978.4278 -117978.5009 0.0132 -4.9053
Dipole moment in unit cell = -0.0000 0.0000 -6.0768 D
Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e
siesta: 17 -117978.4743 -117978.4323 -117978.5054 0.0177 -4.9067
Dipole moment in unit cell = -0.0000 0.0000 -6.0588 D
Electric field for dipole correction = 0.000000 -0.000000 0.001675 Ry/Bohr/e
siesta: 18 -117978.4729 -117978.4451 -117978.5183 0.0054 -4.9021
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: 19 -117978.4728 -117978.4460 -117978.5198 0.0046 -4.9021
Dipole moment in unit cell = -0.0000 0.0000 -6.0126 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: 20 -117978.4723 -117978.4534 -117978.5272 0.0051 -4.9092
Dipole moment in unit cell = -0.0000 0.0000 -5.9921 D
Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e
siesta: 21 -117978.4721 -117978.4554 -117978.5295 0.0041 -4.9110
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: 22 -117978.4721 -117978.4559 -117978.5304 0.0048 -4.9109
Dipole moment in unit cell = -0.0000 0.0000 -5.9878 D
Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e
siesta: 23 -117978.4721 -117978.4622 -117978.5366 0.0017 -4.9097
Dipole moment in unit cell = -0.0000 0.0000 -5.9913 D
Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e
siesta: 24 -117978.4722 -117978.4623 -117978.5367 0.0014 -4.9096
Dipole moment in unit cell = -0.0000 0.0000 -5.9938 D
Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e
siesta: 25 -117978.4720 -117978.4623 -117978.5366 0.0016 -4.9094
Dipole moment in unit cell = -0.0000 0.0000 -5.9849 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: 26 -117978.4721 -117978.4636 -117978.5380 0.0011 -4.9100
Dipole moment in unit cell = -0.0000 0.0000 -5.9873 D
Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e
siesta: 27 -117978.4721 -117978.4653 -117978.5396 0.0009 -4.9095
Dipole moment in unit cell = -0.0000 0.0000 -5.9880 D
Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e
siesta: 28 -117978.4722 -117978.4659 -117978.5401 0.0008 -4.9096
Dipole moment in unit cell = -0.0000 0.0000 -5.9903 D
Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e
siesta: 29 -117978.4721 -117978.4670 -117978.5413 0.0006 -4.9094
Dipole moment in unit cell = -0.0000 0.0000 -5.9903 D
Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e
siesta: 30 -117978.4721 -117978.4672 -117978.5415 0.0005 -4.9093
Dipole moment in unit cell = -0.0000 0.0000 -5.9863 D
Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e
siesta: 31 -117978.4720 -117978.4690 -117978.5432 0.0004 -4.9098
Dipole moment in unit cell = -0.0000 0.0000 -5.9857 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: E_KS(eV) = -117978.4696
siesta: Atomic forces (eV/Ang):
1 -0.714697 0.404453 0.651623
2 -0.372883 -0.348903 0.084683
3 -0.064492 0.163417 0.084249
4 0.377233 -0.200141 0.128019
5 0.013902 0.067727 0.051566
6 -0.536350 -0.329358 -0.000612
7 0.155759 -0.365627 0.065120
8 0.018755 0.033516 0.085139
9 -0.944103 -1.049472 -0.745525
10 0.377805 -0.350079 0.073895
11 0.068793 0.638176 -0.067589
12 0.526271 0.411924 0.586099
13 0.356650 -0.115868 0.364032
14 -0.011735 -0.005897 0.048927
15 -0.093414 0.208326 0.361171
16 -0.047660 0.050403 0.167599
17 -0.249502 -0.718397 0.338880
18 0.015916 0.564135 0.421922
19 -0.102526 -0.028837 0.063542
20 0.559211 0.113151 0.184950
21 0.085857 -0.088346 0.052724
22 -0.845809 -0.191896 -1.577888
23 0.007700 0.155746 0.044565
24 -0.057783 0.184088 0.060991
25 -0.030345 0.069645 0.256916
26 0.005029 0.053020 0.108543
27 -0.108821 -0.080573 0.217589
28 -0.054386 0.096361 0.184848
29 0.146773 -0.090352 0.203501
30 0.038551 -0.015853 0.372997
31 0.029641 -0.019599 0.108561
32 0.093817 0.053106 0.381048
33 -0.014483 0.000981 0.106864
34 -0.211267 0.613974 1.659325
35 -0.002226 -0.002569 0.116263
36 -0.109328 0.042374 0.169772
37 -0.009840 -0.115365 0.140274
38 0.101923 0.004206 0.108351
39 -0.046601 -0.036468 -0.099569
40 0.036056 -0.122411 0.134731
41 0.024577 -0.079390 -0.025198
42 -0.125396 -0.029881 0.146167
43 -0.011078 0.032310 0.107050
44 -0.021571 -0.167497 0.139528
45 0.023778 0.042198 0.093538
46 -0.062553 -0.070182 0.079129
47 -0.022044 0.045649 0.097881
48 0.110668 -0.132754 0.308985
49 0.020768 -0.018468 0.029060
50 0.004776 -0.027956 -0.010985
51 -0.000986 -0.073696 -0.618074
52 0.043736 -0.024271 0.031546
53 -0.021738 0.026671 -0.115777
54 -0.046021 -0.045118 0.050678
55 -0.004428 0.038800 -0.011871
56 -0.020304 -0.014879 -0.009511
57 0.006180 0.063211 -0.032394
58 -0.040297 0.033183 -0.491068
59 -0.008271 0.056954 -0.068460
60 0.065076 0.063361 -0.481911
61 -0.022273 -0.016426 0.037657
62 -0.017553 -0.029656 -0.019409
63 0.023024 -0.006387 0.024744
64 0.023117 -0.012258 -0.056189
65 0.008146 -0.019465 0.020269
66 0.000617 -0.007152 0.052248
67 0.006662 -0.029987 -0.143550
68 -0.001156 0.031610 -0.135165
69 -0.023705 -0.026301 -0.139252
70 -0.011003 0.031564 -0.092699
71 0.020274 -0.031573 -0.098195
72 0.014598 0.035104 -0.087910
73 0.003386 0.007527 -0.031394
74 -0.001177 0.010742 -0.015055
75 -0.000429 0.006552 -0.024675
76 0.002769 0.009635 -0.010464
77 0.001361 0.007275 -0.027028
78 0.003327 0.009631 -0.011672
79 0.002143 0.003841 0.014554
80 -0.000774 -0.007806 0.013366
81 0.000328 0.002803 0.006330
82 0.002927 -0.006632 0.013275
83 -0.000106 0.004213 0.014347
84 -0.000656 -0.009964 0.021711
85 -0.000493 0.035076 0.084900
86 0.000071 0.037366 0.079379
87 -0.001702 0.040315 0.091202
88 -0.002058 0.038012 0.083669
89 0.000209 0.032126 0.093847
90 -0.000852 0.035518 0.085858
91 -0.000383 -0.019960 -0.101336
92 -0.000129 -0.016082 -0.109583
93 0.000590 -0.021452 -0.105857
94 0.001158 -0.016955 -0.108350
95 -0.001014 -0.020963 -0.109772
96 -0.001570 -0.011171 -0.106536
97 0.000068 0.022306 0.155987
98 0.000638 0.020607 0.158475
99 0.000151 0.022796 0.156384
100 0.000549 0.021259 0.158945
101 0.000320 0.021658 0.156225
102 0.000418 0.020823 0.158524
103 0.002252 -0.016876 0.016680
104 0.002175 -0.019336 0.017079
105 -0.001398 -0.016629 0.014631
106 -0.000864 -0.018439 0.014571
107 -0.000466 -0.015114 0.016432
108 -0.000159 -0.017584 0.018147
109 0.000122 -0.170075 -0.169358
110 0.000543 -0.169025 -0.171060
111 -0.000107 -0.169152 -0.169637
112 -0.000047 -0.168320 -0.170926
113 -0.001082 -0.168163 -0.170431
114 -0.001416 -0.168906 -0.171346
115 -0.000728 0.068900 -0.202990
116 -0.001365 0.070926 -0.203270
117 -0.000378 0.068763 -0.201849
118 -0.000699 0.068850 -0.204057
119 0.000818 0.066284 -0.203694
120 0.000202 0.070277 -0.202577
121 -0.000178 0.067038 -0.342068
122 -0.000283 0.066296 -0.339309
123 0.000044 0.068063 -0.336562
124 0.000393 0.067262 -0.336045
125 0.000025 0.066496 -0.349887
126 0.000108 0.064862 -0.350527
127 -0.000036 -0.030063 -0.205242
128 0.000001 -0.030591 -0.207565
129 0.000036 -0.030858 -0.210148
130 -0.000014 -0.031004 -0.209735
131 0.000012 -0.028926 -0.196949
132 -0.000059 -0.028995 -0.195954
133 1.878653 0.337480 -0.457365
----------------------------------------
Tot 0.208177 -0.577429 -0.816799
----------------------------------------
Max 1.878653
Res 0.237707 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.878653 constrained
Stress-tensor-Voigt (kbar): -21.87 -21.65 -14.25 -0.43 -0.25 -0.94
(Free)E + p*V (eV/cell) -117914.8268
Target enthalpy (eV/cell) -117978.5439
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 6.729 1.865 -0.034 1.688 1.795 1.661 -0.080 -0.115 -0.078
0.006 0.006 0.004 0.005 0.007
2 6.751 1.847 -0.027 1.647 1.915 1.633 -0.078 -0.140 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.753 1.849 -0.029 1.644 1.911 1.640 -0.075 -0.140 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.754 1.864 -0.034 1.662 1.867 1.652 -0.080 -0.134 -0.074
0.006 0.007 0.005 0.006 0.006
5 6.739 1.848 -0.026 1.632 1.910 1.635 -0.075 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.750 1.850 -0.028 1.630 1.893 1.666 -0.076 -0.137 -0.077
0.007 0.006 0.004 0.006 0.006
7 6.756 1.847 -0.028 1.630 1.910 1.661 -0.075 -0.141 -0.078
0.007 0.006 0.004 0.006 0.006
8 6.745 1.847 -0.026 1.628 1.908 1.647 -0.075 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.754 1.836 -0.026 1.760 1.661 1.764 -0.097 -0.079 -0.096
0.006 0.006 0.004 0.006 0.008
10 6.751 1.846 -0.027 1.655 1.914 1.627 -0.079 -0.141 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.744 1.854 -0.029 1.664 1.891 1.623 -0.077 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
12 6.759 1.842 -0.033 1.788 1.669 1.743 -0.109 -0.077 -0.094
0.008 0.008 0.005 0.004 0.006
25 6.810 1.858 -0.042 1.759 1.764 1.750 -0.103 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.812 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
27 6.818 1.858 -0.044 1.774 1.753 1.758 -0.107 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.812 1.858 -0.043 1.752 1.775 1.750 -0.101 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.834 1.859 -0.046 1.783 1.758 1.766 -0.109 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.809 1.858 -0.042 1.758 1.748 1.766 -0.102 -0.106 -0.105
0.007 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.757 1.769 1.750 -0.102 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
32 6.822 1.858 -0.044 1.766 1.758 1.767 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.814 1.859 -0.043 1.758 1.770 1.749 -0.102 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.817 1.861 -0.044 1.767 1.740 1.771 -0.103 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
35 6.811 1.859 -0.043 1.755 1.766 1.752 -0.102 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.814 1.858 -0.043 1.751 1.775 1.753 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.825 1.854 -0.042 1.768 1.759 1.767 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
50 6.823 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
51 6.839 1.854 -0.044 1.776 1.767 1.771 -0.109 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.758 1.765 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.770 1.762 1.770 -0.106 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.824 1.854 -0.042 1.770 1.757 1.765 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.828 1.855 -0.043 1.767 1.763 1.768 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.826 1.855 -0.043 1.766 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.836 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 6.829 1.855 -0.043 1.767 1.765 1.767 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.839 1.855 -0.044 1.771 1.769 1.774 -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 1.767 -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
0.006 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 1.771 1.764 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 1.766 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 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 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 1.765 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 1.766 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 1.786 -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 1.787 -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 1.735 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 11.155 0.335 0.241 1.961 1.976 1.966 1.978 1.956 0.009
0.008 0.010 0.008 0.009 0.233 0.235 0.228
14 11.123 0.299 0.262 1.953 1.974 1.960 1.974 1.946 0.011
0.009 0.011 0.010 0.011 0.232 0.237 0.234
15 11.167 0.368 0.227 1.967 1.976 1.969 1.980 1.963 0.008
0.008 0.009 0.007 0.008 0.233 0.233 0.209
16 11.138 0.308 0.259 1.952 1.975 1.965 1.974 1.952 0.010
0.008 0.010 0.009 0.010 0.231 0.237 0.237
17 11.174 0.332 0.260 1.973 1.971 1.968 1.979 1.969 0.007
0.008 0.008 0.006 0.006 0.237 0.235 0.214
18 11.183 0.380 0.223 1.961 1.982 1.970 1.977 1.970 0.007
0.006 0.009 0.008 0.008 0.198 0.233 0.250
19 11.135 0.309 0.256 1.950 1.975 1.963 1.973 1.953 0.011
0.009 0.011 0.009 0.011 0.235 0.236 0.233
20 11.174 0.337 0.253 1.969 1.977 1.970 1.974 1.970 0.006
0.007 0.008 0.008 0.007 0.231 0.236 0.220
21 11.128 0.305 0.256 1.948 1.975 1.962 1.973 1.956 0.010
0.009 0.011 0.009 0.011 0.234 0.236 0.232
22 11.192 0.319 0.301 1.975 1.976 1.965 1.972 1.975 0.005
0.006 0.008 0.008 0.006 0.207 0.232 0.236
23 11.127 0.307 0.258 1.952 1.973 1.962 1.974 1.950 0.011
0.009 0.011 0.010 0.011 0.233 0.235 0.232
24 11.141 0.311 0.254 1.961 1.973 1.965 1.976 1.950 0.010
0.009 0.010 0.008 0.010 0.232 0.237 0.236
37 11.168 0.334 0.238 1.975 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.232
38 11.165 0.329 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 0.232
39 11.135 0.275 0.268 1.974 1.979 1.970 1.979 1.971 0.006
0.005 0.006 0.005 0.006 0.230 0.230 0.232
40 11.168 0.337 0.237 1.972 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 11.161 0.314 0.249 1.974 1.980 1.972 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.230 0.229 0.233
42 11.167 0.335 0.237 1.972 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.230
43 11.165 0.330 0.240 1.974 1.979 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
44 11.165 0.324 0.244 1.974 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.232
45 11.160 0.318 0.247 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.235
46 11.151 0.288 0.264 1.973 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.232 0.232 0.232
47 11.166 0.330 0.240 1.973 1.979 1.971 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.235
48 11.155 0.294 0.263 1.973 1.979 1.970 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.232
61 11.166 0.322 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 11.167 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
63 11.165 0.321 0.243 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
64 11.166 0.318 0.245 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
65 11.166 0.322 0.243 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 11.155 0.311 0.247 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.224 0.231
67 11.169 0.334 0.236 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 11.173 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 0.231
69 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
70 11.171 0.337 0.234 1.976 1.979 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
71 11.171 0.337 0.233 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 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 0.320 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 0.321 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 0.006 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 0.005 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 1.974 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 0.201 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 2.069 0.799 0.026 0.220 0.232 0.222 0.073 0.065 0.063
0.090 0.058 0.078 0.052 0.092
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1262 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
0.47817931 0.42357717 0.37743766 1 1 O
0.48513398 0.91948134 0.37358288 1 2 O
0.98549704 0.16827242 0.37453621 1 3 O
0.98079316 0.67252385 0.37655303 1 4 O
0.65057132 0.17110097 0.37401768 1 5 O
0.65389394 0.67365677 0.37482316 1 6 O
0.81549172 0.42370282 0.37434709 1 7 O
0.81711194 0.92154700 0.37334682 1 8 O
0.16074171 0.43109373 0.38241093 1 9 O
0.14995709 0.91908998 0.37384554 1 10 O
0.31729606 0.16321471 0.37520958 1 11 O
0.30403975 0.64212883 0.38285409 1 12 O
0.64722185 0.33869107 0.36502285 2 13 Zn
0.65197258 0.83805100 0.36427865 2 14 Zn
0.97886334 0.33331503 0.36443071 2 15 Zn
0.98312310 0.83781004 0.36468284 2 16 Zn
0.32647621 0.33086446 0.36199987 2 17 Zn
0.31755963 0.83237891 0.36502478 2 18 Zn
0.48594386 0.08671877 0.36404790 2 19 Zn
0.48891677 0.58794830 0.36291079 2 20 Zn
0.15013858 0.08635051 0.36393466 2 21 Zn
0.14123499 0.60726287 0.36011889 2 22 Zn
0.81720119 0.08753256 0.36409706 2 23 Zn
0.81765685 0.58776709 0.36405587 2 24 Zn
0.64960654 0.32968103 0.32195142 1 25 O
0.65066036 0.82807812 0.32145139 1 26 O
0.98706600 0.33098790 0.32239559 1 27 O
0.98571855 0.82728886 0.32164046 1 28 O
0.31627950 0.33036722 0.32092295 1 29 O
0.31677101 0.82515895 0.32255833 1 30 O
0.48371762 0.08119134 0.32092551 1 31 O
0.48280685 0.58047468 0.32095875 1 32 O
0.15138262 0.08122097 0.32098710 1 33 O
0.15316331 0.57740640 0.31545003 1 34 O
0.81789520 0.08123647 0.32101888 1 35 O
0.81865330 0.58020334 0.32106740 1 36 O
0.81778384 0.41276359 0.30896623 2 37 Zn
0.81748324 0.91259656 0.30905657 2 38 Zn
0.15036755 0.40874027 0.30737947 2 39 Zn
0.15097383 0.91331864 0.30901141 2 40 Zn
0.48484668 0.41286440 0.30841476 2 41 Zn
0.48464028 0.91276196 0.30908022 2 42 Zn
0.65102845 0.16296041 0.30756265 2 43 Zn
0.65224466 0.66382685 0.30736330 2 44 Zn
0.31753193 0.16189630 0.30727166 2 45 Zn
0.32190211 0.66494427 0.30626034 2 46 Zn
0.98457316 0.16306595 0.30769180 2 47 Zn
0.97919269 0.66512937 0.30643073 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
0.26561899 0.52592036 0.39974245 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 -8.9786 D
Electric field for dipole correction = 0.000000 -0.000000 0.002482 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117978.5491 -117977.7083 -117977.7827 0.3290 -4.9013
Dipole moment in unit cell = 0.0000 -0.0000 17.2163 D
Electric field for dipole correction = -0.000000 0.000000 -0.004759 Ry/Bohr/e
siesta: 2 -118035.0930 -117973.7287 -117973.7999 1.6438 -2.2475
Dipole moment in unit cell = -0.0000 0.0000 -8.1004 D
Electric field for dipole correction = 0.000000 -0.000000 0.002239 Ry/Bohr/e
siesta: 3 -117978.2701 -117977.7218 -117977.8516 0.3008 -4.9881
Dipole moment in unit cell = -0.0000 0.0000 -7.1533 D
Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e
siesta: 4 -117978.1312 -117977.7225 -117977.7934 0.2645 -5.0252
Dipole moment in unit cell = -0.0000 0.0000 -7.1114 D
Electric field for dipole correction = 0.000000 -0.000000 0.001966 Ry/Bohr/e
siesta: 5 -117978.1188 -117977.7244 -117977.7990 0.2597 -5.0237
Dipole moment in unit cell = -0.0000 0.0000 -6.6359 D
Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e
siesta: 6 -117978.0256 -117977.7372 -117977.8120 0.2034 -4.9958
Dipole moment in unit cell = -0.0000 0.0000 -6.5571 D
Electric field for dipole correction = 0.000000 -0.000000 0.001812 Ry/Bohr/e
siesta: 7 -117977.9949 -117977.7424 -117977.8212 0.1763 -4.9695
Dipole moment in unit cell = -0.0000 0.0000 -6.0487 D
Electric field for dipole correction = 0.000000 -0.000000 0.001672 Ry/Bohr/e
siesta: 8 -117977.9507 -117977.7382 -117977.8157 0.0950 -4.8550
Dipole moment in unit cell = -0.0000 0.0000 -6.1652 D
Electric field for dipole correction = 0.000000 -0.000000 0.001704 Ry/Bohr/e
siesta: 9 -117977.9479 -117977.7443 -117977.8185 0.0946 -4.8528
Dipole moment in unit cell = -0.0000 0.0000 -5.8404 D
Electric field for dipole correction = 0.000000 -0.000000 0.001614 Ry/Bohr/e
siesta: 10 -117977.9601 -117977.7518 -117977.8248 0.0684 -4.8448
Dipole moment in unit cell = -0.0000 0.0000 -5.7332 D
Electric field for dipole correction = 0.000000 -0.000000 0.001585 Ry/Bohr/e
siesta: 11 -117977.9473 -117977.7939 -117977.8663 0.0492 -4.9131
Dipole moment in unit cell = -0.0000 0.0000 -5.6198 D
Electric field for dipole correction = 0.000000 -0.000000 0.001553 Ry/Bohr/e
siesta: 12 -117977.9505 -117977.8082 -117977.8829 0.0335 -4.9250
Dipole moment in unit cell = -0.0000 0.0000 -5.7363 D
Electric field for dipole correction = 0.000000 -0.000000 0.001586 Ry/Bohr/e
siesta: 13 -117977.9448 -117977.8324 -117977.9092 0.0208 -4.9383
Dipole moment in unit cell = -0.0000 0.0000 -5.9024 D
Electric field for dipole correction = 0.000000 -0.000000 0.001631 Ry/Bohr/e
siesta: 14 -117977.9406 -117977.8472 -117977.9245 0.0138 -4.9322
Dipole moment in unit cell = -0.0000 0.0000 -6.0077 D
Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e
siesta: 15 -117977.9388 -117977.8528 -117977.9286 0.0112 -4.9099
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: 16 -117977.9376 -117977.8632 -117977.9371 0.0089 -4.9002
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: 17 -117977.9374 -117977.8673 -117977.9409 0.0081 -4.8984
Dipole moment in unit cell = -0.0000 0.0000 -6.1141 D
Electric field for dipole correction = 0.000000 -0.000000 0.001690 Ry/Bohr/e
siesta: 18 -117977.9364 -117977.8757 -117977.9490 0.0051 -4.8988
Dipole moment in unit cell = -0.0000 0.0000 -6.0776 D
Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e
siesta: 19 -117977.9363 -117977.8789 -117977.9526 0.0048 -4.8992
Dipole moment in unit cell = -0.0000 0.0000 -6.0610 D
Electric field for dipole correction = 0.000000 -0.000000 0.001675 Ry/Bohr/e
siesta: 20 -117977.9358 -117977.8816 -117977.9554 0.0040 -4.9028
Dipole moment in unit cell = -0.0000 0.0000 -6.0650 D
Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e
siesta: 21 -117977.9358 -117977.8838 -117977.9579 0.0056 -4.9034
Dipole moment in unit cell = -0.0000 0.0000 -6.0428 D
Electric field for dipole correction = 0.000000 -0.000000 0.001670 Ry/Bohr/e
siesta: 22 -117977.9353 -117977.8989 -117977.9730 0.0025 -4.9046
Dipole moment in unit cell = -0.0000 0.0000 -6.0463 D
Electric field for dipole correction = 0.000000 -0.000000 0.001671 Ry/Bohr/e
siesta: 23 -117977.9355 -117977.8993 -117977.9737 0.0025 -4.9050
Dipole moment in unit cell = -0.0000 0.0000 -6.0274 D
Electric field for dipole correction = 0.000000 -0.000000 0.001666 Ry/Bohr/e
siesta: 24 -117977.9354 -117977.9020 -117977.9762 0.0023 -4.9084
Dipole moment in unit cell = -0.0000 0.0000 -6.0256 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 25 -117977.9354 -117977.9025 -117977.9770 0.0023 -4.9086
Dipole moment in unit cell = -0.0000 0.0000 -6.0176 D
Electric field for dipole correction = 0.000000 -0.000000 0.001663 Ry/Bohr/e
siesta: 26 -117977.9354 -117977.9104 -117977.9849 0.0019 -4.9092
Dipole moment in unit cell = -0.0000 0.0000 -6.0058 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 27 -117977.9354 -117977.9166 -117977.9911 0.0015 -4.9100
Dipole moment in unit cell = -0.0000 0.0000 -6.0142 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: 28 -117977.9355 -117977.9235 -117977.9982 0.0017 -4.9070
Dipole moment in unit cell = -0.0000 0.0000 -6.0101 D
Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e
siesta: 29 -117977.9354 -117977.9247 -117977.9991 0.0016 -4.9074
Dipole moment in unit cell = -0.0000 0.0000 -6.0050 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 30 -117977.9355 -117977.9318 -117978.0063 0.0009 -4.9071
Dipole moment in unit cell = -0.0000 0.0000 -6.0067 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 31 -117977.9355 -117977.9322 -117978.0067 0.0008 -4.9071
Dipole moment in unit cell = -0.0000 0.0000 -6.0105 D
Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e
siesta: 32 -117977.9354 -117977.9337 -117978.0082 0.0005 -4.9074
Dipole moment in unit cell = -0.0000 0.0000 -6.0113 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: E_KS(eV) = -117977.9335
siesta: Atomic forces (eV/Ang):
1 -1.087163 0.681299 0.762720
2 -0.498307 -0.464924 0.055839
3 -0.086725 0.232668 0.000309
4 0.398744 -0.246435 -0.019814
5 0.011839 0.060638 0.008945
6 -0.788251 -0.519849 -0.086805
7 0.228099 -0.520218 -0.042703
8 0.037121 0.027804 0.089232
9 -0.510071 -0.621688 -0.483233
10 0.525345 -0.452725 0.026433
11 0.077371 0.921275 -0.177767
12 2.101759 4.987584 -1.879172
13 0.541608 -0.189620 0.376117
14 -0.043342 -0.033195 0.083876
15 -0.216991 0.227831 0.497897
16 -0.070848 0.051525 0.221723
17 -0.240180 -1.184070 0.356095
18 0.051816 0.755792 0.394557
19 -0.206619 -0.026159 0.097015
20 1.039565 0.163521 0.025649
21 0.158862 -0.088980 0.112042
22 -1.765684 -0.354803 -2.790768
23 0.049216 0.217538 0.076613
24 -0.082565 0.286746 0.093470
25 -0.028175 0.086894 0.177240
26 0.013894 0.092033 0.059471
27 -0.141239 -0.129105 0.126667
28 -0.101769 0.160822 0.127566
29 0.181966 -0.128572 0.292124
30 0.081651 0.015573 0.325329
31 0.055426 -0.030858 0.074803
32 0.122779 0.111867 0.490123
33 -0.024724 0.005093 0.072975
34 -0.254931 0.829490 2.182373
35 -0.005670 -0.012063 0.066385
36 -0.155565 0.103048 0.142649
37 -0.026156 -0.194098 0.235333
38 0.148194 0.013493 0.175636
39 -0.046807 -0.060978 0.237650
40 0.041070 -0.188870 0.217459
41 0.031391 -0.141172 0.052518
42 -0.176332 -0.037132 0.226802
43 -0.013664 0.029922 0.180039
44 -0.050180 -0.255591 0.251437
45 0.044992 0.090948 0.224316
46 -0.123397 -0.135733 0.237424
47 -0.045649 0.044345 0.171150
48 0.143969 -0.207888 0.588861
49 0.018189 -0.021713 0.036142
50 0.004975 -0.032322 -0.000065
51 -0.006285 -0.129793 -0.878236
52 0.052392 -0.025996 0.046291
53 -0.014310 0.033645 -0.175615
54 -0.054948 -0.052149 0.075781
55 -0.005454 0.044915 -0.005322
56 -0.023424 -0.017197 -0.010624
57 0.008368 0.069216 -0.022808
58 -0.079407 0.065984 -0.713679
59 -0.009068 0.057766 -0.097653
60 0.110300 0.104671 -0.701353
61 -0.023894 -0.018492 0.023079
62 -0.014229 -0.033041 -0.051096
63 0.026448 -0.005858 0.006752
64 0.018915 -0.009384 -0.088732
65 0.006181 -0.019437 -0.001690
66 0.001976 -0.013486 0.093476
67 -0.003865 -0.027279 -0.167888
68 -0.001873 0.030022 -0.168743
69 -0.018519 -0.022266 -0.169720
70 -0.013488 0.033607 -0.119361
71 0.025350 -0.036304 -0.122397
72 0.017748 0.041368 -0.109582
73 0.003428 0.007220 -0.022266
74 -0.002745 0.009589 -0.005292
75 -0.000507 0.005861 -0.014178
76 0.004217 0.007818 -0.000582
77 0.001585 0.006829 -0.016468
78 0.003564 0.010171 -0.000701
79 0.005095 0.003898 0.022831
80 -0.001094 -0.006241 0.020623
81 -0.001939 0.002868 0.012186
82 0.003813 -0.005467 0.021087
83 -0.000789 0.004867 0.024659
84 -0.001336 -0.010341 0.031939
85 -0.000755 0.035979 0.079397
86 0.000011 0.038169 0.074098
87 -0.002106 0.040716 0.085334
88 -0.002140 0.039148 0.078890
89 0.000785 0.032101 0.088425
90 -0.000731 0.035816 0.079471
91 -0.001217 -0.020837 -0.105245
92 -0.000114 -0.016700 -0.114801
93 0.001635 -0.022016 -0.111181
94 0.001882 -0.016832 -0.113054
95 -0.001295 -0.021126 -0.115717
96 -0.002288 -0.011528 -0.111826
97 0.000092 0.022330 0.158209
98 0.000703 0.020412 0.160723
99 0.000261 0.022664 0.158116
100 0.000552 0.021091 0.161122
101 0.000170 0.021741 0.158349
102 0.000348 0.020848 0.160765
103 0.002108 -0.016938 0.018401
104 0.002024 -0.019698 0.018858
105 -0.001398 -0.016726 0.016517
106 -0.000769 -0.018645 0.016371
107 -0.000338 -0.015138 0.018491
108 -0.000105 -0.017796 0.019679
109 0.000173 -0.169831 -0.170123
110 0.000650 -0.168830 -0.171915
111 -0.000299 -0.168926 -0.170350
112 -0.000113 -0.168029 -0.171831
113 -0.000923 -0.167859 -0.171070
114 -0.001438 -0.168777 -0.172181
115 -0.000867 0.068470 -0.203476
116 -0.001326 0.070980 -0.203801
117 -0.000246 0.068434 -0.202553
118 -0.000624 0.068791 -0.204686
119 0.000838 0.065934 -0.204381
120 0.000097 0.070333 -0.203119
121 -0.000203 0.067041 -0.342094
122 -0.000328 0.066209 -0.339293
123 0.000006 0.068101 -0.336644
124 0.000406 0.067185 -0.336046
125 0.000075 0.066571 -0.349950
126 0.000132 0.064743 -0.350517
127 -0.000037 -0.029996 -0.205128
128 -0.000017 -0.030556 -0.207456
129 0.000025 -0.030789 -0.210043
130 -0.000002 -0.030968 -0.209626
131 0.000025 -0.028841 -0.196837
132 -0.000055 -0.028966 -0.195835
133 0.664459 -4.895262 2.390147
----------------------------------------
Tot -0.011235 -1.111230 -0.774017
----------------------------------------
Max 4.987584
Res 0.491474 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.987584 constrained
Stress-tensor-Voigt (kbar): -21.32 -22.73 -14.88 -0.85 1.09 -0.76
(Free)E + p*V (eV/cell) -117913.0180
Target enthalpy (eV/cell) -117978.0080
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 6.728 1.865 -0.035 1.686 1.798 1.654 -0.080 -0.113 -0.076
0.006 0.006 0.004 0.005 0.007
2 6.747 1.847 -0.027 1.644 1.915 1.631 -0.077 -0.140 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.748 1.851 -0.028 1.644 1.906 1.636 -0.075 -0.139 -0.076
0.006 0.006 0.004 0.006 0.007
4 6.753 1.865 -0.034 1.662 1.869 1.648 -0.080 -0.134 -0.073
0.006 0.007 0.005 0.006 0.006
5 6.738 1.848 -0.026 1.636 1.905 1.634 -0.075 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.745 1.851 -0.028 1.628 1.892 1.662 -0.075 -0.137 -0.077
0.006 0.006 0.004 0.006 0.006
7 6.749 1.848 -0.027 1.627 1.903 1.663 -0.074 -0.140 -0.078
0.006 0.006 0.004 0.006 0.006
8 6.744 1.847 -0.026 1.628 1.904 1.649 -0.075 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.734 1.829 -0.020 1.745 1.659 1.751 -0.094 -0.073 -0.093
0.006 0.006 0.004 0.006 0.008
10 6.747 1.846 -0.026 1.652 1.913 1.626 -0.078 -0.140 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.732 1.856 -0.028 1.666 1.881 1.613 -0.078 -0.135 -0.072
0.006 0.006 0.004 0.006 0.006
12 6.878 1.864 -0.052 1.882 1.721 1.766 -0.143 -0.092 -0.105
0.010 0.009 0.006 0.004 0.007
25 6.807 1.858 -0.042 1.760 1.759 1.750 -0.103 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
26 6.812 1.859 -0.043 1.756 1.767 1.752 -0.102 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.815 1.858 -0.043 1.775 1.747 1.758 -0.107 -0.106 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.810 1.858 -0.042 1.751 1.771 1.750 -0.101 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.754 1.765 -0.109 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.804 1.858 -0.042 1.758 1.739 1.768 -0.102 -0.104 -0.105
0.006 0.007 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.758 1.766 1.750 -0.102 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
32 6.819 1.858 -0.044 1.766 1.749 1.769 -0.104 -0.106 -0.105
0.007 0.008 0.006 0.007 0.007
33 6.813 1.859 -0.043 1.759 1.768 1.750 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.798 1.861 -0.041 1.755 1.730 1.761 -0.098 -0.104 -0.101
0.007 0.008 0.005 0.007 0.007
35 6.809 1.859 -0.043 1.756 1.763 1.752 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.813 1.858 -0.043 1.750 1.771 1.756 -0.101 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.826 1.854 -0.042 1.768 1.759 1.768 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
50 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
51 6.841 1.855 -0.045 1.778 1.767 1.772 -0.109 -0.104 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.825 1.854 -0.042 1.771 1.757 1.765 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.772 1.763 1.771 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.824 1.854 -0.042 1.771 1.756 1.766 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.827 1.855 -0.043 1.766 1.763 1.768 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.829 1.855 -0.043 1.768 1.763 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.827 1.855 -0.043 1.767 1.761 1.769 -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 1.767 1.776 -0.108 -0.107 -0.108
0.007 0.009 0.006 0.009 0.007
59 6.830 1.855 -0.043 1.768 1.766 1.768 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.842 1.855 -0.045 1.773 1.770 1.776 -0.109 -0.107 -0.109
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 6.831 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 1.767 -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 6.830 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 1.771 1.764 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 1.766 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 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 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 1.769 -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 1.786 -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 1.786 -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 1.760 -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 1.731 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 11.155 0.336 0.240 1.963 1.976 1.967 1.978 1.958 0.009
0.008 0.010 0.008 0.009 0.233 0.235 0.226
14 11.125 0.300 0.262 1.954 1.974 1.960 1.973 1.946 0.011
0.009 0.011 0.009 0.011 0.233 0.237 0.235
15 11.167 0.371 0.225 1.968 1.976 1.969 1.980 1.964 0.008
0.008 0.009 0.007 0.008 0.233 0.233 0.209
16 11.140 0.308 0.259 1.954 1.975 1.965 1.974 1.953 0.010
0.008 0.010 0.009 0.010 0.231 0.237 0.237
17 11.185 0.347 0.254 1.974 1.972 1.970 1.979 1.970 0.007
0.008 0.008 0.006 0.006 0.237 0.235 0.212
18 11.194 0.388 0.222 1.961 1.982 1.970 1.978 1.973 0.007
0.006 0.009 0.008 0.008 0.193 0.233 0.254
19 11.137 0.312 0.255 1.950 1.975 1.962 1.972 1.955 0.011
0.009 0.011 0.009 0.011 0.236 0.237 0.233
20 11.182 0.346 0.253 1.971 1.978 1.971 1.975 1.972 0.006
0.007 0.008 0.007 0.007 0.233 0.237 0.212
21 11.131 0.307 0.255 1.949 1.974 1.962 1.972 1.957 0.010
0.009 0.011 0.009 0.011 0.234 0.236 0.232
22 11.212 0.336 0.301 1.974 1.976 1.967 1.972 1.975 0.005
0.006 0.008 0.008 0.007 0.208 0.239 0.229
23 11.128 0.308 0.257 1.952 1.973 1.962 1.973 1.951 0.011
0.009 0.011 0.010 0.011 0.233 0.235 0.232
24 11.144 0.314 0.252 1.963 1.973 1.966 1.976 1.950 0.010
0.009 0.010 0.008 0.010 0.232 0.237 0.236
37 11.170 0.339 0.235 1.975 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.232
38 11.170 0.335 0.238 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.232
39 11.136 0.274 0.269 1.975 1.979 1.970 1.979 1.971 0.006
0.005 0.006 0.005 0.006 0.232 0.230 0.231
40 11.171 0.342 0.234 1.972 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 11.162 0.315 0.249 1.974 1.980 1.972 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.230 0.230 0.233
42 11.172 0.342 0.234 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.229
43 11.168 0.335 0.237 1.974 1.979 1.971 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
44 11.168 0.329 0.242 1.975 1.978 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.227 0.232
45 11.161 0.320 0.246 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.236
46 11.154 0.289 0.264 1.973 1.979 1.970 1.979 1.975 0.006
0.005 0.006 0.005 0.005 0.232 0.233 0.234
47 11.169 0.335 0.238 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.236
48 11.156 0.296 0.262 1.973 1.978 1.969 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.233
61 11.166 0.322 0.242 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 11.167 0.319 0.245 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
63 11.165 0.321 0.243 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 11.166 0.317 0.246 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 0.321 0.243 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 0.309 0.248 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.229 0.223 0.231
67 11.169 0.333 0.236 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.230
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 0.231 0.229 0.230
69 11.173 0.337 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 0.230
70 11.171 0.337 0.234 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.171 0.337 0.233 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 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 0.228 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 0.005
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 0.005
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 0.005
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 0.228 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 0.229 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 0.229 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 1.974 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 1.939 0.627 0.036 0.213 0.208 0.229 0.061 0.075 0.076
0.105 0.064 0.081 0.059 0.104
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1265 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.47857923 0.42346007 0.37655837 1 1 O
0.48521787 0.91985147 0.37330688 1 2 O
0.98539542 0.16860932 0.37414407 1 3 O
0.98085849 0.67215704 0.37591784 1 4 O
0.65065145 0.17082335 0.37376858 1 5 O
0.65350563 0.67305973 0.37439736 1 6 O
0.81601293 0.42323570 0.37393424 1 7 O
0.81721769 0.92135456 0.37312959 1 8 O
0.16211739 0.43206647 0.38177393 1 9 O
0.14998176 0.91958057 0.37354495 1 10 O
0.31723927 0.16463116 0.37468972 1 11 O
0.30661491 0.64675478 0.38130737 1 12 O
0.64856070 0.33830166 0.36476415 2 13 Zn
0.65177209 0.83783147 0.36422914 2 14 Zn
0.97753195 0.33304070 0.36417504 2 15 Zn
0.98334250 0.83775629 0.36452269 2 16 Zn
0.32682722 0.32962718 0.36196380 2 17 Zn
0.31763448 0.83520180 0.36468911 2 18 Zn
0.48543344 0.08696366 0.36400296 2 19 Zn
0.49029110 0.58794507 0.36277274 2 20 Zn
0.15042065 0.08663141 0.36392937 2 21 Zn
0.14027601 0.60572826 0.35913226 2 22 Zn
0.81739699 0.08756887 0.36406192 2 23 Zn
0.81741220 0.58791499 0.36399041 2 24 Zn
0.64987244 0.32955451 0.32165643 1 25 O
0.65075628 0.82826442 0.32130712 1 26 O
0.98690591 0.33077153 0.32206049 1 27 O
0.98538488 0.82768162 0.32143281 1 28 O
0.31622739 0.33024258 0.32095636 1 29 O
0.31699828 0.82586714 0.32215440 1 30 O
0.48389030 0.08119411 0.32080011 1 31 O
0.48300803 0.58073737 0.32084651 1 32 O
0.15132667 0.08123324 0.32086565 1 33 O
0.15280628 0.57804666 0.31677987 1 34 O
0.81782702 0.08117126 0.32087219 1 35 O
0.81849870 0.58047018 0.32091825 1 36 O
0.81771015 0.41266943 0.30901974 2 37 Zn
0.81753185 0.91267908 0.30908607 2 38 Zn
0.15060677 0.40980878 0.30775380 2 39 Zn
0.15096961 0.91321745 0.30905767 2 40 Zn
0.48475300 0.41274920 0.30861050 2 41 Zn
0.48458227 0.91279627 0.30910473 2 42 Zn
0.65103435 0.16281946 0.30760416 2 43 Zn
0.65191011 0.66345585 0.30744655 2 44 Zn
0.31760857 0.16207184 0.30739909 2 45 Zn
0.32078139 0.66429810 0.30661582 2 46 Zn
0.98446861 0.16291059 0.30774006 2 47 Zn
0.98048930 0.66453890 0.30681398 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
0.25935914 0.52103356 0.40180833 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 -1.1621 D
Electric field for dipole correction = 0.000000 -0.000000 0.000321 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117982.8004 -117978.2278 -117978.3023 1.0279 -4.6397
Dipole moment in unit cell = -0.0000 0.0000 -221.8447 D
Electric field for dipole correction = 0.000000 -0.000000 0.061318 Ry/Bohr/e
siesta: 2 -130385.9183 -117795.0816 -117795.1657 85.6433 -0.5761
Dipole moment in unit cell = -0.0000 0.0000 -3.3759 D
Electric field for dipole correction = 0.000000 -0.000000 0.000933 Ry/Bohr/e
siesta: 3 -117980.4793 -117978.2386 -117978.3322 1.0122 -4.7244
Dipole moment in unit cell = -0.0000 0.0000 -4.3159 D
Electric field for dipole correction = 0.000000 -0.000000 0.001193 Ry/Bohr/e
siesta: 4 -117979.8409 -117978.2467 -117978.3336 0.9971 -4.7231
Dipole moment in unit cell = -0.0000 0.0000 -4.7379 D
Electric field for dipole correction = 0.000000 -0.000000 0.001310 Ry/Bohr/e
siesta: 5 -117979.4565 -117978.2592 -117978.3536 0.9759 -4.7523
Dipole moment in unit cell = -0.0000 0.0000 -5.7471 D
Electric field for dipole correction = 0.000000 -0.000000 0.001589 Ry/Bohr/e
siesta: 6 -117978.6571 -117978.2774 -117978.3754 0.4014 -4.8231
Dipole moment in unit cell = -0.0000 0.0000 -5.4999 D
Electric field for dipole correction = 0.000000 -0.000000 0.001520 Ry/Bohr/e
siesta: 7 -117978.7123 -117978.2815 -117978.3663 0.6338 -4.8235
Dipole moment in unit cell = -0.0000 0.0000 -5.5683 D
Electric field for dipole correction = 0.000000 -0.000000 0.001539 Ry/Bohr/e
siesta: 8 -117978.8119 -117978.2653 -117978.3704 0.7492 -4.7908
Dipole moment in unit cell = -0.0000 0.0000 -5.9143 D
Electric field for dipole correction = 0.000000 -0.000000 0.001635 Ry/Bohr/e
siesta: 9 -117978.5669 -117978.2961 -117978.4049 0.1765 -4.8834
Dipole moment in unit cell = -0.0000 0.0000 -6.0239 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 10 -117978.5283 -117978.3127 -117978.3824 0.1561 -4.9568
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: 11 -117978.5585 -117978.3097 -117978.3846 0.1326 -5.0088
Dipole moment in unit cell = -0.0000 0.0000 -6.6257 D
Electric field for dipole correction = 0.000000 -0.000000 0.001831 Ry/Bohr/e
siesta: 12 -117978.5579 -117978.3086 -117978.3837 0.1206 -4.9901
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: 13 -117978.4949 -117978.3288 -117978.3994 0.0771 -4.8754
Dipole moment in unit cell = -0.0000 0.0000 -6.5487 D
Electric field for dipole correction = 0.000000 -0.000000 0.001810 Ry/Bohr/e
siesta: 14 -117978.5010 -117978.3306 -117978.4023 0.0565 -4.8846
Dipole moment in unit cell = -0.0000 0.0000 -6.4577 D
Electric field for dipole correction = 0.000000 -0.000000 0.001785 Ry/Bohr/e
siesta: 15 -117978.5098 -117978.3355 -117978.4079 0.0919 -4.9270
Dipole moment in unit cell = -0.0000 0.0000 -6.3863 D
Electric field for dipole correction = 0.000000 -0.000000 0.001765 Ry/Bohr/e
siesta: 16 -117978.5048 -117978.3404 -117978.4142 0.0879 -4.9327
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: 17 -117978.4866 -117978.3622 -117978.4363 0.0551 -4.9356
Dipole moment in unit cell = -0.0000 0.0000 -6.1528 D
Electric field for dipole correction = 0.000000 -0.000000 0.001701 Ry/Bohr/e
siesta: 18 -117978.4828 -117978.3673 -117978.4418 0.0368 -4.9237
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: 19 -117978.4819 -117978.3868 -117978.4601 0.0593 -4.9540
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: 20 -117978.4782 -117978.3911 -117978.4671 0.0399 -4.9456
Dipole moment in unit cell = -0.0000 0.0000 -5.9797 D
Electric field for dipole correction = 0.000000 -0.000000 0.001653 Ry/Bohr/e
siesta: 21 -117978.4781 -117978.3913 -117978.4672 0.0393 -4.9457
Dipole moment in unit cell = -0.0000 0.0000 -5.9600 D
Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e
siesta: 22 -117978.4762 -117978.3974 -117978.4734 0.0251 -4.9371
Dipole moment in unit cell = -0.0000 0.0000 -5.9217 D
Electric field for dipole correction = 0.000000 -0.000000 0.001637 Ry/Bohr/e
siesta: 23 -117978.4746 -117978.4043 -117978.4803 0.0120 -4.9302
Dipole moment in unit cell = -0.0000 0.0000 -6.0293 D
Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e
siesta: 24 -117978.4741 -117978.4221 -117978.4984 0.0282 -4.9278
Dipole moment in unit cell = -0.0000 0.0000 -6.0077 D
Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e
siesta: 25 -117978.4737 -117978.4261 -117978.5004 0.0196 -4.9242
Dipole moment in unit cell = -0.0000 0.0000 -6.0019 D
Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e
siesta: 26 -117978.4733 -117978.4307 -117978.5051 0.0128 -4.9179
Dipole moment in unit cell = -0.0000 0.0000 -6.0113 D
Electric field for dipole correction = 0.000000 -0.000000 0.001662 Ry/Bohr/e
siesta: 27 -117978.4733 -117978.4315 -117978.5057 0.0134 -4.9157
Dipole moment in unit cell = -0.0000 0.0000 -6.0199 D
Electric field for dipole correction = 0.000000 -0.000000 0.001664 Ry/Bohr/e
siesta: 28 -117978.4735 -117978.4292 -117978.5033 0.0150 -4.9185
Dipole moment in unit cell = -0.0000 0.0000 -6.0198 D
Electric field for dipole correction = 0.000000 -0.000000 0.001664 Ry/Bohr/e
siesta: 29 -117978.4735 -117978.4339 -117978.5078 0.0132 -4.9173
Dipole moment in unit cell = -0.0000 0.0000 -6.0034 D
Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e
siesta: 30 -117978.4735 -117978.4393 -117978.5131 0.0114 -4.9144
Dipole moment in unit cell = -0.0000 0.0000 -5.9924 D
Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e
siesta: 31 -117978.4723 -117978.4530 -117978.5268 0.0054 -4.9071
Dipole moment in unit cell = -0.0000 0.0000 -6.0042 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 32 -117978.4722 -117978.4532 -117978.5274 0.0030 -4.9089
Dipole moment in unit cell = -0.0000 0.0000 -6.0043 D
Electric field for dipole correction = 0.000000 -0.000000 0.001660 Ry/Bohr/e
siesta: 33 -117978.4721 -117978.4548 -117978.5290 0.0019 -4.9088
Dipole moment in unit cell = -0.0000 0.0000 -6.0079 D
Electric field for dipole correction = 0.000000 -0.000000 0.001661 Ry/Bohr/e
siesta: 34 -117978.4721 -117978.4554 -117978.5297 0.0018 -4.9086
Dipole moment in unit cell = -0.0000 0.0000 -6.0016 D
Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e
siesta: 35 -117978.4721 -117978.4576 -117978.5317 0.0017 -4.9080
Dipole moment in unit cell = -0.0000 0.0000 -5.9957 D
Electric field for dipole correction = 0.000000 -0.000000 0.001657 Ry/Bohr/e
siesta: 36 -117978.4721 -117978.4583 -117978.5325 0.0034 -4.9113
Dipole moment in unit cell = -0.0000 0.0000 -5.9836 D
Electric field for dipole correction = 0.000000 -0.000000 0.001654 Ry/Bohr/e
siesta: 37 -117978.4720 -117978.4614 -117978.5357 0.0011 -4.9103
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: 38 -117978.4720 -117978.4644 -117978.5389 0.0008 -4.9092
Dipole moment in unit cell = -0.0000 0.0000 -5.9879 D
Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e
siesta: 39 -117978.4720 -117978.4647 -117978.5391 0.0007 -4.9092
Dipole moment in unit cell = -0.0000 0.0000 -5.9893 D
Electric field for dipole correction = 0.000000 -0.000000 0.001655 Ry/Bohr/e
siesta: 40 -117978.4721 -117978.4670 -117978.5414 0.0004 -4.9089
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: E_KS(eV) = -117978.4676
siesta: Atomic forces (eV/Ang):
1 -0.712966 0.405521 0.650876
2 -0.373206 -0.348929 0.084640
3 -0.064021 0.164010 0.083791
4 0.377340 -0.199921 0.128249
5 0.013732 0.067823 0.051387
6 -0.536794 -0.330095 -0.000884
7 0.156248 -0.365921 0.064392
8 0.018591 0.032743 0.084973
9 -0.945557 -1.048747 -0.747336
10 0.378293 -0.350015 0.073678
11 0.068574 0.638122 -0.068438
12 0.529832 0.422952 0.584422
13 0.357368 -0.116021 0.364347
14 -0.011902 -0.006069 0.049235
15 -0.093445 0.209078 0.362055
16 -0.047574 0.050486 0.167630
17 -0.250719 -0.719293 0.339363
18 0.015937 0.566092 0.417801
19 -0.102694 -0.028146 0.063946
20 0.560717 0.113100 0.184393
21 0.086022 -0.088003 0.053400
22 -0.848261 -0.193986 -1.581589
23 0.007877 0.156153 0.044904
24 -0.058316 0.183913 0.061411
25 -0.030669 0.069960 0.256550
26 0.005031 0.053125 0.108484
27 -0.108623 -0.080398 0.217075
28 -0.054287 0.096759 0.184594
29 0.147025 -0.090394 0.202110
30 0.038426 -0.015162 0.372212
31 0.029374 -0.020019 0.108570
32 0.093885 0.052765 0.380100
33 -0.014232 0.000632 0.106873
34 -0.211407 0.614246 1.656548
35 -0.002236 -0.002792 0.116030
36 -0.109504 0.042187 0.169178
37 -0.009941 -0.115331 0.140618
38 0.102008 0.004281 0.108295
39 -0.046861 -0.034859 -0.097576
40 0.035815 -0.122606 0.134880
41 0.024648 -0.079830 -0.024719
42 -0.125253 -0.029947 0.146132
43 -0.010979 0.032432 0.107167
44 -0.021282 -0.167580 0.139780
45 0.023801 0.042109 0.093847
46 -0.063008 -0.070281 0.084332
47 -0.022191 0.045731 0.098005
48 0.110675 -0.132910 0.310004
49 0.020927 -0.018292 0.029032
50 0.004623 -0.027795 -0.011058
51 -0.000651 -0.072878 -0.616903
52 0.043721 -0.024371 0.031711
53 -0.022274 0.026884 -0.115142
54 -0.045838 -0.044991 0.050786
55 -0.004520 0.038639 -0.011976
56 -0.020507 -0.014801 -0.009252
57 0.006166 0.062941 -0.032528
58 -0.039586 0.032798 -0.490292
59 -0.008186 0.057020 -0.068167
60 0.064582 0.062745 -0.480783
61 -0.022211 -0.016290 0.037083
62 -0.017673 -0.029772 -0.020204
63 0.022982 -0.006281 0.024091
64 0.023362 -0.012203 -0.057181
65 0.008138 -0.019319 0.019634
66 0.000492 -0.007193 0.051094
67 0.006616 -0.030252 -0.144635
68 -0.001073 0.031742 -0.136042
69 -0.023823 -0.026543 -0.140075
70 -0.011108 0.031578 -0.093569
71 0.020434 -0.031632 -0.098818
72 0.014621 0.035029 -0.088634
73 0.003368 0.007492 -0.030624
74 -0.001341 0.010781 -0.014502
75 -0.000384 0.006501 -0.023930
76 0.002895 0.009701 -0.009895
77 0.001330 0.007243 -0.026345
78 0.003338 0.009674 -0.011227
79 0.002205 0.003705 0.015025
80 -0.000715 -0.007691 0.013921
81 0.000208 0.002618 0.006764
82 0.002880 -0.006499 0.013848
83 -0.000072 0.004079 0.014914
84 -0.000667 -0.009937 0.022442
85 -0.000455 0.035061 0.084283
86 0.000113 0.037355 0.078912
87 -0.001720 0.040294 0.090622
88 -0.002097 0.037993 0.083235
89 0.000206 0.032115 0.093192
90 -0.000846 0.035533 0.085255
91 -0.000383 -0.019847 -0.101818
92 -0.000130 -0.016084 -0.110185
93 0.000627 -0.021348 -0.106424
94 0.001162 -0.016927 -0.109030
95 -0.001042 -0.020870 -0.110328
96 -0.001580 -0.011154 -0.107178
97 0.000054 0.022290 0.156471
98 0.000663 0.020625 0.158945
99 0.000153 0.022775 0.156877
100 0.000527 0.021263 0.159400
101 0.000336 0.021612 0.156729
102 0.000424 0.020831 0.159047
103 0.002243 -0.016929 0.017125
104 0.002165 -0.019357 0.017537
105 -0.001373 -0.016676 0.015062
106 -0.000852 -0.018445 0.015017
107 -0.000470 -0.015153 0.016852
108 -0.000165 -0.017566 0.018583
109 0.000118 -0.169942 -0.169359
110 0.000550 -0.168883 -0.171046
111 -0.000112 -0.169020 -0.169623
112 -0.000052 -0.168180 -0.170893
113 -0.001079 -0.168033 -0.170441
114 -0.001420 -0.168762 -0.171349
115 -0.000733 0.068807 -0.202997
116 -0.001370 0.070862 -0.203278
117 -0.000375 0.068672 -0.201851
118 -0.000693 0.068780 -0.204079
119 0.000815 0.066187 -0.203697
120 0.000196 0.070214 -0.202582
121 -0.000186 0.066956 -0.342095
122 -0.000284 0.066220 -0.339348
123 0.000053 0.068017 -0.336596
124 0.000388 0.067181 -0.336068
125 0.000004 0.066422 -0.349922
126 0.000085 0.064789 -0.350563
127 -0.000038 -0.030034 -0.205092
128 -0.000005 -0.030576 -0.207411
129 0.000037 -0.030829 -0.210000
130 -0.000011 -0.030989 -0.209582
131 0.000014 -0.028895 -0.196798
132 -0.000057 -0.028981 -0.195799
133 1.876091 0.326584 -0.448464
----------------------------------------
Tot 0.207044 -0.574653 -0.816450
----------------------------------------
Max 1.876091
Res 0.237698 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.876091 constrained
Stress-tensor-Voigt (kbar): -21.87 -21.65 -14.25 -0.43 -0.25 -0.94
(Free)E + p*V (eV/cell) -117914.8314
Target enthalpy (eV/cell) -117978.5419
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 6.730 1.865 -0.034 1.688 1.795 1.662 -0.080 -0.115 -0.078
0.006 0.006 0.004 0.005 0.007
2 6.751 1.847 -0.027 1.647 1.915 1.633 -0.078 -0.140 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.753 1.849 -0.029 1.644 1.911 1.640 -0.075 -0.140 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.754 1.864 -0.034 1.662 1.867 1.652 -0.080 -0.134 -0.074
0.006 0.007 0.005 0.006 0.006
5 6.739 1.848 -0.026 1.632 1.910 1.635 -0.075 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.750 1.850 -0.028 1.630 1.893 1.666 -0.076 -0.137 -0.077
0.007 0.006 0.004 0.006 0.006
7 6.756 1.847 -0.028 1.630 1.910 1.661 -0.075 -0.141 -0.078
0.007 0.006 0.004 0.006 0.006
8 6.745 1.847 -0.026 1.628 1.908 1.647 -0.075 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.754 1.837 -0.026 1.760 1.662 1.764 -0.097 -0.079 -0.096
0.006 0.006 0.004 0.006 0.008
10 6.751 1.846 -0.027 1.655 1.914 1.627 -0.079 -0.141 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.744 1.854 -0.029 1.664 1.892 1.623 -0.077 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
12 6.760 1.843 -0.033 1.788 1.669 1.743 -0.110 -0.077 -0.095
0.008 0.008 0.005 0.004 0.006
25 6.810 1.858 -0.042 1.759 1.764 1.750 -0.103 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.812 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
27 6.818 1.858 -0.044 1.774 1.753 1.757 -0.107 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.812 1.858 -0.043 1.752 1.775 1.750 -0.101 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.834 1.859 -0.046 1.783 1.758 1.766 -0.109 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.809 1.858 -0.042 1.758 1.748 1.766 -0.102 -0.106 -0.105
0.007 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.757 1.769 1.750 -0.102 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
32 6.822 1.858 -0.044 1.766 1.758 1.767 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.814 1.859 -0.043 1.758 1.770 1.749 -0.102 -0.112 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.817 1.861 -0.044 1.767 1.740 1.771 -0.103 -0.105 -0.105
0.007 0.008 0.006 0.008 0.007
35 6.810 1.859 -0.043 1.755 1.766 1.752 -0.102 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.814 1.858 -0.043 1.751 1.775 1.753 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.825 1.854 -0.042 1.768 1.759 1.767 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
50 6.823 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
51 6.839 1.854 -0.044 1.776 1.767 1.771 -0.109 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.758 1.765 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.771 1.762 1.770 -0.106 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.824 1.854 -0.042 1.770 1.757 1.765 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.828 1.855 -0.043 1.767 1.763 1.768 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.826 1.855 -0.043 1.766 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.836 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 6.829 1.855 -0.043 1.767 1.765 1.767 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.839 1.855 -0.044 1.771 1.769 1.774 -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 1.767 -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
0.006 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 1.771 1.764 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 1.766 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 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 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 1.765 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 1.766 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 1.786 -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 1.787 -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 1.735 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 11.155 0.335 0.241 1.961 1.976 1.966 1.978 1.956 0.009
0.008 0.010 0.008 0.009 0.233 0.235 0.228
14 11.123 0.299 0.262 1.953 1.974 1.960 1.974 1.946 0.011
0.009 0.011 0.010 0.011 0.232 0.237 0.234
15 11.166 0.368 0.227 1.967 1.976 1.969 1.980 1.963 0.008
0.008 0.009 0.007 0.008 0.233 0.233 0.209
16 11.138 0.308 0.259 1.952 1.975 1.965 1.974 1.952 0.010
0.008 0.010 0.009 0.010 0.231 0.237 0.237
17 11.174 0.332 0.260 1.973 1.971 1.968 1.979 1.969 0.007
0.008 0.008 0.006 0.006 0.237 0.235 0.214
18 11.183 0.380 0.223 1.961 1.982 1.970 1.977 1.970 0.007
0.006 0.009 0.008 0.008 0.198 0.233 0.250
19 11.135 0.309 0.256 1.950 1.975 1.963 1.973 1.953 0.011
0.009 0.011 0.009 0.011 0.235 0.236 0.233
20 11.174 0.337 0.253 1.969 1.977 1.970 1.974 1.970 0.006
0.007 0.008 0.008 0.007 0.231 0.236 0.220
21 11.128 0.305 0.256 1.948 1.975 1.962 1.973 1.956 0.010
0.009 0.011 0.009 0.011 0.234 0.236 0.232
22 11.193 0.319 0.301 1.975 1.976 1.965 1.972 1.975 0.005
0.006 0.008 0.008 0.006 0.208 0.232 0.236
23 11.127 0.307 0.258 1.952 1.973 1.962 1.974 1.950 0.011
0.009 0.011 0.010 0.011 0.233 0.235 0.232
24 11.141 0.311 0.254 1.961 1.973 1.966 1.976 1.950 0.010
0.009 0.010 0.008 0.010 0.232 0.237 0.236
37 11.168 0.334 0.238 1.975 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.232
38 11.165 0.329 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 0.232
39 11.135 0.275 0.268 1.974 1.979 1.970 1.979 1.971 0.006
0.005 0.006 0.005 0.006 0.230 0.230 0.232
40 11.168 0.337 0.237 1.972 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 11.161 0.314 0.250 1.974 1.980 1.972 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.230 0.229 0.233
42 11.167 0.335 0.237 1.972 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.230
43 11.165 0.330 0.240 1.974 1.979 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
44 11.165 0.324 0.244 1.974 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.232
45 11.160 0.318 0.247 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.235
46 11.151 0.288 0.264 1.973 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.232 0.232 0.232
47 11.166 0.330 0.240 1.973 1.979 1.971 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.235
48 11.155 0.294 0.263 1.973 1.979 1.970 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.232
61 11.166 0.322 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 11.167 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
63 11.165 0.321 0.243 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
64 11.166 0.318 0.245 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
65 11.166 0.322 0.243 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 11.155 0.311 0.247 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.224 0.231
67 11.169 0.334 0.236 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 11.173 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 0.231
69 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
70 11.171 0.337 0.234 1.976 1.979 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
71 11.171 0.337 0.233 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 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 0.320 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
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 0.005
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 0.005 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 1.974 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 0.200 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 2.069 0.799 0.026 0.220 0.232 0.222 0.073 0.065 0.063
0.090 0.058 0.078 0.052 0.092
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0328
* Maximum dynamic memory allocated = 1270 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
0.47605084 0.42465023 0.37758177 1 1 O
0.48398117 0.91864103 0.37355181 1 2 O
0.98526354 0.16882481 0.37446881 1 3 O
0.98200501 0.67186402 0.37643909 1 4 O
0.65063938 0.17120093 0.37397369 1 5 O
0.65207899 0.67256996 0.37469139 1 6 O
0.81614578 0.42255805 0.37426094 1 7 O
0.81720324 0.92157726 0.37333407 1 8 O
0.15817934 0.42852503 0.38173811 1 9 O
0.15115942 0.91828382 0.37379990 1 10 O
0.31749514 0.16539649 0.37500576 1 11 O
0.30650655 0.64471104 0.38275017 1 12 O
0.64876303 0.33825375 0.36517547 2 13 Zn
0.65187322 0.83796676 0.36429479 2 14 Zn
0.97815798 0.33380235 0.36458280 2 15 Zn
0.98304046 0.83793156 0.36474038 2 16 Zn
0.32579255 0.32851587 0.36220516 2 17 Zn
0.31763302 0.83479704 0.36518777 2 18 Zn
0.48546226 0.08671724 0.36407483 2 19 Zn
0.49111110 0.58825665 0.36298584 2 20 Zn
0.15049717 0.08619636 0.36396708 2 21 Zn
0.13826052 0.60625944 0.35880636 2 22 Zn
0.81728640 0.08797084 0.36411487 2 23 Zn
0.81739729 0.58831568 0.36407486 2 24 Zn
0.64959161 0.32983339 0.32202412 1 25 O
0.65070581 0.82828083 0.32147611 1 26 O
0.98667362 0.33070133 0.32243076 1 27 O
0.98544429 0.82767453 0.32169419 1 28 O
0.31672778 0.33008158 0.32106212 1 29 O
0.31696240 0.82533569 0.32267122 1 30 O
0.48386359 0.08113744 0.32095610 1 31 O
0.48316534 0.58069994 0.32116654 1 32 O
0.15132043 0.08122648 0.32101783 1 33 O
0.15238563 0.57928371 0.31691611 1 34 O
0.81786713 0.08120874 0.32104767 1 35 O
0.81825983 0.58040095 0.32112932 1 36 O
0.81772973 0.41241914 0.30907239 2 37 Zn
0.81782038 0.91263370 0.30913472 2 38 Zn
0.15029326 0.40897417 0.30743259 2 39 Zn
0.15108564 0.91295212 0.30911167 2 40 Zn
0.48489566 0.41261056 0.30845931 2 41 Zn
0.48422683 0.91269062 0.30918095 2 42 Zn
0.65099560 0.16300568 0.30764378 2 43 Zn
0.65207436 0.66325419 0.30747808 2 44 Zn
0.31763071 0.16206556 0.30737077 2 45 Zn
0.32135779 0.66455294 0.30642365 2 46 Zn
0.98447086 0.16314316 0.30776916 2 47 Zn
0.97994175 0.66458391 0.30674650 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
0.26961523 0.52530783 0.40009304 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 -9.0260 D
Electric field for dipole correction = 0.000000 -0.000000 0.002495 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.2062 -117978.2057 -117978.2800 0.2384 -4.8444
Dipole moment in unit cell = 0.0000 -0.0000 17.6286 D
Electric field for dipole correction = -0.000000 0.000000 -0.004873 Ry/Bohr/e
siesta: 2 -118041.1245 -117974.5186 -117974.5873 2.2019 -2.2148
Dipole moment in unit cell = -0.0000 0.0000 -8.2822 D
Electric field for dipole correction = 0.000000 -0.000000 0.002289 Ry/Bohr/e
siesta: 3 -117978.9825 -117978.2218 -117978.3633 0.2194 -4.9275
Dipole moment in unit cell = -0.0000 0.0000 -7.4479 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 4 -117978.8528 -117978.2314 -117978.3019 0.1938 -4.9724
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 -117978.8277 -117978.2360 -117978.3092 0.1827 -4.9825
Dipole moment in unit cell = -0.0000 0.0000 -6.9538 D
Electric field for dipole correction = 0.000000 -0.000000 0.001922 Ry/Bohr/e
siesta: 6 -117978.7879 -117978.2547 -117978.3288 0.1624 -4.9822
Dipole moment in unit cell = -0.0000 0.0000 -6.4059 D
Electric field for dipole correction = 0.000000 -0.000000 0.001771 Ry/Bohr/e
siesta: 7 -117978.7471 -117978.2821 -117978.3566 0.1174 -4.9751
Dipole moment in unit cell = -0.0000 0.0000 -6.3231 D
Electric field for dipole correction = 0.000000 -0.000000 0.001748 Ry/Bohr/e
siesta: 8 -117978.7269 -117978.3034 -117978.3829 0.0910 -4.9523
Dipole moment in unit cell = -0.0000 0.0000 -6.0695 D
Electric field for dipole correction = 0.000000 -0.000000 0.001678 Ry/Bohr/e
siesta: 9 -117978.7133 -117978.3443 -117978.4220 0.0683 -4.9018
Dipole moment in unit cell = -0.0000 0.0000 -6.1326 D
Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e
siesta: 10 -117978.7137 -117978.3611 -117978.4362 0.0634 -4.8864
Dipole moment in unit cell = -0.0000 0.0000 -5.9902 D
Electric field for dipole correction = 0.000000 -0.000000 0.001656 Ry/Bohr/e
siesta: 11 -117978.7177 -117978.4165 -117978.4898 0.0468 -4.8753
Dipole moment in unit cell = -0.0000 0.0000 -6.0658 D
Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e
siesta: 12 -117978.7141 -117978.4297 -117978.5032 0.0452 -4.8836
Dipole moment in unit cell = -0.0000 0.0000 -5.8358 D
Electric field for dipole correction = 0.000000 -0.000000 0.001613 Ry/Bohr/e
siesta: 13 -117978.7203 -117978.5346 -117978.6079 0.0470 -4.8907
Dipole moment in unit cell = -0.0000 0.0000 -5.8628 D
Electric field for dipole correction = 0.000000 -0.000000 0.001620 Ry/Bohr/e
siesta: 14 -117978.7125 -117978.5734 -117978.6460 0.0285 -4.9232
Dipole moment in unit cell = -0.0000 0.0000 -5.9258 D
Electric field for dipole correction = 0.000000 -0.000000 0.001638 Ry/Bohr/e
siesta: 15 -117978.7101 -117978.5908 -117978.6653 0.0197 -4.9246
Dipole moment in unit cell = -0.0000 0.0000 -6.0339 D
Electric field for dipole correction = 0.000000 -0.000000 0.001668 Ry/Bohr/e
siesta: 16 -117978.7078 -117978.6169 -117978.6908 0.0117 -4.9213
Dipole moment in unit cell = -0.0000 0.0000 -6.0584 D
Electric field for dipole correction = 0.000000 -0.000000 0.001675 Ry/Bohr/e
siesta: 17 -117978.7072 -117978.6229 -117978.6965 0.0101 -4.9191
Dipole moment in unit cell = -0.0000 0.0000 -6.0983 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 18 -117978.7057 -117978.6353 -117978.7087 0.0071 -4.9196
Dipole moment in unit cell = -0.0000 0.0000 -6.0989 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 19 -117978.7050 -117978.6463 -117978.7201 0.0046 -4.9162
Dipole moment in unit cell = -0.0000 0.0000 -6.0767 D
Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e
siesta: 20 -117978.7050 -117978.6528 -117978.7268 0.0042 -4.9139
Dipole moment in unit cell = -0.0000 0.0000 -6.0895 D
Electric field for dipole correction = 0.000000 -0.000000 0.001683 Ry/Bohr/e
siesta: 21 -117978.7045 -117978.6604 -117978.7344 0.0042 -4.9158
Dipole moment in unit cell = -0.0000 0.0000 -6.0866 D
Electric field for dipole correction = 0.000000 -0.000000 0.001682 Ry/Bohr/e
siesta: 22 -117978.7045 -117978.6665 -117978.7407 0.0031 -4.9161
Dipole moment in unit cell = -0.0000 0.0000 -6.0797 D
Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e
siesta: 23 -117978.7044 -117978.6756 -117978.7498 0.0029 -4.9178
Dipole moment in unit cell = -0.0000 0.0000 -6.0730 D
Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e
siesta: 24 -117978.7043 -117978.6794 -117978.7539 0.0018 -4.9179
Dipole moment in unit cell = -0.0000 0.0000 -6.0670 D
Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e
siesta: 25 -117978.7043 -117978.6837 -117978.7582 0.0014 -4.9185
Dipole moment in unit cell = -0.0000 0.0000 -6.0639 D
Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e
siesta: 26 -117978.7043 -117978.6878 -117978.7623 0.0011 -4.9180
Dipole moment in unit cell = -0.0000 0.0000 -6.0645 D
Electric field for dipole correction = 0.000000 -0.000000 0.001676 Ry/Bohr/e
siesta: 27 -117978.7044 -117978.6892 -117978.7637 0.0011 -4.9175
Dipole moment in unit cell = -0.0000 0.0000 -6.0667 D
Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e
siesta: 28 -117978.7043 -117978.6904 -117978.7649 0.0011 -4.9173
Dipole moment in unit cell = -0.0000 0.0000 -6.0758 D
Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e
siesta: 29 -117978.7044 -117978.6984 -117978.7728 0.0008 -4.9157
Dipole moment in unit cell = -0.0000 0.0000 -6.0758 D
Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e
siesta: 30 -117978.7044 -117978.6987 -117978.7731 0.0006 -4.9157
Dipole moment in unit cell = -0.0000 0.0000 -6.0738 D
Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e
siesta: 31 -117978.7043 -117978.6998 -117978.7742 0.0005 -4.9160
Dipole moment in unit cell = -0.0000 0.0000 -6.0678 D
Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e
siesta: 32 -117978.7043 -117978.7014 -117978.7758 0.0004 -4.9166
Dipole moment in unit cell = -0.0000 0.0000 -6.0681 D
Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e
siesta: E_KS(eV) = -117978.7019
siesta: Atomic forces (eV/Ang):
1 -0.972754 0.513406 0.797648
2 -0.132718 -0.172027 0.098058
3 0.008447 0.093854 0.000475
4 0.201969 -0.114701 0.037940
5 -0.060366 -0.025078 0.042560
6 -0.280314 -0.171088 0.029035
7 0.048946 -0.106778 0.016915
8 -0.012687 0.047381 0.093402
9 0.484427 0.458806 0.205998
10 0.162085 -0.173663 0.069775
11 0.012438 0.327314 -0.053155
12 1.105064 3.411232 -1.414307
13 0.255944 -0.023602 0.353311
14 -0.056608 -0.065210 0.112997
15 0.002004 0.231899 0.514112
16 0.012996 -0.028068 0.282921
17 -0.216557 -0.385615 0.300120
18 0.023974 0.505409 0.310187
19 -0.123825 -0.073808 0.119583
20 0.670086 -0.001784 -0.016093
21 0.088048 -0.049787 0.146962
22 -0.638891 -0.365080 -1.347639
23 0.051608 0.087877 0.068848
24 -0.015312 0.078543 0.188571
25 -0.032446 0.059369 0.193642
26 0.015917 0.042504 0.049967
27 -0.055168 -0.049582 0.093347
28 -0.057287 0.070785 0.119079
29 0.068634 -0.015954 0.183863
30 0.045324 -0.026869 0.251832
31 0.033155 -0.028028 0.087613
32 0.020660 0.038628 0.333271
33 -0.010172 -0.020269 0.076225
34 -0.097120 0.306089 1.542821
35 -0.009920 0.000380 0.070043
36 -0.070288 0.032211 0.134953
37 -0.025848 -0.072768 0.184334
38 0.049346 0.016199 0.109642
39 0.009161 0.085258 0.289955
40 0.051470 -0.102630 0.161161
41 0.010356 -0.043022 0.069198
42 -0.096502 -0.028121 0.150312
43 -0.004908 0.020984 0.136270
44 -0.064936 -0.111320 0.153908
45 0.026295 0.038109 0.144250
46 -0.050784 -0.089373 0.224393
47 -0.021560 0.021521 0.127659
48 0.021640 -0.080437 0.365764
49 0.024800 -0.019828 0.072917
50 0.008636 -0.031058 0.019230
51 0.001150 -0.050905 -0.724205
52 0.052527 -0.034605 0.077609
53 -0.024943 0.039945 -0.151035
54 -0.058999 -0.054717 0.099458
55 -0.005780 0.049204 0.023588
56 -0.028046 -0.023227 0.024308
57 0.012135 0.075076 -0.003457
58 -0.036810 0.027534 -0.504794
59 -0.011954 0.065264 -0.068431
60 0.065001 0.058430 -0.536785
61 -0.024685 -0.021703 0.031441
62 -0.022367 -0.030268 -0.035382
63 0.026166 -0.009796 0.017249
64 0.041675 -0.009725 -0.084090
65 0.007136 -0.022724 0.011698
66 -0.012243 0.009551 0.028724
67 0.021728 -0.050207 -0.169554
68 0.000604 0.053795 -0.159455
69 -0.049772 -0.041291 -0.169322
70 -0.016319 0.040818 -0.104920
71 0.030551 -0.040702 -0.118480
72 0.018224 0.041081 -0.091181
73 0.003887 0.008074 -0.026703
74 -0.000136 0.009702 -0.007749
75 -0.001115 0.006517 -0.018797
76 -0.000577 0.008638 0.001816
77 0.001790 0.007371 -0.020412
78 0.005836 0.006914 0.006882
79 0.000042 0.007622 0.029178
80 -0.001426 -0.011690 0.022361
81 0.004225 0.005980 0.017773
82 0.004718 -0.008555 0.019038
83 -0.001679 0.006334 0.022026
84 -0.001661 -0.011195 0.027082
85 -0.001611 0.032432 0.080770
86 -0.003607 0.040679 0.073674
87 -0.001366 0.036875 0.086758
88 -0.000180 0.041026 0.074443
89 0.000925 0.030689 0.090439
90 0.000795 0.037981 0.081324
91 -0.001542 -0.022098 -0.110786
92 -0.001399 -0.015367 -0.113630
93 -0.000718 -0.021039 -0.110609
94 0.000900 -0.016130 -0.111192
95 0.001377 -0.021682 -0.116455
96 -0.000084 -0.010301 -0.110223
97 -0.000028 0.023190 0.158179
98 0.000284 0.019891 0.161712
99 0.000459 0.023487 0.157892
100 0.001313 0.020479 0.161537
101 0.000089 0.022108 0.157444
102 0.000036 0.020200 0.160567
103 0.002506 -0.017100 0.018693
104 0.002270 -0.019896 0.018029
105 -0.001915 -0.016688 0.017268
106 -0.001278 -0.018951 0.015933
107 -0.000242 -0.014984 0.019650
108 0.000163 -0.018042 0.019636
109 0.000527 -0.169965 -0.169681
110 0.001057 -0.168484 -0.172166
111 -0.000424 -0.169035 -0.169992
112 -0.000308 -0.167615 -0.172440
113 -0.001162 -0.168144 -0.170620
114 -0.001630 -0.168559 -0.172084
115 -0.001202 0.068002 -0.203682
116 -0.001652 0.071457 -0.203628
117 -0.000085 0.067939 -0.202309
118 -0.000477 0.069228 -0.204292
119 0.001011 0.065475 -0.204684
120 0.000282 0.070883 -0.203252
121 -0.000299 0.067217 -0.342060
122 -0.000468 0.066017 -0.339159
123 0.000058 0.068244 -0.336666
124 0.000468 0.066985 -0.335919
125 0.000088 0.066751 -0.349835
126 0.000181 0.064562 -0.350343
127 -0.000047 -0.029977 -0.205173
128 -0.000031 -0.030579 -0.207471
129 0.000031 -0.030783 -0.210098
130 0.000007 -0.031010 -0.209645
131 0.000024 -0.028815 -0.196874
132 -0.000046 -0.028975 -0.195862
133 0.072666 -4.276448 0.349324
----------------------------------------
Tot 0.471054 -0.400120 -0.528207
----------------------------------------
Max 4.276448
Res 0.342416 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.276448 constrained
Stress-tensor-Voigt (kbar): -21.06 -21.72 -14.21 -0.50 0.92 -0.40
(Free)E + p*V (eV/cell) -117915.9191
Target enthalpy (eV/cell) -117978.7764
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 6.719 1.863 -0.033 1.687 1.783 1.656 -0.080 -0.109 -0.077
0.006 0.006 0.004 0.005 0.007
2 6.752 1.847 -0.027 1.650 1.913 1.633 -0.079 -0.140 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.747 1.850 -0.028 1.645 1.904 1.637 -0.075 -0.139 -0.076
0.006 0.006 0.004 0.006 0.007
4 6.754 1.866 -0.035 1.658 1.869 1.652 -0.080 -0.134 -0.073
0.006 0.007 0.005 0.006 0.006
5 6.740 1.848 -0.026 1.636 1.907 1.635 -0.075 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.753 1.850 -0.029 1.633 1.893 1.666 -0.077 -0.137 -0.076
0.007 0.006 0.004 0.006 0.006
7 6.754 1.847 -0.028 1.631 1.907 1.661 -0.076 -0.140 -0.077
0.007 0.006 0.004 0.006 0.006
8 6.744 1.847 -0.026 1.628 1.903 1.650 -0.076 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.698 1.822 -0.013 1.728 1.646 1.731 -0.086 -0.071 -0.087
0.006 0.005 0.003 0.005 0.007
10 6.752 1.846 -0.027 1.656 1.913 1.628 -0.079 -0.141 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.744 1.854 -0.029 1.666 1.888 1.621 -0.076 -0.136 -0.075
0.006 0.006 0.004 0.006 0.006
12 6.837 1.852 -0.042 1.854 1.703 1.755 -0.133 -0.088 -0.098
0.009 0.009 0.005 0.004 0.007
25 6.808 1.858 -0.042 1.760 1.759 1.750 -0.103 -0.109 -0.100
0.007 0.008 0.006 0.008 0.006
26 6.810 1.859 -0.043 1.757 1.765 1.751 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.815 1.858 -0.043 1.773 1.750 1.757 -0.106 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
28 6.811 1.858 -0.043 1.752 1.772 1.750 -0.101 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.831 1.859 -0.046 1.781 1.757 1.764 -0.109 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.805 1.858 -0.042 1.758 1.742 1.766 -0.102 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.758 1.767 1.750 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.819 1.858 -0.044 1.767 1.751 1.767 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.760 1.767 1.749 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.814 1.862 -0.044 1.772 1.732 1.770 -0.105 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
35 6.809 1.859 -0.043 1.757 1.763 1.752 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.814 1.858 -0.043 1.752 1.772 1.754 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.825 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
50 6.823 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
51 6.842 1.854 -0.044 1.779 1.765 1.774 -0.109 -0.104 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.772 1.762 1.771 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 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
56 6.828 1.855 -0.043 1.768 1.763 1.768 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.826 1.855 -0.043 1.766 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.837 1.856 -0.044 1.771 1.767 1.774 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.829 1.855 -0.043 1.768 1.766 1.768 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.840 1.855 -0.045 1.773 1.768 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 6.831 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 1.764 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 -0.041 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 1.766 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 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 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 1.769 -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 1.768 -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 1.786 -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 1.760 -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 1.731 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 11.157 0.340 0.238 1.963 1.977 1.967 1.978 1.957 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.225
14 11.126 0.303 0.260 1.955 1.974 1.960 1.973 1.947 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.234
15 11.160 0.359 0.229 1.966 1.976 1.968 1.979 1.962 0.008
0.008 0.009 0.007 0.008 0.233 0.234 0.212
16 11.140 0.310 0.258 1.954 1.975 1.965 1.974 1.952 0.010
0.008 0.010 0.009 0.010 0.231 0.236 0.237
17 11.175 0.330 0.262 1.973 1.971 1.969 1.979 1.968 0.007
0.008 0.008 0.006 0.006 0.237 0.236 0.214
18 11.180 0.371 0.230 1.960 1.982 1.969 1.977 1.970 0.007
0.006 0.009 0.008 0.008 0.196 0.235 0.252
19 11.138 0.314 0.253 1.951 1.975 1.963 1.973 1.957 0.010
0.009 0.011 0.009 0.011 0.235 0.236 0.232
20 11.169 0.327 0.263 1.969 1.977 1.970 1.975 1.971 0.006
0.007 0.008 0.007 0.007 0.231 0.237 0.214
21 11.133 0.312 0.252 1.949 1.975 1.963 1.973 1.959 0.010
0.009 0.011 0.009 0.011 0.233 0.235 0.232
22 11.196 0.328 0.299 1.975 1.976 1.965 1.972 1.976 0.005
0.007 0.008 0.008 0.006 0.210 0.233 0.228
23 11.128 0.307 0.257 1.952 1.973 1.961 1.973 1.951 0.011
0.009 0.011 0.010 0.011 0.233 0.235 0.232
24 11.148 0.319 0.250 1.964 1.974 1.966 1.976 1.951 0.009
0.008 0.010 0.008 0.009 0.232 0.236 0.236
37 11.172 0.341 0.234 1.975 1.979 1.973 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.233
38 11.168 0.334 0.238 1.972 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.232
39 11.142 0.287 0.262 1.975 1.979 1.970 1.979 1.973 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.232
40 11.172 0.344 0.233 1.972 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.164 0.318 0.247 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.230 0.229 0.233
42 11.171 0.342 0.234 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
43 11.168 0.336 0.237 1.974 1.979 1.971 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
44 11.167 0.328 0.242 1.975 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.232
45 11.162 0.321 0.246 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.229 0.226 0.235
46 11.155 0.293 0.261 1.974 1.979 1.971 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.232 0.232 0.233
47 11.169 0.335 0.238 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
48 11.157 0.295 0.263 1.973 1.979 1.970 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.232
61 11.166 0.322 0.242 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 11.167 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.232
63 11.166 0.321 0.243 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 11.166 0.318 0.245 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 0.322 0.242 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 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 11.169 0.333 0.236 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
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 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.230
70 11.171 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 0.228 0.231
71 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 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 0.228 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 0.320 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
88 11.169 0.320 0.245 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 0.228 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 0.229 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 1.975 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 0.229 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 0.200 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 2.018 0.698 0.030 0.217 0.217 0.234 0.071 0.066 0.076
0.104 0.067 0.079 0.059 0.101
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1275 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
0.47676586 0.42431366 0.37729235 1 1 O
0.48433090 0.91898334 0.37348255 1 2 O
0.98530083 0.16876387 0.37437697 1 3 O
0.98168078 0.67194689 0.37629168 1 4 O
0.65064279 0.17109415 0.37391569 1 5 O
0.65248243 0.67270846 0.37460824 1 6 O
0.81610821 0.42274969 0.37416855 1 7 O
0.81720733 0.92151428 0.37327624 1 8 O
0.15929300 0.42952653 0.38174824 1 9 O
0.15082638 0.91865054 0.37372780 1 10 O
0.31742278 0.16518006 0.37491638 1 11 O
0.30653719 0.64528900 0.38234215 1 12 O
0.64870581 0.33826730 0.36505915 2 13 Zn
0.65184462 0.83792850 0.36427623 2 14 Zn
0.97798094 0.33358696 0.36446749 2 15 Zn
0.98312587 0.83788200 0.36467882 2 16 Zn
0.32608515 0.32883015 0.36213690 2 17 Zn
0.31763343 0.83491151 0.36504675 2 18 Zn
0.48545411 0.08678693 0.36405450 2 19 Zn
0.49087921 0.58816853 0.36292557 2 20 Zn
0.15047553 0.08631939 0.36395642 2 21 Zn
0.13883049 0.60610922 0.35889852 2 22 Zn
0.81731767 0.08785717 0.36409990 2 23 Zn
0.81740151 0.58820237 0.36405098 2 24 Zn
0.64967103 0.32975452 0.32192014 1 25 O
0.65072008 0.82827619 0.32142832 1 26 O
0.98673931 0.33072119 0.32232605 1 27 O
0.98542749 0.82767654 0.32162027 1 28 O
0.31658627 0.33012711 0.32103221 1 29 O
0.31697254 0.82548598 0.32252506 1 30 O
0.48387115 0.08115346 0.32091199 1 31 O
0.48312086 0.58071053 0.32107603 1 32 O
0.15132219 0.08122839 0.32097479 1 33 O
0.15250459 0.57893388 0.31687758 1 34 O
0.81785579 0.08119814 0.32099804 1 35 O
0.81832738 0.58042053 0.32106963 1 36 O
0.81772420 0.41248992 0.30905750 2 37 Zn
0.81773879 0.91264653 0.30912096 2 38 Zn
0.15038192 0.40921019 0.30752343 2 39 Zn
0.15105283 0.91302716 0.30909640 2 40 Zn
0.48485532 0.41264976 0.30850206 2 41 Zn
0.48432734 0.91272050 0.30915940 2 42 Zn
0.65100656 0.16295302 0.30763257 2 43 Zn
0.65202791 0.66331122 0.30746917 2 44 Zn
0.31762445 0.16206734 0.30737878 2 45 Zn
0.32119479 0.66448087 0.30647799 2 46 Zn
0.98447022 0.16307739 0.30776093 2 47 Zn
0.98009660 0.66457118 0.30676558 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
0.26671484 0.52409908 0.40057812 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 -4.8977 D
Electric field for dipole correction = 0.000000 -0.000000 0.001354 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117978.8573 -117978.8126 -117978.8870 0.2296 -4.9055
Dipole moment in unit cell = -0.0000 0.0000 -49.8959 D
Electric field for dipole correction = 0.000000 -0.000000 0.013791 Ry/Bohr/e
siesta: 2 -118389.8597 -117969.9959 -117970.0942 5.8360 -2.9684
Dipole moment in unit cell = -0.0000 0.0000 -5.3633 D
Electric field for dipole correction = 0.000000 -0.000000 0.001482 Ry/Bohr/e
siesta: 3 -117978.7723 -117978.7921 -117978.9382 0.1383 -4.8884
Dipole moment in unit cell = -0.0000 0.0000 -5.5858 D
Electric field for dipole correction = 0.000000 -0.000000 0.001544 Ry/Bohr/e
siesta: 4 -117978.7552 -117978.7798 -117978.8633 0.1070 -4.8808
Dipole moment in unit cell = -0.0000 0.0000 -5.9217 D
Electric field for dipole correction = 0.000000 -0.000000 0.001637 Ry/Bohr/e
siesta: 5 -117978.7424 -117978.7584 -117978.8358 0.0637 -4.8731
Dipole moment in unit cell = -0.0000 0.0000 -6.0013 D
Electric field for dipole correction = 0.000000 -0.000000 0.001659 Ry/Bohr/e
siesta: 6 -117978.7383 -117978.7509 -117978.8237 0.0443 -4.8806
Dipole moment in unit cell = -0.0000 0.0000 -5.9511 D
Electric field for dipole correction = 0.000000 -0.000000 0.001645 Ry/Bohr/e
siesta: 7 -117978.7304 -117978.7430 -117978.8154 0.0298 -4.9231
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: 8 -117978.7298 -117978.7394 -117978.8143 0.0275 -4.9275
Dipole moment in unit cell = -0.0000 0.0000 -6.0799 D
Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e
siesta: 9 -117978.7302 -117978.7241 -117978.7994 0.0229 -4.9201
Dipole moment in unit cell = -0.0000 0.0000 -6.1080 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: 10 -117978.7300 -117978.7091 -117978.7823 0.0221 -4.9306
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: 11 -117978.7288 -117978.6927 -117978.7667 0.0110 -4.9129
Dipole moment in unit cell = -0.0000 0.0000 -6.0773 D
Electric field for dipole correction = 0.000000 -0.000000 0.001680 Ry/Bohr/e
siesta: 12 -117978.7288 -117978.6916 -117978.7657 0.0081 -4.9032
Dipole moment in unit cell = -0.0000 0.0000 -6.0827 D
Electric field for dipole correction = 0.000000 -0.000000 0.001681 Ry/Bohr/e
siesta: 13 -117978.7286 -117978.6816 -117978.7558 0.0042 -4.9088
Dipole moment in unit cell = -0.0000 0.0000 -6.0747 D
Electric field for dipole correction = 0.000000 -0.000000 0.001679 Ry/Bohr/e
siesta: 14 -117978.7285 -117978.6829 -117978.7571 0.0037 -4.9098
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: 15 -117978.7281 -117978.6880 -117978.7623 0.0024 -4.9144
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: 16 -117978.7282 -117978.6922 -117978.7667 0.0018 -4.9155
Dipole moment in unit cell = -0.0000 0.0000 -6.0214 D
Electric field for dipole correction = 0.000000 -0.000000 0.001664 Ry/Bohr/e
siesta: 17 -117978.7283 -117978.6942 -117978.7686 0.0013 -4.9138
Dipole moment in unit cell = -0.0000 0.0000 -6.0247 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 18 -117978.7282 -117978.7022 -117978.7765 0.0014 -4.9136
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: 19 -117978.7283 -117978.7039 -117978.7781 0.0014 -4.9125
Dipole moment in unit cell = -0.0000 0.0000 -6.0243 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 20 -117978.7283 -117978.7126 -117978.7869 0.0007 -4.9124
Dipole moment in unit cell = -0.0000 0.0000 -6.0255 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 21 -117978.7282 -117978.7136 -117978.7879 0.0006 -4.9120
Dipole moment in unit cell = -0.0000 0.0000 -6.0235 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 22 -117978.7282 -117978.7160 -117978.7902 0.0005 -4.9124
Dipole moment in unit cell = -0.0000 0.0000 -6.0230 D
Electric field for dipole correction = 0.000000 -0.000000 0.001665 Ry/Bohr/e
siesta: 23 -117978.7283 -117978.7169 -117978.7911 0.0005 -4.9124
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: E_KS(eV) = -117978.7179
siesta: Atomic forces (eV/Ang):
1 -0.916261 0.461759 0.765322
2 -0.204814 -0.223218 0.096363
3 -0.010541 0.115024 0.021707
4 0.254052 -0.139424 0.062419
5 -0.039209 0.002766 0.045631
6 -0.358065 -0.218570 0.018473
7 0.081131 -0.178124 0.029091
8 -0.003339 0.043964 0.093160
9 0.093995 0.060251 0.006539
10 0.228271 -0.226056 0.071898
11 0.027239 0.417697 -0.060672
12 0.866515 2.200268 -0.651140
13 0.282193 -0.045488 0.371179
14 -0.045065 -0.049547 0.092603
15 -0.025798 0.223973 0.464432
16 -0.003955 -0.004037 0.256773
17 -0.221724 -0.482919 0.303617
18 0.027371 0.537871 0.365457
19 -0.117748 -0.059847 0.103096
20 0.641622 0.029831 0.046360
21 0.086365 -0.062968 0.120114
22 -0.677728 -0.316278 -1.410334
23 0.039201 0.105303 0.060313
24 -0.031915 0.111323 0.150506
25 -0.032993 0.063216 0.213144
26 0.012586 0.045316 0.065880
27 -0.069842 -0.056658 0.128331
28 -0.055965 0.076999 0.138673
29 0.090380 -0.035597 0.191474
30 0.042422 -0.024052 0.284695
31 0.032184 -0.025374 0.094143
32 0.041052 0.042115 0.349413
33 -0.011311 -0.014432 0.085760
34 -0.129263 0.389461 1.580456
35 -0.007533 -0.000898 0.083896
36 -0.080911 0.034507 0.145322
37 -0.020542 -0.093463 0.168038
38 0.061608 0.013428 0.108732
39 -0.004536 0.058916 0.173555
40 0.047252 -0.109454 0.154408
41 0.014092 -0.052197 0.052150
42 -0.099651 -0.030324 0.146108
43 -0.006761 0.030945 0.129870
44 -0.052704 -0.126606 0.148106
45 0.025256 0.038218 0.129145
46 -0.059639 -0.089046 0.183916
47 -0.020076 0.025236 0.122647
48 0.046862 -0.093016 0.349590
49 0.023674 -0.019352 0.060750
50 0.007484 -0.030121 0.010612
51 0.000691 -0.057180 -0.692254
52 0.050057 -0.031781 0.064681
53 -0.024248 0.036226 -0.140273
54 -0.055283 -0.052057 0.085816
55 -0.005462 0.046276 0.013656
56 -0.025965 -0.020966 0.014979
57 0.010484 0.071668 -0.011438
58 -0.037464 0.028932 -0.500623
59 -0.010854 0.063031 -0.068137
60 0.064849 0.059521 -0.520506
61 -0.024072 -0.020193 0.032975
62 -0.021037 -0.030095 -0.031209
63 0.025337 -0.008840 0.019119
64 0.036560 -0.010415 -0.076731
65 0.007418 -0.021830 0.013857
66 -0.008666 0.004927 0.034803
67 0.017477 -0.044581 -0.162650
68 0.000136 0.047586 -0.152914
69 -0.042385 -0.037067 -0.161068
70 -0.014855 0.038276 -0.101728
71 0.027686 -0.038173 -0.113075
72 0.017214 0.039421 -0.090537
73 0.003775 0.007901 -0.027515
74 -0.000449 0.009994 -0.009269
75 -0.000883 0.006519 -0.019913
76 0.000389 0.008937 -0.001115
77 0.001654 0.007341 -0.021728
78 0.005156 0.007688 0.002171
79 0.000655 0.006571 0.025574
80 -0.001243 -0.010581 0.020305
81 0.003116 0.005083 0.015026
82 0.004223 -0.008025 0.017900
83 -0.001239 0.005729 0.020360
84 -0.001387 -0.010868 0.026099
85 -0.001296 0.033191 0.081316
86 -0.002554 0.039731 0.074687
87 -0.001467 0.037871 0.087396
88 -0.000717 0.040167 0.076456
89 0.000724 0.031109 0.090799
90 0.000311 0.037281 0.081981
91 -0.001214 -0.021492 -0.108765
92 -0.001041 -0.015549 -0.113152
93 -0.000351 -0.021169 -0.109923
94 0.000971 -0.016337 -0.111054
95 0.000695 -0.021471 -0.115211
96 -0.000501 -0.010517 -0.109851
97 -0.000007 0.022941 0.158168
98 0.000378 0.020088 0.161391
99 0.000376 0.023313 0.158051
100 0.001087 0.020671 0.161408
101 0.000156 0.021986 0.157685
102 0.000135 0.020354 0.160583
103 0.002428 -0.017004 0.018615
104 0.002233 -0.019727 0.018245
105 -0.001783 -0.016645 0.017002
106 -0.001163 -0.018787 0.016048
107 -0.000310 -0.014991 0.019220
108 0.000068 -0.017886 0.019722
109 0.000410 -0.169918 -0.169895
110 0.000913 -0.168545 -0.172160
111 -0.000337 -0.168988 -0.170196
112 -0.000231 -0.167726 -0.172316
113 -0.001133 -0.168071 -0.170872
114 -0.001577 -0.168559 -0.172191
115 -0.001067 0.068118 -0.203867
116 -0.001579 0.071185 -0.203907
117 -0.000163 0.068038 -0.202562
118 -0.000536 0.069000 -0.204600
119 0.000955 0.065569 -0.204782
120 0.000264 0.070584 -0.203439
121 -0.000273 0.067199 -0.341539
122 -0.000414 0.066131 -0.338674
123 0.000061 0.068225 -0.336111
124 0.000447 0.067091 -0.335445
125 0.000073 0.066710 -0.349333
126 0.000150 0.064694 -0.349891
127 -0.000045 -0.030041 -0.205483
128 -0.000024 -0.030627 -0.207786
129 0.000032 -0.030843 -0.210403
130 0.000003 -0.031052 -0.209958
131 0.000022 -0.028886 -0.197185
132 -0.000050 -0.029025 -0.196175
133 0.627818 -2.644420 -0.150462
----------------------------------------
Tot 0.387178 -0.466732 -0.562053
----------------------------------------
Max 2.644420
Res 0.259473 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.644420 constrained
Stress-tensor-Voigt (kbar): -21.27 -21.57 -14.16 -0.45 0.54 -0.55
(Free)E + p*V (eV/cell) -117915.9244
Target enthalpy (eV/cell) -117978.7921
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 6.722 1.864 -0.033 1.687 1.786 1.658 -0.080 -0.110 -0.078
0.006 0.006 0.004 0.005 0.007
2 6.752 1.847 -0.027 1.649 1.913 1.633 -0.079 -0.140 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.749 1.850 -0.028 1.645 1.906 1.638 -0.075 -0.139 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.754 1.866 -0.034 1.659 1.869 1.652 -0.080 -0.134 -0.074
0.006 0.007 0.005 0.006 0.006
5 6.740 1.848 -0.026 1.635 1.908 1.635 -0.075 -0.138 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.752 1.850 -0.029 1.632 1.893 1.666 -0.076 -0.137 -0.076
0.007 0.006 0.004 0.006 0.006
7 6.754 1.847 -0.028 1.631 1.908 1.661 -0.076 -0.141 -0.077
0.007 0.006 0.004 0.006 0.006
8 6.744 1.847 -0.026 1.628 1.904 1.649 -0.076 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.713 1.826 -0.017 1.737 1.647 1.741 -0.089 -0.072 -0.089
0.006 0.005 0.004 0.006 0.008
10 6.752 1.846 -0.027 1.656 1.913 1.628 -0.079 -0.141 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.744 1.854 -0.029 1.666 1.889 1.622 -0.076 -0.136 -0.074
0.006 0.006 0.004 0.006 0.006
12 6.812 1.849 -0.040 1.834 1.693 1.752 -0.126 -0.085 -0.098
0.009 0.009 0.005 0.004 0.007
25 6.808 1.858 -0.042 1.760 1.761 1.750 -0.103 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.811 1.859 -0.043 1.757 1.766 1.751 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.816 1.858 -0.043 1.773 1.751 1.757 -0.106 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.811 1.858 -0.043 1.752 1.773 1.750 -0.101 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.832 1.859 -0.046 1.782 1.758 1.765 -0.109 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.806 1.858 -0.042 1.758 1.744 1.766 -0.102 -0.105 -0.105
0.006 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.758 1.768 1.750 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.820 1.858 -0.044 1.767 1.753 1.767 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.759 1.768 1.749 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.815 1.862 -0.044 1.770 1.734 1.770 -0.104 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
35 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
36 6.814 1.858 -0.043 1.752 1.773 1.754 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.825 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
50 6.823 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
51 6.841 1.854 -0.044 1.778 1.766 1.773 -0.109 -0.104 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.771 1.762 1.770 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.824 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.828 1.855 -0.043 1.767 1.763 1.768 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.826 1.855 -0.043 1.766 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.836 1.856 -0.044 1.771 1.767 1.773 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.829 1.855 -0.043 1.768 1.765 1.768 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.840 1.855 -0.045 1.773 1.768 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 6.831 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 1.764 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 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 1.766 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 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 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 1.769 -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 1.768 -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 1.786 -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 1.787 -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 1.759 -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 1.760 -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 11.156 0.339 0.239 1.962 1.976 1.967 1.978 1.957 0.009
0.008 0.010 0.008 0.009 0.233 0.235 0.226
14 11.125 0.302 0.260 1.955 1.974 1.960 1.973 1.947 0.011
0.009 0.011 0.009 0.011 0.232 0.237 0.234
15 11.162 0.362 0.229 1.966 1.976 1.969 1.979 1.963 0.008
0.008 0.009 0.007 0.008 0.233 0.234 0.211
16 11.139 0.310 0.258 1.954 1.975 1.965 1.974 1.952 0.010
0.008 0.010 0.009 0.010 0.231 0.236 0.237
17 11.175 0.331 0.261 1.973 1.971 1.969 1.979 1.968 0.007
0.008 0.008 0.006 0.006 0.237 0.236 0.214
18 11.181 0.373 0.228 1.960 1.982 1.969 1.977 1.970 0.007
0.006 0.009 0.008 0.008 0.196 0.234 0.251
19 11.137 0.313 0.254 1.951 1.975 1.963 1.973 1.956 0.010
0.009 0.011 0.009 0.011 0.235 0.236 0.232
20 11.171 0.330 0.260 1.969 1.977 1.970 1.975 1.971 0.006
0.007 0.008 0.007 0.007 0.231 0.237 0.216
21 11.132 0.310 0.254 1.949 1.975 1.962 1.973 1.958 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.232
22 11.195 0.326 0.299 1.975 1.976 1.965 1.972 1.976 0.005
0.007 0.008 0.008 0.006 0.209 0.233 0.231
23 11.128 0.307 0.257 1.952 1.973 1.962 1.973 1.950 0.011
0.009 0.011 0.010 0.011 0.233 0.235 0.232
24 11.146 0.316 0.251 1.963 1.974 1.966 1.976 1.950 0.009
0.008 0.010 0.008 0.009 0.232 0.236 0.236
37 11.171 0.339 0.235 1.975 1.979 1.973 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.232
38 11.167 0.333 0.239 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 11.140 0.284 0.264 1.975 1.979 1.970 1.979 1.972 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.232
40 11.171 0.342 0.234 1.972 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.163 0.317 0.248 1.974 1.980 1.972 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.230 0.229 0.233
42 11.170 0.340 0.235 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
43 11.167 0.334 0.238 1.974 1.979 1.971 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
44 11.167 0.327 0.242 1.975 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.232
45 11.161 0.320 0.246 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.235
46 11.153 0.292 0.262 1.974 1.979 1.971 1.979 1.975 0.006
0.005 0.006 0.005 0.005 0.232 0.232 0.232
47 11.168 0.333 0.239 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
48 11.156 0.295 0.263 1.973 1.979 1.970 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.233 0.232 0.232
61 11.166 0.322 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 11.167 0.320 0.244 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 11.165 0.321 0.243 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 11.166 0.318 0.245 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 0.322 0.242 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.154 0.310 0.248 1.976 1.979 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.224 0.231
67 11.169 0.333 0.236 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
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 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.230
70 11.171 0.337 0.234 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
71 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 0.338 0.233 1.976 1.980 1.973 1.979 1.976 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 0.320 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
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 0.005
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 0.228 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 0.229 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 1.975 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 0.229 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 2.035 0.728 0.029 0.218 0.221 0.231 0.073 0.065 0.072
0.100 0.064 0.079 0.057 0.099
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0236
* Maximum dynamic memory allocated = 1279 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
0.47356709 0.42574690 0.37808775 1 1 O
0.48332799 0.91801822 0.37363246 1 2 O
0.98521997 0.16908618 0.37452631 1 3 O
0.98275867 0.67154257 0.37654423 1 4 O
0.65054712 0.17126155 0.37402489 1 5 O
0.65104437 0.67206160 0.37474291 1 6 O
0.81635242 0.42210313 0.37432216 1 7 O
0.81719343 0.92169764 0.37340732 1 8 O
0.15782168 0.42812873 0.38173593 1 9 O
0.15185813 0.91764275 0.37387061 1 10 O
0.31759534 0.16634309 0.37502360 1 11 O
0.30849075 0.64881094 0.38265724 1 12 O
0.64944388 0.33815584 0.36540846 2 13 Zn
0.65178396 0.83788746 0.36434753 2 14 Zn
0.97818978 0.33436118 0.36485873 2 15 Zn
0.98298726 0.83794907 0.36489181 2 16 Zn
0.32512981 0.32738842 0.36238187 2 17 Zn
0.31769598 0.83581314 0.36543084 2 18 Zn
0.48519469 0.08656166 0.36413336 2 19 Zn
0.49271168 0.58836174 0.36303853 2 20 Zn
0.15070767 0.08600702 0.36402856 2 21 Zn
0.13640216 0.60570474 0.35810156 2 22 Zn
0.81736074 0.08823998 0.36415070 2 23 Zn
0.81732145 0.58859667 0.36415732 2 24 Zn
0.64947449 0.33000044 0.32217709 1 25 O
0.65072750 0.82837380 0.32153147 1 26 O
0.98647852 0.33057784 0.32254459 1 27 O
0.98532378 0.82782741 0.32179695 1 28 O
0.31700940 0.32998693 0.32116678 1 29 O
0.31705508 0.82521007 0.32287930 1 30 O
0.48393398 0.08107845 0.32102274 1 31 O
0.48328305 0.58077866 0.32137607 1 32 O
0.15129341 0.08119664 0.32108000 1 33 O
0.15202590 0.58024270 0.31767252 1 34 O
0.81785559 0.08121241 0.32111237 1 35 O
0.81803822 0.58045982 0.32122784 1 36 O
0.81768518 0.41219580 0.30915838 2 37 Zn
0.81800468 0.91265392 0.30919249 2 38 Zn
0.15023705 0.40897016 0.30746661 2 39 Zn
0.15121163 0.91269462 0.30919151 2 40 Zn
0.48494900 0.41248599 0.30846155 2 41 Zn
0.48394496 0.91261459 0.30926016 2 42 Zn
0.65097434 0.16309471 0.30771008 2 43 Zn
0.65197668 0.66297169 0.30755170 2 44 Zn
0.31769224 0.16214104 0.30742682 2 45 Zn
0.32130424 0.66441213 0.30648132 2 46 Zn
0.98442485 0.16322754 0.30783056 2 47 Zn
0.97997002 0.66440454 0.30689957 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
0.27256077 0.52064557 0.39977264 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 -7.9090 D
Electric field for dipole correction = 0.000000 -0.000000 0.002186 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.4052 -117978.8199 -117978.8942 0.1623 -4.8483
Dipole moment in unit cell = 0.0000 -0.0000 10.9954 D
Electric field for dipole correction = -0.000000 0.000000 -0.003039 Ry/Bohr/e
siesta: 2 -118011.8130 -117977.0784 -117977.1494 1.1437 -3.0111
Dipole moment in unit cell = -0.0000 0.0000 -7.2252 D
Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e
siesta: 3 -117979.2869 -117978.8371 -117978.9545 0.0668 -4.9184
Dipole moment in unit cell = -0.0000 0.0000 -6.7692 D
Electric field for dipole correction = 0.000000 -0.000000 0.001871 Ry/Bohr/e
siesta: 4 -117979.2581 -117978.8466 -117978.9179 0.0605 -4.9466
Dipole moment in unit cell = -0.0000 0.0000 -6.7027 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 5 -117979.2536 -117978.8506 -117978.9253 0.0593 -4.9497
Dipole moment in unit cell = -0.0000 0.0000 -6.4882 D
Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e
siesta: 6 -117979.2347 -117978.8735 -117978.9483 0.0535 -4.9536
Dipole moment in unit cell = -0.0000 0.0000 -6.2442 D
Electric field for dipole correction = 0.000000 -0.000000 0.001726 Ry/Bohr/e
siesta: 7 -117979.2202 -117978.9094 -117978.9840 0.0436 -4.9467
Dipole moment in unit cell = -0.0000 0.0000 -6.2085 D
Electric field for dipole correction = 0.000000 -0.000000 0.001716 Ry/Bohr/e
siesta: 8 -117979.2143 -117978.9414 -117979.0177 0.0353 -4.9276
Dipole moment in unit cell = -0.0000 0.0000 -6.0870 D
Electric field for dipole correction = 0.000000 -0.000000 0.001682 Ry/Bohr/e
siesta: 9 -117979.2139 -117978.9646 -117979.0403 0.0287 -4.9226
Dipole moment in unit cell = -0.0000 0.0000 -6.1179 D
Electric field for dipole correction = 0.000000 -0.000000 0.001691 Ry/Bohr/e
siesta: 10 -117979.2154 -117978.9970 -117979.0736 0.0229 -4.9094
Dipole moment in unit cell = -0.0000 0.0000 -6.0848 D
Electric field for dipole correction = 0.000000 -0.000000 0.001682 Ry/Bohr/e
siesta: 11 -117979.2155 -117979.0176 -117979.0920 0.0196 -4.9107
Dipole moment in unit cell = -0.0000 0.0000 -6.0567 D
Electric field for dipole correction = 0.000000 -0.000000 0.001674 Ry/Bohr/e
siesta: 12 -117979.2150 -117979.1017 -117979.1760 0.0201 -4.9132
Dipole moment in unit cell = -0.0000 0.0000 -6.1074 D
Electric field for dipole correction = 0.000000 -0.000000 0.001688 Ry/Bohr/e
siesta: 13 -117979.2141 -117979.1257 -117979.2000 0.0174 -4.9183
Dipole moment in unit cell = -0.0000 0.0000 -6.1042 D
Electric field for dipole correction = 0.000000 -0.000000 0.001687 Ry/Bohr/e
siesta: 14 -117979.2135 -117979.1642 -117979.2382 0.0067 -4.9246
Dipole moment in unit cell = -0.0000 0.0000 -6.1259 D
Electric field for dipole correction = 0.000000 -0.000000 0.001693 Ry/Bohr/e
siesta: 15 -117979.2129 -117979.1697 -117979.2436 0.0063 -4.9272
Dipole moment in unit cell = -0.0000 0.0000 -6.1329 D
Electric field for dipole correction = 0.000000 -0.000000 0.001695 Ry/Bohr/e
siesta: 16 -117979.2123 -117979.1798 -117979.2539 0.0035 -4.9267
Dipole moment in unit cell = -0.0000 0.0000 -6.1458 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 17 -117979.2115 -117979.1863 -117979.2605 0.0047 -4.9282
Dipole moment in unit cell = -0.0000 0.0000 -6.1701 D
Electric field for dipole correction = 0.000000 -0.000000 0.001705 Ry/Bohr/e
siesta: 18 -117979.2106 -117979.1942 -117979.2686 0.0037 -4.9266
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: 19 -117979.2106 -117979.1957 -117979.2704 0.0035 -4.9265
Dipole moment in unit cell = -0.0000 0.0000 -6.1567 D
Electric field for dipole correction = 0.000000 -0.000000 0.001702 Ry/Bohr/e
siesta: 20 -117979.2107 -117979.1982 -117979.2730 0.0019 -4.9263
Dipole moment in unit cell = -0.0000 0.0000 -6.1588 D
Electric field for dipole correction = 0.000000 -0.000000 0.001702 Ry/Bohr/e
siesta: 21 -117979.2106 -117979.2004 -117979.2752 0.0016 -4.9262
Dipole moment in unit cell = -0.0000 0.0000 -6.1551 D
Electric field for dipole correction = 0.000000 -0.000000 0.001701 Ry/Bohr/e
siesta: 22 -117979.2106 -117979.2025 -117979.2772 0.0014 -4.9264
Dipole moment in unit cell = -0.0000 0.0000 -6.1537 D
Electric field for dipole correction = 0.000000 -0.000000 0.001701 Ry/Bohr/e
siesta: 23 -117979.2106 -117979.2043 -117979.2790 0.0010 -4.9263
Dipole moment in unit cell = -0.0000 0.0000 -6.1523 D
Electric field for dipole correction = 0.000000 -0.000000 0.001701 Ry/Bohr/e
siesta: 24 -117979.2106 -117979.2043 -117979.2791 0.0009 -4.9264
Dipole moment in unit cell = -0.0000 0.0000 -6.1501 D
Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e
siesta: 25 -117979.2106 -117979.2037 -117979.2784 0.0008 -4.9263
Dipole moment in unit cell = -0.0000 0.0000 -6.1483 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 26 -117979.2107 -117979.2036 -117979.2784 0.0008 -4.9263
Dipole moment in unit cell = -0.0000 0.0000 -6.1479 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 27 -117979.2106 -117979.2047 -117979.2794 0.0008 -4.9265
Dipole moment in unit cell = -0.0000 0.0000 -6.1478 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 28 -117979.2107 -117979.2048 -117979.2796 0.0008 -4.9267
Dipole moment in unit cell = -0.0000 0.0000 -6.1475 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 29 -117979.2107 -117979.2047 -117979.2795 0.0006 -4.9268
Dipole moment in unit cell = -0.0000 0.0000 -6.1481 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 30 -117979.2107 -117979.2051 -117979.2798 0.0006 -4.9268
Dipole moment in unit cell = -0.0000 0.0000 -6.1482 D
Electric field for dipole correction = 0.000000 -0.000000 0.001699 Ry/Bohr/e
siesta: 31 -117979.2107 -117979.2062 -117979.2810 0.0006 -4.9268
Dipole moment in unit cell = -0.0000 0.0000 -6.1491 D
Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e
siesta: 32 -117979.2107 -117979.2064 -117979.2812 0.0004 -4.9267
Dipole moment in unit cell = -0.0000 0.0000 -6.1495 D
Electric field for dipole correction = 0.000000 -0.000000 0.001700 Ry/Bohr/e
siesta: E_KS(eV) = -117979.2065
siesta: Atomic forces (eV/Ang):
1 -0.978216 0.477857 0.850581
2 0.109926 0.030047 0.114152
3 0.061170 0.060572 -0.008112
4 0.090925 -0.086089 0.016549
5 -0.097964 -0.058563 0.047762
6 0.092392 0.027189 0.100149
7 -0.028195 0.084527 0.051861
8 -0.037586 0.041067 0.088524
9 0.362482 0.332685 0.113085
10 -0.078131 0.035040 0.079610
11 -0.028161 0.027174 0.030449
12 0.280325 1.245330 -0.429539
13 0.077161 0.026046 0.308496
14 -0.057818 -0.079284 0.137247
15 0.090965 0.203485 0.529484
16 0.050352 -0.077129 0.322472
17 -0.168840 -0.057968 0.166810
18 0.001643 0.191645 0.259064
19 -0.083895 -0.094686 0.139902
20 0.273449 -0.034441 -0.027415
21 0.045034 -0.045346 0.167795
22 -0.284301 -0.173311 -0.635516
23 0.042642 0.030376 0.077265
24 0.022646 0.015256 0.251784
25 -0.041970 0.047126 0.201725
26 0.016664 0.017245 0.040911
27 -0.004379 -0.003558 0.097623
28 -0.037220 0.031180 0.106499
29 0.012751 0.041136 0.175828
30 0.030923 -0.026677 0.179426
31 0.021552 -0.021783 0.087837
32 -0.014412 -0.017331 0.207864
33 -0.000626 -0.030379 0.072005
34 0.002548 0.025207 0.931806
35 -0.013608 0.007500 0.061521
36 -0.034411 -0.001541 0.127418
37 -0.024572 -0.021518 0.150182
38 0.009608 0.017552 0.074627
39 0.025589 0.149018 0.309389
40 0.058780 -0.048068 0.129367
41 0.001352 0.012830 0.084331
42 -0.069019 -0.029696 0.108130
43 -0.001467 0.019889 0.113598
44 -0.063023 -0.030015 0.103594
45 0.012248 0.011062 0.111674
46 -0.020723 -0.069200 0.260076
47 -0.009067 0.001787 0.117915
48 -0.031079 -0.014979 0.239472
49 0.026185 -0.020176 0.109350
50 0.010939 -0.031824 0.039159
51 0.006229 -0.017021 -0.641586
52 0.054265 -0.041805 0.107921
53 -0.030561 0.044738 -0.137406
54 -0.063015 -0.058612 0.125290
55 -0.006567 0.054440 0.053101
56 -0.032546 -0.028516 0.053951
57 0.014178 0.079323 0.018508
58 -0.016510 0.009288 -0.399910
59 -0.012780 0.071391 -0.045710
60 0.045987 0.035982 -0.457604
61 -0.024430 -0.023532 0.035898
62 -0.026326 -0.030581 -0.029757
63 0.026610 -0.012737 0.022373
64 0.055719 -0.009415 -0.087710
65 0.006342 -0.024946 0.018710
66 -0.022110 0.018816 -0.000579
67 0.031682 -0.063050 -0.173806
68 0.001483 0.070659 -0.158136
69 -0.065853 -0.051350 -0.170235
70 -0.017448 0.046997 -0.099530
71 0.036546 -0.044499 -0.120097
72 0.018597 0.042835 -0.082168
73 0.003950 0.008477 -0.028761
74 0.001065 0.009782 -0.008023
75 -0.001503 0.006887 -0.020566
76 -0.003388 0.008865 0.005338
77 0.002175 0.007592 -0.022100
78 0.007445 0.005686 0.012864
79 -0.001985 0.010072 0.033396
80 -0.001534 -0.015278 0.024144
81 0.007353 0.008065 0.020591
82 0.005402 -0.010478 0.018307
83 -0.002670 0.007613 0.021641
84 -0.002025 -0.012042 0.025130
85 -0.002126 0.030533 0.081510
86 -0.005841 0.042482 0.072847
87 -0.001140 0.034567 0.087190
88 0.000748 0.042524 0.070853
89 0.001186 0.029669 0.091292
90 0.002032 0.039588 0.081683
91 -0.002059 -0.023419 -0.113893
92 -0.002316 -0.014445 -0.113191
93 -0.001648 -0.020808 -0.110502
94 0.000483 -0.015548 -0.110322
95 0.002811 -0.022532 -0.117643
96 0.001217 -0.009493 -0.109614
97 -0.000074 0.023732 0.158205
98 0.000063 0.019520 0.162521
99 0.000593 0.023940 0.157657
100 0.001809 0.020025 0.161898
101 0.000007 0.022383 0.156940
102 -0.000280 0.019736 0.160663
103 0.002639 -0.017077 0.018848
104 0.002367 -0.020091 0.017533
105 -0.002196 -0.016527 0.017849
106 -0.001541 -0.019173 0.015745
107 -0.000080 -0.014744 0.020423
108 0.000335 -0.018263 0.019568
109 0.000730 -0.170042 -0.169457
110 0.001311 -0.168300 -0.172509
111 -0.000545 -0.169111 -0.169791
112 -0.000469 -0.167395 -0.172963
113 -0.001244 -0.168305 -0.170361
114 -0.001713 -0.168499 -0.172145
115 -0.001433 0.067611 -0.203825
116 -0.001838 0.071791 -0.203585
117 0.000073 0.067544 -0.202279
118 -0.000358 0.069533 -0.204147
119 0.001085 0.065092 -0.204956
120 0.000353 0.071273 -0.203432
121 -0.000370 0.067365 -0.342109
122 -0.000545 0.065903 -0.339122
123 0.000091 0.068381 -0.336781
124 0.000500 0.066853 -0.335922
125 0.000136 0.066916 -0.349862
126 0.000233 0.064436 -0.350320
127 -0.000051 -0.029949 -0.205169
128 -0.000041 -0.030583 -0.207446
129 0.000033 -0.030767 -0.210102
130 0.000011 -0.031028 -0.209622
131 0.000025 -0.028782 -0.196866
132 -0.000039 -0.028973 -0.195841
133 0.840249 -2.009535 -1.015512
----------------------------------------
Tot 0.448518 -0.012078 -0.758798
----------------------------------------
Max 2.009535
Res 0.198740 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.009535 constrained
Stress-tensor-Voigt (kbar): -20.90 -20.84 -13.79 -0.44 0.29 -0.50
(Free)E + p*V (eV/cell) -117918.0457
Target enthalpy (eV/cell) -117979.2813
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 6.712 1.861 -0.031 1.692 1.770 1.654 -0.080 -0.104 -0.077
0.006 0.005 0.004 0.005 0.007
2 6.753 1.846 -0.027 1.654 1.910 1.633 -0.080 -0.140 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.746 1.850 -0.028 1.645 1.903 1.638 -0.075 -0.139 -0.076
0.006 0.006 0.004 0.006 0.007
4 6.753 1.867 -0.035 1.653 1.869 1.655 -0.079 -0.134 -0.074
0.006 0.007 0.005 0.006 0.006
5 6.742 1.848 -0.026 1.636 1.907 1.637 -0.074 -0.138 -0.076
0.006 0.006 0.004 0.006 0.007
6 6.757 1.850 -0.029 1.635 1.892 1.669 -0.077 -0.137 -0.075
0.007 0.006 0.004 0.006 0.006
7 6.757 1.846 -0.028 1.633 1.911 1.660 -0.077 -0.141 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.744 1.847 -0.026 1.629 1.902 1.649 -0.076 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.708 1.822 -0.014 1.734 1.652 1.735 -0.086 -0.072 -0.089
0.006 0.005 0.004 0.006 0.008
10 6.752 1.845 -0.027 1.659 1.910 1.628 -0.080 -0.140 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.750 1.854 -0.029 1.665 1.892 1.627 -0.075 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
12 6.778 1.837 -0.030 1.802 1.681 1.746 -0.117 -0.081 -0.092
0.009 0.009 0.005 0.004 0.007
25 6.807 1.858 -0.042 1.760 1.758 1.749 -0.103 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
26 6.809 1.859 -0.043 1.758 1.764 1.750 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.814 1.858 -0.043 1.772 1.751 1.755 -0.106 -0.107 -0.101
0.007 0.008 0.006 0.008 0.006
28 6.811 1.858 -0.042 1.753 1.772 1.750 -0.102 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.830 1.858 -0.046 1.780 1.758 1.764 -0.108 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.804 1.858 -0.042 1.758 1.743 1.764 -0.102 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.758 1.767 1.750 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.820 1.858 -0.044 1.768 1.751 1.766 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.812 1.859 -0.043 1.760 1.767 1.749 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.824 1.863 -0.047 1.780 1.731 1.776 -0.108 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
35 6.810 1.859 -0.043 1.757 1.762 1.753 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.815 1.858 -0.043 1.753 1.773 1.754 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.824 1.854 -0.042 1.767 1.759 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 1.770 1.755 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.842 1.854 -0.044 1.779 1.764 1.775 -0.109 -0.104 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.770 1.757 1.764 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.772 1.762 1.771 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.825 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
56 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
57 6.825 1.855 -0.043 1.766 1.761 1.768 -0.105 -0.107 -0.105
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 6.829 1.855 -0.043 1.767 1.765 1.768 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.839 1.855 -0.045 1.773 1.767 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
0.006 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 1.764 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 1.767 -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 1.763 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 1.769 -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 1.768 -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 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 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 1.769 -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 1.768 -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 1.786 -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 1.760 -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 1.731 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 11.159 0.345 0.236 1.964 1.977 1.968 1.979 1.958 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.223
14 11.126 0.304 0.259 1.955 1.974 1.960 1.973 1.948 0.011
0.009 0.011 0.009 0.011 0.232 0.236 0.234
15 11.158 0.355 0.230 1.966 1.976 1.968 1.979 1.962 0.008
0.008 0.009 0.007 0.008 0.233 0.234 0.212
16 11.140 0.312 0.257 1.954 1.975 1.965 1.974 1.952 0.010
0.008 0.010 0.009 0.010 0.231 0.236 0.236
17 11.168 0.319 0.269 1.974 1.971 1.969 1.979 1.967 0.007
0.008 0.008 0.006 0.006 0.235 0.236 0.213
18 11.168 0.356 0.235 1.958 1.981 1.968 1.976 1.968 0.008
0.006 0.009 0.009 0.009 0.199 0.235 0.250
19 11.140 0.317 0.251 1.951 1.975 1.964 1.973 1.958 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.232
20 11.161 0.316 0.269 1.968 1.977 1.970 1.975 1.971 0.006
0.007 0.008 0.007 0.007 0.229 0.236 0.216
21 11.136 0.315 0.251 1.950 1.975 1.963 1.974 1.960 0.010
0.009 0.011 0.009 0.011 0.233 0.235 0.232
22 11.186 0.323 0.300 1.975 1.976 1.964 1.971 1.977 0.005
0.007 0.008 0.008 0.006 0.208 0.229 0.229
23 11.128 0.308 0.257 1.953 1.973 1.961 1.973 1.951 0.011
0.009 0.011 0.009 0.011 0.233 0.235 0.232
24 11.152 0.322 0.248 1.965 1.974 1.967 1.976 1.951 0.009
0.008 0.010 0.008 0.009 0.232 0.235 0.236
37 11.174 0.344 0.232 1.975 1.979 1.973 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.233
38 11.168 0.335 0.238 1.972 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.232
39 11.147 0.295 0.258 1.975 1.979 1.970 1.979 1.973 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.233
40 11.174 0.347 0.231 1.972 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.165 0.321 0.245 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.230 0.229 0.234
42 11.172 0.344 0.233 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
43 11.169 0.338 0.235 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
44 11.168 0.329 0.241 1.975 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.232
45 11.163 0.322 0.245 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.226 0.235
46 11.155 0.297 0.259 1.975 1.979 1.971 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.231 0.232
47 11.170 0.336 0.237 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
48 11.158 0.296 0.262 1.974 1.979 1.970 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.233 0.233 0.231
61 11.166 0.322 0.242 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 11.168 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
63 11.166 0.321 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 11.166 0.318 0.245 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 0.322 0.242 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.155 0.311 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.225 0.232
67 11.169 0.333 0.236 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
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 0.337 0.234 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
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 0.228 0.231
71 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
72 11.171 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 0.228 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 0.320 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
88 11.170 0.320 0.245 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 1.978 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 0.229 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 0.200 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 2.070 0.723 0.027 0.221 0.222 0.236 0.081 0.062 0.078
0.106 0.072 0.078 0.061 0.104
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1283 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
0.46844906 0.42804008 0.37936037 1 1 O
0.48172332 0.91647404 0.37387231 1 2 O
0.98509058 0.16960186 0.37476524 1 3 O
0.98448331 0.67089567 0.37694832 1 4 O
0.65039405 0.17152939 0.37419960 1 5 O
0.64874347 0.67102661 0.37495837 1 6 O
0.81674316 0.42106863 0.37456795 1 7 O
0.81717118 0.92199100 0.37361704 1 8 O
0.15546757 0.42589225 0.38171623 1 9 O
0.15350892 0.91603028 0.37409909 1 10 O
0.31787143 0.16820395 0.37519514 1 11 O
0.31161645 0.65444606 0.38316138 1 12 O
0.65062480 0.33797750 0.36596736 2 13 Zn
0.65168690 0.83782180 0.36446161 2 14 Zn
0.97852393 0.33559993 0.36548472 2 15 Zn
0.98276547 0.83805638 0.36523259 2 16 Zn
0.32360128 0.32508165 0.36277381 2 17 Zn
0.31779606 0.83725574 0.36604538 2 18 Zn
0.48477962 0.08620124 0.36425953 2 19 Zn
0.49564364 0.58867086 0.36321927 2 20 Zn
0.15107910 0.08550722 0.36414399 2 21 Zn
0.13251684 0.60505756 0.35682642 2 22 Zn
0.81742965 0.08885250 0.36423199 2 23 Zn
0.81719337 0.58922756 0.36432747 2 24 Zn
0.64916002 0.33039392 0.32258823 1 25 O
0.65073936 0.82852998 0.32169651 1 26 O
0.98606126 0.33034848 0.32289426 1 27 O
0.98515785 0.82806880 0.32207963 1 28 O
0.31768640 0.32976264 0.32138210 1 29 O
0.31718713 0.82476861 0.32344607 1 30 O
0.48403452 0.08095842 0.32119994 1 31 O
0.48354257 0.58088768 0.32185612 1 32 O
0.15124737 0.08114584 0.32124832 1 33 O
0.15126000 0.58233681 0.31894442 1 34 O
0.81785528 0.08123524 0.32129529 1 35 O
0.81757557 0.58052270 0.32148098 1 36 O
0.81762275 0.41172520 0.30931979 2 37 Zn
0.81843010 0.91266574 0.30930693 2 38 Zn
0.15000525 0.40858610 0.30737569 2 39 Zn
0.15146572 0.91216257 0.30934368 2 40 Zn
0.48509889 0.41222395 0.30839673 2 41 Zn
0.48333314 0.91244514 0.30942139 2 42 Zn
0.65092278 0.16332142 0.30783410 2 43 Zn
0.65189471 0.66242845 0.30768377 2 44 Zn
0.31780069 0.16225896 0.30750369 2 45 Zn
0.32147937 0.66430214 0.30648664 2 46 Zn
0.98435225 0.16346778 0.30794197 2 47 Zn
0.97976750 0.66413793 0.30711395 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
0.28191426 0.51511994 0.39848388 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 -8.5552 D
Electric field for dipole correction = 0.000000 -0.000000 0.002365 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.9423 -117979.1910 -117979.2657 0.2903 -4.8390
Dipole moment in unit cell = 0.0000 -0.0000 12.2452 D
Electric field for dipole correction = -0.000000 0.000000 -0.003385 Ry/Bohr/e
siesta: 2 -118020.8582 -117975.9178 -117975.9869 1.9307 -2.8530
Dipole moment in unit cell = -0.0000 0.0000 -7.7778 D
Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e
siesta: 3 -117979.7441 -117979.2079 -117979.3329 0.1334 -4.9457
Dipole moment in unit cell = -0.0000 0.0000 -7.3571 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: 4 -117979.7073 -117979.2137 -117979.2873 0.1055 -4.9746
Dipole moment in unit cell = -0.0000 0.0000 -7.1539 D
Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e
siesta: 5 -117979.6948 -117979.2183 -117979.2966 0.1014 -4.9878
Dipole moment in unit cell = -0.0000 0.0000 -6.9719 D
Electric field for dipole correction = 0.000000 -0.000000 0.001927 Ry/Bohr/e
siesta: 6 -117979.6623 -117979.2352 -117979.3138 0.0958 -4.9977
Dipole moment in unit cell = -0.0000 0.0000 -6.6227 D
Electric field for dipole correction = 0.000000 -0.000000 0.001831 Ry/Bohr/e
siesta: 7 -117979.6336 -117979.2626 -117979.3388 0.0830 -5.0027
Dipole moment in unit cell = -0.0000 0.0000 -6.6009 D
Electric field for dipole correction = 0.000000 -0.000000 0.001824 Ry/Bohr/e
siesta: 8 -117979.6194 -117979.2807 -117979.3594 0.0760 -4.9893
Dipole moment in unit cell = -0.0000 0.0000 -6.4461 D
Electric field for dipole correction = 0.000000 -0.000000 0.001782 Ry/Bohr/e
siesta: 9 -117979.6109 -117979.3040 -117979.3815 0.0627 -4.9748
Dipole moment in unit cell = -0.0000 0.0000 -6.4429 D
Electric field for dipole correction = 0.000000 -0.000000 0.001781 Ry/Bohr/e
siesta: 10 -117979.6083 -117979.3487 -117979.4281 0.0413 -4.9295
Dipole moment in unit cell = -0.0000 0.0000 -6.4331 D
Electric field for dipole correction = 0.000000 -0.000000 0.001778 Ry/Bohr/e
siesta: 11 -117979.6100 -117979.3687 -117979.4457 0.0332 -4.9191
Dipole moment in unit cell = -0.0000 0.0000 -6.3989 D
Electric field for dipole correction = 0.000000 -0.000000 0.001769 Ry/Bohr/e
siesta: 12 -117979.6119 -117979.3863 -117979.4615 0.0388 -4.9177
Dipole moment in unit cell = -0.0000 0.0000 -6.3789 D
Electric field for dipole correction = 0.000000 -0.000000 0.001763 Ry/Bohr/e
siesta: 13 -117979.6100 -117979.4243 -117979.4983 0.0413 -4.9198
Dipole moment in unit cell = -0.0000 0.0000 -6.3533 D
Electric field for dipole correction = 0.000000 -0.000000 0.001756 Ry/Bohr/e
siesta: 14 -117979.6076 -117979.4682 -117979.5425 0.0447 -4.9396
Dipole moment in unit cell = -0.0000 0.0000 -6.3764 D
Electric field for dipole correction = 0.000000 -0.000000 0.001762 Ry/Bohr/e
siesta: 15 -117979.6041 -117979.4889 -117979.5637 0.0319 -4.9514
Dipole moment in unit cell = -0.0000 0.0000 -6.3951 D
Electric field for dipole correction = 0.000000 -0.000000 0.001768 Ry/Bohr/e
siesta: 16 -117979.6022 -117979.5041 -117979.5780 0.0233 -4.9587
Dipole moment in unit cell = -0.0000 0.0000 -6.4101 D
Electric field for dipole correction = 0.000000 -0.000000 0.001772 Ry/Bohr/e
siesta: 17 -117979.6016 -117979.5118 -117979.5860 0.0195 -4.9617
Dipole moment in unit cell = -0.0000 0.0000 -6.4436 D
Electric field for dipole correction = 0.000000 -0.000000 0.001781 Ry/Bohr/e
siesta: 18 -117979.5996 -117979.5289 -117979.6031 0.0117 -4.9633
Dipole moment in unit cell = -0.0000 0.0000 -6.4582 D
Electric field for dipole correction = 0.000000 -0.000000 0.001785 Ry/Bohr/e
siesta: 19 -117979.5986 -117979.5376 -117979.6121 0.0117 -4.9615
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: 20 -117979.5974 -117979.5495 -117979.6244 0.0099 -4.9586
Dipole moment in unit cell = -0.0000 0.0000 -6.5222 D
Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e
siesta: 21 -117979.5969 -117979.5525 -117979.6276 0.0077 -4.9592
Dipole moment in unit cell = -0.0000 0.0000 -6.5300 D
Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e
siesta: 22 -117979.5968 -117979.5536 -117979.6289 0.0070 -4.9595
Dipole moment in unit cell = -0.0000 0.0000 -6.4972 D
Electric field for dipole correction = 0.000000 -0.000000 0.001796 Ry/Bohr/e
siesta: 23 -117979.5969 -117979.5704 -117979.6456 0.0039 -4.9595
Dipole moment in unit cell = -0.0000 0.0000 -6.4871 D
Electric field for dipole correction = 0.000000 -0.000000 0.001793 Ry/Bohr/e
siesta: 24 -117979.5969 -117979.5717 -117979.6471 0.0035 -4.9598
Dipole moment in unit cell = -0.0000 0.0000 -6.4805 D
Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e
siesta: 25 -117979.5968 -117979.5728 -117979.6483 0.0032 -4.9603
Dipole moment in unit cell = -0.0000 0.0000 -6.4776 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 26 -117979.5968 -117979.5743 -117979.6498 0.0032 -4.9600
Dipole moment in unit cell = -0.0000 0.0000 -6.4761 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 27 -117979.5969 -117979.5763 -117979.6518 0.0032 -4.9583
Dipole moment in unit cell = -0.0000 0.0000 -6.4755 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 28 -117979.5969 -117979.5764 -117979.6518 0.0031 -4.9580
Dipole moment in unit cell = -0.0000 0.0000 -6.4768 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 29 -117979.5968 -117979.5789 -117979.6543 0.0025 -4.9574
Dipole moment in unit cell = -0.0000 0.0000 -6.4786 D
Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e
siesta: 30 -117979.5969 -117979.5809 -117979.6564 0.0022 -4.9573
Dipole moment in unit cell = -0.0000 0.0000 -6.4792 D
Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e
siesta: 31 -117979.5968 -117979.5822 -117979.6577 0.0019 -4.9573
Dipole moment in unit cell = -0.0000 0.0000 -6.4749 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 32 -117979.5969 -117979.5888 -117979.6643 0.0013 -4.9589
Dipole moment in unit cell = -0.0000 0.0000 -6.4763 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 33 -117979.5969 -117979.5888 -117979.6642 0.0011 -4.9591
Dipole moment in unit cell = -0.0000 0.0000 -6.4779 D
Electric field for dipole correction = 0.000000 -0.000000 0.001791 Ry/Bohr/e
siesta: 34 -117979.5969 -117979.5886 -117979.6640 0.0010 -4.9592
Dipole moment in unit cell = -0.0000 0.0000 -6.4771 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 35 -117979.5969 -117979.5907 -117979.6660 0.0010 -4.9595
Dipole moment in unit cell = -0.0000 0.0000 -6.4765 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 36 -117979.5969 -117979.5913 -117979.6666 0.0010 -4.9595
Dipole moment in unit cell = -0.0000 0.0000 -6.4771 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 37 -117979.5969 -117979.5935 -117979.6689 0.0008 -4.9597
Dipole moment in unit cell = -0.0000 0.0000 -6.4773 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 38 -117979.5968 -117979.5937 -117979.6690 0.0007 -4.9597
Dipole moment in unit cell = -0.0000 0.0000 -6.4748 D
Electric field for dipole correction = 0.000000 -0.000000 0.001790 Ry/Bohr/e
siesta: 39 -117979.5969 -117979.5966 -117979.6720 0.0006 -4.9592
Dipole moment in unit cell = -0.0000 0.0000 -6.4737 D
Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e
siesta: 40 -117979.5969 -117979.5966 -117979.6720 0.0006 -4.9592
Dipole moment in unit cell = -0.0000 0.0000 -6.4714 D
Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e
siesta: 41 -117979.5970 -117979.5967 -117979.6721 0.0003 -4.9590
Dipole moment in unit cell = -0.0000 0.0000 -6.4710 D
Electric field for dipole correction = 0.000000 -0.000000 0.001789 Ry/Bohr/e
siesta: E_KS(eV) = -117979.5971
siesta: Atomic forces (eV/Ang):
1 -1.278553 0.559434 1.023519
2 0.653962 0.438568 0.133790
3 0.160717 -0.034869 -0.043862
4 -0.138283 -0.014797 -0.046109
5 -0.189273 -0.156934 0.050133
6 0.927969 0.490160 0.280785
7 -0.214803 0.504169 0.102099
8 -0.091743 0.038059 0.070510
9 0.813684 0.656353 0.283702
10 -0.613166 0.451518 0.087176
11 -0.098328 -0.725884 0.223626
12 -0.214296 -0.354477 -0.101164
13 -0.185619 0.078794 0.072414
14 -0.080735 -0.118437 0.212927
15 0.303179 0.090079 0.353372
16 0.145138 -0.187404 0.355582
17 -0.216255 0.463158 -0.077441
18 -0.033981 -0.533288 0.004476
19 -0.022493 -0.136345 0.217773
20 -0.670926 -0.202879 -0.179822
21 -0.023451 -0.026137 0.257312
22 -0.210231 0.128143 1.599670
23 0.050975 -0.090528 0.120121
24 0.095578 -0.110223 0.449134
25 -0.046332 0.015513 0.191448
26 0.023112 -0.024063 -0.003007
27 0.104911 0.085679 0.059022
28 -0.006770 -0.046376 0.059311
29 -0.107099 0.158545 0.141489
30 -0.000933 -0.031092 0.004541
31 0.004192 -0.014809 0.076318
32 -0.098157 -0.115409 -0.052925
33 0.015717 -0.054937 0.049938
34 0.309054 -0.546066 -0.796317
35 -0.023878 0.021188 0.022458
36 0.044473 -0.055260 0.092305
37 -0.027830 0.056960 0.105176
38 -0.080307 0.013151 0.012845
39 0.067818 0.210379 0.540091
40 0.079591 0.032149 0.086527
41 -0.017042 0.114112 0.166541
42 -0.021185 -0.044368 0.041578
43 0.002493 0.019196 0.112976
44 -0.104777 0.123603 0.043395
45 -0.008452 -0.045206 0.088013
46 0.026251 -0.028551 0.398407
47 0.009062 -0.037879 0.128301
48 -0.156473 0.115779 0.031413
49 0.030475 -0.020098 0.185436
50 0.017009 -0.035028 0.084531
51 0.014678 0.043694 -0.565909
52 0.060436 -0.058654 0.175582
53 -0.041221 0.058565 -0.134191
54 -0.075332 -0.069177 0.186596
55 -0.008716 0.067420 0.114364
56 -0.042399 -0.041412 0.115419
57 0.020266 0.091787 0.064760
58 0.015575 -0.021691 -0.241798
59 -0.016192 0.085594 -0.011082
60 0.016846 -0.000407 -0.357226
61 -0.025021 -0.028528 0.040365
62 -0.035611 -0.031667 -0.029096
63 0.028657 -0.018961 0.027250
64 0.086926 -0.008105 -0.105952
65 0.004685 -0.029435 0.025800
66 -0.043063 0.040835 -0.056312
67 0.055350 -0.093430 -0.192701
68 0.003866 0.108707 -0.167172
69 -0.104154 -0.075309 -0.186025
70 -0.021673 0.062765 -0.097373
71 0.050559 -0.055502 -0.131902
72 0.020485 0.048748 -0.068783
73 0.004268 0.009716 -0.029859
74 0.003726 0.009220 -0.004309
75 -0.002535 0.007728 -0.020648
76 -0.009628 0.008604 0.017298
77 0.002946 0.008183 -0.021671
78 0.011052 0.002318 0.032232
79 -0.006316 0.016149 0.047633
80 -0.002223 -0.022990 0.031495
81 0.014151 0.013253 0.031217
82 0.007350 -0.014898 0.020319
83 -0.004956 0.010968 0.025146
84 -0.003089 -0.014129 0.024585
85 -0.003421 0.025739 0.080535
86 -0.011247 0.047239 0.068124
87 -0.000595 0.028748 0.085578
88 0.003269 0.046696 0.060197
89 0.001899 0.027018 0.090822
90 0.004792 0.043697 0.079750
91 -0.003375 -0.026554 -0.124048
92 -0.004321 -0.012598 -0.114642
93 -0.003858 -0.020119 -0.113188
94 -0.000426 -0.014249 -0.110438
95 0.006308 -0.024164 -0.123226
96 0.004073 -0.007793 -0.110529
97 -0.000168 0.025152 0.159486
98 -0.000444 0.018520 0.165676
99 0.000982 0.025177 0.158286
100 0.002897 0.018908 0.164034
101 -0.000229 0.023219 0.156920
102 -0.000878 0.018727 0.162035
103 0.003041 -0.017126 0.020338
104 0.002619 -0.020650 0.017267
105 -0.002937 -0.016290 0.020318
106 -0.002186 -0.019748 0.016153
107 0.000301 -0.014347 0.023563
108 0.000772 -0.018850 0.020274
109 0.001263 -0.170125 -0.169277
110 0.001936 -0.167696 -0.173667
111 -0.000858 -0.169182 -0.169663
112 -0.000851 -0.166623 -0.174632
113 -0.001476 -0.168557 -0.170071
114 -0.001947 -0.168196 -0.172684
115 -0.002045 0.066438 -0.204414
116 -0.002243 0.072580 -0.203625
117 0.000439 0.066365 -0.202451
118 -0.000094 0.070212 -0.203944
119 0.001322 0.063967 -0.205873
120 0.000493 0.072201 -0.203967
121 -0.000533 0.067688 -0.342141
122 -0.000711 0.065532 -0.338926
123 0.000144 0.068666 -0.336917
124 0.000564 0.066472 -0.335768
125 0.000249 0.067288 -0.349794
126 0.000344 0.064045 -0.350088
127 -0.000063 -0.029880 -0.205216
128 -0.000071 -0.030606 -0.207451
129 0.000036 -0.030725 -0.210168
130 0.000026 -0.031082 -0.209629
131 0.000030 -0.028696 -0.196899
132 -0.000021 -0.028980 -0.195859
133 0.937829 -0.959854 -2.040343
----------------------------------------
Tot -0.185690 -0.019094 -0.842593
----------------------------------------
Max 2.040343
Res 0.240551 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.040343 constrained
Stress-tensor-Voigt (kbar): -20.55 -19.86 -13.86 -0.46 -0.12 -0.39
(Free)E + p*V (eV/cell) -117919.8258
Target enthalpy (eV/cell) -117979.6725
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 6.704 1.852 -0.027 1.701 1.752 1.653 -0.082 -0.095 -0.078
0.006 0.005 0.004 0.005 0.007
2 6.754 1.845 -0.027 1.662 1.904 1.632 -0.081 -0.139 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.741 1.850 -0.027 1.644 1.895 1.639 -0.075 -0.138 -0.076
0.006 0.006 0.004 0.006 0.006
4 6.748 1.869 -0.035 1.644 1.864 1.659 -0.078 -0.133 -0.074
0.006 0.007 0.006 0.006 0.006
5 6.744 1.847 -0.026 1.638 1.905 1.641 -0.074 -0.138 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.763 1.849 -0.029 1.640 1.890 1.672 -0.078 -0.136 -0.074
0.007 0.006 0.004 0.006 0.006
7 6.762 1.845 -0.028 1.638 1.915 1.658 -0.079 -0.142 -0.074
0.007 0.006 0.004 0.006 0.006
8 6.742 1.847 -0.026 1.631 1.899 1.649 -0.076 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.699 1.815 -0.010 1.727 1.664 1.717 -0.083 -0.072 -0.087
0.006 0.005 0.003 0.006 0.007
10 6.753 1.845 -0.027 1.663 1.906 1.628 -0.081 -0.139 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.759 1.852 -0.030 1.663 1.897 1.635 -0.072 -0.137 -0.080
0.006 0.006 0.005 0.006 0.007
12 6.725 1.822 -0.016 1.740 1.671 1.739 -0.098 -0.076 -0.086
0.008 0.008 0.004 0.003 0.006
25 6.804 1.857 -0.041 1.761 1.753 1.749 -0.103 -0.108 -0.099
0.007 0.008 0.006 0.008 0.006
26 6.807 1.859 -0.042 1.759 1.760 1.749 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.810 1.858 -0.042 1.769 1.751 1.753 -0.105 -0.107 -0.100
0.007 0.008 0.006 0.008 0.006
28 6.810 1.858 -0.042 1.754 1.770 1.749 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.827 1.858 -0.045 1.777 1.758 1.762 -0.107 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.800 1.858 -0.041 1.758 1.740 1.761 -0.102 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.759 1.767 1.750 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.818 1.858 -0.044 1.770 1.749 1.766 -0.106 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.811 1.859 -0.043 1.760 1.765 1.749 -0.103 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.841 1.865 -0.050 1.797 1.726 1.786 -0.115 -0.094 -0.112
0.008 0.008 0.007 0.008 0.007
35 6.809 1.859 -0.043 1.759 1.759 1.754 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.815 1.858 -0.043 1.755 1.772 1.753 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.767 1.759 1.765 -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 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.842 1.854 -0.045 1.780 1.761 1.777 -0.110 -0.103 -0.110
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.769 1.756 1.764 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.772 1.761 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -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 6.825 1.855 -0.043 1.765 1.762 1.767 -0.104 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.826 1.855 -0.043 1.767 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.825 1.855 -0.043 1.765 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.833 1.855 -0.044 1.771 1.765 1.771 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.828 1.855 -0.043 1.767 1.766 1.767 -0.105 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.839 1.855 -0.045 1.774 1.763 1.776 -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 -0.108 -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 1.855 -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 1.766 1.748 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 1.747 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 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.041 1.766 1.748 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 1.786 -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 1.787 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 1.788 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 1.735 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 1.730 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 11.161 0.351 0.232 1.966 1.978 1.969 1.980 1.959 0.009
0.008 0.009 0.007 0.009 0.233 0.234 0.218
14 11.127 0.307 0.256 1.956 1.975 1.960 1.973 1.949 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.233
15 11.151 0.344 0.233 1.966 1.976 1.968 1.979 1.961 0.008
0.008 0.010 0.007 0.009 0.233 0.235 0.214
16 11.141 0.315 0.255 1.955 1.976 1.965 1.974 1.951 0.010
0.008 0.011 0.009 0.010 0.232 0.234 0.236
17 11.154 0.300 0.282 1.974 1.970 1.970 1.980 1.965 0.007
0.008 0.008 0.006 0.005 0.232 0.236 0.212
18 11.146 0.329 0.247 1.955 1.980 1.965 1.975 1.964 0.008
0.007 0.010 0.009 0.009 0.204 0.237 0.247
19 11.143 0.322 0.248 1.952 1.975 1.965 1.974 1.960 0.010
0.008 0.010 0.009 0.010 0.234 0.234 0.232
20 11.146 0.293 0.285 1.965 1.976 1.969 1.974 1.971 0.005
0.007 0.008 0.007 0.007 0.225 0.236 0.217
21 11.142 0.323 0.246 1.951 1.975 1.964 1.974 1.961 0.010
0.009 0.011 0.009 0.010 0.233 0.234 0.232
22 11.170 0.314 0.309 1.975 1.975 1.957 1.969 1.978 0.004
0.008 0.009 0.008 0.006 0.208 0.224 0.228
23 11.128 0.308 0.256 1.953 1.973 1.961 1.973 1.952 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.233
24 11.160 0.331 0.244 1.967 1.975 1.968 1.976 1.952 0.009
0.008 0.010 0.007 0.009 0.233 0.234 0.237
37 11.179 0.352 0.228 1.975 1.980 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.234
38 11.169 0.338 0.236 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.233 0.225 0.232
39 11.158 0.313 0.249 1.976 1.979 1.971 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.226 0.229 0.235
40 11.179 0.355 0.227 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
41 11.170 0.327 0.242 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.231 0.229 0.235
42 11.176 0.350 0.230 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
43 11.173 0.345 0.232 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.234
44 11.170 0.333 0.239 1.975 1.979 1.973 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.233
45 11.166 0.326 0.242 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.226 0.235
46 11.159 0.306 0.254 1.976 1.978 1.971 1.978 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.230 0.231
47 11.172 0.340 0.234 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
48 11.162 0.297 0.262 1.974 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.234 0.234 0.230
61 11.166 0.323 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 11.168 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 0.230 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 0.229 0.232
64 11.167 0.318 0.245 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 0.323 0.242 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.157 0.312 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.226 0.232
67 11.169 0.333 0.236 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 0.340 0.233 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 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 0.006 0.005 0.006 0.231 0.230 0.229
70 11.172 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 0.228 0.231
71 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 0.231 0.229 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 0.245 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 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.371 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 1.978 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 1.977 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 0.200 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 0.201 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 0.721 0.024 0.224 0.229 0.239 0.095 0.057 0.088
0.116 0.084 0.077 0.067 0.112
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1286 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
0.46283714 0.43055456 0.38075581 1 1 O
0.47996381 0.91478085 0.37413532 1 2 O
0.98494870 0.17016731 0.37502724 1 3 O
0.98637437 0.67018634 0.37739139 1 4 O
0.65022620 0.17182307 0.37439118 1 5 O
0.64622052 0.66989175 0.37519463 1 6 O
0.81717161 0.41993429 0.37483745 1 7 O
0.81714679 0.92231267 0.37384700 1 8 O
0.15288629 0.42343995 0.38169463 1 9 O
0.15531901 0.91426222 0.37434963 1 10 O
0.31817417 0.17024438 0.37538324 1 11 O
0.31504377 0.66062496 0.38371418 1 12 O
0.65191967 0.33778195 0.36658020 2 13 Zn
0.65158048 0.83774980 0.36458670 2 14 Zn
0.97889032 0.33695823 0.36617112 2 15 Zn
0.98252228 0.83817405 0.36560626 2 16 Zn
0.32192524 0.32255228 0.36320358 2 17 Zn
0.31790580 0.83883755 0.36671923 2 18 Zn
0.48432449 0.08580603 0.36439787 2 19 Zn
0.49885854 0.58900981 0.36341745 2 20 Zn
0.15148637 0.08495919 0.36427056 2 21 Zn
0.12825658 0.60434793 0.35542823 2 22 Zn
0.81750521 0.08952411 0.36432113 2 23 Zn
0.81705292 0.58991933 0.36451403 2 24 Zn
0.64881520 0.33082536 0.32303903 1 25 O
0.65075236 0.82870124 0.32187748 1 26 O
0.98560373 0.33009699 0.32327767 1 27 O
0.98497591 0.82833349 0.32238960 1 28 O
0.31842873 0.32951671 0.32161819 1 29 O
0.31733193 0.82428455 0.32406754 1 30 O
0.48414476 0.08082682 0.32139424 1 31 O
0.48382713 0.58100722 0.32238250 1 32 O
0.15119687 0.08109014 0.32143290 1 33 O
0.15042019 0.58463301 0.32033907 1 34 O
0.81785494 0.08126028 0.32149586 1 35 O
0.81706827 0.58059164 0.32175854 1 36 O
0.81755430 0.41120919 0.30949677 2 37 Zn
0.81889659 0.91267870 0.30943241 2 38 Zn
0.14975108 0.40816498 0.30727600 2 39 Zn
0.15174432 0.91157917 0.30951054 2 40 Zn
0.48526324 0.41193663 0.30832565 2 41 Zn
0.48266229 0.91225933 0.30959818 2 42 Zn
0.65086626 0.16357001 0.30797008 2 43 Zn
0.65180483 0.66183278 0.30782857 2 44 Zn
0.31791962 0.16238826 0.30758797 2 45 Zn
0.32167139 0.66418153 0.30649248 2 46 Zn
0.98427265 0.16373120 0.30806414 2 47 Zn
0.97954543 0.66384559 0.30734902 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
0.29217035 0.50906110 0.39707076 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 -8.4475 D
Electric field for dipole correction = 0.000000 -0.000000 0.002335 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.5748 -117979.2079 -117979.2832 0.2792 -4.9224
Dipole moment in unit cell = 0.0000 -0.0000 8.2374 D
Electric field for dipole correction = -0.000000 0.000000 -0.002277 Ry/Bohr/e
siesta: 2 -118009.8209 -117975.8196 -117975.8877 1.6880 -3.2877
Dipole moment in unit cell = -0.0000 0.0000 -7.4886 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 3 -117979.3880 -117979.2121 -117979.2970 0.2205 -5.0359
Dipole moment in unit cell = -0.0000 0.0000 -7.3344 D
Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e
siesta: 4 -117979.3794 -117979.2117 -117979.2937 0.1483 -5.0482
Dipole moment in unit cell = -0.0000 0.0000 -7.2275 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 5 -117979.3614 -117979.2126 -117979.2955 0.1101 -5.0577
Dipole moment in unit cell = -0.0000 0.0000 -7.1363 D
Electric field for dipole correction = 0.000000 -0.000000 0.001972 Ry/Bohr/e
siesta: 6 -117979.3277 -117979.2156 -117979.2972 0.1052 -5.0616
Dipole moment in unit cell = -0.0000 0.0000 -6.9774 D
Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e
siesta: 7 -117979.2894 -117979.2159 -117979.2950 0.0909 -5.0481
Dipole moment in unit cell = -0.0000 0.0000 -6.9704 D
Electric field for dipole correction = 0.000000 -0.000000 0.001927 Ry/Bohr/e
siesta: 8 -117979.2801 -117979.2138 -117979.2926 0.0838 -5.0348
Dipole moment in unit cell = -0.0000 0.0000 -6.9887 D
Electric field for dipole correction = 0.000000 -0.000000 0.001932 Ry/Bohr/e
siesta: 9 -117979.2706 -117979.1956 -117979.2743 0.0517 -4.9701
Dipole moment in unit cell = -0.0000 0.0000 -7.0543 D
Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e
siesta: 10 -117979.2735 -117979.1846 -117979.2638 0.0377 -4.9428
Dipole moment in unit cell = -0.0000 0.0000 -6.9949 D
Electric field for dipole correction = 0.000000 -0.000000 0.001933 Ry/Bohr/e
siesta: 11 -117979.2738 -117979.1828 -117979.2587 0.0399 -4.9491
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: 12 -117979.2759 -117979.1799 -117979.2556 0.0489 -4.9549
Dipole moment in unit cell = -0.0000 0.0000 -6.7923 D
Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e
siesta: 13 -117979.2715 -117979.1784 -117979.2534 0.0504 -4.9767
Dipole moment in unit cell = -0.0000 0.0000 -6.7456 D
Electric field for dipole correction = 0.000000 -0.000000 0.001864 Ry/Bohr/e
siesta: 14 -117979.2682 -117979.1818 -117979.2573 0.0467 -4.9976
Dipole moment in unit cell = -0.0000 0.0000 -6.8018 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 15 -117979.2643 -117979.1877 -117979.2628 0.0291 -5.0036
Dipole moment in unit cell = -0.0000 0.0000 -6.7929 D
Electric field for dipole correction = 0.000000 -0.000000 0.001878 Ry/Bohr/e
siesta: 16 -117979.2621 -117979.1917 -117979.2656 0.0255 -5.0124
Dipole moment in unit cell = -0.0000 0.0000 -6.8196 D
Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e
siesta: 17 -117979.2614 -117979.1943 -117979.2690 0.0174 -5.0137
Dipole moment in unit cell = -0.0000 0.0000 -6.8873 D
Electric field for dipole correction = 0.000000 -0.000000 0.001904 Ry/Bohr/e
siesta: 18 -117979.2587 -117979.2036 -117979.2780 0.0142 -5.0168
Dipole moment in unit cell = -0.0000 0.0000 -6.9527 D
Electric field for dipole correction = 0.000000 -0.000000 0.001922 Ry/Bohr/e
siesta: 19 -117979.2570 -117979.2090 -117979.2837 0.0125 -5.0117
Dipole moment in unit cell = -0.0000 0.0000 -6.9872 D
Electric field for dipole correction = 0.000000 -0.000000 0.001931 Ry/Bohr/e
siesta: 20 -117979.2561 -117979.2139 -117979.2888 0.0111 -5.0091
Dipole moment in unit cell = -0.0000 0.0000 -6.9793 D
Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e
siesta: 21 -117979.2561 -117979.2152 -117979.2904 0.0109 -5.0097
Dipole moment in unit cell = -0.0000 0.0000 -6.9691 D
Electric field for dipole correction = 0.000000 -0.000000 0.001926 Ry/Bohr/e
siesta: 22 -117979.2556 -117979.2238 -117979.2991 0.0060 -5.0121
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: 23 -117979.2554 -117979.2277 -117979.3030 0.0047 -5.0128
Dipole moment in unit cell = -0.0000 0.0000 -6.9606 D
Electric field for dipole correction = 0.000000 -0.000000 0.001924 Ry/Bohr/e
siesta: 24 -117979.2555 -117979.2337 -117979.3093 0.0038 -5.0133
Dipole moment in unit cell = -0.0000 0.0000 -6.9380 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 25 -117979.2556 -117979.2378 -117979.3134 0.0030 -5.0097
Dipole moment in unit cell = -0.0000 0.0000 -6.9374 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 26 -117979.2556 -117979.2389 -117979.3145 0.0031 -5.0098
Dipole moment in unit cell = -0.0000 0.0000 -6.9321 D
Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e
siesta: 27 -117979.2555 -117979.2414 -117979.3170 0.0029 -5.0100
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: 28 -117979.2556 -117979.2423 -117979.3180 0.0028 -5.0101
Dipole moment in unit cell = -0.0000 0.0000 -6.9403 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 29 -117979.2555 -117979.2482 -117979.3239 0.0022 -5.0084
Dipole moment in unit cell = -0.0000 0.0000 -6.9414 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 30 -117979.2556 -117979.2503 -117979.3259 0.0015 -5.0082
Dipole moment in unit cell = -0.0000 0.0000 -6.9389 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 31 -117979.2556 -117979.2508 -117979.3264 0.0014 -5.0085
Dipole moment in unit cell = -0.0000 0.0000 -6.9340 D
Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e
siesta: 32 -117979.2557 -117979.2510 -117979.3266 0.0013 -5.0089
Dipole moment in unit cell = -0.0000 0.0000 -6.9333 D
Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e
siesta: 33 -117979.2557 -117979.2514 -117979.3269 0.0012 -5.0095
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: 34 -117979.2557 -117979.2537 -117979.3293 0.0007 -5.0103
Dipole moment in unit cell = -0.0000 0.0000 -6.9280 D
Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e
siesta: 35 -117979.2557 -117979.2543 -117979.3298 0.0008 -5.0104
Dipole moment in unit cell = -0.0000 0.0000 -6.9262 D
Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e
siesta: 36 -117979.2557 -117979.2546 -117979.3301 0.0008 -5.0102
Dipole moment in unit cell = -0.0000 0.0000 -6.9288 D
Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e
siesta: 37 -117979.2557 -117979.2539 -117979.3295 0.0005 -5.0103
Dipole moment in unit cell = -0.0000 0.0000 -6.9308 D
Electric field for dipole correction = 0.000000 -0.000000 0.001916 Ry/Bohr/e
siesta: E_KS(eV) = -117979.2540
siesta: Atomic forces (eV/Ang):
1 -1.352339 0.419231 1.001078
2 1.339668 0.930038 0.148615
3 0.251919 -0.153657 -0.070096
4 -0.309845 0.028307 -0.122533
5 -0.284444 -0.270200 0.055634
6 2.047513 1.168622 0.605620
7 -0.427694 0.957721 0.174858
8 -0.145287 0.032820 0.041267
9 1.463280 0.975356 0.347881
10 -1.281489 0.931905 0.111668
11 -0.140488 -1.844483 0.508964
12 -0.335269 -1.780423 0.086543
13 -0.415184 0.069974 0.033051
14 -0.110606 -0.164932 0.323333
15 0.568537 -0.187047 0.107262
16 0.260393 -0.314431 0.324549
17 -0.409540 0.978170 -0.609502
18 -0.082015 -1.495775 0.010590
19 0.047366 -0.164152 0.311344
20 -1.750327 -0.524993 -0.455988
21 -0.097353 -0.019594 0.363547
22 -0.168336 0.636584 5.247638
23 0.058090 -0.190810 0.173309
24 0.171651 -0.200300 0.658975
25 -0.045164 -0.015737 0.197125
26 0.029455 -0.066502 -0.055830
27 0.224845 0.189476 -0.005725
28 0.026326 -0.136130 0.020688
29 -0.228192 0.283855 0.101099
30 -0.030121 -0.025839 -0.259325
31 -0.015075 -0.005831 0.054723
32 -0.187760 -0.232519 -0.344626
33 0.034702 -0.080180 0.017270
34 0.960214 -1.244780 -4.445496
35 -0.034853 0.037887 -0.030302
36 0.136994 -0.108818 0.048074
37 -0.043505 0.140170 0.053357
38 -0.175499 0.020204 -0.048572
39 0.110791 0.193552 0.791402
40 0.093999 0.144199 0.041727
41 -0.024282 0.211553 0.233939
42 0.029536 -0.044459 -0.031486
43 0.013863 0.012799 0.138296
44 -0.153721 0.305272 -0.016846
45 -0.026382 -0.092748 0.065031
46 0.083710 0.009286 0.555283
47 0.029316 -0.077717 0.161535
48 -0.332710 0.269344 -0.245437
49 0.035376 -0.019008 0.265273
50 0.024091 -0.038706 0.131603
51 0.023497 0.103575 -0.493257
52 0.066668 -0.078068 0.246047
53 -0.053045 0.073708 -0.133176
54 -0.089070 -0.080894 0.249687
55 -0.011312 0.081734 0.177554
56 -0.052817 -0.056578 0.180289
57 0.026923 0.105715 0.111573
58 0.048941 -0.055281 -0.075718
59 -0.020148 0.102048 0.024293
60 -0.012973 -0.038100 -0.248641
61 -0.025577 -0.033853 0.047063
62 -0.046652 -0.033735 -0.027947
63 0.031102 -0.025983 0.034350
64 0.121175 -0.006828 -0.125234
65 0.002614 -0.034252 0.035369
66 -0.065171 0.064217 -0.113962
67 0.081594 -0.127498 -0.213090
68 0.006698 0.151780 -0.176033
69 -0.146393 -0.102820 -0.202413
70 -0.025992 0.082160 -0.093738
71 0.065893 -0.068708 -0.143389
72 0.022024 0.056582 -0.051954
73 0.004645 0.011281 -0.032122
74 0.006652 0.008712 -0.000784
75 -0.003730 0.008974 -0.021870
76 -0.016376 0.008096 0.029644
77 0.003783 0.009064 -0.022459
78 0.014805 -0.001444 0.052777
79 -0.011034 0.022941 0.062495
80 -0.003073 -0.031609 0.038113
81 0.021511 0.019166 0.042094
82 0.009393 -0.020080 0.021603
83 -0.007548 0.014885 0.028258
84 -0.004194 -0.016632 0.022762
85 -0.004857 0.019939 0.080238
86 -0.017153 0.052857 0.063308
87 -0.000020 0.021814 0.084537
88 0.006147 0.051761 0.049233
89 0.002721 0.023678 0.091065
90 0.007714 0.048698 0.078202
91 -0.004789 -0.030019 -0.134748
92 -0.006392 -0.010640 -0.115283
93 -0.006334 -0.019366 -0.115682
94 -0.001559 -0.012826 -0.109650
95 0.010201 -0.025862 -0.128883
96 0.007257 -0.006034 -0.110546
97 -0.000347 0.026844 0.160529
98 -0.001021 0.017265 0.168765
99 0.001415 0.026668 0.158587
100 0.004132 0.017549 0.166094
101 -0.000461 0.024208 0.156392
102 -0.001518 0.017471 0.163268
103 0.003480 -0.017107 0.021810
104 0.002921 -0.021239 0.016536
105 -0.003749 -0.016011 0.022836
106 -0.002885 -0.020365 0.016127
107 0.000666 -0.013813 0.026955
108 0.001220 -0.019421 0.020569
109 0.001884 -0.170394 -0.168983
110 0.002591 -0.167100 -0.174968
111 -0.001183 -0.169439 -0.169444
112 -0.001238 -0.165800 -0.176542
113 -0.001768 -0.168994 -0.169639
114 -0.002217 -0.167914 -0.173309
115 -0.002726 0.065137 -0.205094
116 -0.002670 0.073665 -0.203626
117 0.000828 0.065034 -0.202619
118 0.000171 0.071163 -0.203662
119 0.001623 0.062729 -0.206905
120 0.000660 0.073416 -0.204484
121 -0.000707 0.068098 -0.342411
122 -0.000901 0.065078 -0.338942
123 0.000263 0.069019 -0.337289
124 0.000653 0.066015 -0.335830
125 0.000335 0.067712 -0.349939
126 0.000437 0.063585 -0.350075
127 -0.000075 -0.029790 -0.205033
128 -0.000098 -0.030602 -0.207227
129 0.000041 -0.030662 -0.210004
130 0.000039 -0.031112 -0.209410
131 0.000035 -0.028585 -0.196698
132 -0.000007 -0.028957 -0.195650
133 0.494634 0.266495 -2.466537
----------------------------------------
Tot -0.115640 -0.417323 -1.175484
----------------------------------------
Max 5.247638
Res 0.492342 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 5.247638 constrained
Stress-tensor-Voigt (kbar): -20.64 -19.08 -15.00 -0.52 -0.61 -0.11
(Free)E + p*V (eV/cell) -117918.9768
Target enthalpy (eV/cell) -117979.3295
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 6.711 1.839 -0.023 1.715 1.741 1.669 -0.086 -0.088 -0.083
0.007 0.005 0.004 0.006 0.007
2 6.754 1.844 -0.026 1.670 1.898 1.628 -0.082 -0.137 -0.070
0.007 0.006 0.004 0.006 0.007
3 6.735 1.850 -0.026 1.642 1.886 1.641 -0.075 -0.136 -0.076
0.006 0.006 0.004 0.006 0.006
4 6.737 1.872 -0.034 1.635 1.853 1.661 -0.077 -0.130 -0.074
0.006 0.007 0.006 0.006 0.005
5 6.746 1.847 -0.027 1.638 1.903 1.645 -0.073 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.769 1.846 -0.029 1.646 1.889 1.671 -0.079 -0.136 -0.071
0.007 0.007 0.005 0.007 0.007
7 6.766 1.844 -0.028 1.642 1.920 1.654 -0.081 -0.142 -0.072
0.007 0.006 0.004 0.006 0.006
8 6.740 1.847 -0.026 1.633 1.897 1.646 -0.076 -0.136 -0.074
0.007 0.006 0.004 0.006 0.007
9 6.687 1.809 -0.007 1.720 1.683 1.690 -0.079 -0.074 -0.082
0.006 0.004 0.003 0.006 0.007
10 6.752 1.844 -0.026 1.666 1.903 1.625 -0.082 -0.138 -0.069
0.007 0.006 0.004 0.007 0.007
11 6.769 1.850 -0.030 1.658 1.902 1.645 -0.067 -0.138 -0.083
0.006 0.007 0.005 0.007 0.007
12 6.674 1.811 -0.005 1.663 1.676 1.733 -0.077 -0.074 -0.080
0.007 0.007 0.003 0.003 0.006
25 6.801 1.858 -0.041 1.761 1.749 1.749 -0.103 -0.107 -0.098
0.007 0.008 0.006 0.007 0.006
26 6.805 1.859 -0.042 1.760 1.757 1.748 -0.102 -0.109 -0.101
0.007 0.008 0.005 0.008 0.007
27 6.806 1.858 -0.042 1.765 1.751 1.750 -0.104 -0.107 -0.099
0.007 0.008 0.006 0.008 0.006
28 6.809 1.859 -0.042 1.754 1.769 1.749 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.823 1.858 -0.044 1.774 1.757 1.760 -0.106 -0.106 -0.103
0.007 0.008 0.006 0.008 0.007
30 6.795 1.859 -0.040 1.758 1.736 1.757 -0.102 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.812 1.859 -0.043 1.759 1.766 1.751 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.816 1.858 -0.043 1.772 1.745 1.764 -0.106 -0.103 -0.104
0.007 0.008 0.006 0.008 0.006
33 6.810 1.858 -0.043 1.761 1.763 1.750 -0.103 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.859 1.862 -0.052 1.814 1.708 1.797 -0.120 -0.075 -0.117
0.008 0.009 0.008 0.009 0.007
35 6.809 1.859 -0.043 1.760 1.755 1.755 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.816 1.858 -0.044 1.758 1.772 1.751 -0.103 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.821 1.854 -0.042 1.766 1.758 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 1.755 1.764 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.843 1.854 -0.045 1.782 1.757 1.780 -0.110 -0.102 -0.110
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.768 1.755 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.833 1.854 -0.043 1.773 1.761 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.041 1.768 1.755 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.824 1.855 -0.043 1.764 1.761 1.767 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.825 1.855 -0.043 1.767 1.762 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.043 1.764 1.760 1.768 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.831 1.855 -0.044 1.770 1.763 1.770 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.828 1.855 -0.043 1.766 1.766 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.837 1.856 -0.045 1.776 1.759 1.777 -0.108 -0.105 -0.108
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 -0.107 -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 1.772 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 1.747 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 1.766 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 1.766 1.747 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 1.769 -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 1.788 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 1.787 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 1.787 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 1.788 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 11.161 0.356 0.231 1.967 1.979 1.969 1.980 1.959 0.008
0.008 0.009 0.007 0.008 0.233 0.234 0.212
14 11.128 0.310 0.254 1.957 1.976 1.960 1.973 1.951 0.010
0.009 0.011 0.009 0.011 0.231 0.233 0.232
15 11.142 0.331 0.238 1.965 1.976 1.968 1.978 1.958 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.217
16 11.142 0.319 0.254 1.955 1.976 1.965 1.974 1.950 0.010
0.008 0.011 0.009 0.011 0.232 0.233 0.235
17 11.140 0.280 0.297 1.975 1.969 1.970 1.980 1.962 0.007
0.007 0.008 0.006 0.005 0.227 0.236 0.212
18 11.122 0.300 0.262 1.950 1.979 1.961 1.972 1.958 0.009
0.008 0.010 0.010 0.010 0.211 0.239 0.243
19 11.147 0.327 0.244 1.953 1.975 1.966 1.975 1.963 0.010
0.008 0.010 0.008 0.010 0.233 0.233 0.231
20 11.130 0.271 0.301 1.962 1.976 1.968 1.972 1.971 0.005
0.007 0.008 0.007 0.007 0.220 0.235 0.220
21 11.147 0.331 0.242 1.953 1.975 1.965 1.975 1.963 0.010
0.008 0.010 0.008 0.010 0.232 0.232 0.232
22 11.158 0.297 0.333 1.975 1.973 1.943 1.965 1.979 0.005
0.009 0.010 0.009 0.006 0.209 0.221 0.226
23 11.128 0.308 0.255 1.954 1.973 1.960 1.973 1.953 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.233
24 11.169 0.340 0.241 1.968 1.976 1.969 1.976 1.954 0.009
0.008 0.010 0.007 0.009 0.233 0.232 0.237
37 11.185 0.360 0.224 1.976 1.980 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.230 0.225 0.235
38 11.170 0.341 0.234 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.232
39 11.170 0.332 0.241 1.976 1.979 1.971 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.223 0.228 0.237
40 11.185 0.364 0.222 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.231
41 11.175 0.334 0.238 1.975 1.979 1.972 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.236
42 11.180 0.356 0.226 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
43 11.176 0.351 0.228 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
44 11.173 0.337 0.236 1.975 1.979 1.973 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.233
45 11.169 0.331 0.240 1.974 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.226 0.235
46 11.163 0.317 0.249 1.977 1.978 1.971 1.978 1.976 0.005
0.005 0.007 0.006 0.005 0.233 0.229 0.229
47 11.175 0.345 0.232 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.236
48 11.165 0.299 0.262 1.975 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.234 0.235 0.229
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 0.005 0.232 0.228 0.232
62 11.169 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.230 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 0.229 0.232
64 11.167 0.319 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 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 0.005 0.231 0.229 0.232
66 11.159 0.313 0.246 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.227 0.232
67 11.169 0.333 0.236 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.227
68 11.175 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.232
69 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 0.230 0.228
70 11.173 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 0.229 0.231
71 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 0.231 0.229 0.229
72 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 0.230 0.228 0.231
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 0.231
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 0.232 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 0.232 0.231
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 1.974 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 1.978 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 1.977 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 1.978 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 1.977 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 0.200 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 0.201 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 2.196 0.716 0.022 0.226 0.238 0.236 0.112 0.055 0.100
0.125 0.094 0.075 0.076 0.122
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1289 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (fractional):
0.46780978 0.42832652 0.37951934 1 1 O
0.48152289 0.91628116 0.37390227 1 2 O
0.98507441 0.16966628 0.37479509 1 3 O
0.98469873 0.67081487 0.37699879 1 4 O
0.65037492 0.17156284 0.37422143 1 5 O
0.64845606 0.67089733 0.37498528 1 6 O
0.81679197 0.42093941 0.37459865 1 7 O
0.81716840 0.92202764 0.37364324 1 8 O
0.15517352 0.42561289 0.38171377 1 9 O
0.15371512 0.91582887 0.37412764 1 10 O
0.31790592 0.16843639 0.37521657 1 11 O
0.31200687 0.65514993 0.38322435 1 12 O
0.65077231 0.33795522 0.36603717 2 13 Zn
0.65167478 0.83781359 0.36447586 2 14 Zn
0.97856567 0.33575466 0.36556291 2 15 Zn
0.98273776 0.83806979 0.36527516 2 16 Zn
0.32341035 0.32479352 0.36282277 2 17 Zn
0.31780856 0.83743593 0.36612215 2 18 Zn
0.48472777 0.08615621 0.36427529 2 19 Zn
0.49600987 0.58870947 0.36324185 2 20 Zn
0.15112550 0.08544479 0.36415841 2 21 Zn
0.13203153 0.60497672 0.35666715 2 22 Zn
0.81743826 0.08892900 0.36424215 2 23 Zn
0.81717737 0.58930636 0.36434872 2 24 Zn
0.64912074 0.33044307 0.32263958 1 25 O
0.65074084 0.82854949 0.32171713 1 26 O
0.98600914 0.33031983 0.32293793 1 27 O
0.98513713 0.82809896 0.32211494 1 28 O
0.31777096 0.32973463 0.32140899 1 29 O
0.31720363 0.82471347 0.32351687 1 30 O
0.48404708 0.08094343 0.32122207 1 31 O
0.48357498 0.58090130 0.32191609 1 32 O
0.15124161 0.08113950 0.32126935 1 33 O
0.15116433 0.58259839 0.31910330 1 34 O
0.81785524 0.08123810 0.32131814 1 35 O
0.81751778 0.58053055 0.32151259 1 36 O
0.81761495 0.41166642 0.30933995 2 37 Zn
0.81848324 0.91266721 0.30932122 2 38 Zn
0.14997630 0.40853813 0.30736433 2 39 Zn
0.15149746 0.91209611 0.30936269 2 40 Zn
0.48511761 0.41219122 0.30838863 2 41 Zn
0.48325672 0.91242397 0.30944153 2 42 Zn
0.65091635 0.16334974 0.30784959 2 43 Zn
0.65188447 0.66236059 0.30770026 2 44 Zn
0.31781424 0.16227369 0.30751329 2 45 Zn
0.32150124 0.66428840 0.30648731 2 46 Zn
0.98434318 0.16349779 0.30795589 2 47 Zn
0.97974220 0.66410463 0.30714073 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
0.28308259 0.51442974 0.39832290 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 -3.5703 D
Electric field for dipole correction = 0.000000 -0.000000 0.000987 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.9251 -117979.4461 -117979.5217 0.1867 -4.8598
Dipole moment in unit cell = -0.0000 0.0000 -135.9141 D
Electric field for dipole correction = 0.000000 -0.000000 0.037567 Ry/Bohr/e
siesta: 2 -123666.1209 -117909.1440 -117909.1937 38.1763 -0.7424
Dipole moment in unit cell = -0.0000 0.0000 -4.8943 D
Electric field for dipole correction = 0.000000 -0.000000 0.001353 Ry/Bohr/e
siesta: 3 -117980.0108 -117979.4361 -117979.5365 0.1272 -4.8920
Dipole moment in unit cell = -0.0000 0.0000 -5.6067 D
Electric field for dipole correction = 0.000000 -0.000000 0.001550 Ry/Bohr/e
siesta: 4 -117979.8200 -117979.4294 -117979.5195 0.1220 -4.8637
Dipole moment in unit cell = -0.0000 0.0000 -5.7929 D
Electric field for dipole correction = 0.000000 -0.000000 0.001601 Ry/Bohr/e
siesta: 5 -117979.7782 -117979.4308 -117979.5136 0.1186 -4.8625
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: 6 -117979.6961 -117979.4364 -117979.5169 0.1058 -4.8693
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: 7 -117979.6768 -117979.4431 -117979.5184 0.1003 -4.8905
Dipole moment in unit cell = -0.0000 0.0000 -6.0306 D
Electric field for dipole correction = 0.000000 -0.000000 0.001667 Ry/Bohr/e
siesta: 8 -117979.6412 -117979.4737 -117979.5488 0.0679 -5.0185
Dipole moment in unit cell = -0.0000 0.0000 -6.2945 D
Electric field for dipole correction = 0.000000 -0.000000 0.001740 Ry/Bohr/e
siesta: 9 -117979.6276 -117979.4717 -117979.5570 0.0589 -5.0199
Dipole moment in unit cell = -0.0000 0.0000 -6.6082 D
Electric field for dipole correction = 0.000000 -0.000000 0.001827 Ry/Bohr/e
siesta: 10 -117979.6233 -117979.4727 -117979.5531 0.0700 -5.0053
Dipole moment in unit cell = -0.0000 0.0000 -6.6289 D
Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e
siesta: 11 -117979.6229 -117979.4729 -117979.5479 0.0614 -5.0047
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: 12 -117979.6211 -117979.4808 -117979.5554 0.0312 -5.0038
Dipole moment in unit cell = -0.0000 0.0000 -6.7571 D
Electric field for dipole correction = 0.000000 -0.000000 0.001868 Ry/Bohr/e
siesta: 13 -117979.6190 -117979.4892 -117979.5627 0.0261 -4.9982
Dipole moment in unit cell = -0.0000 0.0000 -6.8476 D
Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e
siesta: 14 -117979.6119 -117979.5016 -117979.5760 0.0220 -4.9665
Dipole moment in unit cell = -0.0000 0.0000 -6.8365 D
Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e
siesta: 15 -117979.6101 -117979.5061 -117979.5819 0.0235 -4.9596
Dipole moment in unit cell = -0.0000 0.0000 -6.7517 D
Electric field for dipole correction = 0.000000 -0.000000 0.001866 Ry/Bohr/e
siesta: 16 -117979.6072 -117979.5234 -117979.5996 0.0115 -4.9422
Dipole moment in unit cell = -0.0000 0.0000 -6.7537 D
Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e
siesta: 17 -117979.6070 -117979.5247 -117979.6006 0.0138 -4.9402
Dipole moment in unit cell = -0.0000 0.0000 -6.6515 D
Electric field for dipole correction = 0.000000 -0.000000 0.001838 Ry/Bohr/e
siesta: 18 -117979.6054 -117979.5376 -117979.6134 0.0114 -4.9510
Dipole moment in unit cell = -0.0000 0.0000 -6.6047 D
Electric field for dipole correction = 0.000000 -0.000000 0.001826 Ry/Bohr/e
siesta: 19 -117979.6051 -117979.5407 -117979.6161 0.0102 -4.9537
Dipole moment in unit cell = -0.0000 0.0000 -6.5403 D
Electric field for dipole correction = 0.000000 -0.000000 0.001808 Ry/Bohr/e
siesta: 20 -117979.6050 -117979.5492 -117979.6248 0.0066 -4.9591
Dipole moment in unit cell = -0.0000 0.0000 -6.5278 D
Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e
siesta: 21 -117979.6048 -117979.5547 -117979.6302 0.0058 -4.9607
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: 22 -117979.6048 -117979.5591 -117979.6344 0.0053 -4.9652
Dipole moment in unit cell = -0.0000 0.0000 -6.5233 D
Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e
siesta: 23 -117979.6047 -117979.5631 -117979.6384 0.0051 -4.9653
Dipole moment in unit cell = -0.0000 0.0000 -6.5245 D
Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e
siesta: 24 -117979.6046 -117979.5632 -117979.6384 0.0051 -4.9653
Dipole moment in unit cell = -0.0000 0.0000 -6.5263 D
Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e
siesta: 25 -117979.6044 -117979.5700 -117979.6452 0.0040 -4.9674
Dipole moment in unit cell = -0.0000 0.0000 -6.5322 D
Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e
siesta: 26 -117979.6043 -117979.5715 -117979.6467 0.0035 -4.9672
Dipole moment in unit cell = -0.0000 0.0000 -6.5312 D
Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e
siesta: 27 -117979.6043 -117979.5754 -117979.6507 0.0028 -4.9672
Dipole moment in unit cell = -0.0000 0.0000 -6.5340 D
Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e
siesta: 28 -117979.6040 -117979.5877 -117979.6630 0.0011 -4.9628
Dipole moment in unit cell = -0.0000 0.0000 -6.5332 D
Electric field for dipole correction = 0.000000 -0.000000 0.001806 Ry/Bohr/e
siesta: 29 -117979.6040 -117979.5881 -117979.6634 0.0010 -4.9630
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: 30 -117979.6041 -117979.5907 -117979.6660 0.0006 -4.9638
Dipole moment in unit cell = -0.0000 0.0000 -6.5301 D
Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e
siesta: 31 -117979.6040 -117979.5910 -117979.6664 0.0006 -4.9639
Dipole moment in unit cell = -0.0000 0.0000 -6.5322 D
Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e
siesta: 32 -117979.6040 -117979.5921 -117979.6675 0.0008 -4.9641
Dipole moment in unit cell = -0.0000 0.0000 -6.5294 D
Electric field for dipole correction = 0.000000 -0.000000 0.001805 Ry/Bohr/e
siesta: 33 -117979.6041 -117979.5957 -117979.6711 0.0008 -4.9646
Dipole moment in unit cell = -0.0000 0.0000 -6.5280 D
Electric field for dipole correction = 0.000000 -0.000000 0.001804 Ry/Bohr/e
siesta: 34 -117979.6040 -117979.5965 -117979.6719 0.0008 -4.9647
Dipole moment in unit cell = -0.0000 0.0000 -6.5212 D
Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e
siesta: 35 -117979.6040 -117979.5987 -117979.6741 0.0006 -4.9648
Dipole moment in unit cell = -0.0000 0.0000 -6.5221 D
Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e
siesta: 36 -117979.6040 -117979.5990 -117979.6745 0.0006 -4.9646
Dipole moment in unit cell = -0.0000 0.0000 -6.5225 D
Electric field for dipole correction = 0.000000 -0.000000 0.001803 Ry/Bohr/e
siesta: 37 -117979.6040 -117979.5995 -117979.6750 0.0006 -4.9645
Dipole moment in unit cell = -0.0000 0.0000 -6.5204 D
Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e
siesta: 38 -117979.6040 -117979.6012 -117979.6766 0.0003 -4.9646
Dipole moment in unit cell = -0.0000 0.0000 -6.5201 D
Electric field for dipole correction = 0.000000 -0.000000 0.001802 Ry/Bohr/e
siesta: E_KS(eV) = -117979.6015
siesta: Atomic forces (eV/Ang):
1 -1.323461 0.552517 1.052307
2 0.725745 0.491646 0.134866
3 0.172318 -0.048169 -0.046616
4 -0.163976 -0.007696 -0.053916
5 -0.200960 -0.169501 0.050398
6 1.045939 0.558114 0.310774
7 -0.239610 0.556313 0.109647
8 -0.098276 0.037051 0.067542
9 0.872953 0.691487 0.295857
10 -0.684688 0.504986 0.087673
11 -0.103823 -0.834686 0.251112
12 -0.246945 -0.557582 -0.072243
13 -0.215668 0.084420 0.052521
14 -0.083595 -0.121318 0.222439
15 0.331560 0.068124 0.318549
16 0.159661 -0.204193 0.357443
17 -0.233758 0.504182 -0.129316
18 -0.034603 -0.636080 -0.016049
19 -0.016050 -0.139374 0.229428
20 -0.810345 -0.237371 -0.207363
21 -0.030846 -0.027331 0.270897
22 -0.187676 0.176085 1.937539
23 0.052011 -0.103756 0.127369
24 0.103847 -0.120233 0.474815
25 -0.046347 0.011810 0.191133
26 0.023920 -0.028892 -0.008977
27 0.118944 0.097560 0.053153
28 -0.003168 -0.056270 0.053886
29 -0.121382 0.173145 0.136519
30 -0.004961 -0.030821 -0.023726
31 0.002150 -0.014078 0.073921
32 -0.108328 -0.128199 -0.086984
33 0.017915 -0.057967 0.046658
34 0.363829 -0.617914 -1.093785
35 -0.024866 0.022654 0.016803
36 0.055163 -0.061230 0.086934
37 -0.028750 0.070317 0.100734
38 -0.089435 0.013968 0.006274
39 0.076605 0.214983 0.568972
40 0.085553 0.046831 0.082255
41 -0.017876 0.125170 0.172594
42 -0.016329 -0.044740 0.032091
43 0.003949 0.018530 0.116307
44 -0.113055 0.144435 0.036551
45 -0.011933 -0.051480 0.082927
46 0.033544 -0.025013 0.416384
47 0.010927 -0.041622 0.131829
48 -0.174723 0.132090 0.002220
49 0.031139 -0.019998 0.194548
50 0.017796 -0.035474 0.089809
51 0.015725 0.051097 -0.556880
52 0.061239 -0.060875 0.183637
53 -0.042686 0.060379 -0.134070
54 -0.076999 -0.070541 0.193783
55 -0.008978 0.069114 0.121420
56 -0.043642 -0.043109 0.122799
57 0.021066 0.093463 0.069987
58 0.019646 -0.025674 -0.222443
59 -0.016676 0.087421 -0.007212
60 0.013186 -0.004979 -0.344719
61 -0.025091 -0.029175 0.041538
62 -0.036884 -0.031831 -0.028588
63 0.028953 -0.019752 0.028462
64 0.090920 -0.007943 -0.107819
65 0.004443 -0.029973 0.027267
66 -0.045659 0.043580 -0.062708
67 0.058393 -0.097383 -0.194690
68 0.004206 0.113641 -0.167832
69 -0.109021 -0.078496 -0.187573
70 -0.022232 0.064943 -0.096608
71 0.052315 -0.057027 -0.132841
72 0.020717 0.049592 -0.066509
73 0.004298 0.009891 -0.030613
74 0.004051 0.009117 -0.004413
75 -0.002679 0.007829 -0.021283
76 -0.010429 0.008522 0.018265
77 0.003039 0.008263 -0.022256
78 0.011507 0.001857 0.034148
79 -0.006862 0.016965 0.048873
80 -0.002311 -0.023927 0.031802
81 0.014985 0.013949 0.032020
82 0.007610 -0.015420 0.019983
83 -0.005250 0.011399 0.025053
84 -0.003219 -0.014358 0.023898
85 -0.003587 0.025126 0.080832
86 -0.011923 0.047878 0.067912
87 -0.000532 0.027997 0.085795
88 0.003588 0.047251 0.059242
89 0.001996 0.026685 0.091184
90 0.005135 0.044260 0.079912
91 -0.003538 -0.026936 -0.124941
92 -0.004564 -0.012414 -0.114374
93 -0.004140 -0.020009 -0.113145
94 -0.000549 -0.014116 -0.110008
95 0.006757 -0.024350 -0.123544
96 0.004441 -0.007622 -0.110193
97 -0.000186 0.025340 0.159425
98 -0.000505 0.018404 0.165828
99 0.001023 0.025326 0.158150
100 0.003046 0.018798 0.164057
101 -0.000236 0.023305 0.156684
102 -0.000962 0.018609 0.161992
103 0.003067 -0.017093 0.020335
104 0.002660 -0.020663 0.017034
105 -0.003030 -0.016233 0.020429
106 -0.002262 -0.019758 0.016006
107 0.000356 -0.014272 0.023768
108 0.000832 -0.018854 0.020157
109 0.001329 -0.170177 -0.169242
110 0.002010 -0.167655 -0.173789
111 -0.000896 -0.169237 -0.169640
112 -0.000895 -0.166556 -0.174811
113 -0.001503 -0.168634 -0.170020
114 -0.001975 -0.168195 -0.172726
115 -0.002119 0.066279 -0.204501
116 -0.002291 0.072628 -0.203644
117 0.000487 0.066204 -0.202481
118 -0.000062 0.070244 -0.203939
119 0.001355 0.063824 -0.206001
120 0.000510 0.072265 -0.204045
121 -0.000556 0.067758 -0.342124
122 -0.000725 0.065511 -0.338880
123 0.000176 0.068730 -0.336908
124 0.000575 0.066449 -0.335742
125 0.000250 0.067351 -0.349773
126 0.000351 0.064019 -0.350042
127 -0.000064 -0.029885 -0.205253
128 -0.000074 -0.030607 -0.207492
129 0.000037 -0.030734 -0.210208
130 0.000028 -0.031088 -0.209671
131 0.000031 -0.028697 -0.196934
132 -0.000019 -0.028980 -0.195902
133 0.926640 -0.827354 -2.128748
----------------------------------------
Tot -0.232797 -0.083890 -0.871402
----------------------------------------
Max 2.128748
Res 0.260442 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.128748 constrained
Stress-tensor-Voigt (kbar): -20.53 -19.75 -13.93 -0.46 -0.17 -0.36
(Free)E + p*V (eV/cell) -117919.8895
Target enthalpy (eV/cell) -117979.6769
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 6.704 1.851 -0.026 1.702 1.751 1.654 -0.082 -0.094 -0.078
0.006 0.005 0.004 0.005 0.007
2 6.754 1.845 -0.027 1.663 1.903 1.631 -0.081 -0.139 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.741 1.850 -0.027 1.644 1.895 1.639 -0.075 -0.138 -0.076
0.006 0.006 0.004 0.006 0.006
4 6.747 1.870 -0.035 1.643 1.863 1.660 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.006 0.006
5 6.744 1.847 -0.027 1.638 1.905 1.641 -0.074 -0.138 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.764 1.848 -0.029 1.640 1.890 1.672 -0.079 -0.136 -0.074
0.007 0.006 0.004 0.006 0.006
7 6.762 1.845 -0.028 1.638 1.915 1.657 -0.079 -0.142 -0.074
0.007 0.006 0.004 0.006 0.006
8 6.742 1.847 -0.026 1.631 1.899 1.648 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.698 1.814 -0.010 1.726 1.666 1.715 -0.082 -0.073 -0.086
0.006 0.005 0.003 0.006 0.007
10 6.753 1.845 -0.026 1.664 1.906 1.628 -0.081 -0.139 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.760 1.852 -0.030 1.663 1.898 1.636 -0.071 -0.137 -0.080
0.006 0.006 0.005 0.007 0.007
12 6.719 1.820 -0.014 1.731 1.671 1.738 -0.096 -0.075 -0.085
0.008 0.008 0.004 0.003 0.006
25 6.804 1.857 -0.041 1.761 1.753 1.749 -0.103 -0.107 -0.099
0.007 0.008 0.006 0.008 0.006
26 6.807 1.859 -0.042 1.759 1.760 1.749 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.809 1.858 -0.042 1.768 1.751 1.753 -0.105 -0.107 -0.100
0.007 0.008 0.006 0.008 0.006
28 6.810 1.858 -0.042 1.754 1.770 1.749 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.826 1.858 -0.045 1.777 1.758 1.761 -0.107 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.800 1.858 -0.041 1.758 1.740 1.760 -0.102 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.759 1.767 1.750 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.818 1.858 -0.044 1.770 1.748 1.765 -0.106 -0.104 -0.104
0.007 0.008 0.006 0.008 0.007
33 6.811 1.859 -0.043 1.760 1.765 1.749 -0.103 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.843 1.865 -0.051 1.799 1.725 1.787 -0.115 -0.092 -0.113
0.008 0.008 0.007 0.009 0.007
35 6.809 1.859 -0.043 1.759 1.758 1.754 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.815 1.858 -0.043 1.756 1.772 1.752 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.767 1.759 1.765 -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 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.842 1.854 -0.045 1.781 1.761 1.778 -0.110 -0.103 -0.110
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.769 1.756 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.772 1.761 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -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 6.824 1.855 -0.043 1.765 1.762 1.767 -0.104 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.826 1.855 -0.043 1.767 1.762 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.043 1.765 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.833 1.855 -0.044 1.771 1.765 1.771 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.828 1.855 -0.043 1.766 1.766 1.767 -0.105 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.839 1.855 -0.045 1.774 1.763 1.776 -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 -0.108 -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 1.855 -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 1.766 1.748 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 1.747 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 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.041 1.766 1.748 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 1.786 -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 1.787 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 1.788 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 1.735 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 1.759 -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 11.161 0.352 0.232 1.966 1.978 1.969 1.980 1.959 0.009
0.008 0.009 0.007 0.009 0.233 0.234 0.217
14 11.127 0.307 0.256 1.956 1.975 1.960 1.973 1.949 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.233
15 11.150 0.343 0.234 1.966 1.976 1.968 1.979 1.960 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.215
16 11.141 0.316 0.255 1.955 1.976 1.965 1.974 1.951 0.010
0.008 0.011 0.009 0.010 0.232 0.234 0.236
17 11.153 0.297 0.284 1.974 1.970 1.970 1.980 1.965 0.007
0.007 0.008 0.006 0.005 0.231 0.236 0.212
18 11.143 0.326 0.249 1.954 1.980 1.965 1.974 1.963 0.008
0.007 0.010 0.009 0.009 0.205 0.237 0.246
19 11.144 0.322 0.248 1.952 1.975 1.965 1.974 1.961 0.010
0.008 0.010 0.009 0.010 0.234 0.234 0.232
20 11.144 0.290 0.286 1.965 1.976 1.969 1.974 1.971 0.005
0.007 0.008 0.007 0.007 0.224 0.235 0.218
21 11.142 0.324 0.246 1.952 1.975 1.964 1.974 1.962 0.010
0.009 0.011 0.009 0.010 0.233 0.233 0.232
22 11.168 0.312 0.311 1.975 1.974 1.956 1.969 1.978 0.004
0.008 0.009 0.008 0.006 0.208 0.223 0.228
23 11.128 0.308 0.256 1.953 1.973 1.960 1.973 1.952 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.233
24 11.161 0.332 0.244 1.967 1.975 1.968 1.976 1.953 0.009
0.008 0.010 0.007 0.009 0.233 0.234 0.237
37 11.180 0.353 0.228 1.975 1.980 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.234
38 11.169 0.338 0.236 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.233 0.225 0.232
39 11.159 0.315 0.248 1.976 1.979 1.971 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.229 0.235
40 11.180 0.356 0.226 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
41 11.170 0.328 0.241 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.231 0.229 0.235
42 11.176 0.350 0.229 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
43 11.173 0.345 0.231 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.234
44 11.171 0.334 0.239 1.975 1.979 1.973 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.233
45 11.166 0.327 0.242 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.226 0.235
46 11.159 0.307 0.253 1.976 1.978 1.971 1.978 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.230 0.230
47 11.173 0.341 0.234 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
48 11.162 0.298 0.262 1.975 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.234 0.234 0.230
61 11.166 0.323 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 11.168 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 0.230 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 11.167 0.318 0.245 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 0.323 0.241 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.157 0.312 0.247 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.226 0.232
67 11.169 0.333 0.236 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 0.340 0.233 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 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 0.006 0.005 0.006 0.231 0.230 0.229
70 11.172 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 0.228 0.231
71 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 0.231 0.229 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 0.245 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 0.231
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 0.371 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 1.978 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 1.977 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 0.200 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 0.201 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 0.721 0.024 0.225 0.230 0.239 0.097 0.057 0.090
0.117 0.086 0.077 0.068 0.114
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0353
* Maximum dynamic memory allocated = 1295 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (fractional):
0.46054961 0.43129182 0.38103158 1 1 O
0.48211287 0.91616391 0.37415509 1 2 O
0.98540794 0.16995790 0.37495513 1 3 O
0.98561257 0.67030080 0.37728209 1 4 O
0.64975228 0.17139990 0.37438131 1 5 O
0.64931536 0.67131618 0.37530860 1 6 O
0.81649028 0.42135471 0.37484323 1 7 O
0.81690436 0.92233380 0.37383873 1 8 O
0.15555724 0.42539829 0.38184873 1 9 O
0.15326376 0.91568816 0.37434777 1 10 O
0.31785729 0.16805060 0.37547585 1 11 O
0.31378933 0.65826873 0.38357528 1 12 O
0.65113825 0.33800183 0.36649349 2 13 Zn
0.65139011 0.83749911 0.36467641 2 14 Zn
0.97965568 0.33685524 0.36620577 2 15 Zn
0.98296845 0.83770794 0.36571849 2 16 Zn
0.32164787 0.32411728 0.36305848 2 17 Zn
0.31779856 0.83716079 0.36658645 2 18 Zn
0.48436834 0.08557583 0.36448868 2 19 Zn
0.49622771 0.58843057 0.36327559 2 20 Zn
0.15133354 0.08500108 0.36438459 2 21 Zn
0.12857299 0.60486237 0.35666984 2 22 Zn
0.81762193 0.08917410 0.36436926 2 23 Zn
0.81733984 0.58952973 0.36472042 2 24 Zn
0.64876252 0.33077126 0.32305262 1 25 O
0.65081006 0.82860669 0.32183945 1 26 O
0.98598723 0.33035580 0.32323372 1 27 O
0.98500160 0.82816208 0.32235960 1 28 O
0.31798643 0.32993898 0.32164378 1 29 O
0.31729268 0.82430701 0.32394056 1 30 O
0.48412977 0.08082052 0.32139580 1 31 O
0.48350229 0.58070614 0.32224101 1 32 O
0.15125123 0.08097430 0.32142243 1 33 O
0.15148973 0.58286365 0.31952619 1 34 O
0.81779252 0.08130495 0.32146729 1 35 O
0.81730071 0.58044564 0.32175131 1 36 O
0.81749472 0.41145765 0.30951514 2 37 Zn
0.81858558 0.91270670 0.30941239 2 38 Zn
0.14999059 0.40871070 0.30758310 2 39 Zn
0.15190776 0.91178898 0.30952141 2 40 Zn
0.48518793 0.41226216 0.30842636 2 41 Zn
0.48274534 0.91219634 0.30958176 2 42 Zn
0.65088664 0.16356435 0.30800393 2 43 Zn
0.65153737 0.66225726 0.30782033 2 44 Zn
0.31786764 0.16225232 0.30761445 2 45 Zn
0.32172016 0.66414941 0.30670265 2 46 Zn
0.98431483 0.16359190 0.30810842 2 47 Zn
0.97914747 0.66418710 0.30730666 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
0.29260178 0.50838133 0.39625213 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 -9.0860 D
Electric field for dipole correction = 0.000000 -0.000000 0.002511 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.3799 -117979.9356 -117980.0110 0.1479 -4.9133
Dipole moment in unit cell = 0.0000 -0.0000 11.3031 D
Electric field for dipole correction = -0.000000 0.000000 -0.003124 Ry/Bohr/e
siesta: 2 -118012.1390 -117977.6924 -117977.7656 1.0018 -2.9428
Dipole moment in unit cell = -0.0000 0.0000 -8.2767 D
Electric field for dipole correction = 0.000000 -0.000000 0.002288 Ry/Bohr/e
siesta: 3 -117980.2283 -117979.9490 -117980.0431 0.1121 -5.0089
Dipole moment in unit cell = -0.0000 0.0000 -7.7792 D
Electric field for dipole correction = 0.000000 -0.000000 0.002150 Ry/Bohr/e
siesta: 4 -117980.1924 -117979.9539 -117980.0292 0.1038 -5.0475
Dipole moment in unit cell = -0.0000 0.0000 -7.7216 D
Electric field for dipole correction = 0.000000 -0.000000 0.002134 Ry/Bohr/e
siesta: 5 -117980.1864 -117979.9561 -117980.0352 0.1018 -5.0512
Dipole moment in unit cell = -0.0000 0.0000 -7.4867 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 6 -117980.1680 -117979.9655 -117980.0442 0.0925 -5.0616
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: 7 -117980.1529 -117979.9776 -117980.0553 0.0806 -5.0560
Dipole moment in unit cell = -0.0000 0.0000 -7.0359 D
Electric field for dipole correction = 0.000000 -0.000000 0.001945 Ry/Bohr/e
siesta: 8 -117980.1372 -117979.9939 -117980.0715 0.0594 -5.0484
Dipole moment in unit cell = -0.0000 0.0000 -7.0110 D
Electric field for dipole correction = 0.000000 -0.000000 0.001938 Ry/Bohr/e
siesta: 9 -117980.1293 -117980.0095 -117980.0903 0.0415 -5.0184
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: 10 -117980.1299 -117980.0282 -117980.1074 0.0331 -4.9938
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: 11 -117980.1306 -117980.0341 -117980.1130 0.0284 -4.9889
Dipole moment in unit cell = -0.0000 0.0000 -6.6520 D
Electric field for dipole correction = 0.000000 -0.000000 0.001839 Ry/Bohr/e
siesta: 12 -117980.1352 -117980.0482 -117980.1254 0.0273 -4.9787
Dipole moment in unit cell = -0.0000 0.0000 -6.6764 D
Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e
siesta: 13 -117980.1323 -117980.0628 -117980.1396 0.0271 -4.9844
Dipole moment in unit cell = -0.0000 0.0000 -6.6952 D
Electric field for dipole correction = 0.000000 -0.000000 0.001851 Ry/Bohr/e
siesta: 14 -117980.1319 -117980.0682 -117980.1455 0.0214 -4.9851
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: 15 -117980.1277 -117980.0828 -117980.1596 0.0190 -4.9942
Dipole moment in unit cell = -0.0000 0.0000 -6.8105 D
Electric field for dipole correction = 0.000000 -0.000000 0.001882 Ry/Bohr/e
siesta: 16 -117980.1263 -117980.0895 -117980.1666 0.0130 -5.0008
Dipole moment in unit cell = -0.0000 0.0000 -6.8408 D
Electric field for dipole correction = 0.000000 -0.000000 0.001891 Ry/Bohr/e
siesta: 17 -117980.1249 -117980.0969 -117980.1739 0.0058 -5.0077
Dipole moment in unit cell = -0.0000 0.0000 -6.8723 D
Electric field for dipole correction = 0.000000 -0.000000 0.001900 Ry/Bohr/e
siesta: 18 -117980.1240 -117980.1002 -117980.1774 0.0061 -5.0088
Dipole moment in unit cell = -0.0000 0.0000 -6.8892 D
Electric field for dipole correction = 0.000000 -0.000000 0.001904 Ry/Bohr/e
siesta: 19 -117980.1234 -117980.1045 -117980.1819 0.0042 -5.0095
Dipole moment in unit cell = -0.0000 0.0000 -6.8859 D
Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e
siesta: 20 -117980.1233 -117980.1061 -117980.1837 0.0029 -5.0107
Dipole moment in unit cell = -0.0000 0.0000 -6.8905 D
Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e
siesta: 21 -117980.1231 -117980.1065 -117980.1843 0.0024 -5.0117
Dipole moment in unit cell = -0.0000 0.0000 -6.9026 D
Electric field for dipole correction = 0.000000 -0.000000 0.001908 Ry/Bohr/e
siesta: 22 -117980.1230 -117980.1071 -117980.1849 0.0024 -5.0119
Dipole moment in unit cell = -0.0000 0.0000 -6.8982 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 23 -117980.1231 -117980.1092 -117980.1869 0.0022 -5.0112
Dipole moment in unit cell = -0.0000 0.0000 -6.8853 D
Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e
siesta: 24 -117980.1231 -117980.1134 -117980.1910 0.0019 -5.0102
Dipole moment in unit cell = -0.0000 0.0000 -6.8852 D
Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e
siesta: 25 -117980.1231 -117980.1136 -117980.1913 0.0019 -5.0102
Dipole moment in unit cell = -0.0000 0.0000 -6.8829 D
Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e
siesta: 26 -117980.1231 -117980.1166 -117980.1942 0.0014 -5.0101
Dipole moment in unit cell = -0.0000 0.0000 -6.8807 D
Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e
siesta: 27 -117980.1231 -117980.1167 -117980.1944 0.0012 -5.0099
Dipole moment in unit cell = -0.0000 0.0000 -6.8787 D
Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e
siesta: 28 -117980.1232 -117980.1177 -117980.1954 0.0009 -5.0098
Dipole moment in unit cell = -0.0000 0.0000 -6.8792 D
Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e
siesta: 29 -117980.1232 -117980.1186 -117980.1963 0.0008 -5.0099
Dipole moment in unit cell = -0.0000 0.0000 -6.8814 D
Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e
siesta: 30 -117980.1231 -117980.1195 -117980.1971 0.0007 -5.0100
Dipole moment in unit cell = -0.0000 0.0000 -6.8818 D
Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e
siesta: 31 -117980.1232 -117980.1198 -117980.1975 0.0006 -5.0100
Dipole moment in unit cell = -0.0000 0.0000 -6.8798 D
Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e
siesta: 32 -117980.1232 -117980.1209 -117980.1986 0.0003 -5.0102
Dipole moment in unit cell = -0.0000 0.0000 -6.8797 D
Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e
siesta: E_KS(eV) = -117980.1211
siesta: Atomic forces (eV/Ang):
1 -1.174218 0.362042 1.005202
2 0.621214 0.507275 0.093144
3 0.142889 -0.042348 -0.050669
4 -0.504916 0.173098 0.133210
5 -0.180640 -0.093235 0.044054
6 0.819026 0.338914 0.281582
7 -0.252041 0.514816 0.155249
8 -0.053667 -0.016356 0.026811
9 0.772468 0.557289 0.097760
10 -0.610524 0.550486 0.069272
11 -0.074058 -0.830242 0.286361
12 -0.275957 -1.257029 -0.041860
13 -0.185913 -0.037857 0.049614
14 0.024563 -0.039342 0.275722
15 0.407745 -0.042650 0.121435
16 0.028254 -0.146013 0.200401
17 -0.437039 0.081127 -0.448628
18 -0.014138 -0.693486 0.127901
19 0.038628 -0.095617 0.268584
20 -0.554875 0.251294 -0.177935
21 -0.097674 -0.013394 0.303664
22 0.397780 0.145406 2.219594
23 0.021186 -0.111066 0.175721
24 0.118851 -0.107526 0.552375
25 -0.065688 0.005544 0.214966
26 -0.002466 -0.040677 -0.021436
27 0.125003 0.115303 0.082691
28 0.022424 -0.069821 0.048339
29 -0.099453 0.163222 0.144503
30 -0.007095 -0.002205 -0.125641
31 -0.015112 -0.003897 0.051109
32 -0.073785 -0.179879 -0.185376
33 0.031471 -0.048162 0.032155
34 0.371299 -0.676195 -1.501852
35 -0.028884 0.029254 0.000449
36 0.045149 -0.059331 0.065197
37 -0.004137 0.102373 0.035065
38 -0.092747 0.013294 -0.029155
39 0.044731 0.238023 0.413372
40 0.028601 0.074912 0.017630
41 -0.016846 0.092295 0.136020
42 0.041848 -0.010245 -0.032889
43 -0.001195 0.004244 0.123424
44 -0.037881 0.180618 0.005864
45 -0.014716 -0.046106 0.047567
46 0.006735 0.001041 0.362984
47 0.033461 -0.028281 0.159698
48 -0.181844 0.120794 -0.114784
49 0.019824 -0.025410 0.271129
50 0.018013 -0.036869 0.128806
51 0.022567 0.047897 -0.413552
52 0.065640 -0.068863 0.247474
53 -0.039762 0.062373 -0.082719
54 -0.081679 -0.075313 0.250232
55 -0.011299 0.078400 0.191914
56 -0.051670 -0.052331 0.184181
57 0.019227 0.091330 0.126773
58 0.020127 -0.031710 -0.129028
59 -0.012594 0.092218 0.045838
60 0.021565 -0.015654 -0.205217
61 -0.020185 -0.027483 0.049675
62 -0.032313 -0.032824 -0.021206
63 0.029496 -0.022724 0.036088
64 0.088566 0.000896 -0.114148
65 -0.001059 -0.030706 0.038594
66 -0.048637 0.042577 -0.053666
67 0.045687 -0.100487 -0.192173
68 0.002088 0.116407 -0.164266
69 -0.105744 -0.080908 -0.174278
70 -0.018978 0.066396 -0.089249
71 0.062430 -0.060999 -0.137119
72 0.019822 0.053788 -0.057393
73 0.003071 0.009652 -0.032482
74 0.003119 0.009524 -0.004898
75 -0.002270 0.008155 -0.022015
76 -0.010298 0.007462 0.019555
77 0.003852 0.008226 -0.024829
78 0.012070 0.002445 0.032771
79 -0.005131 0.017657 0.049381
80 -0.001837 -0.025088 0.029724
81 0.014826 0.014973 0.029337
82 0.007108 -0.015944 0.018043
83 -0.006950 0.012229 0.025418
84 -0.003297 -0.015194 0.023461
85 -0.003263 0.025037 0.082786
86 -0.011733 0.048342 0.068896
87 -0.001303 0.027205 0.086496
88 0.002859 0.048076 0.059685
89 0.002452 0.026053 0.091746
90 0.005686 0.044687 0.079956
91 -0.004460 -0.027232 -0.123950
92 -0.004667 -0.011972 -0.113153
93 -0.003144 -0.020472 -0.112399
94 0.000006 -0.013755 -0.109453
95 0.006694 -0.024866 -0.124458
96 0.004023 -0.007576 -0.109518
97 -0.000036 0.025580 0.159171
98 -0.000295 0.018176 0.165687
99 0.000978 0.025402 0.157546
100 0.002999 0.018597 0.163793
101 -0.000367 0.023524 0.156506
102 -0.001117 0.018469 0.162072
103 0.002886 -0.017015 0.020188
104 0.002525 -0.020780 0.016721
105 -0.002997 -0.016094 0.020536
106 -0.002198 -0.019783 0.015840
107 0.000494 -0.014201 0.023619
108 0.000893 -0.018945 0.019678
109 0.001301 -0.170351 -0.169150
110 0.001928 -0.167604 -0.173892
111 -0.001022 -0.169464 -0.169405
112 -0.000979 -0.166566 -0.174782
113 -0.001354 -0.168788 -0.169868
114 -0.001826 -0.168210 -0.172711
115 -0.002113 0.066163 -0.204337
116 -0.002240 0.072859 -0.203524
117 0.000597 0.066131 -0.202517
118 0.000008 0.070508 -0.203961
119 0.001225 0.063723 -0.206015
120 0.000372 0.072488 -0.203967
121 -0.000534 0.067834 -0.342154
122 -0.000724 0.065461 -0.338898
123 0.000124 0.068808 -0.336968
124 0.000526 0.066400 -0.335754
125 0.000287 0.067440 -0.349830
126 0.000368 0.063974 -0.350095
127 -0.000059 -0.029861 -0.205231
128 -0.000071 -0.030605 -0.207453
129 0.000033 -0.030714 -0.210187
130 0.000025 -0.031092 -0.209631
131 0.000035 -0.028679 -0.196912
132 -0.000013 -0.028986 -0.195864
133 0.932587 0.245265 -1.685861
----------------------------------------
Tot 0.036607 -0.041602 -0.782353
----------------------------------------
Max 2.219594
Res 0.256775 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.219594 constrained
Stress-tensor-Voigt (kbar): -20.45 -19.54 -13.55 -0.40 -0.48 -0.09
(Free)E + p*V (eV/cell) -117921.1503
Target enthalpy (eV/cell) -117980.1988
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 6.723 1.838 -0.025 1.720 1.743 1.681 -0.088 -0.089 -0.087
0.007 0.005 0.005 0.006 0.008
2 6.753 1.845 -0.027 1.667 1.899 1.629 -0.081 -0.138 -0.071
0.007 0.006 0.004 0.006 0.007
3 6.738 1.850 -0.027 1.644 1.890 1.641 -0.075 -0.137 -0.076
0.006 0.006 0.004 0.006 0.006
4 6.750 1.869 -0.035 1.644 1.859 1.664 -0.078 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.745 1.847 -0.027 1.639 1.903 1.644 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.763 1.849 -0.029 1.641 1.888 1.673 -0.078 -0.136 -0.074
0.007 0.007 0.004 0.006 0.006
7 6.766 1.844 -0.028 1.643 1.919 1.655 -0.079 -0.142 -0.074
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.026 1.633 1.895 1.646 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.711 1.810 -0.010 1.727 1.691 1.713 -0.083 -0.075 -0.089
0.006 0.004 0.003 0.006 0.007
10 6.753 1.844 -0.026 1.666 1.903 1.627 -0.081 -0.138 -0.071
0.007 0.006 0.004 0.006 0.007
11 6.763 1.852 -0.030 1.663 1.899 1.638 -0.071 -0.137 -0.081
0.006 0.006 0.005 0.007 0.007
12 6.697 1.812 -0.008 1.687 1.687 1.735 -0.085 -0.076 -0.083
0.007 0.007 0.004 0.003 0.006
25 6.801 1.858 -0.041 1.762 1.748 1.749 -0.103 -0.106 -0.099
0.007 0.008 0.006 0.007 0.006
26 6.805 1.859 -0.042 1.759 1.757 1.749 -0.102 -0.109 -0.101
0.007 0.008 0.005 0.008 0.007
27 6.805 1.858 -0.042 1.765 1.750 1.750 -0.104 -0.107 -0.099
0.007 0.008 0.006 0.008 0.006
28 6.807 1.859 -0.042 1.753 1.767 1.748 -0.101 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.825 1.858 -0.045 1.778 1.754 1.762 -0.107 -0.105 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.041 1.758 1.739 1.759 -0.102 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.758 1.765 1.750 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.820 1.858 -0.044 1.773 1.745 1.769 -0.106 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
33 6.810 1.859 -0.043 1.759 1.763 1.750 -0.102 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.845 1.865 -0.051 1.800 1.725 1.788 -0.116 -0.091 -0.113
0.008 0.008 0.007 0.009 0.007
35 6.809 1.859 -0.043 1.759 1.756 1.755 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.813 1.858 -0.043 1.755 1.771 1.750 -0.102 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
49 6.821 1.854 -0.042 1.766 1.758 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.769 1.754 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.840 1.854 -0.044 1.779 1.760 1.777 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.041 1.768 1.755 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.772 1.760 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.041 1.768 1.754 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.823 1.855 -0.042 1.764 1.761 1.766 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.825 1.855 -0.043 1.767 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 1.760 1.767 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.831 1.855 -0.044 1.770 1.764 1.770 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.766 1.765 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.773 1.761 1.775 -0.108 -0.106 -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 1.767 -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 1.764 1.768 -0.108 -0.106 -0.106
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 1.763 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 1.766 1.748 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 1.747 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 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.766 1.748 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 1.786 -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 1.787 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 1.788 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 1.787 -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 1.759 -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 11.165 0.362 0.228 1.968 1.979 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.233 0.233 0.211
14 11.124 0.305 0.257 1.955 1.975 1.959 1.973 1.950 0.011
0.009 0.011 0.010 0.011 0.232 0.235 0.232
15 11.149 0.342 0.232 1.967 1.977 1.969 1.979 1.960 0.009
0.008 0.009 0.007 0.009 0.233 0.234 0.215
16 11.139 0.316 0.255 1.954 1.976 1.964 1.974 1.951 0.010
0.008 0.011 0.009 0.011 0.231 0.233 0.235
17 11.143 0.287 0.293 1.976 1.970 1.970 1.980 1.965 0.007
0.007 0.008 0.006 0.005 0.226 0.234 0.210
18 11.137 0.321 0.249 1.953 1.980 1.964 1.974 1.963 0.009
0.007 0.010 0.010 0.010 0.208 0.236 0.244
19 11.142 0.321 0.248 1.952 1.975 1.964 1.975 1.962 0.010
0.008 0.010 0.009 0.010 0.233 0.234 0.231
20 11.138 0.285 0.291 1.966 1.977 1.969 1.974 1.973 0.005
0.007 0.008 0.007 0.006 0.219 0.233 0.218
21 11.142 0.324 0.246 1.952 1.975 1.964 1.975 1.962 0.010
0.009 0.011 0.009 0.010 0.233 0.233 0.232
22 11.164 0.304 0.319 1.973 1.974 1.955 1.966 1.978 0.005
0.008 0.009 0.008 0.006 0.208 0.223 0.228
23 11.128 0.309 0.254 1.954 1.973 1.960 1.973 1.953 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.232
24 11.161 0.330 0.245 1.967 1.976 1.968 1.976 1.953 0.009
0.008 0.010 0.007 0.009 0.233 0.234 0.237
37 11.183 0.360 0.224 1.976 1.980 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.234
38 11.169 0.341 0.234 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.232
39 11.164 0.323 0.244 1.976 1.979 1.971 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.229 0.235
40 11.183 0.362 0.223 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
41 11.173 0.332 0.239 1.975 1.979 1.972 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.235
42 11.179 0.355 0.227 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
43 11.176 0.351 0.228 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
44 11.173 0.338 0.236 1.975 1.979 1.973 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.232
45 11.169 0.332 0.239 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.226 0.235
46 11.161 0.312 0.250 1.976 1.978 1.971 1.978 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.229 0.230
47 11.175 0.346 0.231 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.167 0.304 0.259 1.975 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.234 0.235 0.230
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 11.169 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 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 11.167 0.319 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 11.158 0.313 0.246 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.226 0.232
67 11.169 0.334 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.228
68 11.175 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 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 0.006 0.005 0.006 0.231 0.230 0.229
70 11.173 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 0.229 0.231
71 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 0.231 0.229 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 0.231
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 1.974 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 1.978 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 1.977 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 0.200 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 0.201 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 2.156 0.654 0.026 0.221 0.235 0.231 0.113 0.061 0.103
0.128 0.097 0.078 0.081 0.128
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1300 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (fractional):
0.45328944 0.43425711 0.38254383 1 1 O
0.48270285 0.91604665 0.37440791 1 2 O
0.98574146 0.17024953 0.37511517 1 3 O
0.98652640 0.66978672 0.37756538 1 4 O
0.64912964 0.17123695 0.37454120 1 5 O
0.65017465 0.67173502 0.37563191 1 6 O
0.81618859 0.42177001 0.37508782 1 7 O
0.81664032 0.92263996 0.37403423 1 8 O
0.15594096 0.42518368 0.38198368 1 9 O
0.15281241 0.91554744 0.37456791 1 10 O
0.31780867 0.16766481 0.37573512 1 11 O
0.31557179 0.66138753 0.38392620 1 12 O
0.65150419 0.33804843 0.36694981 2 13 Zn
0.65110544 0.83718463 0.36487697 2 14 Zn
0.98074570 0.33795581 0.36684864 2 15 Zn
0.98319913 0.83734610 0.36616182 2 16 Zn
0.31988538 0.32344105 0.36329419 2 17 Zn
0.31778855 0.83688565 0.36705076 2 18 Zn
0.48400891 0.08499545 0.36470208 2 19 Zn
0.49644555 0.58815167 0.36330934 2 20 Zn
0.15154157 0.08455737 0.36461077 2 21 Zn
0.12511445 0.60474801 0.35667253 2 22 Zn
0.81780560 0.08941920 0.36449637 2 23 Zn
0.81750231 0.58975310 0.36509212 2 24 Zn
0.64840430 0.33109946 0.32346566 1 25 O
0.65087928 0.82866389 0.32196178 1 26 O
0.98596533 0.33039178 0.32352950 1 27 O
0.98486608 0.82822521 0.32260427 1 28 O
0.31820189 0.33014334 0.32187857 1 29 O
0.31738174 0.82390056 0.32436425 1 30 O
0.48421247 0.08069762 0.32156953 1 31 O
0.48342960 0.58051097 0.32256594 1 32 O
0.15126085 0.08080910 0.32157551 1 33 O
0.15181513 0.58312890 0.31994908 1 34 O
0.81772980 0.08137180 0.32161644 1 35 O
0.81708364 0.58036073 0.32199002 1 36 O
0.81737448 0.41124888 0.30969033 2 37 Zn
0.81868791 0.91274618 0.30950355 2 38 Zn
0.15000487 0.40888327 0.30780186 2 39 Zn
0.15231807 0.91148186 0.30968013 2 40 Zn
0.48525824 0.41233309 0.30846409 2 41 Zn
0.48223396 0.91196871 0.30972199 2 42 Zn
0.65085693 0.16377896 0.30815828 2 43 Zn
0.65119027 0.66215394 0.30794041 2 44 Zn
0.31792104 0.16223095 0.30771562 2 45 Zn
0.32193908 0.66401042 0.30691799 2 46 Zn
0.98428647 0.16368602 0.30826095 2 47 Zn
0.97855274 0.66426958 0.30747260 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
0.30212096 0.50233292 0.39418136 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 -8.8210 D
Electric field for dipole correction = 0.000000 -0.000000 0.002438 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.4063 -117980.1886 -117980.2663 0.1468 -5.0089
Dipole moment in unit cell = 0.0000 -0.0000 6.9538 D
Electric field for dipole correction = -0.000000 0.000000 -0.001922 Ry/Bohr/e
siesta: 2 -118001.1672 -117978.4377 -117978.5169 0.9327 -3.4545
Dipole moment in unit cell = -0.0000 0.0000 -7.8282 D
Electric field for dipole correction = 0.000000 -0.000000 0.002164 Ry/Bohr/e
siesta: 3 -117980.2922 -117980.1973 -117980.2620 0.1203 -5.1162
Dipole moment in unit cell = -0.0000 0.0000 -7.7491 D
Electric field for dipole correction = 0.000000 -0.000000 0.002142 Ry/Bohr/e
siesta: 4 -117980.2887 -117980.1978 -117980.2810 0.1184 -5.1210
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 -117980.2742 -117980.1997 -117980.2836 0.1143 -5.1159
Dipole moment in unit cell = -0.0000 0.0000 -7.5652 D
Electric field for dipole correction = 0.000000 -0.000000 0.002091 Ry/Bohr/e
siesta: 6 -117980.2661 -117980.2010 -117980.2821 0.1069 -5.1186
Dipole moment in unit cell = -0.0000 0.0000 -7.5556 D
Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e
siesta: 7 -117980.2456 -117980.2022 -117980.2855 0.0882 -5.0819
Dipole moment in unit cell = -0.0000 0.0000 -7.3884 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 8 -117980.2434 -117980.2007 -117980.2807 0.0788 -5.0803
Dipole moment in unit cell = -0.0000 0.0000 -7.3421 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 9 -117980.2394 -117980.1938 -117980.2763 0.0516 -5.0343
Dipole moment in unit cell = -0.0000 0.0000 -7.3045 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 10 -117980.2412 -117980.1881 -117980.2695 0.0333 -5.0124
Dipole moment in unit cell = -0.0000 0.0000 -7.2009 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 11 -117980.2449 -117980.1855 -117980.2648 0.0349 -5.0144
Dipole moment in unit cell = -0.0000 0.0000 -7.1171 D
Electric field for dipole correction = 0.000000 -0.000000 0.001967 Ry/Bohr/e
siesta: 12 -117980.2443 -117980.1849 -117980.2624 0.0284 -5.0217
Dipole moment in unit cell = -0.0000 0.0000 -7.0540 D
Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e
siesta: 13 -117980.2408 -117980.1877 -117980.2660 0.0256 -5.0388
Dipole moment in unit cell = -0.0000 0.0000 -7.0937 D
Electric field for dipole correction = 0.000000 -0.000000 0.001961 Ry/Bohr/e
siesta: 14 -117980.2401 -117980.1886 -117980.2676 0.0204 -5.0371
Dipole moment in unit cell = -0.0000 0.0000 -7.1543 D
Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e
siesta: 15 -117980.2358 -117980.1936 -117980.2721 0.0103 -5.0465
Dipole moment in unit cell = -0.0000 0.0000 -7.1681 D
Electric field for dipole correction = 0.000000 -0.000000 0.001981 Ry/Bohr/e
siesta: 16 -117980.2352 -117980.1944 -117980.2732 0.0091 -5.0469
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: 17 -117980.2317 -117980.2012 -117980.2799 0.0069 -5.0542
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: 18 -117980.2315 -117980.2016 -117980.2809 0.0065 -5.0548
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: 19 -117980.2305 -117980.2064 -117980.2857 0.0056 -5.0560
Dipole moment in unit cell = -0.0000 0.0000 -7.3328 D
Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e
siesta: 20 -117980.2303 -117980.2075 -117980.2869 0.0053 -5.0553
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: 21 -117980.2303 -117980.2096 -117980.2890 0.0045 -5.0555
Dipole moment in unit cell = -0.0000 0.0000 -7.3217 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 22 -117980.2304 -117980.2132 -117980.2926 0.0040 -5.0581
Dipole moment in unit cell = -0.0000 0.0000 -7.3315 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 23 -117980.2303 -117980.2159 -117980.2954 0.0031 -5.0598
Dipole moment in unit cell = -0.0000 0.0000 -7.3296 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 24 -117980.2303 -117980.2165 -117980.2960 0.0030 -5.0599
Dipole moment in unit cell = -0.0000 0.0000 -7.3224 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 25 -117980.2303 -117980.2175 -117980.2970 0.0030 -5.0594
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: 26 -117980.2303 -117980.2195 -117980.2990 0.0027 -5.0601
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: 27 -117980.2302 -117980.2213 -117980.3009 0.0022 -5.0604
Dipole moment in unit cell = -0.0000 0.0000 -7.3186 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 28 -117980.2302 -117980.2227 -117980.3024 0.0020 -5.0601
Dipole moment in unit cell = -0.0000 0.0000 -7.3123 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 29 -117980.2303 -117980.2239 -117980.3035 0.0019 -5.0590
Dipole moment in unit cell = -0.0000 0.0000 -7.3051 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: 30 -117980.2304 -117980.2251 -117980.3047 0.0015 -5.0587
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: 31 -117980.2304 -117980.2254 -117980.3049 0.0013 -5.0586
Dipole moment in unit cell = -0.0000 0.0000 -7.3076 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 32 -117980.2304 -117980.2278 -117980.3073 0.0007 -5.0578
Dipole moment in unit cell = -0.0000 0.0000 -7.3070 D
Electric field for dipole correction = 0.000000 -0.000000 0.002020 Ry/Bohr/e
siesta: 33 -117980.2304 -117980.2279 -117980.3074 0.0007 -5.0577
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: 34 -117980.2303 -117980.2281 -117980.3076 0.0006 -5.0575
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: 35 -117980.2304 -117980.2295 -117980.3090 0.0004 -5.0577
Dipole moment in unit cell = -0.0000 0.0000 -7.3059 D
Electric field for dipole correction = 0.000000 -0.000000 0.002019 Ry/Bohr/e
siesta: E_KS(eV) = -117980.2296
siesta: Atomic forces (eV/Ang):
1 0.553731 -0.569439 0.277027
2 0.527787 0.532430 0.064156
3 0.112083 -0.037341 -0.054029
4 -0.874168 0.375115 0.371127
5 -0.155833 -0.017080 0.041918
6 0.600495 0.122065 0.237072
7 -0.253512 0.465597 0.206636
8 -0.011501 -0.068111 -0.020609
9 0.797951 0.507542 -0.084915
10 -0.537572 0.601321 0.066392
11 -0.033011 -0.810025 0.297569
12 -0.262625 -2.044185 -0.209683
13 -0.111060 -0.189060 0.072951
14 0.122495 0.038913 0.273729
15 0.466098 -0.229961 0.246777
16 -0.102025 -0.091313 0.098806
17 -0.565119 -0.465584 -0.831118
18 0.006068 -0.768577 0.297231
19 0.092751 -0.092345 0.328164
20 -0.277691 0.768414 -0.145430
21 -0.162380 -0.008913 0.352494
22 0.660853 0.051179 2.476322
23 -0.011119 -0.114773 0.220214
24 0.124578 -0.092274 0.533898
25 -0.095435 0.014645 0.211859
26 -0.029070 -0.055869 -0.034278
27 0.130418 0.135542 0.084905
28 0.045709 -0.083242 0.049809
29 -0.074445 0.157076 0.162575
30 -0.003197 0.033340 -0.246900
31 -0.031500 0.010050 0.021884
32 -0.041415 -0.243750 -0.270377
33 0.043384 -0.034857 0.014242
34 0.396095 -0.739114 -1.935877
35 -0.032864 0.037216 -0.021424
36 0.034939 -0.057825 0.039065
37 0.038341 0.126704 -0.016765
38 -0.101287 0.012617 -0.067828
39 0.012993 0.269497 0.299727
40 -0.025000 0.113058 -0.034881
41 -0.009140 0.052168 0.102979
42 0.074303 0.019596 -0.084831
43 -0.010557 -0.010368 0.149088
44 0.032018 0.208844 -0.001841
45 -0.021148 -0.052189 0.024875
46 -0.026013 0.054017 0.283294
47 0.054001 -0.027843 0.170209
48 -0.175066 0.135014 -0.242065
49 0.008670 -0.030116 0.344589
50 0.018174 -0.038410 0.166706
51 0.030420 0.044708 -0.277414
52 0.069891 -0.076769 0.307988
53 -0.038077 0.064962 -0.029288
54 -0.086304 -0.080193 0.303389
55 -0.014226 0.088066 0.259652
56 -0.060649 -0.062755 0.245720
57 0.017880 0.089738 0.181301
58 0.019950 -0.038043 -0.041738
59 -0.008665 0.098471 0.099060
60 0.030727 -0.027532 -0.069900
61 -0.015401 -0.025954 0.058747
62 -0.027444 -0.034298 -0.013249
63 0.030815 -0.026411 0.044494
64 0.086273 0.010468 -0.121329
65 -0.007246 -0.032164 0.050518
66 -0.052720 0.041944 -0.044585
67 0.032910 -0.103985 -0.191428
68 0.000036 0.120650 -0.160523
69 -0.103807 -0.083942 -0.161564
70 -0.015576 0.068290 -0.080809
71 0.073653 -0.065772 -0.141023
72 0.018650 0.059180 -0.047502
73 0.001818 0.009577 -0.034798
74 0.002180 0.009767 -0.005338
75 -0.002068 0.008743 -0.022920
76 -0.010266 0.006088 0.021274
77 0.004800 0.008443 -0.027492
78 0.012784 0.002850 0.031763
79 -0.003353 0.018516 0.050305
80 -0.001398 -0.026371 0.027387
81 0.014839 0.016185 0.026699
82 0.006716 -0.016575 0.015773
83 -0.008823 0.013291 0.025904
84 -0.003424 -0.016202 0.022654
85 -0.003045 0.024852 0.084861
86 -0.011578 0.049023 0.069924
87 -0.002038 0.026216 0.087089
88 0.002092 0.049091 0.059976
89 0.002995 0.025308 0.092447
90 0.006320 0.045353 0.079939
91 -0.005485 -0.027492 -0.123160
92 -0.004818 -0.011665 -0.111788
93 -0.002153 -0.020869 -0.111666
94 0.000561 -0.013406 -0.108635
95 0.006736 -0.025377 -0.125616
96 0.003649 -0.007646 -0.108661
97 0.000097 0.025896 0.158963
98 -0.000062 0.017916 0.165557
99 0.000954 0.025504 0.157000
100 0.002955 0.018380 0.163507
101 -0.000454 0.023778 0.156298
102 -0.001294 0.018280 0.162173
103 0.002677 -0.016879 0.020052
104 0.002377 -0.020800 0.016331
105 -0.003002 -0.015943 0.020641
106 -0.002142 -0.019723 0.015593
107 0.000730 -0.014122 0.023480
108 0.000985 -0.018940 0.019149
109 0.001289 -0.170523 -0.169037
110 0.001841 -0.167519 -0.173974
111 -0.001163 -0.169696 -0.169157
112 -0.001046 -0.166525 -0.174714
113 -0.001217 -0.168951 -0.169667
114 -0.001676 -0.168198 -0.172658
115 -0.002107 0.065961 -0.204165
116 -0.002196 0.072968 -0.203365
117 0.000704 0.065962 -0.202537
118 0.000078 0.070658 -0.203951
119 0.001100 0.063566 -0.206050
120 0.000235 0.072584 -0.203863
121 -0.000538 0.067918 -0.342132
122 -0.000703 0.065424 -0.338859
123 0.000087 0.068881 -0.336982
124 0.000484 0.066369 -0.335745
125 0.000305 0.067529 -0.349844
126 0.000383 0.063929 -0.350095
127 -0.000055 -0.029854 -0.205263
128 -0.000067 -0.030605 -0.207479
129 0.000029 -0.030711 -0.210219
130 0.000022 -0.031100 -0.209655
131 0.000038 -0.028677 -0.196943
132 -0.000009 -0.028993 -0.195893
133 -1.040890 2.218224 -0.319179
----------------------------------------
Tot -0.132936 -0.092276 -0.400805
----------------------------------------
Max 2.476322
Res 0.293189 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.476322 constrained
Stress-tensor-Voigt (kbar): -21.18 -19.54 -13.23 0.02 -0.90 0.54
(Free)E + p*V (eV/cell) -117920.8018
Target enthalpy (eV/cell) -117980.3091
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 6.788 1.837 -0.034 1.750 1.743 1.757 -0.100 -0.087 -0.112
0.008 0.005 0.005 0.007 0.009
2 6.751 1.845 -0.027 1.671 1.895 1.626 -0.081 -0.137 -0.071
0.007 0.006 0.004 0.006 0.007
3 6.734 1.849 -0.026 1.643 1.884 1.643 -0.075 -0.136 -0.076
0.006 0.006 0.004 0.006 0.006
4 6.752 1.868 -0.034 1.646 1.854 1.666 -0.079 -0.129 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.745 1.847 -0.027 1.639 1.901 1.646 -0.073 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.762 1.849 -0.029 1.642 1.887 1.672 -0.078 -0.136 -0.075
0.007 0.007 0.004 0.006 0.006
7 6.769 1.843 -0.028 1.647 1.924 1.651 -0.080 -0.143 -0.074
0.007 0.006 0.004 0.006 0.006
8 6.735 1.848 -0.025 1.635 1.892 1.643 -0.076 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
9 6.717 1.807 -0.010 1.725 1.714 1.703 -0.082 -0.078 -0.090
0.006 0.004 0.003 0.006 0.007
10 6.752 1.844 -0.026 1.669 1.901 1.626 -0.081 -0.138 -0.071
0.007 0.006 0.004 0.006 0.007
11 6.765 1.851 -0.030 1.662 1.900 1.641 -0.071 -0.138 -0.081
0.006 0.006 0.005 0.007 0.007
12 6.673 1.807 -0.003 1.635 1.708 1.730 -0.070 -0.079 -0.082
0.007 0.006 0.004 0.004 0.006
25 6.799 1.858 -0.041 1.762 1.743 1.749 -0.103 -0.105 -0.098
0.007 0.008 0.006 0.007 0.006
26 6.803 1.859 -0.041 1.759 1.755 1.748 -0.102 -0.109 -0.100
0.007 0.008 0.005 0.008 0.007
27 6.801 1.858 -0.041 1.762 1.749 1.748 -0.103 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
28 6.804 1.859 -0.041 1.752 1.765 1.748 -0.101 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
29 6.823 1.857 -0.044 1.779 1.750 1.762 -0.108 -0.104 -0.103
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.041 1.758 1.738 1.759 -0.101 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.810 1.859 -0.043 1.757 1.764 1.750 -0.102 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
32 6.822 1.858 -0.044 1.775 1.741 1.773 -0.107 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
33 6.808 1.859 -0.042 1.758 1.761 1.750 -0.102 -0.110 -0.100
0.007 0.008 0.005 0.008 0.007
34 6.846 1.865 -0.052 1.801 1.724 1.788 -0.116 -0.090 -0.114
0.008 0.008 0.007 0.009 0.007
35 6.809 1.860 -0.043 1.760 1.754 1.756 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.811 1.859 -0.043 1.754 1.771 1.748 -0.102 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
49 6.819 1.854 -0.041 1.765 1.757 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.820 1.855 -0.041 1.768 1.753 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.838 1.854 -0.044 1.778 1.759 1.775 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.818 1.854 -0.041 1.768 1.754 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.772 1.759 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.822 1.856 -0.042 1.763 1.760 1.766 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.822 1.855 -0.042 1.763 1.759 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.830 1.855 -0.043 1.769 1.762 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.765 1.764 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.772 1.760 1.774 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 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
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 1.767 -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 1.764 1.768 -0.108 -0.106 -0.106
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 1.763 1.768 -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 1.748 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 1.747 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 -0.106
0.007 0.008 0.005 0.007 0.006
82 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
83 6.818 1.855 -0.042 1.766 1.748 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 1.768 -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 1.788 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 1.788 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 1.787 -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 1.759 -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 11.167 0.369 0.228 1.969 1.980 1.971 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.233 0.232 0.206
14 11.122 0.302 0.259 1.954 1.974 1.959 1.973 1.951 0.011
0.009 0.011 0.010 0.011 0.232 0.234 0.232
15 11.148 0.342 0.230 1.968 1.978 1.969 1.979 1.960 0.009
0.008 0.009 0.007 0.009 0.232 0.233 0.217
16 11.137 0.315 0.255 1.953 1.976 1.964 1.975 1.951 0.010
0.008 0.011 0.009 0.011 0.230 0.232 0.235
17 11.139 0.282 0.300 1.977 1.970 1.970 1.980 1.964 0.007
0.007 0.008 0.006 0.004 0.222 0.234 0.208
18 11.131 0.315 0.250 1.952 1.979 1.964 1.974 1.963 0.009
0.007 0.010 0.010 0.010 0.212 0.235 0.241
19 11.140 0.319 0.248 1.951 1.975 1.964 1.975 1.962 0.010
0.008 0.010 0.008 0.010 0.233 0.234 0.231
20 11.137 0.285 0.294 1.967 1.977 1.969 1.973 1.974 0.005
0.007 0.008 0.007 0.006 0.213 0.231 0.221
21 11.141 0.323 0.246 1.952 1.974 1.964 1.975 1.962 0.010
0.009 0.010 0.009 0.010 0.233 0.233 0.231
22 11.163 0.299 0.327 1.972 1.973 1.954 1.963 1.978 0.005
0.008 0.010 0.008 0.006 0.208 0.222 0.229
23 11.127 0.311 0.253 1.954 1.973 1.959 1.973 1.954 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.231
24 11.160 0.327 0.247 1.967 1.976 1.969 1.976 1.953 0.009
0.008 0.010 0.007 0.009 0.233 0.234 0.236
37 11.187 0.367 0.220 1.976 1.980 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.235
38 11.170 0.344 0.232 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.224 0.231
39 11.169 0.331 0.240 1.976 1.979 1.972 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.229 0.235
40 11.186 0.368 0.220 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
41 11.176 0.335 0.238 1.975 1.979 1.972 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.236
42 11.183 0.360 0.224 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
43 11.178 0.357 0.225 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.224 0.235
44 11.175 0.342 0.234 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
45 11.171 0.338 0.236 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.236
46 11.163 0.317 0.247 1.976 1.978 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.005 0.233 0.229 0.229
47 11.177 0.351 0.229 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.172 0.310 0.256 1.975 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.234 0.235 0.230
61 11.167 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.232
62 11.169 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 0.230 0.232
63 11.166 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 0.228 0.232
64 11.168 0.320 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.230 0.231 0.232
65 11.167 0.324 0.240 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
66 11.158 0.315 0.245 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.227 0.232
67 11.169 0.334 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.228
68 11.176 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.232
69 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 0.231 0.230 0.229
70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.174 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 0.229 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 0.231
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 0.231
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 1.974 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 1.978 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 1.977 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 0.200 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 0.201 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 2.125 0.568 0.031 0.212 0.238 0.215 0.129 0.069 0.104
0.136 0.105 0.077 0.097 0.143
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1302 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (fractional):
0.45655125 0.43292488 0.38186442 1 1 O
0.48243779 0.91609933 0.37429433 1 2 O
0.98559162 0.17011851 0.37504327 1 3 O
0.98611584 0.67001768 0.37743811 1 4 O
0.64940938 0.17131016 0.37446937 1 5 O
0.64978859 0.67154685 0.37548665 1 6 O
0.81632413 0.42158342 0.37497793 1 7 O
0.81675895 0.92250241 0.37394639 1 8 O
0.15576857 0.42528010 0.38192305 1 9 O
0.15301519 0.91561066 0.37446901 1 10 O
0.31783052 0.16783814 0.37561864 1 11 O
0.31477098 0.65998633 0.38376854 1 12 O
0.65133978 0.33802749 0.36674480 2 13 Zn
0.65123334 0.83732592 0.36478686 2 14 Zn
0.98025598 0.33746135 0.36655981 2 15 Zn
0.98309549 0.83750866 0.36596264 2 16 Zn
0.32067722 0.32374486 0.36318829 2 17 Zn
0.31779304 0.83700926 0.36684216 2 18 Zn
0.48417039 0.08525620 0.36460620 2 19 Zn
0.49634768 0.58827697 0.36329418 2 20 Zn
0.15144811 0.08475671 0.36450915 2 21 Zn
0.12666828 0.60479939 0.35667132 2 22 Zn
0.81772308 0.08930909 0.36443926 2 23 Zn
0.81742932 0.58965275 0.36492512 2 24 Zn
0.64856524 0.33095201 0.32328009 1 25 O
0.65084818 0.82863819 0.32190682 1 26 O
0.98597517 0.33037562 0.32339661 1 27 O
0.98492697 0.82819685 0.32249435 1 28 O
0.31810509 0.33005153 0.32177309 1 29 O
0.31734173 0.82408317 0.32417390 1 30 O
0.48417532 0.08075284 0.32149148 1 31 O
0.48346226 0.58059866 0.32241996 1 32 O
0.15125653 0.08088332 0.32150673 1 33 O
0.15166894 0.58300973 0.31975908 1 34 O
0.81775798 0.08134176 0.32154943 1 35 O
0.81718117 0.58039888 0.32188277 1 36 O
0.81742850 0.41134267 0.30961162 2 37 Zn
0.81864194 0.91272844 0.30946259 2 38 Zn
0.14999845 0.40880574 0.30770358 2 39 Zn
0.15213373 0.91161984 0.30960882 2 40 Zn
0.48522665 0.41230122 0.30844714 2 41 Zn
0.48246371 0.91207098 0.30965899 2 42 Zn
0.65087027 0.16368254 0.30808894 2 43 Zn
0.65134622 0.66220036 0.30788646 2 44 Zn
0.31789705 0.16224055 0.30767017 2 45 Zn
0.32184073 0.66407286 0.30682124 2 46 Zn
0.98429921 0.16364374 0.30819243 2 47 Zn
0.97881993 0.66423253 0.30739805 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
0.29784424 0.50505032 0.39511170 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 -5.8785 D
Electric field for dipole correction = 0.000000 -0.000000 0.001625 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.4282 -117980.2132 -117980.2927 0.0771 -5.0366
Dipole moment in unit cell = -0.0000 0.0000 -53.4709 D
Electric field for dipole correction = 0.000000 -0.000000 0.014779 Ry/Bohr/e
siesta: 2 -118535.9851 -117970.1268 -117970.2173 6.0810 -1.9669
Dipole moment in unit cell = -0.0000 0.0000 -6.3503 D
Electric field for dipole correction = 0.000000 -0.000000 0.001755 Ry/Bohr/e
siesta: 3 -117980.3188 -117980.1903 -117980.3441 0.0773 -5.0151
Dipole moment in unit cell = -0.0000 0.0000 -6.5608 D
Electric field for dipole correction = 0.000000 -0.000000 0.001813 Ry/Bohr/e
siesta: 4 -117980.3010 -117980.1790 -117980.2663 0.0761 -5.0018
Dipole moment in unit cell = -0.0000 0.0000 -6.8136 D
Electric field for dipole correction = 0.000000 -0.000000 0.001883 Ry/Bohr/e
siesta: 5 -117980.2911 -117980.1654 -117980.2481 0.0727 -4.9858
Dipole moment in unit cell = -0.0000 0.0000 -6.9005 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 6 -117980.2881 -117980.1618 -117980.2405 0.0694 -4.9849
Dipole moment in unit cell = -0.0000 0.0000 -6.9186 D
Electric field for dipole correction = 0.000000 -0.000000 0.001912 Ry/Bohr/e
siesta: 7 -117980.2756 -117980.1722 -117980.2501 0.0449 -5.0437
Dipole moment in unit cell = -0.0000 0.0000 -6.9355 D
Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e
siesta: 8 -117980.2761 -117980.1771 -117980.2569 0.0320 -5.0693
Dipole moment in unit cell = -0.0000 0.0000 -7.1398 D
Electric field for dipole correction = 0.000000 -0.000000 0.001973 Ry/Bohr/e
siesta: 9 -117980.2746 -117980.1714 -117980.2534 0.0239 -5.0614
Dipole moment in unit cell = -0.0000 0.0000 -7.1293 D
Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e
siesta: 10 -117980.2731 -117980.1758 -117980.2546 0.0220 -5.0610
Dipole moment in unit cell = -0.0000 0.0000 -7.2590 D
Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e
siesta: 11 -117980.2720 -117980.1807 -117980.2601 0.0136 -5.0513
Dipole moment in unit cell = -0.0000 0.0000 -7.2699 D
Electric field for dipole correction = 0.000000 -0.000000 0.002009 Ry/Bohr/e
siesta: 12 -117980.2718 -117980.1829 -117980.2612 0.0126 -5.0502
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: 13 -117980.2703 -117980.1938 -117980.2722 0.0106 -5.0405
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: 14 -117980.2704 -117980.2144 -117980.2935 0.0062 -5.0381
Dipole moment in unit cell = -0.0000 0.0000 -7.1889 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 15 -117980.2701 -117980.2184 -117980.2970 0.0058 -5.0352
Dipole moment in unit cell = -0.0000 0.0000 -7.1272 D
Electric field for dipole correction = 0.000000 -0.000000 0.001970 Ry/Bohr/e
siesta: 16 -117980.2704 -117980.2293 -117980.3080 0.0036 -5.0352
Dipole moment in unit cell = -0.0000 0.0000 -7.1233 D
Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e
siesta: 17 -117980.2704 -117980.2303 -117980.3090 0.0035 -5.0353
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: 18 -117980.2703 -117980.2402 -117980.3189 0.0015 -5.0342
Dipole moment in unit cell = -0.0000 0.0000 -7.1011 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 19 -117980.2704 -117980.2407 -117980.3195 0.0015 -5.0346
Dipole moment in unit cell = -0.0000 0.0000 -7.1022 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 20 -117980.2704 -117980.2457 -117980.3245 0.0009 -5.0340
Dipole moment in unit cell = -0.0000 0.0000 -7.1024 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 21 -117980.2703 -117980.2464 -117980.3252 0.0008 -5.0340
Dipole moment in unit cell = -0.0000 0.0000 -7.1027 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 22 -117980.2704 -117980.2508 -117980.3295 0.0006 -5.0333
Dipole moment in unit cell = -0.0000 0.0000 -7.1038 D
Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e
siesta: 23 -117980.2704 -117980.2517 -117980.3304 0.0006 -5.0331
Dipole moment in unit cell = -0.0000 0.0000 -7.1042 D
Electric field for dipole correction = 0.000000 -0.000000 0.001964 Ry/Bohr/e
siesta: 24 -117980.2704 -117980.2527 -117980.3314 0.0006 -5.0331
Dipole moment in unit cell = -0.0000 0.0000 -7.1093 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 25 -117980.2703 -117980.2585 -117980.3372 0.0004 -5.0339
Dipole moment in unit cell = -0.0000 0.0000 -7.1095 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: E_KS(eV) = -117980.2599
siesta: Atomic forces (eV/Ang):
1 -0.656977 0.019015 0.802421
2 0.569535 0.519967 0.074590
3 0.126035 -0.039436 -0.052572
4 -0.704248 0.280626 0.257301
5 -0.167122 -0.050850 0.041098
6 0.698675 0.220161 0.260039
7 -0.255415 0.488270 0.183063
8 -0.030739 -0.044398 0.000462
9 0.763462 0.518251 -0.000771
10 -0.570646 0.578125 0.064358
11 -0.052425 -0.819967 0.295416
12 -0.276195 -1.685879 -0.107248
13 -0.143898 -0.120878 0.088129
14 0.076576 0.007765 0.281758
15 0.444082 -0.132214 0.178128
16 -0.046354 -0.114249 0.123755
17 -0.519398 -0.197820 -0.646191
18 -0.003247 -0.735143 0.252351
19 0.062965 -0.097578 0.298211
20 -0.405017 0.531521 -0.162050
21 -0.133004 -0.011628 0.332178
22 0.600180 0.103380 2.372028
23 0.003244 -0.114094 0.200562
24 0.121304 -0.104912 0.565168
25 -0.080852 0.009633 0.220476
26 -0.016855 -0.048851 -0.028945
27 0.127050 0.126310 0.088475
28 0.035308 -0.076541 0.049376
29 -0.085471 0.159226 0.153248
30 -0.004987 0.017054 -0.192085
31 -0.023869 0.004015 0.035899
32 -0.054604 -0.214090 -0.234835
33 0.037279 -0.040807 0.022793
34 0.382806 -0.709987 -1.740021
35 -0.031043 0.032980 -0.010769
36 0.039665 -0.058419 0.050731
37 0.015271 0.114706 0.004710
38 -0.098392 0.012843 -0.052327
39 0.031362 0.257207 0.348186
40 -0.001796 0.097677 -0.011993
41 -0.012793 0.070294 0.119203
42 0.059863 0.006260 -0.065011
43 -0.007305 -0.004849 0.143172
44 -0.000783 0.196575 -0.005470
45 -0.017334 -0.049118 0.034532
46 -0.008498 0.027958 0.313360
47 0.045251 -0.030588 0.168163
48 -0.179955 0.125072 -0.186259
49 0.013576 -0.027917 0.311898
50 0.018044 -0.037741 0.149845
51 0.026951 0.046107 -0.337898
52 0.067944 -0.073122 0.281026
53 -0.038795 0.063794 -0.053322
54 -0.084118 -0.077910 0.279760
55 -0.012954 0.083604 0.229496
56 -0.056453 -0.057997 0.218181
57 0.018528 0.090340 0.156979
58 0.020036 -0.035157 -0.080467
59 -0.010380 0.095501 0.075207
60 0.026532 -0.022170 -0.130165
61 -0.017495 -0.026573 0.054750
62 -0.029664 -0.033626 -0.016732
63 0.030134 -0.024669 0.040794
64 0.087315 0.006079 -0.117951
65 -0.004428 -0.031398 0.045251
66 -0.050790 0.042191 -0.048390
67 0.038677 -0.102319 -0.191495
68 0.000937 0.118566 -0.162023
69 -0.104566 -0.082505 -0.167014
70 -0.017106 0.067386 -0.084565
71 0.068511 -0.063519 -0.139183
72 0.019176 0.056610 -0.051890
73 0.002374 0.009609 -0.033721
74 0.002624 0.009644 -0.005058
75 -0.002164 0.008447 -0.022458
76 -0.010295 0.006758 0.020531
77 0.004380 0.008334 -0.026259
78 0.012466 0.002706 0.032323
79 -0.004156 0.018132 0.049917
80 -0.001598 -0.025746 0.028511
81 0.014832 0.015648 0.027933
82 0.006909 -0.016273 0.016849
83 -0.007969 0.012822 0.025719
84 -0.003400 -0.015697 0.023059
85 -0.003129 0.024993 0.083758
86 -0.011652 0.048677 0.069261
87 -0.001714 0.026730 0.086664
88 0.002443 0.048591 0.059655
89 0.002738 0.025693 0.091955
90 0.006033 0.045013 0.079773
91 -0.005012 -0.027399 -0.123736
92 -0.004747 -0.011809 -0.112631
93 -0.002593 -0.020708 -0.112225
94 0.000316 -0.013583 -0.109219
95 0.006701 -0.025163 -0.125289
96 0.003816 -0.007624 -0.109282
97 0.000018 0.025711 0.159247
98 -0.000175 0.018040 0.165771
99 0.000968 0.025413 0.157440
100 0.002976 0.018494 0.163797
101 -0.000416 0.023636 0.156592
102 -0.001224 0.018355 0.162302
103 0.002779 -0.016866 0.020188
104 0.002441 -0.020702 0.016606
105 -0.002992 -0.015944 0.020659
106 -0.002163 -0.019658 0.015809
107 0.000603 -0.014087 0.023622
108 0.000937 -0.018855 0.019479
109 0.001290 -0.170406 -0.169207
110 0.001877 -0.167520 -0.174031
111 -0.001096 -0.169555 -0.169388
112 -0.001013 -0.166507 -0.174843
113 -0.001277 -0.168835 -0.169878
114 -0.001743 -0.168167 -0.172781
115 -0.002109 0.065979 -0.204414
116 -0.002209 0.072784 -0.203627
117 0.000653 0.065966 -0.202703
118 0.000045 0.070455 -0.204148
119 0.001159 0.063559 -0.206209
120 0.000295 0.072408 -0.204100
121 -0.000531 0.067905 -0.341787
122 -0.000712 0.065484 -0.338527
123 0.000109 0.068868 -0.336623
124 0.000517 0.066432 -0.335405
125 0.000291 0.067504 -0.349480
126 0.000382 0.063998 -0.349750
127 -0.000055 -0.029893 -0.205439
128 -0.000069 -0.030635 -0.207662
129 0.000031 -0.030748 -0.210395
130 0.000023 -0.031125 -0.209838
131 0.000036 -0.028713 -0.197118
132 -0.000010 -0.029019 -0.196074
133 0.263626 1.152713 -1.107687
----------------------------------------
Tot -0.069227 -0.059588 -0.454690
----------------------------------------
Max 2.372028
Res 0.261387 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.372028 constrained
Stress-tensor-Voigt (kbar): -20.67 -19.49 -13.37 -0.25 -0.69 0.19
(Free)E + p*V (eV/cell) -117921.3029
Target enthalpy (eV/cell) -117980.3386
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 1.835 -0.028 1.735 1.742 1.715 -0.094 -0.087 -0.098
0.007 0.005 0.005 0.007 0.008
2 6.752 1.845 -0.027 1.670 1.897 1.628 -0.081 -0.137 -0.071
0.007 0.006 0.004 0.006 0.007
3 6.736 1.850 -0.026 1.643 1.887 1.642 -0.075 -0.136 -0.076
0.006 0.006 0.004 0.006 0.006
4 6.751 1.868 -0.035 1.645 1.856 1.665 -0.079 -0.130 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.745 1.847 -0.027 1.639 1.902 1.645 -0.073 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.762 1.849 -0.029 1.641 1.887 1.673 -0.078 -0.136 -0.075
0.007 0.007 0.004 0.006 0.006
7 6.767 1.843 -0.028 1.645 1.922 1.653 -0.080 -0.142 -0.074
0.007 0.006 0.004 0.006 0.006
8 6.737 1.848 -0.026 1.634 1.893 1.645 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.715 1.809 -0.011 1.726 1.704 1.708 -0.083 -0.077 -0.090
0.006 0.004 0.003 0.006 0.007
10 6.753 1.844 -0.026 1.668 1.902 1.626 -0.081 -0.138 -0.071
0.007 0.006 0.004 0.006 0.007
11 6.764 1.851 -0.030 1.662 1.899 1.640 -0.071 -0.138 -0.081
0.006 0.006 0.005 0.007 0.007
12 6.683 1.809 -0.005 1.659 1.698 1.733 -0.077 -0.077 -0.082
0.007 0.006 0.004 0.004 0.006
25 6.800 1.858 -0.041 1.762 1.745 1.749 -0.103 -0.106 -0.098
0.007 0.008 0.006 0.007 0.006
26 6.804 1.859 -0.042 1.759 1.756 1.748 -0.102 -0.109 -0.100
0.007 0.008 0.005 0.008 0.007
27 6.803 1.858 -0.041 1.764 1.750 1.749 -0.103 -0.107 -0.099
0.007 0.008 0.006 0.007 0.006
28 6.805 1.859 -0.042 1.752 1.766 1.748 -0.101 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.824 1.857 -0.044 1.778 1.752 1.762 -0.108 -0.105 -0.103
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.041 1.758 1.738 1.759 -0.102 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.810 1.859 -0.043 1.758 1.764 1.750 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.821 1.858 -0.044 1.774 1.743 1.771 -0.107 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
33 6.809 1.859 -0.042 1.759 1.762 1.750 -0.102 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.845 1.865 -0.052 1.801 1.724 1.788 -0.116 -0.090 -0.114
0.008 0.008 0.007 0.009 0.007
35 6.809 1.859 -0.043 1.760 1.755 1.756 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.812 1.858 -0.043 1.755 1.771 1.749 -0.102 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
49 6.820 1.854 -0.041 1.765 1.757 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.820 1.855 -0.041 1.768 1.754 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.839 1.854 -0.044 1.779 1.760 1.776 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.819 1.854 -0.041 1.768 1.755 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.772 1.760 1.772 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.041 1.768 1.754 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.822 1.855 -0.042 1.764 1.760 1.766 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.855 -0.043 1.767 1.761 1.765 -0.105 -0.107 -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 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.830 1.855 -0.043 1.770 1.763 1.770 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.766 1.764 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.773 1.761 1.774 -0.108 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
73 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
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 1.767 -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 1.764 1.768 -0.108 -0.106 -0.106
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 1.763 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.766 1.748 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 1.747 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 -0.106
0.007 0.008 0.005 0.007 0.006
82 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
83 6.818 1.855 -0.042 1.766 1.748 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 1.768 -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 1.788 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 1.786 -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 1.787 -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 1.759 -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 11.166 0.366 0.228 1.968 1.980 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.233 0.233 0.208
14 11.123 0.304 0.258 1.954 1.975 1.959 1.973 1.950 0.011
0.009 0.011 0.010 0.011 0.232 0.234 0.232
15 11.148 0.342 0.231 1.967 1.978 1.969 1.979 1.960 0.009
0.008 0.009 0.007 0.009 0.232 0.233 0.216
16 11.138 0.316 0.255 1.954 1.976 1.964 1.974 1.951 0.010
0.008 0.011 0.009 0.011 0.231 0.233 0.235
17 11.140 0.283 0.297 1.977 1.970 1.970 1.980 1.964 0.007
0.007 0.008 0.006 0.004 0.223 0.234 0.209
18 11.134 0.317 0.249 1.953 1.980 1.964 1.974 1.963 0.009
0.007 0.010 0.010 0.010 0.210 0.235 0.243
19 11.141 0.320 0.248 1.951 1.975 1.964 1.975 1.962 0.010
0.008 0.010 0.009 0.010 0.233 0.234 0.231
20 11.137 0.285 0.293 1.967 1.977 1.969 1.974 1.973 0.005
0.007 0.008 0.007 0.006 0.216 0.232 0.219
21 11.141 0.323 0.246 1.952 1.975 1.964 1.975 1.962 0.010
0.009 0.011 0.009 0.010 0.233 0.233 0.231
22 11.163 0.301 0.323 1.973 1.973 1.955 1.965 1.978 0.005
0.008 0.010 0.008 0.005 0.208 0.222 0.228
23 11.128 0.310 0.254 1.954 1.973 1.960 1.973 1.954 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.232
24 11.161 0.328 0.246 1.967 1.976 1.968 1.976 1.953 0.009
0.008 0.010 0.007 0.009 0.233 0.234 0.237
37 11.185 0.364 0.222 1.976 1.980 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.234
38 11.170 0.343 0.233 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.231
39 11.166 0.327 0.242 1.976 1.979 1.971 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.229 0.235
40 11.185 0.365 0.221 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
41 11.175 0.333 0.238 1.975 1.979 1.972 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.236
42 11.181 0.358 0.225 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
43 11.177 0.354 0.226 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
44 11.174 0.341 0.235 1.975 1.979 1.973 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.232
45 11.170 0.335 0.237 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.226 0.236
46 11.162 0.315 0.249 1.976 1.978 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.005 0.233 0.229 0.230
47 11.176 0.349 0.230 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.170 0.307 0.258 1.975 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.234 0.235 0.230
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 11.169 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 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 11.168 0.320 0.244 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.006 0.230 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 0.228 0.232
66 11.158 0.314 0.246 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.226 0.232
67 11.169 0.334 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.228
68 11.176 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.232
69 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 0.231 0.230 0.229
70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 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 0.231 0.229 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 0.231
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 0.231
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 1.974 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 1.978 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 1.977 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 0.200 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 2.147 0.611 0.028 0.217 0.237 0.223 0.122 0.065 0.106
0.133 0.102 0.077 0.090 0.136
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0390
* Maximum dynamic memory allocated = 1306 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (fractional):
0.45056689 0.43428071 0.38321969 1 1 O
0.48515454 0.91799446 0.37446894 1 2 O
0.98628075 0.17009726 0.37506673 1 3 O
0.98346845 0.67084519 0.37778534 1 4 O
0.64841744 0.17104926 0.37457450 1 5 O
0.65318007 0.67255224 0.37585361 1 6 O
0.81508970 0.42359065 0.37524362 1 7 O
0.81651172 0.92246889 0.37403149 1 8 O
0.15923398 0.42712664 0.38198085 1 9 O
0.15035370 0.91771327 0.37462053 1 10 O
0.31758290 0.16460235 0.37598872 1 11 O
0.31434967 0.65502825 0.38382700 1 12 O
0.65087649 0.33759531 0.36701938 2 13 Zn
0.65144092 0.83721873 0.36511958 2 14 Zn
0.98264724 0.33744336 0.36699374 2 15 Zn
0.98299512 0.83692433 0.36626268 2 16 Zn
0.31766916 0.32271157 0.36272660 2 17 Zn
0.31777468 0.83413886 0.36726349 2 18 Zn
0.48428677 0.08463958 0.36495885 2 19 Zn
0.49469184 0.59014531 0.36316741 2 20 Zn
0.15096348 0.08452097 0.36489697 2 21 Zn
0.12776351 0.60513674 0.35874209 2 22 Zn
0.81781667 0.08898829 0.36466932 2 23 Zn
0.81802390 0.58935690 0.36557927 2 24 Zn
0.64806066 0.33113024 0.32365140 1 25 O
0.65080534 0.82848015 0.32193456 1 26 O
0.98651470 0.33086391 0.32360195 1 27 O
0.98502083 0.82793775 0.32264342 1 28 O
0.31782908 0.33073595 0.32200851 1 29 O
0.31735876 0.82397090 0.32418986 1 30 O
0.48410799 0.08071461 0.32159807 1 31 O
0.48319481 0.57971289 0.32235583 1 32 O
0.15142179 0.08065904 0.32159294 1 33 O
0.15346414 0.58046759 0.31842412 1 34 O
0.81759666 0.08149415 0.32160465 1 35 O
0.81725853 0.58014347 0.32203045 1 36 O
0.81744240 0.41168151 0.30969163 2 37 Zn
0.81826108 0.91279361 0.30945643 2 38 Zn
0.15014017 0.40984308 0.30810215 2 39 Zn
0.15230373 0.91185233 0.30966712 2 40 Zn
0.48520183 0.41259502 0.30856749 2 41 Zn
0.48250085 0.91199579 0.30966302 2 42 Zn
0.65082584 0.16375737 0.30828072 2 43 Zn
0.65119246 0.66289126 0.30793371 2 44 Zn
0.31784527 0.16204747 0.30774413 2 45 Zn
0.32189885 0.66411728 0.30718794 2 46 Zn
0.98448247 0.16357004 0.30840523 2 47 Zn
0.97778463 0.66473633 0.30730743 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
0.30310747 0.50674387 0.39324811 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 -8.3777 D
Electric field for dipole correction = 0.000000 -0.000000 0.002316 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.8774 -117980.5282 -117980.6069 0.1620 -5.0665
Dipole moment in unit cell = 0.0000 -0.0000 1.8508 D
Electric field for dipole correction = -0.000000 0.000000 -0.000512 Ry/Bohr/e
siesta: 2 -117989.9111 -117979.7728 -117979.8527 0.7157 -4.1876
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: 3 -117980.7919 -117980.5518 -117980.6252 0.1414 -5.1211
Dipole moment in unit cell = -0.0000 0.0000 -7.5966 D
Electric field for dipole correction = 0.000000 -0.000000 0.002100 Ry/Bohr/e
siesta: 4 -117980.7859 -117980.5559 -117980.6396 0.1355 -5.1217
Dipole moment in unit cell = -0.0000 0.0000 -7.6576 D
Electric field for dipole correction = 0.000000 -0.000000 0.002117 Ry/Bohr/e
siesta: 5 -117980.7746 -117980.5582 -117980.6443 0.1323 -5.1130
Dipole moment in unit cell = -0.0000 0.0000 -7.5350 D
Electric field for dipole correction = 0.000000 -0.000000 0.002083 Ry/Bohr/e
siesta: 6 -117980.7336 -117980.5753 -117980.6598 0.0948 -5.0685
Dipole moment in unit cell = -0.0000 0.0000 -7.5287 D
Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e
siesta: 7 -117980.7258 -117980.5772 -117980.6639 0.0919 -5.0726
Dipole moment in unit cell = -0.0000 0.0000 -7.3817 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 8 -117980.7063 -117980.5857 -117980.6708 0.0553 -5.0401
Dipole moment in unit cell = -0.0000 0.0000 -7.3513 D
Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e
siesta: 9 -117980.7027 -117980.5878 -117980.6699 0.0529 -5.0374
Dipole moment in unit cell = -0.0000 0.0000 -7.2139 D
Electric field for dipole correction = 0.000000 -0.000000 0.001994 Ry/Bohr/e
siesta: 10 -117980.7096 -117980.5886 -117980.6693 0.0476 -5.0245
Dipole moment in unit cell = -0.0000 0.0000 -7.1436 D
Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e
siesta: 11 -117980.7071 -117980.5934 -117980.6710 0.0327 -5.0316
Dipole moment in unit cell = -0.0000 0.0000 -7.0506 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 12 -117980.7028 -117980.6009 -117980.6785 0.0191 -5.0446
Dipole moment in unit cell = -0.0000 0.0000 -7.0957 D
Electric field for dipole correction = 0.000000 -0.000000 0.001961 Ry/Bohr/e
siesta: 13 -117980.7000 -117980.6040 -117980.6839 0.0231 -5.0414
Dipole moment in unit cell = -0.0000 0.0000 -7.1332 D
Electric field for dipole correction = 0.000000 -0.000000 0.001972 Ry/Bohr/e
siesta: 14 -117980.6906 -117980.6280 -117980.7073 0.0227 -5.0539
Dipole moment in unit cell = -0.0000 0.0000 -7.2285 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 15 -117980.6894 -117980.6329 -117980.7146 0.0219 -5.0487
Dipole moment in unit cell = -0.0000 0.0000 -7.2529 D
Electric field for dipole correction = 0.000000 -0.000000 0.002005 Ry/Bohr/e
siesta: 16 -117980.6884 -117980.6362 -117980.7169 0.0244 -5.0480
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: 17 -117980.6875 -117980.6413 -117980.7221 0.0214 -5.0508
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: 18 -117980.6868 -117980.6451 -117980.7261 0.0200 -5.0506
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: 19 -117980.6858 -117980.6502 -117980.7307 0.0127 -5.0553
Dipole moment in unit cell = -0.0000 0.0000 -7.3143 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 20 -117980.6855 -117980.6517 -117980.7324 0.0098 -5.0576
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: 21 -117980.6856 -117980.6512 -117980.7320 0.0106 -5.0569
Dipole moment in unit cell = -0.0000 0.0000 -7.3189 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 22 -117980.6855 -117980.6544 -117980.7351 0.0083 -5.0572
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: 23 -117980.6855 -117980.6571 -117980.7378 0.0059 -5.0583
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: 24 -117980.6855 -117980.6679 -117980.7485 0.0052 -5.0638
Dipole moment in unit cell = -0.0000 0.0000 -7.2647 D
Electric field for dipole correction = 0.000000 -0.000000 0.002008 Ry/Bohr/e
siesta: 25 -117980.6854 -117980.6719 -117980.7530 0.0017 -5.0658
Dipole moment in unit cell = -0.0000 0.0000 -7.2618 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 26 -117980.6854 -117980.6718 -117980.7530 0.0016 -5.0648
Dipole moment in unit cell = -0.0000 0.0000 -7.2611 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 27 -117980.6855 -117980.6724 -117980.7535 0.0016 -5.0642
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: 28 -117980.6853 -117980.6777 -117980.7588 0.0013 -5.0608
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: 29 -117980.6854 -117980.6794 -117980.7604 0.0011 -5.0611
Dipole moment in unit cell = -0.0000 0.0000 -7.2714 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 30 -117980.6854 -117980.6814 -117980.7625 0.0007 -5.0601
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: 31 -117980.6853 -117980.6820 -117980.7630 0.0008 -5.0597
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: 32 -117980.6854 -117980.6819 -117980.7629 0.0007 -5.0598
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: 33 -117980.6854 -117980.6825 -117980.7636 0.0006 -5.0599
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: 34 -117980.6854 -117980.6826 -117980.7636 0.0006 -5.0599
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: 35 -117980.6853 -117980.6837 -117980.7648 0.0004 -5.0597
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: E_KS(eV) = -117980.6843
siesta: Atomic forces (eV/Ang):
1 1.109231 -0.668184 -0.178854
2 -0.216990 -0.079552 0.062538
3 -0.049950 0.042104 -0.002301
4 -0.578345 0.359602 0.397484
5 0.004857 0.010109 0.059095
6 -0.214036 -0.153821 0.129918
7 0.071853 -0.185095 0.187846
8 0.050040 -0.012993 0.008878
9 0.191723 0.384378 -0.318318
10 0.196673 -0.022626 0.052796
11 -0.007581 -0.089702 0.145707
12 -0.238043 0.134764 -0.575369
13 0.035727 0.017560 0.121162
14 0.136735 0.056153 0.146246
15 0.088111 0.158131 0.285662
16 -0.171423 0.098835 -0.009661
17 -0.233374 -0.809677 -0.142329
18 -0.000764 -0.034740 0.304659
19 0.047723 0.017219 0.224697
20 0.674705 0.483437 -0.121616
21 -0.079327 0.026935 0.262218
22 0.878002 -0.367095 -0.317517
23 -0.039888 -0.009344 0.249257
24 0.000495 -0.028522 0.128900
25 -0.057658 0.025420 0.160247
26 -0.041946 -0.003038 0.036003
27 0.017172 0.033097 0.149211
28 0.013579 -0.002400 0.047956
29 0.023405 -0.011528 -0.030338
30 0.018950 0.059043 0.034853
31 -0.032092 0.012451 0.039132
32 0.067434 -0.072977 -0.026429
33 0.037643 0.017500 0.053150
34 -0.327097 0.073017 0.809082
35 -0.008595 0.007102 0.031697
36 -0.042926 0.018209 0.081424
37 0.028603 0.013057 0.013987
38 -0.004192 -0.003209 -0.013010
39 -0.056118 0.113515 0.065221
40 -0.060541 0.012393 -0.023964
41 0.006111 -0.082865 0.011007
42 0.060938 0.042670 -0.044986
43 -0.029089 0.009485 0.140534
44 0.105454 -0.007330 0.008817
45 -0.008211 0.004850 0.003353
46 -0.048715 0.069982 -0.037714
47 0.026025 0.026631 0.178357
48 0.001031 -0.027425 0.031543
49 -0.008396 -0.036169 0.350864
50 0.013888 -0.040406 0.160156
51 0.027445 -0.043921 -0.273575
52 0.064167 -0.063387 0.303849
53 -0.021946 0.044093 0.020466
54 -0.075786 -0.068994 0.290427
55 -0.015886 0.084764 0.294598
56 -0.051512 -0.056303 0.243255
57 0.010784 0.072624 0.222883
58 -0.028758 0.000737 -0.156442
59 0.000014 0.087197 0.125699
60 0.083106 0.011857 -0.066152
61 -0.008797 -0.010891 0.070469
62 -0.016824 -0.031242 -0.010236
63 0.034077 -0.019635 0.050033
64 0.037964 0.027072 -0.095998
65 -0.016790 -0.023392 0.056884
66 -0.018769 0.017727 0.047578
67 -0.012593 -0.069111 -0.167378
68 -0.003541 0.065266 -0.142201
69 -0.051130 -0.064456 -0.130032
70 -0.007063 0.051539 -0.080880
71 0.066641 -0.063320 -0.131392
72 0.014000 0.052853 -0.054179
73 0.000117 0.006897 -0.037776
74 -0.001437 0.009964 -0.010387
75 -0.000935 0.007900 -0.024806
76 -0.001219 0.003651 0.005090
77 0.005430 0.007210 -0.031591
78 0.007284 0.007195 0.005322
79 0.004274 0.011541 0.032762
80 -0.000485 -0.016270 0.013570
81 0.005551 0.011733 0.009082
82 0.003998 -0.011825 0.011384
83 -0.007404 0.010866 0.021397
84 -0.001807 -0.014102 0.022110
85 -0.001486 0.030820 0.089654
86 -0.004260 0.043450 0.076419
87 -0.003485 0.032499 0.089953
88 -0.001413 0.045095 0.076251
89 0.002892 0.027703 0.095000
90 0.002627 0.040664 0.083262
91 -0.005223 -0.023756 -0.109046
92 -0.001647 -0.013686 -0.108652
93 0.001914 -0.022535 -0.107809
94 0.001975 -0.014146 -0.107644
95 0.002397 -0.023127 -0.119528
96 -0.000878 -0.009949 -0.106396
97 0.000417 0.024402 0.157075
98 0.000700 0.018918 0.161261
99 0.000455 0.023989 0.155447
100 0.001394 0.019691 0.160549
101 -0.000366 0.023037 0.156047
102 -0.000573 0.019509 0.160397
103 0.001970 -0.016606 0.017828
104 0.001995 -0.020182 0.016159
105 -0.002114 -0.016121 0.017387
106 -0.001195 -0.018832 0.014609
107 0.000514 -0.014500 0.019227
108 0.000395 -0.018178 0.017538
109 0.000626 -0.170620 -0.169084
110 0.001010 -0.168244 -0.172432
111 -0.000962 -0.169838 -0.168995
112 -0.000606 -0.167467 -0.172473
113 -0.000727 -0.168777 -0.169718
114 -0.001273 -0.168631 -0.171973
115 -0.001366 0.067101 -0.203234
116 -0.001611 0.072109 -0.203250
117 0.000360 0.067192 -0.202423
118 -0.000172 0.069920 -0.204225
119 0.000717 0.064727 -0.204996
120 -0.000078 0.071522 -0.203020
121 -0.000320 0.067610 -0.341933
122 -0.000463 0.065854 -0.338919
123 -0.000028 0.068670 -0.336710
124 0.000366 0.066802 -0.335761
125 0.000251 0.067190 -0.349834
126 0.000268 0.064358 -0.350209
127 -0.000040 -0.029929 -0.205385
128 -0.000037 -0.030601 -0.207639
129 0.000017 -0.030751 -0.210321
130 0.000003 -0.031061 -0.209813
131 0.000039 -0.028766 -0.197082
132 -0.000023 -0.029021 -0.196038
133 -1.047820 0.218122 0.737275
----------------------------------------
Tot 0.318121 -0.409581 -0.118117
----------------------------------------
Max 1.109231
Res 0.171235 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.109231 constrained
Stress-tensor-Voigt (kbar): -21.32 -20.98 -11.57 0.08 -0.37 0.37
(Free)E + p*V (eV/cell) -117921.3564
Target enthalpy (eV/cell) -117980.7653
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 6.787 1.833 -0.031 1.746 1.738 1.769 -0.100 -0.086 -0.114
0.007 0.005 0.004 0.007 0.008
2 6.753 1.845 -0.027 1.665 1.903 1.628 -0.079 -0.138 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.741 1.848 -0.026 1.644 1.893 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.762 1.864 -0.035 1.654 1.861 1.667 -0.079 -0.131 -0.072
0.007 0.007 0.006 0.007 0.006
5 6.747 1.846 -0.027 1.640 1.904 1.645 -0.073 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.760 1.850 -0.029 1.639 1.890 1.671 -0.077 -0.136 -0.076
0.007 0.006 0.004 0.006 0.006
7 6.763 1.843 -0.028 1.642 1.918 1.654 -0.077 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.636 1.893 1.645 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.733 1.808 -0.013 1.721 1.725 1.727 -0.086 -0.080 -0.096
0.006 0.004 0.003 0.006 0.007
10 6.753 1.844 -0.026 1.665 1.903 1.629 -0.079 -0.139 -0.073
0.007 0.006 0.004 0.006 0.007
11 6.758 1.853 -0.030 1.667 1.894 1.631 -0.073 -0.136 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.741 1.812 -0.015 1.733 1.718 1.734 -0.102 -0.081 -0.086
0.008 0.007 0.004 0.004 0.006
25 6.797 1.858 -0.040 1.763 1.739 1.750 -0.103 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.803 1.859 -0.042 1.756 1.758 1.748 -0.101 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.800 1.858 -0.041 1.762 1.747 1.748 -0.103 -0.106 -0.098
0.006 0.008 0.006 0.007 0.006
28 6.801 1.859 -0.041 1.749 1.762 1.747 -0.100 -0.110 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.828 1.858 -0.045 1.785 1.745 1.767 -0.110 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.755 1.739 1.760 -0.101 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.807 1.859 -0.042 1.755 1.763 1.748 -0.101 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
32 6.823 1.858 -0.045 1.774 1.739 1.778 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.807 1.859 -0.042 1.756 1.762 1.749 -0.101 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.821 1.862 -0.046 1.777 1.734 1.774 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.808 1.860 -0.043 1.758 1.756 1.755 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.806 1.859 -0.042 1.748 1.769 1.748 -0.100 -0.110 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.819 1.854 -0.041 1.764 1.756 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.820 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.835 1.854 -0.043 1.776 1.763 1.771 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.818 1.854 -0.041 1.768 1.754 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.772 1.759 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
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 6.820 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
56 6.823 1.856 -0.043 1.766 1.760 1.765 -0.105 -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 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.831 1.856 -0.044 1.769 1.763 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.764 1.771 -0.107 -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 6.830 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 1.764 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 1.764 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.818 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 1.765 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 1.786 -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 1.760 -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 1.735 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 11.168 0.373 0.225 1.969 1.980 1.970 1.982 1.962 0.008
0.007 0.009 0.006 0.008 0.232 0.231 0.205
14 11.121 0.299 0.261 1.953 1.974 1.959 1.973 1.950 0.011
0.009 0.011 0.010 0.011 0.232 0.236 0.233
15 11.156 0.356 0.223 1.970 1.978 1.970 1.980 1.961 0.009
0.007 0.009 0.007 0.009 0.231 0.231 0.215
16 11.133 0.310 0.258 1.953 1.976 1.964 1.975 1.952 0.010
0.008 0.011 0.009 0.011 0.229 0.234 0.235
17 11.143 0.294 0.291 1.978 1.971 1.969 1.981 1.966 0.006
0.008 0.008 0.006 0.004 0.224 0.231 0.207
18 11.155 0.349 0.231 1.957 1.981 1.968 1.977 1.970 0.008
0.007 0.009 0.008 0.009 0.206 0.231 0.243
19 11.132 0.310 0.254 1.949 1.974 1.963 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.231
20 11.144 0.298 0.289 1.969 1.978 1.969 1.974 1.975 0.005
0.007 0.008 0.007 0.006 0.213 0.230 0.217
21 11.134 0.312 0.253 1.950 1.974 1.963 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.231
22 11.183 0.322 0.303 1.971 1.975 1.967 1.967 1.977 0.004
0.008 0.009 0.008 0.006 0.209 0.232 0.225
23 11.127 0.313 0.252 1.954 1.973 1.960 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.232 0.233 0.230
24 11.147 0.312 0.254 1.966 1.975 1.967 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.233 0.236 0.235
37 11.187 0.369 0.219 1.976 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.234
38 11.172 0.346 0.231 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.232
39 11.159 0.317 0.246 1.976 1.979 1.972 1.979 1.973 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
40 11.184 0.366 0.220 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
41 11.172 0.331 0.239 1.976 1.979 1.972 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.235
42 11.182 0.360 0.224 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
43 11.179 0.358 0.225 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.224 0.235
44 11.176 0.343 0.234 1.976 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
45 11.172 0.339 0.236 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.227 0.226 0.236
46 11.161 0.312 0.249 1.975 1.978 1.972 1.978 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.230 0.231
47 11.179 0.354 0.227 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.174 0.318 0.251 1.974 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.234 0.234 0.232
61 11.167 0.325 0.240 1.976 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 0.324 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
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 0.228 0.232
64 11.168 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
65 11.167 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 0.228 0.232
66 11.156 0.314 0.245 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.229 0.225 0.232
67 11.170 0.335 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
68 11.176 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
69 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.229
70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 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 0.231 0.229 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 0.232 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 0.006
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 0.005
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 1.975 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 0.005 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 0.005 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 0.229 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 0.200 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 0.201 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 2.058 0.481 0.037 0.203 0.237 0.212 0.117 0.077 0.110
0.144 0.114 0.077 0.105 0.144
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1309 MB
siesta: ==============================
Begin CG move = 23
==============================
outcoor: Atomic coordinates (fractional):
0.45152541 0.43406354 0.38300262 1 1 O
0.48471940 0.91769092 0.37444097 1 2 O
0.98617037 0.17010067 0.37506297 1 3 O
0.98389248 0.67071265 0.37772972 1 4 O
0.64857631 0.17109105 0.37455766 1 5 O
0.65263686 0.67239120 0.37579483 1 6 O
0.81528742 0.42326915 0.37520106 1 7 O
0.81655132 0.92247426 0.37401786 1 8 O
0.15867893 0.42683088 0.38197159 1 9 O
0.15077999 0.91737650 0.37459626 1 10 O
0.31762256 0.16512063 0.37592944 1 11 O
0.31441715 0.65582238 0.38381764 1 12 O
0.65095070 0.33766453 0.36697540 2 13 Zn
0.65140767 0.83723590 0.36506629 2 14 Zn
0.98226423 0.33744624 0.36692424 2 15 Zn
0.98301119 0.83701793 0.36621463 2 16 Zn
0.31815097 0.32287707 0.36280055 2 17 Zn
0.31777762 0.83459861 0.36719600 2 18 Zn
0.48426813 0.08473835 0.36490236 2 19 Zn
0.49495705 0.58984606 0.36318771 2 20 Zn
0.15104110 0.08455873 0.36483485 2 21 Zn
0.12758808 0.60508270 0.35841042 2 22 Zn
0.81780168 0.08903967 0.36463248 2 23 Zn
0.81792867 0.58940428 0.36547449 2 24 Zn
0.64814148 0.33110169 0.32359193 1 25 O
0.65081220 0.82850546 0.32193012 1 26 O
0.98642829 0.33078570 0.32356906 1 27 O
0.98500580 0.82797925 0.32261955 1 28 O
0.31787329 0.33062633 0.32197081 1 29 O
0.31735603 0.82398888 0.32418730 1 30 O
0.48411878 0.08072074 0.32158100 1 31 O
0.48323765 0.57985476 0.32236610 1 32 O
0.15139532 0.08069496 0.32157913 1 33 O
0.15317660 0.58087476 0.31863794 1 34 O
0.81762250 0.08146974 0.32159581 1 35 O
0.81724614 0.58018438 0.32200680 1 36 O
0.81744017 0.41162723 0.30967882 2 37 Zn
0.81832209 0.91278317 0.30945742 2 38 Zn
0.15011747 0.40967693 0.30803831 2 39 Zn
0.15227650 0.91181509 0.30965778 2 40 Zn
0.48520580 0.41254796 0.30854822 2 41 Zn
0.48249490 0.91200783 0.30966237 2 42 Zn
0.65083295 0.16374539 0.30825001 2 43 Zn
0.65121709 0.66278060 0.30792614 2 44 Zn
0.31785357 0.16207840 0.30773228 2 45 Zn
0.32188954 0.66411017 0.30712921 2 46 Zn
0.98445312 0.16358184 0.30837115 2 47 Zn
0.97795046 0.66465563 0.30732194 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
0.30226446 0.50647262 0.39354660 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 -6.9644 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 -117980.7106 -117980.6868 -117980.7678 0.0265 -5.0573
Dipole moment in unit cell = -0.0000 0.0000 -11.8341 D
Electric field for dipole correction = 0.000000 -0.000000 0.003271 Ry/Bohr/e
siesta: 2 -117981.6257 -117980.5395 -117980.6233 0.2930 -4.3251
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: 3 -117980.7096 -117980.6840 -117980.7619 0.0227 -5.0248
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 -117980.7082 -117980.6851 -117980.7642 0.0234 -5.0347
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: 5 -117980.7078 -117980.6852 -117980.7650 0.0222 -5.0342
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: 6 -117980.7055 -117980.6882 -117980.7678 0.0176 -5.0465
Dipole moment in unit cell = -0.0000 0.0000 -7.2259 D
Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e
siesta: 7 -117980.7040 -117980.6912 -117980.7714 0.0126 -5.0536
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: 8 -117980.7032 -117980.6930 -117980.7735 0.0095 -5.0572
Dipole moment in unit cell = -0.0000 0.0000 -7.2716 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 9 -117980.7029 -117980.6960 -117980.7768 0.0047 -5.0614
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: 10 -117980.7028 -117980.6967 -117980.7777 0.0040 -5.0612
Dipole moment in unit cell = -0.0000 0.0000 -7.2738 D
Electric field for dipole correction = 0.000000 -0.000000 0.002010 Ry/Bohr/e
siesta: 11 -117980.7031 -117980.6995 -117980.7806 0.0041 -5.0583
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: 12 -117980.7031 -117980.6996 -117980.7802 0.0030 -5.0575
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: 13 -117980.7032 -117980.7015 -117980.7820 0.0018 -5.0565
Dipole moment in unit cell = -0.0000 0.0000 -7.2602 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 14 -117980.7033 -117980.7017 -117980.7823 0.0013 -5.0559
Dipole moment in unit cell = -0.0000 0.0000 -7.2453 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: 15 -117980.7033 -117980.7024 -117980.7829 0.0014 -5.0564
Dipole moment in unit cell = -0.0000 0.0000 -7.2378 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: 16 -117980.7033 -117980.7026 -117980.7832 0.0018 -5.0564
Dipole moment in unit cell = -0.0000 0.0000 -7.2375 D
Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e
siesta: 17 -117980.7032 -117980.7027 -117980.7833 0.0008 -5.0562
Dipole moment in unit cell = -0.0000 0.0000 -7.2406 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: 18 -117980.7032 -117980.7027 -117980.7833 0.0005 -5.0557
Dipole moment in unit cell = -0.0000 0.0000 -7.2404 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: 19 -117980.7032 -117980.7028 -117980.7834 0.0005 -5.0556
Dipole moment in unit cell = -0.0000 0.0000 -7.2443 D
Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e
siesta: 20 -117980.7032 -117980.7029 -117980.7835 0.0005 -5.0555
Dipole moment in unit cell = -0.0000 0.0000 -7.2443 D
Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e
siesta: 21 -117980.7031 -117980.7029 -117980.7835 0.0005 -5.0555
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: 22 -117980.7032 -117980.7029 -117980.7836 0.0004 -5.0556
Dipole moment in unit cell = -0.0000 0.0000 -7.2429 D
Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e
siesta: E_KS(eV) = -117980.7030
siesta: Atomic forces (eV/Ang):
1 0.741418 -0.499217 -0.024166
2 -0.097473 0.018649 0.061977
3 -0.021429 0.028382 -0.009675
4 -0.605566 0.347997 0.380340
5 -0.022348 0.000537 0.056655
6 -0.074680 -0.100543 0.149633
7 0.026611 -0.079807 0.182568
8 0.036774 -0.018473 0.007756
9 0.305210 0.409533 -0.266230
10 0.079237 0.076978 0.053205
11 -0.013499 -0.202863 0.171742
12 -0.240978 -0.225211 -0.484699
13 0.007967 -0.010607 0.126776
14 0.124064 0.040306 0.162985
15 0.154900 0.114806 0.281062
16 -0.149970 0.065465 0.003290
17 -0.303764 -0.726818 -0.228932
18 -0.003514 -0.099462 0.307708
19 0.049737 -0.000268 0.244893
20 0.503464 0.489567 -0.129103
21 -0.089170 0.021253 0.277551
22 0.873840 -0.310218 -0.096985
23 -0.033855 -0.022378 0.250365
24 0.022820 -0.043140 0.213833
25 -0.061473 0.022416 0.173114
26 -0.037582 -0.009974 0.026422
27 0.033862 0.047839 0.140082
28 0.016515 -0.013361 0.048503
29 0.005791 0.014344 0.003825
30 0.015089 0.053286 -0.001567
31 -0.030580 0.011247 0.039345
32 0.048448 -0.096937 -0.060416
33 0.037324 0.008409 0.049331
34 -0.245033 -0.054318 0.545952
35 -0.012313 0.010739 0.025433
36 -0.030634 0.005986 0.077463
37 0.026988 0.029278 0.011552
38 -0.017703 -0.000720 -0.018776
39 -0.036344 0.150733 0.106738
40 -0.049916 0.023569 -0.020835
41 0.001299 -0.059273 0.033578
42 0.059990 0.035983 -0.048155
43 -0.022163 0.013008 0.147272
44 0.089674 0.022951 0.007999
45 -0.009194 -0.003897 0.007929
46 -0.041394 0.064814 0.021281
47 0.027389 0.017390 0.177726
48 -0.023922 -0.006613 0.000693
49 -0.004945 -0.034903 0.344805
50 0.014479 -0.039899 0.158673
51 0.027473 -0.029175 -0.281751
52 0.064720 -0.064776 0.300275
53 -0.024612 0.047127 0.008901
54 -0.076993 -0.070250 0.288872
55 -0.015425 0.084555 0.284673
56 -0.052257 -0.056380 0.239296
57 0.011950 0.075325 0.212786
58 -0.021056 -0.004906 -0.144590
59 -0.001586 0.088432 0.117966
60 0.074064 0.006178 -0.074995
61 -0.010142 -0.013390 0.067710
62 -0.018764 -0.031502 -0.011372
63 0.033416 -0.020466 0.048276
64 0.045750 0.023760 -0.099574
65 -0.014848 -0.024738 0.054770
66 -0.023941 0.021756 0.031948
67 -0.004390 -0.074290 -0.171484
68 -0.002858 0.073514 -0.145428
69 -0.059591 -0.067248 -0.136056
70 -0.008641 0.053806 -0.081637
71 0.066893 -0.063184 -0.132822
72 0.014838 0.053316 -0.054071
73 0.000443 0.007308 -0.036930
74 -0.000798 0.009910 -0.009466
75 -0.001143 0.007962 -0.024225
76 -0.002667 0.004185 0.007641
77 0.005269 0.007366 -0.030570
78 0.008070 0.006496 0.009658
79 0.002940 0.012533 0.035626
80 -0.000652 -0.017748 0.016146
81 0.007067 0.012357 0.012237
82 0.004478 -0.012499 0.012405
83 -0.007464 0.011143 0.022237
84 -0.002065 -0.014350 0.022458
85 -0.001742 0.029952 0.088607
86 -0.005410 0.044221 0.075246
87 -0.003205 0.031644 0.089304
88 -0.000821 0.045582 0.073540
89 0.002871 0.027432 0.094386
90 0.003171 0.041286 0.082622
91 -0.005197 -0.024302 -0.111439
92 -0.002148 -0.013373 -0.109383
93 0.001205 -0.022249 -0.108574
94 0.001734 -0.014056 -0.107999
95 0.003075 -0.023442 -0.120507
96 -0.000150 -0.009569 -0.106978
97 0.000352 0.024613 0.157477
98 0.000565 0.018774 0.162043
99 0.000573 0.024217 0.155798
100 0.001678 0.019494 0.161107
101 -0.000382 0.023123 0.156183
102 -0.000673 0.019337 0.160737
103 0.002097 -0.016675 0.018250
104 0.002048 -0.020299 0.016294
105 -0.002262 -0.016128 0.017962
106 -0.001350 -0.019001 0.014890
107 0.000525 -0.014463 0.019973
108 0.000453 -0.018305 0.017930
109 0.000735 -0.170586 -0.169113
110 0.001149 -0.168130 -0.172689
111 -0.000990 -0.169796 -0.169059
112 -0.000682 -0.167322 -0.172845
113 -0.000813 -0.168786 -0.169747
114 -0.001348 -0.168557 -0.172094
115 -0.001483 0.066961 -0.203393
116 -0.001711 0.072232 -0.203284
117 0.000414 0.067041 -0.202443
118 -0.000134 0.070022 -0.204195
119 0.000780 0.064580 -0.205163
120 -0.000020 0.071680 -0.203175
121 -0.000361 0.067643 -0.341980
122 -0.000496 0.065786 -0.338929
123 -0.000009 0.068691 -0.336770
124 0.000377 0.066725 -0.335776
125 0.000249 0.067222 -0.349837
126 0.000287 0.064308 -0.350202
127 -0.000042 -0.029917 -0.205340
128 -0.000042 -0.030599 -0.207587
129 0.000019 -0.030744 -0.210279
130 0.000006 -0.031063 -0.209763
131 0.000038 -0.028752 -0.197034
132 -0.000022 -0.029014 -0.195989
133 -0.749447 0.379505 0.410923
----------------------------------------
Tot 0.284389 -0.334364 -0.168874
----------------------------------------
Max 0.873840
Res 0.151090 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.873840 constrained
Stress-tensor-Voigt (kbar): -21.16 -20.68 -11.79 0.00 -0.42 0.33
(Free)E + p*V (eV/cell) -117921.6271
Target enthalpy (eV/cell) -117980.7836
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 6.781 1.833 -0.030 1.744 1.739 1.760 -0.099 -0.086 -0.111
0.007 0.005 0.005 0.007 0.008
2 6.753 1.845 -0.027 1.666 1.902 1.628 -0.080 -0.138 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.740 1.848 -0.026 1.644 1.892 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.004 0.006 0.006
4 6.761 1.865 -0.035 1.653 1.860 1.667 -0.079 -0.131 -0.073
0.007 0.007 0.006 0.007 0.006
5 6.746 1.846 -0.027 1.640 1.903 1.645 -0.073 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.761 1.849 -0.029 1.639 1.889 1.671 -0.077 -0.136 -0.076
0.007 0.006 0.004 0.006 0.006
7 6.764 1.843 -0.028 1.643 1.919 1.654 -0.078 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.636 1.893 1.645 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.731 1.808 -0.013 1.722 1.722 1.724 -0.085 -0.080 -0.095
0.006 0.004 0.003 0.006 0.007
10 6.753 1.844 -0.026 1.666 1.903 1.629 -0.080 -0.138 -0.073
0.007 0.006 0.004 0.006 0.007
11 6.759 1.853 -0.030 1.667 1.895 1.633 -0.073 -0.137 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.732 1.811 -0.013 1.720 1.715 1.733 -0.097 -0.080 -0.086
0.008 0.007 0.004 0.004 0.006
25 6.797 1.858 -0.041 1.763 1.740 1.750 -0.103 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.803 1.859 -0.042 1.757 1.757 1.748 -0.101 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.801 1.858 -0.041 1.762 1.747 1.748 -0.103 -0.106 -0.098
0.006 0.008 0.006 0.007 0.006
28 6.802 1.859 -0.041 1.750 1.763 1.748 -0.100 -0.110 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.827 1.858 -0.045 1.784 1.746 1.766 -0.109 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.739 1.759 -0.101 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.807 1.859 -0.042 1.756 1.763 1.749 -0.101 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
32 6.823 1.858 -0.045 1.774 1.739 1.777 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.807 1.859 -0.042 1.756 1.762 1.749 -0.102 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.824 1.863 -0.047 1.781 1.733 1.776 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.808 1.860 -0.043 1.758 1.755 1.755 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.807 1.859 -0.042 1.749 1.769 1.748 -0.101 -0.110 -0.099
0.007 0.008 0.006 0.008 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 6.820 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.836 1.854 -0.044 1.776 1.762 1.772 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.818 1.854 -0.041 1.768 1.754 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.772 1.759 1.771 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
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 6.821 1.856 -0.042 1.763 1.759 1.765 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.760 1.765 -0.105 -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 6.831 1.855 -0.044 1.769 1.763 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.826 1.855 -0.043 1.766 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.770 1.763 1.772 -0.107 -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 6.830 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 1.764 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 1.764 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.818 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 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 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 -0.042 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 1.766 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 1.786 -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 1.787 -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 1.759 -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 11.167 0.372 0.226 1.969 1.980 1.970 1.982 1.962 0.008
0.007 0.009 0.006 0.008 0.232 0.231 0.205
14 11.121 0.300 0.261 1.953 1.974 1.959 1.973 1.950 0.011
0.009 0.011 0.010 0.011 0.232 0.236 0.233
15 11.155 0.354 0.224 1.969 1.978 1.970 1.980 1.961 0.009
0.007 0.009 0.007 0.009 0.232 0.232 0.215
16 11.134 0.310 0.258 1.953 1.976 1.964 1.975 1.952 0.010
0.008 0.011 0.009 0.011 0.230 0.234 0.235
17 11.143 0.292 0.292 1.978 1.971 1.969 1.981 1.966 0.006
0.007 0.008 0.006 0.004 0.223 0.232 0.207
18 11.152 0.344 0.233 1.956 1.981 1.968 1.977 1.969 0.008
0.007 0.010 0.009 0.009 0.207 0.232 0.243
19 11.133 0.311 0.253 1.949 1.974 1.963 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.231
20 11.143 0.295 0.290 1.969 1.978 1.969 1.974 1.975 0.005
0.007 0.008 0.007 0.006 0.213 0.230 0.218
21 11.135 0.314 0.252 1.950 1.974 1.963 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.234 0.231
22 11.180 0.319 0.306 1.972 1.975 1.966 1.966 1.977 0.005
0.008 0.009 0.008 0.006 0.209 0.230 0.226
23 11.127 0.312 0.252 1.954 1.973 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.232 0.233 0.230
24 11.149 0.315 0.253 1.966 1.975 1.967 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.235
37 11.187 0.368 0.219 1.976 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.234
38 11.171 0.345 0.231 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.232
39 11.160 0.319 0.245 1.976 1.979 1.972 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.233
40 11.184 0.366 0.221 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
41 11.172 0.331 0.239 1.975 1.979 1.972 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.235
42 11.182 0.360 0.224 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
43 11.179 0.357 0.225 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.224 0.235
44 11.176 0.343 0.234 1.975 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
45 11.172 0.338 0.236 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.226 0.236
46 11.161 0.313 0.249 1.975 1.978 1.972 1.978 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.229 0.231
47 11.178 0.353 0.227 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.173 0.316 0.252 1.974 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.234 0.234 0.231
61 11.167 0.325 0.240 1.976 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 0.323 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 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 0.228 0.232
64 11.168 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
65 11.167 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 0.228 0.232
66 11.157 0.314 0.245 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.225 0.232
67 11.170 0.335 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 11.176 0.342 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
69 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.229
70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 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 0.231 0.229 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 0.006
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 0.005
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 1.975 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 0.005 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 0.005 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 0.229 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 0.200 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 0.201 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 2.074 0.502 0.036 0.205 0.237 0.214 0.119 0.075 0.110
0.143 0.112 0.077 0.102 0.143
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0327
* Maximum dynamic memory allocated = 1314 MB
siesta: ==============================
Begin CG move = 24
==============================
outcoor: Atomic coordinates (fractional):
0.45512435 0.43125833 0.38341468 1 1 O
0.48488536 0.91844005 0.37459298 1 2 O
0.98623727 0.17027864 0.37505604 1 3 O
0.97845774 0.67325512 0.37842272 1 4 O
0.64807963 0.17100815 0.37467857 1 5 O
0.65319781 0.67206873 0.37614375 1 6 O
0.81507894 0.42341360 0.37556650 1 7 O
0.81674625 0.92234274 0.37405783 1 8 O
0.16212379 0.43011192 0.38158613 1 9 O
0.15049506 0.91857456 0.37472729 1 10 O
0.31743896 0.16272673 0.37631299 1 11 O
0.31246380 0.65271248 0.38310038 1 12 O
0.65085725 0.33745227 0.36725900 2 13 Zn
0.65241024 0.83746314 0.36542417 2 14 Zn
0.98422201 0.33818866 0.36749507 2 15 Zn
0.98184914 0.83725117 0.36631898 2 16 Zn
0.31486845 0.31779708 0.36229975 2 17 Zn
0.31774509 0.83299974 0.36780316 2 18 Zn
0.48468104 0.08453241 0.36539131 2 19 Zn
0.49819829 0.59365604 0.36294953 2 20 Zn
0.15020944 0.08461920 0.36538508 2 21 Zn
0.13452812 0.60317223 0.35894875 2 22 Zn
0.81757784 0.08878757 0.36508915 2 23 Zn
0.81829733 0.58902510 0.36601608 2 24 Zn
0.64751168 0.33130684 0.32397797 1 25 O
0.65051513 0.82838811 0.32197946 1 26 O
0.98686183 0.33125923 0.32384995 1 27 O
0.98516119 0.82780636 0.32274262 1 28 O
0.31782549 0.33094647 0.32205458 1 29 O
0.31747525 0.82429906 0.32419020 1 30 O
0.48386631 0.08078140 0.32167609 1 31 O
0.48351375 0.57892956 0.32225305 1 32 O
0.15173098 0.08067551 0.32168265 1 33 O
0.15192672 0.57967887 0.31902558 1 34 O
0.81747640 0.08159020 0.32165274 1 35 O
0.81704118 0.58013882 0.32217343 1 36 O
0.81764791 0.41193029 0.30972287 2 37 Zn
0.81806272 0.91280006 0.30942685 2 38 Zn
0.14989084 0.41100301 0.30833251 2 39 Zn
0.15195708 0.91204572 0.30964542 2 40 Zn
0.48520736 0.41225888 0.30863910 2 41 Zn
0.48295874 0.91221749 0.30959052 2 42 Zn
0.65065142 0.16385496 0.30853733 2 43 Zn
0.65184114 0.66315899 0.30795394 2 44 Zn
0.31776722 0.16198906 0.30776882 2 45 Zn
0.32159721 0.66454737 0.30728298 2 46 Zn
0.98471996 0.16367080 0.30871171 2 47 Zn
0.97742757 0.66477936 0.30729299 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
0.29836629 0.50950727 0.39355398 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 -6.3331 D
Electric field for dipole correction = 0.000000 -0.000000 0.001750 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.8528 -117980.4293 -117980.5100 0.1092 -5.0606
Dipole moment in unit cell = -0.0000 0.0000 -34.7568 D
Electric field for dipole correction = 0.000000 -0.000000 0.009607 Ry/Bohr/e
siesta: 2 -118125.0379 -117976.7376 -117976.8251 2.8767 -2.4847
Dipole moment in unit cell = -0.0000 0.0000 -6.6377 D
Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e
siesta: 3 -117980.8033 -117980.4199 -117980.4955 0.1067 -5.0440
Dipole moment in unit cell = -0.0000 0.0000 -6.7903 D
Electric field for dipole correction = 0.000000 -0.000000 0.001877 Ry/Bohr/e
siesta: 4 -117980.7895 -117980.4158 -117980.4991 0.1039 -5.0335
Dipole moment in unit cell = -0.0000 0.0000 -6.9789 D
Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e
siesta: 5 -117980.7762 -117980.4128 -117980.4919 0.0959 -5.0181
Dipole moment in unit cell = -0.0000 0.0000 -7.0045 D
Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e
siesta: 6 -117980.7610 -117980.4227 -117980.4979 0.0819 -5.0199
Dipole moment in unit cell = -0.0000 0.0000 -6.8785 D
Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e
siesta: 7 -117980.7510 -117980.4401 -117980.5175 0.0696 -5.0391
Dipole moment in unit cell = -0.0000 0.0000 -6.8852 D
Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e
siesta: 8 -117980.7454 -117980.4640 -117980.5452 0.0449 -5.0517
Dipole moment in unit cell = -0.0000 0.0000 -7.1479 D
Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e
siesta: 9 -117980.7542 -117980.4816 -117980.5644 0.0288 -5.0431
Dipole moment in unit cell = -0.0000 0.0000 -7.1597 D
Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e
siesta: 10 -117980.7514 -117980.4869 -117980.5662 0.0140 -5.0429
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: 11 -117980.7470 -117980.5084 -117980.5870 0.0212 -5.0544
Dipole moment in unit cell = -0.0000 0.0000 -7.0752 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 12 -117980.7462 -117980.5093 -117980.5889 0.0156 -5.0543
Dipole moment in unit cell = -0.0000 0.0000 -7.1095 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 13 -117980.7390 -117980.5387 -117980.6184 0.0102 -5.0477
Dipole moment in unit cell = -0.0000 0.0000 -7.1123 D
Electric field for dipole correction = 0.000000 -0.000000 0.001966 Ry/Bohr/e
siesta: 14 -117980.7387 -117980.5443 -117980.6233 0.0096 -5.0472
Dipole moment in unit cell = -0.0000 0.0000 -7.0794 D
Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e
siesta: 15 -117980.7371 -117980.5834 -117980.6622 0.0094 -5.0444
Dipole moment in unit cell = -0.0000 0.0000 -7.0723 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 16 -117980.7367 -117980.5863 -117980.6654 0.0078 -5.0449
Dipole moment in unit cell = -0.0000 0.0000 -7.0806 D
Electric field for dipole correction = 0.000000 -0.000000 0.001957 Ry/Bohr/e
siesta: 17 -117980.7361 -117980.6115 -117980.6908 0.0069 -5.0408
Dipole moment in unit cell = -0.0000 0.0000 -7.0727 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 18 -117980.7358 -117980.6190 -117980.6984 0.0070 -5.0402
Dipole moment in unit cell = -0.0000 0.0000 -7.0712 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 19 -117980.7354 -117980.6548 -117980.7344 0.0039 -5.0364
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: 20 -117980.7354 -117980.6635 -117980.7428 0.0030 -5.0365
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: 21 -117980.7353 -117980.6732 -117980.7527 0.0024 -5.0370
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: 22 -117980.7355 -117980.6845 -117980.7639 0.0018 -5.0362
Dipole moment in unit cell = -0.0000 0.0000 -7.0718 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 23 -117980.7355 -117980.6914 -117980.7706 0.0014 -5.0366
Dipole moment in unit cell = -0.0000 0.0000 -7.0710 D
Electric field for dipole correction = 0.000000 -0.000000 0.001954 Ry/Bohr/e
siesta: 24 -117980.7355 -117980.6928 -117980.7720 0.0013 -5.0368
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: 25 -117980.7354 -117980.7085 -117980.7877 0.0008 -5.0382
Dipole moment in unit cell = -0.0000 0.0000 -7.0721 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 26 -117980.7354 -117980.7095 -117980.7888 0.0008 -5.0382
Dipole moment in unit cell = -0.0000 0.0000 -7.0768 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 27 -117980.7355 -117980.7204 -117980.7996 0.0005 -5.0377
Dipole moment in unit cell = -0.0000 0.0000 -7.0771 D
Electric field for dipole correction = 0.000000 -0.000000 0.001956 Ry/Bohr/e
siesta: 28 -117980.7354 -117980.7229 -117980.8020 0.0005 -5.0376
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: 29 -117980.7354 -117980.7241 -117980.8032 0.0005 -5.0377
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: E_KS(eV) = -117980.7240
siesta: Atomic forces (eV/Ang):
1 -0.642996 0.368327 -0.100707
2 -0.157543 -0.320814 0.078034
3 -0.096462 0.153048 0.055834
4 0.914009 -0.342595 -0.333366
5 0.118117 -0.042615 0.091453
6 0.116661 0.264153 0.290626
7 0.211067 -0.220751 0.198863
8 -0.025327 0.123688 0.093204
9 -0.857021 -0.284495 -0.528784
10 0.110103 -0.318081 0.063899
11 -0.037529 -0.178948 0.280330
12 -0.115244 1.216608 -0.666023
13 -0.149740 0.191111 0.163658
14 -0.101422 -0.030476 0.051012
15 -0.213126 0.058327 0.119705
16 0.195732 0.065056 -0.050585
17 0.340590 0.383867 0.189288
18 -0.030321 0.071237 0.006402
19 0.002589 -0.007390 0.027843
20 -0.175094 -0.188040 0.043618
21 0.001371 -0.031460 0.045695
22 -1.053833 0.507707 0.283914
23 -0.019278 0.072159 0.166641
24 -0.092131 -0.114718 -0.114252
25 0.055761 0.015048 0.036155
26 0.004423 0.009920 0.089885
27 -0.001996 0.026355 0.158287
28 -0.021670 0.019090 0.021625
29 -0.067512 -0.042826 -0.193479
30 0.001357 0.029801 0.136601
31 -0.028278 0.018583 0.088353
32 -0.019394 0.112462 -0.035301
33 0.018121 0.025791 0.109083
34 -0.100250 0.350028 0.507881
35 0.011319 -0.027548 0.096904
36 -0.019829 0.014619 0.107346
37 -0.034392 -0.075809 0.061351
38 0.021368 0.002685 0.035493
39 -0.029636 -0.120824 -0.008375
40 0.000573 -0.021575 0.029766
41 0.039699 -0.048891 0.019544
42 -0.008572 0.018663 0.035509
43 -0.004732 0.027825 0.151409
44 0.005365 -0.061336 -0.016241
45 0.002997 -0.003213 -0.044720
46 -0.107413 -0.029442 -0.065537
47 -0.003060 0.045627 0.143983
48 -0.019390 -0.043283 0.119334
49 -0.007485 -0.029292 0.375889
50 0.017109 -0.053825 0.155250
51 0.028581 -0.023012 -0.161816
52 0.060799 -0.070632 0.295249
53 -0.023564 0.036632 0.045668
54 -0.075059 -0.069622 0.262030
55 -0.021183 0.085452 0.354346
56 -0.042389 -0.053155 0.237480
57 0.014034 0.071755 0.295133
58 -0.017187 -0.005290 -0.131616
59 0.002371 0.085423 0.132253
60 0.058302 -0.001427 0.000087
61 -0.004735 0.011347 0.095783
62 -0.029876 -0.036097 -0.014996
63 0.044868 -0.006442 0.061698
64 0.042949 0.019113 -0.077634
65 -0.031522 -0.007828 0.071194
66 -0.012112 0.003977 0.029535
67 -0.015543 -0.068280 -0.153454
68 -0.003292 0.069486 -0.136724
69 -0.043385 -0.083718 -0.114008
70 -0.007117 0.063142 -0.085281
71 0.061036 -0.077415 -0.122435
72 0.013629 0.049880 -0.054375
73 -0.000042 0.003390 -0.045443
74 0.000377 0.011248 -0.009060
75 -0.002542 0.005698 -0.029988
76 -0.002149 0.005729 0.004659
77 0.007422 0.004398 -0.037129
78 0.006425 0.010290 0.004748
79 0.003631 0.011902 0.028575
80 -0.000502 -0.017762 0.014807
81 0.005397 0.014683 0.003560
82 0.004287 -0.014439 0.013117
83 -0.006456 0.013549 0.016078
84 -0.001869 -0.014839 0.020830
85 -0.002349 0.031002 0.095026
86 -0.003909 0.042895 0.074206
87 -0.003396 0.032694 0.091940
88 -0.001406 0.044456 0.075429
89 0.003535 0.027740 0.099582
90 0.002244 0.040902 0.083994
91 -0.005716 -0.025587 -0.107512
92 -0.001576 -0.011417 -0.108498
93 0.002075 -0.025051 -0.107239
94 0.001100 -0.011426 -0.107107
95 0.002698 -0.024904 -0.117993
96 -0.000153 -0.007976 -0.106022
97 0.000367 0.024366 0.156829
98 0.000672 0.019115 0.162002
99 0.000612 0.023952 0.155019
100 0.001348 0.019903 0.161261
101 -0.000548 0.022992 0.155559
102 -0.000552 0.019565 0.161261
103 0.001920 -0.015996 0.017641
104 0.002052 -0.020615 0.016256
105 -0.002230 -0.015608 0.017421
106 -0.001345 -0.019155 0.014905
107 0.000598 -0.013986 0.019132
108 0.000367 -0.018506 0.017975
109 0.000781 -0.170427 -0.169209
110 0.000988 -0.168652 -0.172998
111 -0.001004 -0.169622 -0.169133
112 -0.000632 -0.167922 -0.173022
113 -0.000733 -0.168613 -0.169693
114 -0.001151 -0.169109 -0.172622
115 -0.001382 0.067072 -0.203402
116 -0.001676 0.072073 -0.203886
117 0.000456 0.067112 -0.202599
118 -0.000086 0.070019 -0.204778
119 0.000692 0.064714 -0.205277
120 -0.000024 0.071485 -0.203659
121 -0.000372 0.067633 -0.341742
122 -0.000448 0.065950 -0.338580
123 0.000002 0.068708 -0.336541
124 0.000321 0.066860 -0.335442
125 0.000281 0.067192 -0.349641
126 0.000284 0.064493 -0.349896
127 -0.000052 -0.029980 -0.205483
128 -0.000031 -0.030661 -0.207718
129 0.000019 -0.030805 -0.210418
130 -0.000015 -0.031120 -0.209901
131 0.000036 -0.028825 -0.197184
132 -0.000025 -0.029072 -0.196127
133 1.833363 -1.470485 0.649945
----------------------------------------
Tot -0.212760 -0.131956 -0.572769
----------------------------------------
Max 1.833363
Res 0.205720 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.833363 constrained
Stress-tensor-Voigt (kbar): -20.54 -21.19 -11.06 -0.77 0.07 -0.69
(Free)E + p*V (eV/cell) -117922.5913
Target enthalpy (eV/cell) -117980.8032
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 6.720 1.820 -0.016 1.715 1.733 1.704 -0.089 -0.085 -0.091
0.007 0.004 0.004 0.006 0.007
2 6.754 1.844 -0.027 1.662 1.909 1.629 -0.079 -0.139 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.747 1.846 -0.027 1.644 1.902 1.644 -0.075 -0.138 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.744 1.867 -0.033 1.638 1.861 1.664 -0.076 -0.133 -0.075
0.006 0.007 0.005 0.006 0.006
5 6.749 1.845 -0.027 1.641 1.905 1.646 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.769 1.850 -0.030 1.643 1.898 1.667 -0.079 -0.137 -0.074
0.007 0.007 0.005 0.006 0.006
7 6.762 1.843 -0.027 1.638 1.918 1.656 -0.077 -0.142 -0.077
0.007 0.006 0.003 0.006 0.006
8 6.747 1.846 -0.026 1.634 1.903 1.647 -0.076 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.768 1.814 -0.020 1.733 1.729 1.764 -0.094 -0.082 -0.106
0.006 0.005 0.004 0.006 0.008
10 6.752 1.844 -0.026 1.660 1.908 1.630 -0.078 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.765 1.854 -0.032 1.667 1.896 1.636 -0.072 -0.137 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.779 1.820 -0.024 1.776 1.727 1.740 -0.116 -0.084 -0.092
0.009 0.008 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.762 1.738 1.750 -0.102 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.803 1.859 -0.041 1.753 1.761 1.747 -0.100 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.761 1.745 1.747 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.799 1.859 -0.041 1.749 1.760 1.747 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.831 1.859 -0.046 1.787 1.744 1.770 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.793 1.858 -0.039 1.750 1.739 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.805 1.859 -0.042 1.753 1.764 1.746 -0.101 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.822 1.858 -0.045 1.774 1.740 1.776 -0.106 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.805 1.859 -0.042 1.753 1.764 1.746 -0.101 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
34 6.825 1.862 -0.047 1.778 1.731 1.780 -0.107 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.806 1.859 -0.042 1.755 1.757 1.752 -0.101 -0.110 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.804 1.859 -0.042 1.746 1.768 1.747 -0.100 -0.110 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.818 1.854 -0.041 1.764 1.755 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.833 1.854 -0.043 1.774 1.763 1.770 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.754 1.761 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107
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 6.818 1.856 -0.042 1.761 1.759 1.764 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.823 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.761 1.759 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.831 1.856 -0.044 1.769 1.762 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.765 1.763 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 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 1.764 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
0.007 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 6.831 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 6.830 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 1.771 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 1.765 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 1.786 -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 1.760 -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 1.735 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 11.163 0.368 0.224 1.968 1.979 1.969 1.981 1.961 0.008
0.008 0.009 0.006 0.008 0.231 0.231 0.209
14 11.125 0.303 0.260 1.953 1.975 1.961 1.973 1.950 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.233
15 11.160 0.363 0.219 1.970 1.979 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.008 0.231 0.231 0.215
16 11.133 0.308 0.260 1.952 1.974 1.963 1.974 1.950 0.010
0.009 0.011 0.009 0.011 0.231 0.236 0.234
17 11.146 0.301 0.287 1.979 1.970 1.969 1.981 1.966 0.006
0.008 0.008 0.006 0.004 0.224 0.232 0.205
18 11.159 0.357 0.226 1.957 1.982 1.969 1.979 1.970 0.008
0.006 0.009 0.008 0.009 0.203 0.231 0.244
19 11.127 0.306 0.256 1.949 1.975 1.963 1.974 1.958 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.230
20 11.148 0.304 0.287 1.968 1.978 1.970 1.973 1.975 0.005
0.007 0.008 0.007 0.006 0.216 0.232 0.213
21 11.132 0.307 0.256 1.950 1.974 1.963 1.974 1.958 0.010
0.009 0.011 0.009 0.010 0.234 0.236 0.230
22 11.177 0.321 0.297 1.974 1.977 1.966 1.971 1.978 0.005
0.007 0.009 0.008 0.006 0.206 0.228 0.225
23 11.127 0.315 0.250 1.954 1.974 1.961 1.975 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
24 11.145 0.310 0.256 1.964 1.974 1.966 1.976 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.237 0.236
37 11.190 0.374 0.216 1.976 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.234
38 11.174 0.349 0.229 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.233 0.225 0.231
39 11.158 0.315 0.247 1.976 1.979 1.972 1.979 1.973 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
40 11.184 0.368 0.219 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.230
41 11.167 0.328 0.240 1.975 1.979 1.972 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.234
42 11.182 0.361 0.224 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.230
43 11.182 0.362 0.223 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.223 0.235
44 11.178 0.343 0.234 1.975 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.227 0.232
45 11.173 0.338 0.237 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.227 0.227 0.236
46 11.169 0.323 0.244 1.975 1.978 1.972 1.979 1.975 0.006
0.005 0.006 0.005 0.005 0.233 0.230 0.230
47 11.181 0.360 0.224 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.173 0.323 0.248 1.975 1.979 1.971 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 0.231
61 11.167 0.326 0.239 1.976 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 11.170 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 0.230 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 0.228 0.232
64 11.167 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
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 0.228 0.232
66 11.158 0.315 0.245 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.232
67 11.169 0.335 0.234 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
68 11.176 0.342 0.231 1.975 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 11.175 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 0.229
70 11.173 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 0.229 0.231
71 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 0.229
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 0.006
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 0.005
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 1.975 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 0.005 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 0.005 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 2.048 0.488 0.037 0.206 0.235 0.219 0.104 0.075 0.113
0.143 0.110 0.077 0.104 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1316 MB
siesta: ==============================
Begin CG move = 25
==============================
outcoor: Atomic coordinates (fractional):
0.45351225 0.43251489 0.38323010 1 1 O
0.48481102 0.91810449 0.37452489 1 2 O
0.98620731 0.17019892 0.37505914 1 3 O
0.98089216 0.67211625 0.37811230 1 4 O
0.64830211 0.17104529 0.37462441 1 5 O
0.65294654 0.67221318 0.37598746 1 6 O
0.81517233 0.42334890 0.37540281 1 7 O
0.81665893 0.92240166 0.37403993 1 8 O
0.16058071 0.42864222 0.38175879 1 9 O
0.15062269 0.91803790 0.37466860 1 10 O
0.31752120 0.16379905 0.37614119 1 11 O
0.31333878 0.65410552 0.38342166 1 12 O
0.65089911 0.33754735 0.36713196 2 13 Zn
0.65196115 0.83736135 0.36526386 2 14 Zn
0.98334504 0.33785610 0.36723937 2 15 Zn
0.98236967 0.83714669 0.36627224 2 16 Zn
0.31633881 0.32007260 0.36252408 2 17 Zn
0.31775966 0.83371593 0.36753119 2 18 Zn
0.48449608 0.08462466 0.36517229 2 19 Zn
0.49674642 0.59194941 0.36305622 2 20 Zn
0.15058197 0.08459211 0.36513861 2 21 Zn
0.13141942 0.60402800 0.35870761 2 22 Zn
0.81767811 0.08890049 0.36488459 2 23 Zn
0.81813219 0.58919495 0.36577348 2 24 Zn
0.64779379 0.33121495 0.32380505 1 25 O
0.65064820 0.82844068 0.32195736 1 26 O
0.98666763 0.33104712 0.32372413 1 27 O
0.98509158 0.82788381 0.32268749 1 28 O
0.31784690 0.33080307 0.32201705 1 29 O
0.31742185 0.82416012 0.32418890 1 30 O
0.48397940 0.08075422 0.32163349 1 31 O
0.48339007 0.57934399 0.32230369 1 32 O
0.15158062 0.08068422 0.32163628 1 33 O
0.15248659 0.58021455 0.31885194 1 34 O
0.81754185 0.08153624 0.32162724 1 35 O
0.81713299 0.58015923 0.32209879 1 36 O
0.81755486 0.41179454 0.30970314 2 37 Zn
0.81817890 0.91279250 0.30944054 2 38 Zn
0.14999236 0.41040901 0.30820073 2 39 Zn
0.15210016 0.91194241 0.30965096 2 40 Zn
0.48520666 0.41238837 0.30859839 2 41 Zn
0.48275097 0.91212358 0.30962271 2 42 Zn
0.65073274 0.16380588 0.30840863 2 43 Zn
0.65156161 0.66298949 0.30794149 2 44 Zn
0.31780590 0.16202908 0.30775245 2 45 Zn
0.32172815 0.66435153 0.30721410 2 46 Zn
0.98460043 0.16363095 0.30855916 2 47 Zn
0.97766179 0.66472394 0.30730596 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
0.30011242 0.50814793 0.39355068 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 -7.3954 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 -117980.8397 -117980.9219 -117981.0011 0.0575 -5.0294
Dipole moment in unit cell = -0.0000 0.0000 -3.4676 D
Electric field for dipole correction = 0.000000 -0.000000 0.000958 Ry/Bohr/e
siesta: 2 -117983.6988 -117980.7068 -117980.7871 0.1583 -4.8223
Dipole moment in unit cell = -0.0000 0.0000 -7.2372 D
Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e
siesta: 3 -117980.8324 -117980.9180 -117980.9478 0.0452 -5.0486
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: 4 -117980.8319 -117980.9154 -117980.9956 0.0429 -5.0535
Dipole moment in unit cell = -0.0000 0.0000 -7.2202 D
Electric field for dipole correction = 0.000000 -0.000000 0.001996 Ry/Bohr/e
siesta: 5 -117980.8306 -117980.9123 -117980.9932 0.0413 -5.0491
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: 6 -117980.8293 -117980.8847 -117980.9649 0.0240 -5.0456
Dipole moment in unit cell = -0.0000 0.0000 -7.1485 D
Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e
siesta: 7 -117980.8313 -117980.8555 -117980.9351 0.0188 -5.0425
Dipole moment in unit cell = -0.0000 0.0000 -7.1237 D
Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e
siesta: 8 -117980.8322 -117980.8388 -117980.9176 0.0142 -5.0408
Dipole moment in unit cell = -0.0000 0.0000 -7.1105 D
Electric field for dipole correction = 0.000000 -0.000000 0.001965 Ry/Bohr/e
siesta: 9 -117980.8308 -117980.8352 -117980.9139 0.0070 -5.0425
Dipole moment in unit cell = -0.0000 0.0000 -7.1021 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 10 -117980.8290 -117980.8310 -117980.9101 0.0086 -5.0441
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: 11 -117980.8274 -117980.8228 -117980.9026 0.0047 -5.0430
Dipole moment in unit cell = -0.0000 0.0000 -7.1337 D
Electric field for dipole correction = 0.000000 -0.000000 0.001972 Ry/Bohr/e
siesta: 12 -117980.8273 -117980.8223 -117980.9020 0.0059 -5.0430
Dipole moment in unit cell = -0.0000 0.0000 -7.1434 D
Electric field for dipole correction = 0.000000 -0.000000 0.001974 Ry/Bohr/e
siesta: 13 -117980.8270 -117980.8205 -117980.9001 0.0045 -5.0443
Dipole moment in unit cell = -0.0000 0.0000 -7.1477 D
Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e
siesta: 14 -117980.8270 -117980.8203 -117980.8999 0.0036 -5.0442
Dipole moment in unit cell = -0.0000 0.0000 -7.1590 D
Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e
siesta: 15 -117980.8265 -117980.8216 -117980.9011 0.0028 -5.0455
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: 16 -117980.8265 -117980.8216 -117980.9011 0.0023 -5.0455
Dipole moment in unit cell = -0.0000 0.0000 -7.1546 D
Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e
siesta: 17 -117980.8263 -117980.8233 -117980.9028 0.0013 -5.0467
Dipole moment in unit cell = -0.0000 0.0000 -7.1547 D
Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e
siesta: 18 -117980.8263 -117980.8237 -117980.9035 0.0010 -5.0467
Dipole moment in unit cell = -0.0000 0.0000 -7.1551 D
Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e
siesta: 19 -117980.8263 -117980.8239 -117980.9037 0.0009 -5.0467
Dipole moment in unit cell = -0.0000 0.0000 -7.1571 D
Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e
siesta: 20 -117980.8262 -117980.8240 -117980.9038 0.0006 -5.0462
Dipole moment in unit cell = -0.0000 0.0000 -7.1554 D
Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e
siesta: 21 -117980.8262 -117980.8244 -117980.9042 0.0005 -5.0462
Dipole moment in unit cell = -0.0000 0.0000 -7.1556 D
Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e
siesta: 22 -117980.8263 -117980.8246 -117980.9044 0.0005 -5.0461
Dipole moment in unit cell = -0.0000 0.0000 -7.1551 D
Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e
siesta: E_KS(eV) = -117980.8250
siesta: Atomic forces (eV/Ang):
1 -0.102153 0.016505 -0.054394
2 -0.130407 -0.164909 0.068021
3 -0.061655 0.094786 0.025945
4 0.335067 -0.085932 -0.076600
5 0.054298 -0.023759 0.074657
6 0.028348 0.101037 0.224392
7 0.128985 -0.159643 0.196448
8 0.003428 0.058243 0.053889
9 -0.321203 0.072535 -0.406368
10 0.096035 -0.136074 0.056086
11 -0.028138 -0.200207 0.228268
12 -0.196454 0.482606 -0.585196
13 -0.080144 0.103977 0.146361
14 -0.000922 0.005046 0.108173
15 -0.037184 0.083200 0.197252
16 0.052766 0.061656 -0.026255
17 0.121327 -0.193413 0.050371
18 -0.017546 -0.001479 0.169097
19 0.019715 -0.006001 0.124407
20 0.070998 0.024990 -0.015467
21 -0.034091 -0.010880 0.165491
22 -0.374393 0.219899 0.253043
23 -0.022800 0.026594 0.229027
24 -0.041482 -0.076834 0.019634
25 0.003097 0.020405 0.101547
26 -0.014473 0.001225 0.061380
27 0.013554 0.036620 0.152773
28 -0.004980 0.005111 0.032977
29 -0.035356 -0.018579 -0.106290
30 0.007550 0.041500 0.076572
31 -0.029412 0.014542 0.067458
32 0.009876 0.016927 -0.050550
33 0.026166 0.017408 0.083159
34 -0.158766 0.163249 0.519836
35 0.000582 -0.009957 0.066449
36 -0.024913 0.009916 0.093204
37 -0.008477 -0.031229 0.041187
38 0.004628 -0.001740 0.012078
39 -0.031161 0.031170 0.038442
40 -0.022519 0.003002 0.007058
41 0.018685 -0.050476 0.021878
42 0.027464 0.026354 0.002215
43 -0.014214 0.025092 0.158136
44 0.042123 -0.026150 -0.003893
45 -0.003235 -0.002180 -0.016103
46 -0.079870 0.005096 -0.021093
47 0.011618 0.035637 0.168216
48 -0.030370 -0.019557 0.062198
49 -0.006237 -0.031788 0.361407
50 0.015909 -0.047488 0.156224
51 0.028066 -0.026001 -0.214644
52 0.062685 -0.067948 0.297109
53 -0.024104 0.041626 0.029004
54 -0.076009 -0.069936 0.273864
55 -0.018411 0.084789 0.323539
56 -0.046938 -0.054648 0.237666
57 0.013011 0.073289 0.259015
58 -0.018896 -0.005228 -0.137929
59 0.000523 0.086621 0.125207
60 0.065445 0.001922 -0.033732
61 -0.007107 0.000449 0.084100
62 -0.024887 -0.034019 -0.012759
63 0.039789 -0.012553 0.056308
64 0.044146 0.021108 -0.086781
65 -0.024170 -0.015305 0.064554
66 -0.017405 0.011847 0.031051
67 -0.010446 -0.071016 -0.160857
68 -0.003185 0.071293 -0.140041
69 -0.050620 -0.076572 -0.123207
70 -0.007773 0.058928 -0.083003
71 0.063579 -0.071195 -0.126305
72 0.014224 0.051410 -0.053667
73 0.000192 0.005142 -0.042178
74 -0.000131 0.010616 -0.009785
75 -0.001879 0.006695 -0.028042
76 -0.002361 0.004992 0.005418
77 0.006417 0.005727 -0.034813
78 0.007169 0.008554 0.006338
79 0.003256 0.012224 0.031070
80 -0.000568 -0.017764 0.014806
81 0.006085 0.013693 0.006894
82 0.004352 -0.013547 0.012221
83 -0.006871 0.012504 0.018232
84 -0.001963 -0.014572 0.020948
85 -0.002068 0.030457 0.092822
86 -0.004579 0.043521 0.075331
87 -0.003319 0.032134 0.091461
88 -0.001140 0.044976 0.075235
89 0.003237 0.027518 0.097923
90 0.002651 0.041104 0.084062
91 -0.005485 -0.025046 -0.108471
92 -0.001820 -0.012269 -0.108068
93 0.001694 -0.023829 -0.107058
94 0.001384 -0.012582 -0.106687
95 0.002861 -0.024286 -0.118306
96 -0.000167 -0.008698 -0.105608
97 0.000376 0.024425 0.156355
98 0.000603 0.018902 0.161278
99 0.000588 0.023999 0.154620
100 0.001485 0.019655 0.160482
101 -0.000456 0.023007 0.155083
102 -0.000571 0.019408 0.160282
103 0.001995 -0.016293 0.017307
104 0.002032 -0.020456 0.015637
105 -0.002239 -0.015812 0.017044
106 -0.001350 -0.019066 0.014238
107 0.000559 -0.014175 0.018903
108 0.000402 -0.018438 0.017313
109 0.000753 -0.170555 -0.168790
110 0.001058 -0.168482 -0.172498
111 -0.000993 -0.169754 -0.168730
112 -0.000658 -0.167715 -0.172601
113 -0.000765 -0.168746 -0.169346
114 -0.001233 -0.168926 -0.172042
115 -0.001424 0.067106 -0.203117
116 -0.001686 0.072246 -0.203329
117 0.000437 0.067160 -0.202254
118 -0.000104 0.070122 -0.204227
119 0.000728 0.064735 -0.204946
120 -0.000026 0.071674 -0.203145
121 -0.000367 0.067658 -0.342070
122 -0.000476 0.065883 -0.338946
123 -0.000018 0.068720 -0.336854
124 0.000338 0.066813 -0.335804
125 0.000251 0.067216 -0.349956
126 0.000275 0.064407 -0.350248
127 -0.000047 -0.029919 -0.205360
128 -0.000035 -0.030603 -0.207598
129 0.000019 -0.030746 -0.210296
130 -0.000007 -0.031065 -0.209778
131 0.000038 -0.028760 -0.197058
132 -0.000023 -0.029016 -0.196003
133 0.722671 -0.658871 0.448571
----------------------------------------
Tot -0.089740 -0.362085 -0.242904
----------------------------------------
Max 0.722671
Res 0.125800 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.722671 constrained
Stress-tensor-Voigt (kbar): -20.76 -20.87 -11.26 -0.43 -0.13 -0.25
(Free)E + p*V (eV/cell) -117922.5646
Target enthalpy (eV/cell) -117980.9048
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 1.824 -0.021 1.727 1.734 1.728 -0.093 -0.085 -0.099
0.007 0.005 0.004 0.006 0.007
2 6.754 1.845 -0.027 1.664 1.906 1.629 -0.079 -0.139 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.744 1.847 -0.027 1.644 1.897 1.643 -0.075 -0.138 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.751 1.866 -0.034 1.644 1.861 1.665 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.748 1.846 -0.027 1.641 1.904 1.645 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.765 1.850 -0.030 1.641 1.894 1.669 -0.078 -0.137 -0.075
0.007 0.007 0.005 0.006 0.006
7 6.763 1.843 -0.028 1.640 1.919 1.655 -0.077 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.743 1.846 -0.026 1.635 1.899 1.646 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.751 1.811 -0.017 1.728 1.726 1.747 -0.090 -0.081 -0.101
0.006 0.005 0.003 0.006 0.008
10 6.752 1.844 -0.026 1.663 1.906 1.629 -0.079 -0.139 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.762 1.854 -0.031 1.667 1.896 1.634 -0.073 -0.137 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.757 1.816 -0.019 1.751 1.721 1.737 -0.108 -0.082 -0.089
0.008 0.008 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.762 1.739 1.750 -0.103 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.803 1.859 -0.041 1.755 1.760 1.747 -0.101 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.799 1.858 -0.040 1.761 1.746 1.747 -0.103 -0.106 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.749 1.761 1.747 -0.100 -0.110 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.829 1.858 -0.046 1.786 1.745 1.768 -0.110 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.795 1.858 -0.040 1.753 1.739 1.758 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.806 1.859 -0.042 1.754 1.763 1.747 -0.101 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.823 1.858 -0.045 1.774 1.740 1.776 -0.106 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.806 1.859 -0.042 1.755 1.763 1.747 -0.101 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
34 6.825 1.862 -0.047 1.779 1.732 1.778 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.807 1.860 -0.042 1.756 1.757 1.753 -0.101 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
36 6.805 1.859 -0.042 1.748 1.768 1.747 -0.100 -0.110 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.819 1.854 -0.041 1.764 1.756 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.820 1.855 -0.042 1.769 1.753 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.835 1.854 -0.043 1.775 1.762 1.771 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.754 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.772 1.759 1.771 -0.107 -0.104 -0.107
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 6.819 1.856 -0.042 1.761 1.759 1.764 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.823 1.856 -0.043 1.766 1.760 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.762 1.759 1.764 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.831 1.856 -0.044 1.769 1.763 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.766 1.763 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 1.771 -0.107 -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 6.830 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 1.764 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 1.764 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 1.765 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 1.786 -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 1.760 -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 1.735 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 11.165 0.370 0.225 1.969 1.980 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.231 0.207
14 11.123 0.301 0.260 1.953 1.974 1.960 1.973 1.950 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.233
15 11.158 0.359 0.221 1.970 1.979 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.134 0.309 0.259 1.953 1.975 1.963 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.231 0.235 0.235
17 11.144 0.297 0.289 1.979 1.970 1.969 1.981 1.966 0.006
0.008 0.008 0.006 0.004 0.224 0.232 0.206
18 11.156 0.351 0.230 1.957 1.981 1.968 1.978 1.970 0.008
0.006 0.009 0.008 0.009 0.205 0.231 0.244
19 11.130 0.308 0.254 1.949 1.974 1.963 1.974 1.959 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.230
20 11.145 0.300 0.288 1.968 1.978 1.970 1.974 1.975 0.005
0.007 0.008 0.007 0.006 0.215 0.231 0.215
21 11.133 0.310 0.254 1.950 1.974 1.963 1.974 1.959 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.231
22 11.178 0.321 0.299 1.973 1.976 1.966 1.970 1.978 0.004
0.008 0.009 0.008 0.006 0.207 0.229 0.225
23 11.127 0.314 0.251 1.954 1.974 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
24 11.147 0.312 0.254 1.965 1.975 1.967 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.233 0.236 0.236
37 11.189 0.372 0.217 1.976 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.234
38 11.173 0.347 0.230 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.233 0.225 0.231
39 11.159 0.316 0.246 1.976 1.979 1.972 1.979 1.973 0.005
0.005 0.006 0.005 0.006 0.228 0.229 0.233
40 11.184 0.367 0.220 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.230
41 11.170 0.329 0.240 1.975 1.979 1.972 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.234
42 11.182 0.360 0.224 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
43 11.180 0.360 0.224 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.223 0.235
44 11.177 0.343 0.234 1.975 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.227 0.232
45 11.172 0.338 0.236 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.227 0.226 0.236
46 11.165 0.319 0.246 1.975 1.978 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.005 0.233 0.230 0.230
47 11.180 0.357 0.225 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.173 0.320 0.250 1.975 1.979 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.233 0.233 0.231
61 11.167 0.325 0.240 1.976 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 0.324 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 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 0.228 0.232
64 11.168 0.320 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
65 11.167 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 0.228 0.232
66 11.157 0.315 0.245 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.225 0.232
67 11.170 0.335 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.229
68 11.176 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.230 0.231
69 11.175 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 0.229
70 11.173 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 0.229 0.231
71 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 0.229
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 0.232 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 0.006
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 0.005
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 1.975 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 0.005 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 0.005 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 0.200 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 0.201 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 2.064 0.495 0.036 0.206 0.237 0.217 0.111 0.075 0.112
0.143 0.111 0.077 0.104 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0181
* Maximum dynamic memory allocated = 1320 MB
siesta: ==============================
Begin CG move = 26
==============================
outcoor: Atomic coordinates (fractional):
0.45432263 0.43157202 0.38332629 1 1 O
0.48424960 0.91769411 0.37464510 1 2 O
0.98593770 0.17065411 0.37508160 1 3 O
0.98052975 0.67267800 0.37828837 1 4 O
0.64838178 0.17091739 0.37473979 1 5 O
0.65328375 0.67251381 0.37632904 1 6 O
0.81571166 0.42274233 0.37572346 1 7 O
0.81674551 0.92259455 0.37410616 1 8 O
0.16029203 0.43012392 0.38122901 1 9 O
0.15097750 0.91790828 0.37476977 1 10 O
0.31732099 0.16211033 0.37649897 1 11 O
0.31169894 0.65497581 0.38260030 1 12 O
0.65048364 0.33789982 0.36737495 2 13 Zn
0.65231807 0.83746406 0.36549688 2 14 Zn
0.98387346 0.33846691 0.36763482 2 15 Zn
0.98220225 0.83748512 0.36628459 2 16 Zn
0.31573381 0.31744388 0.36239204 2 17 Zn
0.31766435 0.83313361 0.36791265 2 18 Zn
0.48473880 0.08452568 0.36546817 2 19 Zn
0.49825274 0.59342558 0.36295550 2 20 Zn
0.15011985 0.08456902 0.36549608 2 21 Zn
0.13213698 0.60424672 0.35914501 2 22 Zn
0.81748883 0.08891936 0.36526946 2 23 Zn
0.81806744 0.58874131 0.36598755 2 24 Zn
0.64758158 0.33137306 0.32404185 1 25 O
0.65047220 0.82840344 0.32203418 1 26 O
0.98688844 0.33136886 0.32397230 1 27 O
0.98512386 0.82784259 0.32276357 1 28 O
0.31766124 0.33084179 0.32194501 1 29 O
0.31750078 0.82444311 0.32426360 1 30 O
0.48374830 0.08083608 0.32173265 1 31 O
0.48353662 0.57908039 0.32221432 1 32 O
0.15182624 0.08074903 0.32175357 1 33 O
0.15127981 0.58045707 0.31949164 1 34 O
0.81749196 0.08153858 0.32171167 1 35 O
0.81694045 0.58018372 0.32224849 1 36 O
0.81758934 0.41177492 0.30975863 2 37 Zn
0.81810748 0.91279140 0.30944114 2 38 Zn
0.14976224 0.41101551 0.30834373 2 39 Zn
0.15187777 0.91203791 0.30965329 2 40 Zn
0.48529624 0.41207594 0.30865219 2 41 Zn
0.48304897 0.91230786 0.30959895 2 42 Zn
0.65059960 0.16394889 0.30866428 2 43 Zn
0.65198718 0.66301798 0.30794776 2 44 Zn
0.31775937 0.16198788 0.30775013 2 45 Zn
0.32124231 0.66453012 0.30724923 2 46 Zn
0.98475195 0.16381003 0.30884370 2 47 Zn
0.97732867 0.66468784 0.30735534 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
0.30215026 0.50652332 0.39398480 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 -5.8808 D
Electric field for dipole correction = 0.000000 -0.000000 0.001625 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0512 -117980.6871 -117980.7669 0.0595 -5.0269
Dipole moment in unit cell = -0.0000 0.0000 -44.8865 D
Electric field for dipole correction = 0.000000 -0.000000 0.012407 Ry/Bohr/e
siesta: 2 -118310.7998 -117974.0832 -117974.1704 5.7562 -2.5259
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: 3 -117980.9740 -117980.6733 -117980.7599 0.0393 -5.0081
Dipole moment in unit cell = -0.0000 0.0000 -6.4576 D
Electric field for dipole correction = 0.000000 -0.000000 0.001785 Ry/Bohr/e
siesta: 4 -117980.9614 -117980.6683 -117980.7533 0.0441 -4.9972
Dipole moment in unit cell = -0.0000 0.0000 -6.6587 D
Electric field for dipole correction = 0.000000 -0.000000 0.001840 Ry/Bohr/e
siesta: 5 -117980.9546 -117980.6662 -117980.7473 0.0468 -4.9858
Dipole moment in unit cell = -0.0000 0.0000 -6.7038 D
Electric field for dipole correction = 0.000000 -0.000000 0.001853 Ry/Bohr/e
siesta: 6 -117980.9507 -117980.6727 -117980.7503 0.0450 -4.9892
Dipole moment in unit cell = -0.0000 0.0000 -6.6365 D
Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e
siesta: 7 -117980.9408 -117980.7132 -117980.7905 0.0310 -5.0261
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: 8 -117980.9365 -117980.7378 -117980.8197 0.0246 -5.0334
Dipole moment in unit cell = -0.0000 0.0000 -6.9411 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 9 -117980.9344 -117980.7503 -117980.8312 0.0227 -5.0290
Dipole moment in unit cell = -0.0000 0.0000 -7.0254 D
Electric field for dipole correction = 0.000000 -0.000000 0.001942 Ry/Bohr/e
siesta: 10 -117980.9338 -117980.7791 -117980.8582 0.0159 -5.0374
Dipole moment in unit cell = -0.0000 0.0000 -7.0993 D
Electric field for dipole correction = 0.000000 -0.000000 0.001962 Ry/Bohr/e
siesta: 11 -117980.9329 -117980.8101 -117980.8898 0.0136 -5.0362
Dipole moment in unit cell = -0.0000 0.0000 -7.0716 D
Electric field for dipole correction = 0.000000 -0.000000 0.001955 Ry/Bohr/e
siesta: 12 -117980.9322 -117980.8207 -117980.9008 0.0108 -5.0343
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: 13 -117980.9322 -117980.8348 -117980.9146 0.0084 -5.0330
Dipole moment in unit cell = -0.0000 0.0000 -7.0170 D
Electric field for dipole correction = 0.000000 -0.000000 0.001940 Ry/Bohr/e
siesta: 14 -117980.9316 -117980.8595 -117980.9388 0.0101 -5.0289
Dipole moment in unit cell = -0.0000 0.0000 -6.9780 D
Electric field for dipole correction = 0.000000 -0.000000 0.001929 Ry/Bohr/e
siesta: 15 -117980.9321 -117980.8731 -117980.9523 0.0025 -5.0257
Dipole moment in unit cell = -0.0000 0.0000 -6.9491 D
Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e
siesta: 16 -117980.9317 -117980.8818 -117980.9605 0.0018 -5.0260
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: 17 -117980.9318 -117980.8889 -117980.9680 0.0028 -5.0253
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 -117980.9316 -117980.8942 -117980.9732 0.0017 -5.0243
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: 19 -117980.9315 -117980.8984 -117980.9775 0.0008 -5.0243
Dipole moment in unit cell = -0.0000 0.0000 -6.9376 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 20 -117980.9314 -117980.9019 -117980.9812 0.0008 -5.0235
Dipole moment in unit cell = -0.0000 0.0000 -6.9408 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 21 -117980.9315 -117980.9068 -117980.9861 0.0006 -5.0226
Dipole moment in unit cell = -0.0000 0.0000 -6.9425 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 22 -117980.9315 -117980.9082 -117980.9874 0.0005 -5.0226
Dipole moment in unit cell = -0.0000 0.0000 -6.9451 D
Electric field for dipole correction = 0.000000 -0.000000 0.001920 Ry/Bohr/e
siesta: 23 -117980.9314 -117980.9109 -117980.9901 0.0005 -5.0227
Dipole moment in unit cell = -0.0000 0.0000 -6.9457 D
Electric field for dipole correction = 0.000000 -0.000000 0.001920 Ry/Bohr/e
siesta: E_KS(eV) = -117980.9153
siesta: Atomic forces (eV/Ang):
1 -0.108602 0.056878 -0.080599
2 -0.002101 -0.139105 0.078061
3 -0.035499 0.061689 0.061785
4 0.268106 -0.090713 -0.094102
5 0.033446 0.050872 0.099810
6 0.094255 0.099908 0.247924
7 0.010496 -0.058426 0.196983
8 0.006169 0.045892 0.088202
9 0.011312 0.078665 -0.199190
10 -0.009173 -0.134045 0.077700
11 -0.001646 -0.052711 0.264265
12 -0.075406 -0.312225 -0.210570
13 -0.011255 0.029362 0.130662
14 -0.088518 0.014713 0.013327
15 -0.072577 -0.037469 0.043556
16 0.115077 -0.015049 -0.029101
17 0.150489 0.265409 0.025612
18 -0.019875 -0.042588 -0.075678
19 0.014220 -0.107908 0.011897
20 -0.172593 0.044611 -0.027809
21 -0.045045 -0.081464 0.011742
22 -0.470295 0.232358 0.279921
23 0.016035 0.062450 0.094340
24 0.016730 -0.036500 -0.024574
25 0.037356 0.028536 0.064026
26 0.018873 -0.003065 0.078789
27 -0.019819 0.027098 0.105245
28 -0.033226 0.024929 0.018163
29 -0.030167 -0.039521 -0.045897
30 0.006784 0.039475 0.062351
31 -0.019764 0.020270 0.093350
32 -0.012585 0.067197 -0.014222
33 0.009298 0.009682 0.107861
34 -0.012445 0.175805 0.213081
35 0.006096 -0.020187 0.098979
36 -0.025619 -0.017211 0.098329
37 0.000985 -0.041051 0.049113
38 0.003849 0.010896 0.033123
39 -0.039306 0.027666 0.060245
40 0.035424 -0.014125 0.037926
41 0.022605 0.003378 0.001343
42 -0.037325 -0.012650 0.045000
43 0.005803 0.011374 0.130852
44 -0.035125 -0.013338 -0.019231
45 -0.003822 -0.021947 -0.039803
46 -0.174947 -0.037410 0.043948
47 -0.015742 0.047558 0.103142
48 -0.004152 -0.043480 0.073896
49 -0.007080 -0.025911 0.394719
50 0.016525 -0.057551 0.161022
51 0.027954 -0.009002 -0.139251
52 0.060615 -0.072001 0.298526
53 -0.022607 0.038159 0.047315
54 -0.074661 -0.070432 0.264275
55 -0.023561 0.086223 0.384906
56 -0.040438 -0.052471 0.237965
57 0.016671 0.073160 0.325387
58 -0.016672 -0.009008 -0.103573
59 0.001728 0.082889 0.123468
60 0.051742 -0.005878 -0.002528
61 -0.004760 0.017840 0.105818
62 -0.027621 -0.036131 -0.015144
63 0.050951 -0.002421 0.065528
64 0.046638 0.014216 -0.074428
65 -0.037632 -0.003998 0.075715
66 -0.018510 0.005498 0.025093
67 -0.010650 -0.070048 -0.149977
68 -0.003250 0.075103 -0.134984
69 -0.047297 -0.092204 -0.111936
70 -0.008214 0.063072 -0.083202
71 0.059802 -0.083656 -0.120347
72 0.014794 0.051552 -0.052982
73 -0.000054 0.002365 -0.049177
74 0.000434 0.011390 -0.009677
75 -0.003484 0.004916 -0.032470
76 -0.003053 0.006894 0.005275
77 0.008279 0.003676 -0.039465
78 0.007086 0.010468 0.005892
79 0.002621 0.012641 0.028308
80 -0.000562 -0.018950 0.015870
81 0.006255 0.016395 0.002554
82 0.004761 -0.015019 0.012299
83 -0.006373 0.014853 0.013178
84 -0.002332 -0.015515 0.020133
85 -0.002957 0.030313 0.097198
86 -0.004592 0.043319 0.074655
87 -0.003263 0.032002 0.092720
88 -0.001153 0.044449 0.074230
89 0.004049 0.027671 0.101991
90 0.002701 0.041217 0.084142
91 -0.005989 -0.026608 -0.107890
92 -0.002223 -0.010506 -0.108276
93 0.001514 -0.025778 -0.106644
94 0.001137 -0.010191 -0.106393
95 0.003535 -0.025920 -0.117296
96 0.000483 -0.006922 -0.105723
97 0.000347 0.024396 0.156225
98 0.000624 0.019052 0.162031
99 0.000799 0.023979 0.154247
100 0.001516 0.019750 0.161107
101 -0.000631 0.022899 0.154595
102 -0.000627 0.019416 0.160987
103 0.002003 -0.015678 0.016969
104 0.002083 -0.020752 0.015577
105 -0.002387 -0.015273 0.016982
106 -0.001479 -0.019262 0.014487
107 0.000705 -0.013669 0.018800
108 0.000480 -0.018630 0.017625
109 0.000921 -0.170219 -0.168727
110 0.001087 -0.168674 -0.172870
111 -0.001103 -0.169395 -0.168681
112 -0.000735 -0.167894 -0.172936
113 -0.000802 -0.168471 -0.169094
114 -0.001189 -0.169194 -0.172394
115 -0.001519 0.066845 -0.203247
116 -0.001799 0.072132 -0.203765
117 0.000544 0.066848 -0.202324
118 0.000003 0.070051 -0.204642
119 0.000710 0.064510 -0.205209
120 -0.000015 0.071538 -0.203686
121 -0.000421 0.067719 -0.341179
122 -0.000486 0.065932 -0.337891
123 -0.000010 0.068770 -0.335979
124 0.000343 0.066844 -0.334802
125 0.000293 0.067265 -0.349050
126 0.000302 0.064484 -0.349245
127 -0.000053 -0.030001 -0.205915
128 -0.000031 -0.030712 -0.208131
129 0.000023 -0.030832 -0.210851
130 -0.000010 -0.031178 -0.210316
131 0.000041 -0.028842 -0.197609
132 -0.000023 -0.029117 -0.196538
133 0.492858 -0.079964 -0.110382
----------------------------------------
Tot -0.189573 -0.206679 -0.835244
----------------------------------------
Max 0.492858
Res 0.105945 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.492858 constrained
Stress-tensor-Voigt (kbar): -20.66 -20.33 -10.90 -0.32 -0.23 -0.30
(Free)E + p*V (eV/cell) -117923.7707
Target enthalpy (eV/cell) -117980.9945
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 6.741 1.822 -0.019 1.726 1.729 1.729 -0.092 -0.083 -0.099
0.007 0.005 0.004 0.006 0.007
2 6.754 1.844 -0.027 1.665 1.907 1.628 -0.079 -0.139 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.747 1.846 -0.027 1.643 1.902 1.645 -0.075 -0.138 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.751 1.866 -0.034 1.642 1.864 1.666 -0.077 -0.133 -0.075
0.006 0.007 0.006 0.007 0.006
5 6.751 1.845 -0.027 1.642 1.908 1.646 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.768 1.850 -0.031 1.643 1.897 1.667 -0.078 -0.137 -0.074
0.007 0.007 0.005 0.006 0.006
7 6.764 1.843 -0.028 1.641 1.921 1.655 -0.078 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.746 1.846 -0.026 1.635 1.903 1.647 -0.076 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.750 1.812 -0.017 1.731 1.727 1.743 -0.092 -0.082 -0.100
0.006 0.004 0.003 0.006 0.008
10 6.753 1.843 -0.026 1.662 1.907 1.630 -0.079 -0.139 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.766 1.855 -0.032 1.665 1.898 1.638 -0.072 -0.137 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.750 1.815 -0.019 1.731 1.728 1.742 -0.102 -0.083 -0.092
0.008 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.762 1.738 1.750 -0.102 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.802 1.859 -0.041 1.753 1.760 1.746 -0.100 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.796 1.858 -0.040 1.759 1.745 1.747 -0.102 -0.106 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.750 1.759 1.747 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.858 -0.046 1.786 1.744 1.769 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.791 1.858 -0.039 1.750 1.739 1.755 -0.099 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.805 1.859 -0.042 1.753 1.764 1.746 -0.101 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.822 1.858 -0.045 1.773 1.739 1.776 -0.106 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.804 1.859 -0.042 1.753 1.764 1.745 -0.101 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
34 6.825 1.862 -0.046 1.779 1.735 1.778 -0.108 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.804 1.859 -0.042 1.754 1.757 1.751 -0.101 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.804 1.859 -0.042 1.747 1.767 1.747 -0.100 -0.110 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.818 1.854 -0.041 1.764 1.755 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.833 1.854 -0.043 1.774 1.762 1.770 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.754 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.817 1.856 -0.042 1.760 1.759 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.823 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.041 1.760 1.759 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.830 1.856 -0.044 1.769 1.762 1.770 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.765 1.763 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 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 1.764 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
0.007 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 1.765 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 1.786 -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 1.089 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 11.166 0.371 0.223 1.969 1.980 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.232 0.208
14 11.124 0.303 0.259 1.953 1.975 1.961 1.973 1.950 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.232
15 11.155 0.355 0.222 1.969 1.979 1.969 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.232 0.216
16 11.134 0.309 0.259 1.953 1.974 1.963 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.231 0.236 0.235
17 11.147 0.302 0.288 1.979 1.970 1.969 1.981 1.966 0.006
0.008 0.008 0.006 0.004 0.223 0.232 0.204
18 11.151 0.346 0.231 1.956 1.981 1.968 1.978 1.969 0.008
0.006 0.009 0.008 0.009 0.205 0.232 0.243
19 11.131 0.309 0.254 1.950 1.975 1.963 1.974 1.959 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.230
20 11.149 0.304 0.287 1.968 1.979 1.970 1.973 1.975 0.005
0.007 0.008 0.007 0.006 0.213 0.232 0.216
21 11.133 0.310 0.254 1.950 1.975 1.963 1.974 1.958 0.010
0.009 0.011 0.009 0.010 0.234 0.236 0.230
22 11.166 0.307 0.301 1.973 1.976 1.966 1.970 1.977 0.004
0.007 0.009 0.008 0.006 0.207 0.229 0.225
23 11.126 0.314 0.251 1.954 1.974 1.961 1.975 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
24 11.150 0.316 0.253 1.965 1.974 1.967 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.233 0.236 0.236
37 11.191 0.376 0.215 1.976 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.234
38 11.174 0.350 0.229 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.007 0.233 0.225 0.231
39 11.160 0.320 0.244 1.976 1.979 1.972 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
40 11.185 0.369 0.219 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.230
41 11.169 0.329 0.240 1.975 1.979 1.973 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.234
42 11.182 0.362 0.223 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
43 11.183 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 0.223 0.235
44 11.178 0.343 0.234 1.975 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.232
45 11.172 0.337 0.237 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.227 0.227 0.236
46 11.169 0.327 0.242 1.975 1.978 1.972 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.233 0.229 0.230
47 11.183 0.362 0.223 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.173 0.323 0.248 1.975 1.979 1.971 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 0.232
61 11.167 0.326 0.239 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.170 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 0.230 0.232
63 11.167 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 0.228 0.232
64 11.167 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
65 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
66 11.158 0.316 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.232
67 11.169 0.335 0.234 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
68 11.176 0.342 0.231 1.975 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 11.175 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 0.229
70 11.173 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 0.229 0.231
71 11.175 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 0.229
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 0.006
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 0.005
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 1.975 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 0.005 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 0.005 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 2.074 0.523 0.034 0.211 0.234 0.218 0.112 0.071 0.110
0.138 0.103 0.076 0.103 0.139
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1323 MB
siesta: ==============================
Begin CG move = 27
==============================
outcoor: Atomic coordinates (fractional):
0.45561923 0.43006343 0.38348018 1 1 O
0.48335132 0.91703751 0.37483743 1 2 O
0.98550633 0.17138242 0.37511753 1 3 O
0.97994989 0.67357681 0.37857009 1 4 O
0.64850925 0.17071275 0.37492441 1 5 O
0.65382328 0.67299481 0.37687556 1 6 O
0.81657458 0.42177182 0.37623650 1 7 O
0.81688404 0.92290317 0.37421214 1 8 O
0.15983016 0.43249465 0.38038136 1 9 O
0.15154520 0.91770088 0.37493164 1 10 O
0.31700065 0.15940839 0.37707144 1 11 O
0.30907520 0.65636827 0.38128612 1 12 O
0.64981888 0.33846378 0.36776372 2 13 Zn
0.65288914 0.83762840 0.36586971 2 14 Zn
0.98471894 0.33944421 0.36826754 2 15 Zn
0.98193437 0.83802660 0.36630436 2 16 Zn
0.31476581 0.31323792 0.36218079 2 17 Zn
0.31751184 0.83220190 0.36852299 2 18 Zn
0.48512716 0.08436732 0.36594156 2 19 Zn
0.50066287 0.59578745 0.36279436 2 20 Zn
0.14938044 0.08453206 0.36606804 2 21 Zn
0.13328507 0.60459666 0.35984485 2 22 Zn
0.81718598 0.08894954 0.36588525 2 23 Zn
0.81796384 0.58801548 0.36633005 2 24 Zn
0.64724203 0.33162605 0.32442073 1 25 O
0.65019059 0.82834386 0.32215709 1 26 O
0.98724174 0.33188364 0.32436937 1 27 O
0.98517551 0.82777663 0.32288529 1 28 O
0.31736418 0.33090375 0.32182974 1 29 O
0.31762707 0.82489591 0.32438312 1 30 O
0.48337854 0.08096705 0.32189129 1 31 O
0.48377110 0.57865863 0.32207134 1 32 O
0.15221923 0.08085272 0.32194124 1 33 O
0.14934897 0.58084511 0.32051517 1 34 O
0.81741215 0.08154232 0.32184677 1 35 O
0.81663237 0.58022290 0.32248800 1 36 O
0.81764452 0.41174352 0.30984741 2 37 Zn
0.81799320 0.91278965 0.30944210 2 38 Zn
0.14939405 0.41198590 0.30857253 2 39 Zn
0.15152193 0.91219071 0.30965703 2 40 Zn
0.48543956 0.41157606 0.30873826 2 41 Zn
0.48352576 0.91260272 0.30956093 2 42 Zn
0.65038659 0.16417771 0.30907332 2 43 Zn
0.65266809 0.66306355 0.30795780 2 44 Zn
0.31768493 0.16192198 0.30774642 2 45 Zn
0.32046497 0.66481586 0.30730543 2 46 Zn
0.98499437 0.16409656 0.30929895 2 47 Zn
0.97679567 0.66463009 0.30743437 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
0.30541079 0.50392395 0.39467938 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 -4.5914 D
Electric field for dipole correction = 0.000000 -0.000000 0.001269 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.3856 -117980.4644 -117980.5436 0.1081 -4.9516
Dipole moment in unit cell = -0.0000 0.0000 -99.3592 D
Electric field for dipole correction = 0.000000 -0.000000 0.027463 Ry/Bohr/e
siesta: 2 -121059.8059 -117943.5771 -117943.6488 14.6162 -0.5151
Dipole moment in unit cell = -0.0000 0.0000 -5.5256 D
Electric field for dipole correction = 0.000000 -0.000000 0.001527 Ry/Bohr/e
siesta: 3 -117980.9947 -117980.4389 -117980.5022 0.0779 -4.9377
Dipole moment in unit cell = -0.0000 0.0000 -5.8030 D
Electric field for dipole correction = 0.000000 -0.000000 0.001604 Ry/Bohr/e
siesta: 4 -117980.9562 -117980.4347 -117980.5214 0.0752 -4.9254
Dipole moment in unit cell = -0.0000 0.0000 -6.0683 D
Electric field for dipole correction = 0.000000 -0.000000 0.001677 Ry/Bohr/e
siesta: 5 -117980.9336 -117980.4373 -117980.5202 0.0702 -4.9161
Dipole moment in unit cell = -0.0000 0.0000 -6.1982 D
Electric field for dipole correction = 0.000000 -0.000000 0.001713 Ry/Bohr/e
siesta: 6 -117980.9232 -117980.4464 -117980.5244 0.0652 -4.9170
Dipole moment in unit cell = -0.0000 0.0000 -6.2407 D
Electric field for dipole correction = 0.000000 -0.000000 0.001725 Ry/Bohr/e
siesta: 7 -117980.9008 -117980.4889 -117980.5652 0.0506 -4.9505
Dipole moment in unit cell = -0.0000 0.0000 -6.2219 D
Electric field for dipole correction = 0.000000 -0.000000 0.001720 Ry/Bohr/e
siesta: 8 -117980.8908 -117980.5570 -117980.6353 0.0352 -5.0015
Dipole moment in unit cell = -0.0000 0.0000 -6.5631 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: 9 -117980.8817 -117980.5870 -117980.6707 0.0276 -5.0038
Dipole moment in unit cell = -0.0000 0.0000 -6.5780 D
Electric field for dipole correction = 0.000000 -0.000000 0.001818 Ry/Bohr/e
siesta: 10 -117980.8789 -117980.5894 -117980.6688 0.0256 -5.0008
Dipole moment in unit cell = -0.0000 0.0000 -6.6923 D
Electric field for dipole correction = 0.000000 -0.000000 0.001850 Ry/Bohr/e
siesta: 11 -117980.8755 -117980.6237 -117980.7027 0.0201 -5.0039
Dipole moment in unit cell = -0.0000 0.0000 -6.8165 D
Electric field for dipole correction = 0.000000 -0.000000 0.001884 Ry/Bohr/e
siesta: 12 -117980.8732 -117980.6771 -117980.7561 0.0122 -5.0058
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: 13 -117980.8735 -117980.6873 -117980.7666 0.0117 -5.0026
Dipole moment in unit cell = -0.0000 0.0000 -6.8419 D
Electric field for dipole correction = 0.000000 -0.000000 0.001891 Ry/Bohr/e
siesta: 14 -117980.8731 -117980.7286 -117980.8077 0.0127 -4.9989
Dipole moment in unit cell = -0.0000 0.0000 -6.8523 D
Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e
siesta: 15 -117980.8731 -117980.7355 -117980.8146 0.0103 -4.9989
Dipole moment in unit cell = -0.0000 0.0000 -6.6990 D
Electric field for dipole correction = 0.000000 -0.000000 0.001852 Ry/Bohr/e
siesta: 16 -117980.8722 -117980.8016 -117980.8805 0.0077 -4.9904
Dipole moment in unit cell = -0.0000 0.0000 -6.6752 D
Electric field for dipole correction = 0.000000 -0.000000 0.001845 Ry/Bohr/e
siesta: 17 -117980.8720 -117980.8042 -117980.8824 0.0060 -4.9907
Dipole moment in unit cell = -0.0000 0.0000 -6.6379 D
Electric field for dipole correction = 0.000000 -0.000000 0.001835 Ry/Bohr/e
siesta: 18 -117980.8720 -117980.8221 -117980.9005 0.0028 -4.9875
Dipole moment in unit cell = -0.0000 0.0000 -6.6265 D
Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e
siesta: 19 -117980.8720 -117980.8266 -117980.9048 0.0028 -4.9878
Dipole moment in unit cell = -0.0000 0.0000 -6.6190 D
Electric field for dipole correction = 0.000000 -0.000000 0.001830 Ry/Bohr/e
siesta: 20 -117980.8714 -117980.8371 -117980.9155 0.0021 -4.9874
Dipole moment in unit cell = -0.0000 0.0000 -6.6189 D
Electric field for dipole correction = 0.000000 -0.000000 0.001829 Ry/Bohr/e
siesta: 21 -117980.8714 -117980.8382 -117980.9169 0.0014 -4.9871
Dipole moment in unit cell = -0.0000 0.0000 -6.6223 D
Electric field for dipole correction = 0.000000 -0.000000 0.001830 Ry/Bohr/e
siesta: 22 -117980.8712 -117980.8432 -117980.9220 0.0010 -4.9864
Dipole moment in unit cell = -0.0000 0.0000 -6.6285 D
Electric field for dipole correction = 0.000000 -0.000000 0.001832 Ry/Bohr/e
siesta: 23 -117980.8711 -117980.8462 -117980.9250 0.0011 -4.9865
Dipole moment in unit cell = -0.0000 0.0000 -6.6301 D
Electric field for dipole correction = 0.000000 -0.000000 0.001833 Ry/Bohr/e
siesta: 24 -117980.8712 -117980.8487 -117980.9274 0.0007 -4.9866
Dipole moment in unit cell = -0.0000 0.0000 -6.6361 D
Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e
siesta: 25 -117980.8712 -117980.8527 -117980.9314 0.0007 -4.9865
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: 26 -117980.8712 -117980.8568 -117980.9354 0.0006 -4.9864
Dipole moment in unit cell = -0.0000 0.0000 -6.6335 D
Electric field for dipole correction = 0.000000 -0.000000 0.001834 Ry/Bohr/e
siesta: 27 -117980.8712 -117980.8623 -117980.9409 0.0004 -4.9865
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: E_KS(eV) = -117980.8633
siesta: Atomic forces (eV/Ang):
1 -0.097315 0.116121 -0.100832
2 0.215390 -0.094044 0.099037
3 0.004075 0.011836 0.115638
4 0.172975 -0.108728 -0.134274
5 -0.005020 0.171639 0.147202
6 0.189591 0.081228 0.324614
7 -0.176622 0.092106 0.160071
8 0.015772 0.025352 0.139862
9 0.564894 0.044521 0.203719
10 -0.182646 -0.125843 0.113357
11 0.052291 0.208469 0.365679
12 0.282447 -1.317606 0.476584
13 0.100637 -0.105788 0.034213
14 -0.238414 0.029133 -0.167902
15 -0.119248 -0.195259 -0.213900
16 0.208858 -0.146162 -0.031540
17 0.155391 0.195672 -0.014402
18 -0.010716 -0.061979 -0.246582
19 0.009835 -0.238095 -0.230324
20 -0.369238 -0.087726 -0.127404
21 -0.084904 -0.174317 -0.267092
22 -0.660248 0.233588 0.129938
23 0.093725 0.104610 -0.217604
24 0.112057 0.060682 -0.000565
25 0.100159 0.026790 0.004908
26 0.071505 -0.009539 0.107856
27 -0.083669 0.006558 0.021426
28 -0.078431 0.056993 -0.004583
29 -0.022759 -0.076158 0.059622
30 0.003393 0.038490 0.028273
31 -0.005909 0.027821 0.130383
32 -0.044688 0.148994 0.055786
33 -0.017539 -0.002493 0.138871
34 0.198719 0.155663 -0.342765
35 0.015471 -0.037419 0.140603
36 -0.022365 -0.062544 0.115592
37 0.007195 -0.059317 0.069255
38 -0.001899 0.029569 0.067004
39 -0.038657 -0.008629 0.055166
40 0.133810 -0.039939 0.084725
41 0.024638 0.100801 -0.036880
42 -0.142978 -0.068633 0.113229
43 0.050069 0.007740 0.004896
44 -0.143947 0.002968 -0.037923
45 -0.004753 -0.053732 -0.075365
46 -0.299610 -0.084424 0.156277
47 -0.044303 0.067830 -0.057208
48 0.034777 -0.068842 0.082742
49 -0.008379 -0.016896 0.446439
50 0.017362 -0.073065 0.167577
51 0.027341 0.018055 -0.024986
52 0.057419 -0.077570 0.300666
53 -0.020483 0.032069 0.076302
54 -0.072505 -0.070478 0.248696
55 -0.032095 0.089830 0.470612
56 -0.029955 -0.049065 0.237654
57 0.023153 0.074674 0.417106
58 -0.014144 -0.015148 -0.049183
59 0.003617 0.076664 0.120057
60 0.030684 -0.017457 0.044477
61 -0.001092 0.043579 0.137583
62 -0.031969 -0.039624 -0.018344
63 0.067825 0.012878 0.079157
64 0.050569 0.003942 -0.054208
65 -0.058090 0.013113 0.092220
66 -0.019959 -0.004344 0.015127
67 -0.010874 -0.068540 -0.132480
68 -0.003432 0.080961 -0.126084
69 -0.042041 -0.117031 -0.092785
70 -0.008943 0.069734 -0.082577
71 0.054256 -0.103177 -0.110718
72 0.015786 0.051865 -0.050964
73 -0.000392 -0.001942 -0.060840
74 0.001165 0.012436 -0.010479
75 -0.006048 0.002185 -0.040053
76 -0.004088 0.009700 0.004373
77 0.011160 0.000493 -0.047316
78 0.007055 0.013157 0.004122
79 0.001554 0.013188 0.023405
80 -0.000381 -0.020661 0.016634
81 0.006471 0.020533 -0.005003
82 0.005350 -0.017204 0.011438
83 -0.005573 0.018514 0.004607
84 -0.002946 -0.016863 0.017917
85 -0.004397 0.029938 0.105420
86 -0.004683 0.043171 0.075078
87 -0.003166 0.031532 0.095924
88 -0.001157 0.043698 0.074177
89 0.005361 0.027721 0.109726
90 0.002826 0.041572 0.085654
91 -0.006816 -0.028904 -0.105123
92 -0.002854 -0.007949 -0.106610
93 0.001287 -0.028549 -0.104145
94 0.000718 -0.006560 -0.103895
95 0.004601 -0.028308 -0.113914
96 0.001531 -0.004372 -0.103895
97 0.000337 0.024435 0.154562
98 0.000641 0.019298 0.161649
99 0.001047 0.023953 0.152232
100 0.001546 0.019887 0.160545
101 -0.000968 0.022872 0.152346
102 -0.000696 0.019501 0.160497
103 0.002021 -0.015060 0.015338
104 0.002133 -0.021410 0.014234
105 -0.002592 -0.014689 0.015804
106 -0.001706 -0.019732 0.013645
107 0.000917 -0.013154 0.017626
108 0.000637 -0.019161 0.016920
109 0.001192 -0.170068 -0.167898
110 0.001143 -0.169265 -0.172679
111 -0.001272 -0.169210 -0.167897
112 -0.000861 -0.168465 -0.172749
113 -0.000875 -0.168444 -0.168000
114 -0.001117 -0.169930 -0.172224
115 -0.001675 0.066905 -0.202522
116 -0.001975 0.072445 -0.203471
117 0.000716 0.066817 -0.201506
118 0.000174 0.070427 -0.204308
119 0.000695 0.064634 -0.204680
120 0.000002 0.071820 -0.203534
121 -0.000491 0.067737 -0.341960
122 -0.000496 0.065903 -0.338462
123 -0.000005 0.068773 -0.336812
124 0.000312 0.066780 -0.335436
125 0.000330 0.067243 -0.349826
126 0.000350 0.064473 -0.349803
127 -0.000064 -0.029921 -0.205590
128 -0.000026 -0.030678 -0.207767
129 0.000028 -0.030764 -0.210523
130 -0.000019 -0.031159 -0.209961
131 0.000048 -0.028764 -0.197277
132 -0.000019 -0.029072 -0.196175
133 0.020864 0.578757 -0.951365
----------------------------------------
Tot -0.057294 -0.896832 -2.059099
----------------------------------------
Max 1.317606
Res 0.152732 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.317606 constrained
Stress-tensor-Voigt (kbar): -20.56 -19.66 -10.37 -0.23 -0.38 -0.35
(Free)E + p*V (eV/cell) -117925.1485
Target enthalpy (eV/cell) -117980.9419
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 6.734 1.818 -0.016 1.724 1.719 1.731 -0.091 -0.081 -0.098
0.007 0.004 0.004 0.006 0.007
2 6.754 1.843 -0.026 1.665 1.908 1.627 -0.080 -0.139 -0.074
0.007 0.006 0.003 0.006 0.007
3 6.751 1.844 -0.027 1.642 1.909 1.648 -0.075 -0.140 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.864 -0.033 1.638 1.867 1.667 -0.077 -0.134 -0.076
0.006 0.007 0.006 0.006 0.006
5 6.755 1.844 -0.027 1.643 1.914 1.647 -0.075 -0.140 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.771 1.852 -0.032 1.646 1.900 1.663 -0.078 -0.138 -0.074
0.007 0.007 0.005 0.006 0.006
7 6.766 1.843 -0.028 1.642 1.925 1.653 -0.078 -0.143 -0.076
0.007 0.006 0.003 0.006 0.006
8 6.751 1.845 -0.026 1.635 1.909 1.648 -0.076 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.747 1.813 -0.018 1.736 1.726 1.735 -0.095 -0.082 -0.097
0.006 0.004 0.004 0.006 0.007
10 6.753 1.843 -0.026 1.661 1.909 1.630 -0.079 -0.139 -0.074
0.007 0.006 0.003 0.006 0.007
11 6.770 1.856 -0.033 1.662 1.898 1.644 -0.072 -0.138 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.742 1.817 -0.019 1.706 1.736 1.747 -0.094 -0.085 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.795 1.859 -0.040 1.761 1.737 1.749 -0.102 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.800 1.859 -0.041 1.751 1.762 1.744 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.756 1.744 1.745 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.799 1.859 -0.041 1.751 1.757 1.747 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.787 1.742 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.785 1.858 -0.038 1.747 1.737 1.750 -0.098 -0.104 -0.100
0.006 0.007 0.006 0.007 0.006
31 6.803 1.859 -0.041 1.752 1.765 1.743 -0.100 -0.110 -0.098
0.007 0.008 0.006 0.008 0.006
32 6.819 1.859 -0.044 1.772 1.738 1.775 -0.106 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.802 1.859 -0.041 1.751 1.765 1.742 -0.100 -0.110 -0.098
0.007 0.008 0.006 0.008 0.006
34 6.826 1.860 -0.046 1.777 1.738 1.778 -0.108 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.800 1.859 -0.041 1.751 1.758 1.747 -0.100 -0.110 -0.098
0.007 0.008 0.005 0.008 0.007
36 6.803 1.859 -0.042 1.747 1.766 1.748 -0.100 -0.110 -0.098
0.007 0.008 0.006 0.008 0.006
49 6.817 1.855 -0.041 1.764 1.754 1.763 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.831 1.854 -0.043 1.772 1.761 1.769 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.753 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.769 1.753 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 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
56 6.823 1.856 -0.043 1.766 1.761 1.764 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.829 1.856 -0.043 1.769 1.761 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.765 1.763 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.769 1.761 1.771 -0.106 -0.106 -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 6.830 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 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 6.816 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 -0.042 1.765 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 1.766 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 1.786 -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 11.168 0.373 0.220 1.970 1.980 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.232 0.209
14 11.127 0.305 0.258 1.953 1.975 1.962 1.973 1.951 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.232
15 11.151 0.351 0.224 1.969 1.980 1.969 1.981 1.959 0.009
0.007 0.009 0.006 0.009 0.229 0.233 0.217
16 11.134 0.308 0.260 1.952 1.974 1.963 1.974 1.950 0.010
0.009 0.011 0.009 0.011 0.232 0.237 0.234
17 11.154 0.311 0.286 1.980 1.969 1.969 1.982 1.967 0.006
0.008 0.008 0.006 0.004 0.223 0.233 0.202
18 11.144 0.339 0.234 1.954 1.981 1.967 1.979 1.967 0.009
0.007 0.009 0.008 0.010 0.205 0.233 0.242
19 11.132 0.309 0.254 1.951 1.975 1.964 1.975 1.958 0.010
0.008 0.011 0.009 0.010 0.233 0.236 0.229
20 11.154 0.310 0.286 1.968 1.979 1.970 1.973 1.975 0.005
0.007 0.008 0.007 0.006 0.210 0.233 0.218
21 11.134 0.310 0.255 1.951 1.975 1.964 1.974 1.957 0.010
0.008 0.011 0.009 0.010 0.234 0.237 0.229
22 11.146 0.283 0.306 1.973 1.976 1.966 1.971 1.977 0.004
0.007 0.008 0.008 0.006 0.208 0.229 0.226
23 11.124 0.314 0.251 1.953 1.975 1.961 1.975 1.952 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.229
24 11.154 0.320 0.251 1.964 1.974 1.968 1.976 1.952 0.009
0.008 0.010 0.007 0.009 0.233 0.237 0.235
37 11.194 0.382 0.212 1.976 1.979 1.974 1.979 1.972 0.006
0.005 0.008 0.006 0.006 0.230 0.225 0.234
38 11.176 0.353 0.227 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.008 0.005 0.007 0.234 0.225 0.231
39 11.162 0.325 0.241 1.975 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
40 11.186 0.371 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.234 0.224 0.231
41 11.167 0.328 0.240 1.975 1.979 1.973 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.233
42 11.182 0.364 0.222 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.234 0.224 0.231
43 11.186 0.370 0.219 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.236
44 11.180 0.344 0.234 1.975 1.978 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.228 0.232
45 11.172 0.336 0.238 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.227 0.228 0.237
46 11.176 0.341 0.235 1.976 1.978 1.972 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.233 0.228 0.230
47 11.187 0.370 0.219 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
48 11.174 0.327 0.245 1.975 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.232
61 11.168 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
62 11.170 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 0.231 0.233
63 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.232
65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.160 0.317 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.232
67 11.169 0.335 0.234 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
68 11.176 0.343 0.231 1.975 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 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.171 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
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 0.233 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 0.321 0.244 1.975 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 0.228 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 0.372 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 0.005 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 0.006 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 0.200 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 0.201 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 2.092 0.571 0.031 0.220 0.232 0.219 0.111 0.067 0.108
0.131 0.092 0.075 0.100 0.136
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1327 MB
siesta: ==============================
Begin CG move = 28
==============================
outcoor: Atomic coordinates (fractional):
0.45469148 0.43114286 0.38337007 1 1 O
0.48399406 0.91750733 0.37469981 1 2 O
0.98581499 0.17086130 0.37509182 1 3 O
0.98036480 0.67293369 0.37836851 1 4 O
0.64841804 0.17085917 0.37479231 1 5 O
0.65343723 0.67265064 0.37648451 1 6 O
0.81595714 0.42246624 0.37586941 1 7 O
0.81678492 0.92268234 0.37413631 1 8 O
0.16016064 0.43079833 0.38098787 1 9 O
0.15113900 0.91784928 0.37481582 1 10 O
0.31722986 0.16134170 0.37666183 1 11 O
0.31095255 0.65537193 0.38222645 1 12 O
0.65029453 0.33806025 0.36748554 2 13 Zn
0.65248053 0.83751081 0.36560294 2 14 Zn
0.98411398 0.33874493 0.36781482 2 15 Zn
0.98212604 0.83763916 0.36629022 2 16 Zn
0.31545844 0.31624739 0.36233194 2 17 Zn
0.31762096 0.83286857 0.36808628 2 18 Zn
0.48484928 0.08448063 0.36560284 2 19 Zn
0.49893836 0.59409747 0.36290966 2 20 Zn
0.14990950 0.08455850 0.36565879 2 21 Zn
0.13246358 0.60434626 0.35934410 2 22 Zn
0.81740267 0.08892794 0.36544463 2 23 Zn
0.81803797 0.58853483 0.36608498 2 24 Zn
0.64748499 0.33144503 0.32414963 1 25 O
0.65039208 0.82838649 0.32206914 1 26 O
0.98698895 0.33151530 0.32408526 1 27 O
0.98513855 0.82782382 0.32279819 1 28 O
0.31757673 0.33085942 0.32191222 1 29 O
0.31753670 0.82457192 0.32429760 1 30 O
0.48364311 0.08087334 0.32177778 1 31 O
0.48360332 0.57896041 0.32217365 1 32 O
0.15193804 0.08077853 0.32180696 1 33 O
0.15073054 0.58056746 0.31978281 1 34 O
0.81746926 0.08153964 0.32175010 1 35 O
0.81685281 0.58019487 0.32231662 1 36 O
0.81760504 0.41176598 0.30978388 2 37 Zn
0.81807497 0.91279090 0.30944141 2 38 Zn
0.14965750 0.41129156 0.30840882 2 39 Zn
0.15177654 0.91208138 0.30965436 2 40 Zn
0.48533701 0.41193374 0.30867667 2 41 Zn
0.48318460 0.91239174 0.30958813 2 42 Zn
0.65053901 0.16401398 0.30878064 2 43 Zn
0.65218088 0.66303094 0.30795062 2 44 Zn
0.31773819 0.16196914 0.30774908 2 45 Zn
0.32102118 0.66461141 0.30726522 2 46 Zn
0.98482091 0.16389154 0.30897321 2 47 Zn
0.97717704 0.66467141 0.30737782 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
0.30307780 0.50578387 0.39418239 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 -7.7970 D
Electric field for dipole correction = 0.000000 -0.000000 0.002155 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0021 -117981.1344 -117981.2130 0.0924 -4.9825
Dipole moment in unit cell = 0.0000 -0.0000 3.2779 D
Electric field for dipole correction = -0.000000 0.000000 -0.000906 Ry/Bohr/e
siesta: 2 -117992.1742 -117980.2698 -117980.3487 0.8423 -3.9808
Dipole moment in unit cell = -0.0000 0.0000 -7.3743 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 3 -117980.9656 -117981.1281 -117981.1897 0.0453 -5.0263
Dipole moment in unit cell = -0.0000 0.0000 -7.1832 D
Electric field for dipole correction = 0.000000 -0.000000 0.001985 Ry/Bohr/e
siesta: 4 -117980.9606 -117981.1232 -117981.2011 0.0430 -5.0403
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: 5 -117980.9593 -117981.1221 -117981.2025 0.0425 -5.0360
Dipole moment in unit cell = -0.0000 0.0000 -6.9388 D
Electric field for dipole correction = 0.000000 -0.000000 0.001918 Ry/Bohr/e
siesta: 6 -117980.9471 -117981.0883 -117981.1678 0.0287 -5.0382
Dipole moment in unit cell = -0.0000 0.0000 -6.9251 D
Electric field for dipole correction = 0.000000 -0.000000 0.001914 Ry/Bohr/e
siesta: 7 -117980.9445 -117981.0685 -117981.1507 0.0273 -5.0268
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: 8 -117980.9446 -117981.0367 -117981.1176 0.0158 -5.0183
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: 9 -117980.9454 -117981.0252 -117981.1051 0.0138 -5.0093
Dipole moment in unit cell = -0.0000 0.0000 -6.8180 D
Electric field for dipole correction = 0.000000 -0.000000 0.001885 Ry/Bohr/e
siesta: 10 -117980.9460 -117980.9975 -117981.0757 0.0194 -5.0035
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: 11 -117980.9472 -117980.9757 -117981.0527 0.0131 -5.0021
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: 12 -117980.9465 -117980.9651 -117981.0426 0.0126 -5.0014
Dipole moment in unit cell = -0.0000 0.0000 -6.7844 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 13 -117980.9446 -117980.9547 -117981.0325 0.0096 -5.0018
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: 14 -117980.9435 -117980.9472 -117981.0258 0.0053 -5.0044
Dipole moment in unit cell = -0.0000 0.0000 -6.8315 D
Electric field for dipole correction = 0.000000 -0.000000 0.001888 Ry/Bohr/e
siesta: 15 -117980.9425 -117980.9390 -117981.0177 0.0077 -5.0070
Dipole moment in unit cell = -0.0000 0.0000 -6.8527 D
Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e
siesta: 16 -117980.9419 -117980.9354 -117981.0144 0.0020 -5.0088
Dipole moment in unit cell = -0.0000 0.0000 -6.8577 D
Electric field for dipole correction = 0.000000 -0.000000 0.001895 Ry/Bohr/e
siesta: 17 -117980.9418 -117980.9351 -117981.0142 0.0018 -5.0092
Dipole moment in unit cell = -0.0000 0.0000 -6.8619 D
Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e
siesta: 18 -117980.9418 -117980.9357 -117981.0148 0.0028 -5.0118
Dipole moment in unit cell = -0.0000 0.0000 -6.8630 D
Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e
siesta: 19 -117980.9417 -117980.9348 -117981.0137 0.0026 -5.0117
Dipole moment in unit cell = -0.0000 0.0000 -6.8645 D
Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e
siesta: 20 -117980.9417 -117980.9346 -117981.0135 0.0015 -5.0117
Dipole moment in unit cell = -0.0000 0.0000 -6.8625 D
Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e
siesta: 21 -117980.9417 -117980.9365 -117981.0153 0.0006 -5.0133
Dipole moment in unit cell = -0.0000 0.0000 -6.8612 D
Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e
siesta: 22 -117980.9417 -117980.9368 -117981.0157 0.0005 -5.0133
Dipole moment in unit cell = -0.0000 0.0000 -6.8583 D
Electric field for dipole correction = 0.000000 -0.000000 0.001896 Ry/Bohr/e
siesta: 23 -117980.9417 -117980.9392 -117981.0181 0.0004 -5.0131
Dipole moment in unit cell = -0.0000 0.0000 -6.8569 D
Electric field for dipole correction = 0.000000 -0.000000 0.001895 Ry/Bohr/e
siesta: E_KS(eV) = -117980.9392
siesta: Atomic forces (eV/Ang):
1 -0.108726 0.072212 -0.092387
2 0.059503 -0.125463 0.082110
3 -0.024839 0.046555 0.077749
4 0.242288 -0.096121 -0.107414
5 0.023134 0.085725 0.111328
6 0.125456 0.099283 0.259380
7 -0.042596 -0.014630 0.185793
8 0.008436 0.040820 0.102622
9 0.167145 0.071423 -0.098727
10 -0.058693 -0.132631 0.086492
11 0.010986 0.020933 0.284593
12 0.005640 -0.631065 0.010574
13 0.019664 -0.005934 0.111963
14 -0.133982 0.019516 -0.037753
15 -0.088594 -0.080615 -0.049831
16 0.140055 -0.049848 -0.029563
17 0.162416 0.325839 0.009782
18 -0.020431 -0.054569 -0.166039
19 0.009621 -0.143140 -0.061777
20 -0.250914 0.040858 -0.042717
21 -0.047442 -0.107862 -0.084006
22 -0.513241 0.235021 0.237363
23 0.034252 0.077079 0.018015
24 0.043922 -0.005539 -0.032513
25 0.054450 0.030514 0.046774
26 0.034802 -0.003701 0.087097
27 -0.036201 0.023253 0.083195
28 -0.046322 0.034080 0.012381
29 -0.027465 -0.050146 -0.016048
30 0.005630 0.039322 0.056749
31 -0.015224 0.022041 0.105744
32 -0.022327 0.090525 0.005254
33 0.002107 0.006113 0.118318
34 0.050416 0.175016 0.055157
35 0.008167 -0.025493 0.113754
36 -0.024166 -0.030058 0.103033
37 0.002116 -0.046127 0.052006
38 0.001933 0.015741 0.042751
39 -0.031537 0.022168 0.057099
40 0.065282 -0.018826 0.052290
41 0.021775 0.028516 -0.015386
42 -0.068133 -0.023865 0.063727
43 0.022841 0.014154 0.098498
44 -0.064154 -0.011185 -0.022893
45 -0.004136 -0.030830 -0.050942
46 -0.212488 -0.053710 0.077038
47 -0.025875 0.056390 0.064502
48 0.006004 -0.053114 0.077538
49 -0.007802 -0.023262 0.408617
50 0.016626 -0.062100 0.162206
51 0.028130 -0.001471 -0.106705
52 0.059741 -0.073123 0.298350
53 -0.021775 0.036315 0.055153
54 -0.073913 -0.070360 0.259274
55 -0.026135 0.086981 0.410536
56 -0.037330 -0.051443 0.236989
57 0.018662 0.073412 0.353066
58 -0.016598 -0.010523 -0.089273
59 0.002230 0.080982 0.121906
60 0.046043 -0.009122 0.009439
61 -0.003819 0.025351 0.115893
62 -0.028510 -0.037267 -0.015366
63 0.055958 0.002081 0.070092
64 0.047568 0.011261 -0.067647
65 -0.043585 0.000974 0.081125
66 -0.019106 0.002719 0.023011
67 -0.010902 -0.069435 -0.143975
68 -0.003437 0.076630 -0.131555
69 -0.045813 -0.099069 -0.105740
70 -0.008289 0.064668 -0.082214
71 0.058360 -0.089316 -0.117032
72 0.015067 0.051632 -0.051832
73 -0.000088 0.001102 -0.052729
74 0.000588 0.011703 -0.010220
75 -0.004181 0.004084 -0.034992
76 -0.003318 0.007746 0.004776
77 0.008999 0.002734 -0.041958
78 0.007075 0.011218 0.004906
79 0.002249 0.012794 0.026568
80 -0.000477 -0.019529 0.015824
81 0.006331 0.017567 0.000057
82 0.004874 -0.015674 0.011779
83 -0.006074 0.015977 0.010396
84 -0.002489 -0.015974 0.019200
85 -0.003380 0.030204 0.100070
86 -0.004649 0.043306 0.075288
87 -0.003205 0.031841 0.094218
88 -0.001127 0.044224 0.074730
89 0.004408 0.027670 0.104772
90 0.002734 0.041309 0.085104
91 -0.006214 -0.027334 -0.106315
92 -0.002405 -0.009715 -0.107082
93 0.001428 -0.026596 -0.105189
94 0.001022 -0.009066 -0.104956
95 0.003851 -0.026672 -0.115540
96 0.000772 -0.006131 -0.104447
97 0.000356 0.024430 0.155122
98 0.000565 0.019149 0.161330
99 0.000858 0.023975 0.153039
100 0.001525 0.019810 0.160393
101 -0.000699 0.022931 0.153338
102 -0.000623 0.019478 0.160241
103 0.002019 -0.015549 0.016018
104 0.002096 -0.021095 0.014722
105 -0.002453 -0.015151 0.016168
106 -0.001547 -0.019521 0.013746
107 0.000734 -0.013587 0.018020
108 0.000539 -0.018934 0.016963
109 0.001004 -0.170332 -0.168287
110 0.001107 -0.169047 -0.172651
111 -0.001150 -0.169499 -0.168280
112 -0.000779 -0.168257 -0.172769
113 -0.000827 -0.168631 -0.168603
114 -0.001168 -0.169617 -0.172217
115 -0.001574 0.067085 -0.202782
116 -0.001853 0.072480 -0.203430
117 0.000601 0.067056 -0.201824
118 0.000051 0.070410 -0.204282
119 0.000707 0.064767 -0.204790
120 -0.000009 0.071877 -0.203379
121 -0.000445 0.067724 -0.342138
122 -0.000496 0.065900 -0.338793
123 -0.000014 0.068762 -0.336957
124 0.000327 0.066814 -0.335704
125 0.000305 0.067260 -0.350006
126 0.000324 0.064460 -0.350101
127 -0.000057 -0.029916 -0.205484
128 -0.000030 -0.030641 -0.207684
129 0.000023 -0.030753 -0.210418
130 -0.000015 -0.031114 -0.209872
131 0.000044 -0.028758 -0.197175
132 -0.000019 -0.029043 -0.196090
133 0.368058 0.141808 -0.359487
----------------------------------------
Tot -0.163863 -0.251338 -1.262849
----------------------------------------
Max 0.631065
Res 0.111601 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.631065 constrained
Stress-tensor-Voigt (kbar): -20.60 -20.09 -10.73 -0.29 -0.27 -0.31
(Free)E + p*V (eV/cell) -117924.3001
Target enthalpy (eV/cell) -117981.0182
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 6.739 1.820 -0.019 1.726 1.726 1.730 -0.092 -0.083 -0.099
0.007 0.005 0.004 0.006 0.007
2 6.754 1.844 -0.027 1.665 1.907 1.628 -0.080 -0.139 -0.074
0.007 0.006 0.004 0.006 0.007
3 6.748 1.846 -0.027 1.643 1.904 1.646 -0.075 -0.139 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.750 1.865 -0.033 1.641 1.865 1.667 -0.077 -0.133 -0.075
0.006 0.007 0.006 0.007 0.006
5 6.752 1.845 -0.027 1.642 1.909 1.646 -0.075 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.769 1.851 -0.031 1.644 1.898 1.666 -0.078 -0.137 -0.074
0.007 0.007 0.005 0.006 0.006
7 6.765 1.843 -0.028 1.641 1.922 1.654 -0.078 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.748 1.845 -0.026 1.635 1.905 1.647 -0.076 -0.137 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.750 1.812 -0.018 1.733 1.727 1.741 -0.093 -0.082 -0.099
0.006 0.004 0.003 0.006 0.008
10 6.753 1.843 -0.026 1.662 1.908 1.630 -0.079 -0.139 -0.074
0.007 0.006 0.003 0.006 0.007
11 6.767 1.855 -0.032 1.664 1.898 1.639 -0.073 -0.137 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.748 1.815 -0.019 1.724 1.730 1.743 -0.099 -0.084 -0.092
0.008 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.762 1.738 1.750 -0.102 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.041 1.752 1.761 1.746 -0.100 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.796 1.858 -0.040 1.758 1.745 1.746 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.799 1.859 -0.041 1.750 1.759 1.747 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.787 1.744 1.770 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.789 1.858 -0.039 1.749 1.738 1.754 -0.099 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.804 1.859 -0.042 1.753 1.764 1.745 -0.101 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
32 6.821 1.858 -0.045 1.773 1.739 1.775 -0.106 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.041 1.753 1.764 1.744 -0.101 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
34 6.826 1.861 -0.046 1.778 1.736 1.778 -0.108 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.803 1.859 -0.042 1.753 1.757 1.750 -0.101 -0.110 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.804 1.859 -0.042 1.747 1.767 1.748 -0.100 -0.110 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.818 1.855 -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 6.820 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 6.832 1.854 -0.043 1.774 1.762 1.770 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.754 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.816 1.856 -0.041 1.759 1.759 1.762 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.823 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.815 1.855 -0.041 1.759 1.758 1.762 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.829 1.856 -0.044 1.769 1.762 1.770 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.765 1.763 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 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 1.764 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
0.007 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 1.765 1.748 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 -0.042 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 1.766 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 1.786 -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 11.166 0.372 0.222 1.969 1.980 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.232 0.208
14 11.125 0.303 0.259 1.953 1.975 1.961 1.973 1.951 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.232
15 11.154 0.354 0.223 1.969 1.979 1.969 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.230 0.232 0.216
16 11.134 0.309 0.259 1.952 1.974 1.963 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.231 0.236 0.234
17 11.149 0.304 0.287 1.979 1.970 1.969 1.982 1.966 0.006
0.008 0.008 0.006 0.004 0.223 0.232 0.204
18 11.149 0.344 0.232 1.955 1.981 1.968 1.978 1.969 0.008
0.006 0.009 0.008 0.009 0.205 0.233 0.243
19 11.131 0.309 0.254 1.950 1.975 1.964 1.975 1.959 0.010
0.008 0.011 0.009 0.010 0.233 0.236 0.229
20 11.150 0.305 0.287 1.968 1.979 1.970 1.973 1.975 0.005
0.007 0.008 0.007 0.006 0.212 0.232 0.216
21 11.133 0.310 0.255 1.950 1.975 1.964 1.974 1.958 0.010
0.008 0.011 0.009 0.010 0.234 0.236 0.230
22 11.160 0.300 0.302 1.973 1.976 1.966 1.970 1.977 0.004
0.007 0.009 0.008 0.006 0.208 0.229 0.225
23 11.125 0.314 0.251 1.954 1.974 1.961 1.975 1.953 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.229
24 11.151 0.317 0.253 1.964 1.974 1.967 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.233 0.236 0.236
37 11.192 0.378 0.214 1.976 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.175 0.351 0.229 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.008 0.005 0.007 0.233 0.225 0.231
39 11.161 0.321 0.243 1.976 1.979 1.972 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.233
40 11.185 0.369 0.219 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.230
41 11.168 0.329 0.240 1.975 1.979 1.973 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.234
42 11.182 0.362 0.223 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
43 11.184 0.365 0.221 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.223 0.236
44 11.178 0.344 0.234 1.975 1.979 1.973 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.232
45 11.172 0.337 0.237 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.227 0.227 0.237
46 11.171 0.331 0.240 1.975 1.978 1.972 1.978 1.975 0.006
0.005 0.007 0.005 0.005 0.233 0.229 0.230
47 11.184 0.365 0.221 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.173 0.324 0.247 1.975 1.978 1.971 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 0.232
61 11.167 0.327 0.239 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
62 11.170 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 0.230 0.233
63 11.167 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 0.228 0.232
64 11.167 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.230 0.233
65 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.159 0.316 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 0.232
67 11.169 0.335 0.234 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
68 11.176 0.342 0.231 1.975 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 11.175 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 0.229
70 11.173 0.341 0.232 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 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 0.230 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 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.200 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 0.201 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 2.080 0.537 0.033 0.214 0.234 0.218 0.112 0.070 0.109
0.136 0.100 0.076 0.102 0.139
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 9. Mean atomic displacement = 0.0263
* Maximum dynamic memory allocated = 1331 MB
siesta: ==============================
Begin CG move = 29
==============================
outcoor: Atomic coordinates (fractional):
0.45444674 0.43084979 0.38328909 1 1 O
0.48402068 0.91615237 0.37495896 1 2 O
0.98534527 0.17163973 0.37525406 1 3 O
0.98222368 0.67269290 0.37833283 1 4 O
0.64869951 0.17141343 0.37510036 1 5 O
0.65487737 0.67370091 0.37726842 1 6 O
0.81606313 0.42179982 0.37650006 1 7 O
0.81693991 0.92317721 0.37438376 1 8 O
0.16140783 0.43270541 0.38032571 1 9 O
0.15093168 0.91669373 0.37506563 1 10 O
0.31714691 0.15996876 0.37750648 1 11 O
0.30951128 0.65122694 0.38149831 1 12 O
0.65009409 0.33833458 0.36791086 2 13 Zn
0.65159501 0.83775696 0.36574613 2 14 Zn
0.98379453 0.33867009 0.36808378 2 15 Zn
0.98323885 0.83755715 0.36624754 2 16 Zn
0.31637505 0.31640439 0.36222964 2 17 Zn
0.31734967 0.83191176 0.36813056 2 18 Zn
0.48515707 0.08327076 0.36575940 2 19 Zn
0.49804250 0.59576040 0.36274010 2 20 Zn
0.14906042 0.08369367 0.36583087 2 21 Zn
0.12848027 0.60638390 0.36017505 2 22 Zn
0.81753985 0.08954811 0.36582772 2 23 Zn
0.81837581 0.58807869 0.36622048 2 24 Zn
0.64778374 0.33182763 0.32445042 1 25 O
0.65054630 0.82832365 0.32229790 1 26 O
0.98686286 0.33198999 0.32446283 1 27 O
0.98474948 0.82805293 0.32289000 1 28 O
0.31715969 0.33050236 0.32181739 1 29 O
0.31765938 0.82513707 0.32446908 1 30 O
0.48329529 0.08112026 0.32206087 1 31 O
0.48353500 0.57942873 0.32210191 1 32 O
0.15218058 0.08088532 0.32212949 1 33 O
0.15008782 0.58215733 0.32046553 1 34 O
0.81749764 0.08134234 0.32203441 1 35 O
0.81645929 0.57998200 0.32264077 1 36 O
0.81765553 0.41138727 0.30992923 2 37 Zn
0.81802744 0.91291305 0.30951993 2 38 Zn
0.14916321 0.41201688 0.30864309 2 39 Zn
0.15216388 0.91202100 0.30975185 2 40 Zn
0.48561522 0.41187252 0.30869756 2 41 Zn
0.48284031 0.91237274 0.30968274 2 42 Zn
0.65062418 0.16425485 0.30919293 2 43 Zn
0.65198862 0.66296936 0.30791457 2 44 Zn
0.31765849 0.16169046 0.30765405 2 45 Zn
0.31865959 0.66435373 0.30743769 2 46 Zn
0.98472505 0.16449565 0.30934977 2 47 Zn
0.97692814 0.66422304 0.30756419 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
0.30825699 0.50541489 0.39392176 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 -6.9110 D
Electric field for dipole correction = 0.000000 -0.000000 0.001910 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0097 -117980.8108 -117980.8897 0.0661 -5.0546
Dipole moment in unit cell = -0.0000 0.0000 -5.9580 D
Electric field for dipole correction = 0.000000 -0.000000 0.001647 Ry/Bohr/e
siesta: 2 -117982.5756 -117980.8049 -117980.8814 1.1894 -4.6936
Dipole moment in unit cell = -0.0000 0.0000 -6.8260 D
Electric field for dipole correction = 0.000000 -0.000000 0.001887 Ry/Bohr/e
siesta: 3 -117980.9837 -117980.8285 -117980.8637 0.0587 -5.0453
Dipole moment in unit cell = -0.0000 0.0000 -6.8493 D
Electric field for dipole correction = 0.000000 -0.000000 0.001893 Ry/Bohr/e
siesta: 4 -117980.9827 -117980.8293 -117980.9119 0.0582 -5.0429
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: 5 -117980.9741 -117980.8441 -117980.9261 0.0502 -5.0177
Dipole moment in unit cell = -0.0000 0.0000 -7.2291 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 6 -117980.9760 -117980.8751 -117980.9552 0.0485 -4.9696
Dipole moment in unit cell = -0.0000 0.0000 -7.1531 D
Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e
siesta: 7 -117980.9717 -117980.8856 -117980.9616 0.0257 -4.9689
Dipole moment in unit cell = -0.0000 0.0000 -7.0343 D
Electric field for dipole correction = 0.000000 -0.000000 0.001944 Ry/Bohr/e
siesta: 8 -117980.9695 -117980.8941 -117980.9723 0.0228 -4.9863
Dipole moment in unit cell = -0.0000 0.0000 -6.9343 D
Electric field for dipole correction = 0.000000 -0.000000 0.001917 Ry/Bohr/e
siesta: 9 -117980.9686 -117980.9032 -117980.9814 0.0205 -5.0010
Dipole moment in unit cell = -0.0000 0.0000 -6.8789 D
Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e
siesta: 10 -117980.9704 -117980.9274 -117981.0060 0.0161 -5.0116
Dipole moment in unit cell = -0.0000 0.0000 -6.8641 D
Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e
siesta: 11 -117980.9699 -117980.9306 -117981.0086 0.0094 -5.0133
Dipole moment in unit cell = -0.0000 0.0000 -6.8221 D
Electric field for dipole correction = 0.000000 -0.000000 0.001886 Ry/Bohr/e
siesta: 12 -117980.9664 -117980.9442 -117981.0226 0.0168 -5.0247
Dipole moment in unit cell = -0.0000 0.0000 -6.7808 D
Electric field for dipole correction = 0.000000 -0.000000 0.001874 Ry/Bohr/e
siesta: 13 -117980.9660 -117980.9476 -117981.0266 0.0138 -5.0314
Dipole moment in unit cell = -0.0000 0.0000 -6.8637 D
Electric field for dipole correction = 0.000000 -0.000000 0.001897 Ry/Bohr/e
siesta: 14 -117980.9647 -117980.9517 -117981.0317 0.0058 -5.0233
Dipole moment in unit cell = -0.0000 0.0000 -6.8855 D
Electric field for dipole correction = 0.000000 -0.000000 0.001903 Ry/Bohr/e
siesta: 15 -117980.9647 -117980.9528 -117981.0317 0.0052 -5.0213
Dipole moment in unit cell = -0.0000 0.0000 -6.8974 D
Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e
siesta: 16 -117980.9644 -117980.9553 -117981.0339 0.0026 -5.0203
Dipole moment in unit cell = -0.0000 0.0000 -6.8920 D
Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e
siesta: 17 -117980.9641 -117980.9556 -117981.0341 0.0032 -5.0214
Dipole moment in unit cell = -0.0000 0.0000 -6.8869 D
Electric field for dipole correction = 0.000000 -0.000000 0.001904 Ry/Bohr/e
siesta: 18 -117980.9639 -117980.9560 -117981.0346 0.0023 -5.0229
Dipole moment in unit cell = -0.0000 0.0000 -6.9040 D
Electric field for dipole correction = 0.000000 -0.000000 0.001908 Ry/Bohr/e
siesta: 19 -117980.9639 -117980.9563 -117981.0351 0.0015 -5.0207
Dipole moment in unit cell = -0.0000 0.0000 -6.9020 D
Electric field for dipole correction = 0.000000 -0.000000 0.001908 Ry/Bohr/e
siesta: 20 -117980.9638 -117980.9580 -117981.0367 0.0019 -5.0202
Dipole moment in unit cell = -0.0000 0.0000 -6.9034 D
Electric field for dipole correction = 0.000000 -0.000000 0.001908 Ry/Bohr/e
siesta: 21 -117980.9638 -117980.9587 -117981.0374 0.0012 -5.0198
Dipole moment in unit cell = -0.0000 0.0000 -6.9009 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 22 -117980.9638 -117980.9595 -117981.0382 0.0012 -5.0202
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: 23 -117980.9638 -117980.9601 -117981.0388 0.0011 -5.0204
Dipole moment in unit cell = -0.0000 0.0000 -6.9003 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 24 -117980.9637 -117980.9609 -117981.0396 0.0010 -5.0195
Dipole moment in unit cell = -0.0000 0.0000 -6.8997 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 25 -117980.9637 -117980.9610 -117981.0398 0.0010 -5.0196
Dipole moment in unit cell = -0.0000 0.0000 -6.8993 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 26 -117980.9637 -117980.9619 -117981.0407 0.0009 -5.0197
Dipole moment in unit cell = -0.0000 0.0000 -6.8988 D
Electric field for dipole correction = 0.000000 -0.000000 0.001907 Ry/Bohr/e
siesta: 27 -117980.9637 -117980.9620 -117981.0407 0.0008 -5.0197
Dipole moment in unit cell = -0.0000 0.0000 -6.8957 D
Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e
siesta: 28 -117980.9638 -117980.9624 -117981.0412 0.0003 -5.0199
Dipole moment in unit cell = -0.0000 0.0000 -6.8962 D
Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e
siesta: E_KS(eV) = -117980.9624
siesta: Atomic forces (eV/Ang):
1 0.673087 -0.258474 -0.246217
2 -0.107178 -0.048941 0.141643
3 0.110697 -0.134778 0.116634
4 -0.823297 0.371400 0.455658
5 -0.120240 -0.064832 0.113601
6 -0.233168 -0.264007 0.106940
7 -0.062945 0.144332 0.110584
8 0.050435 -0.099526 0.021393
9 0.390106 -0.007055 0.112151
10 0.100143 -0.036926 0.147988
11 0.010511 0.366784 0.061569
12 0.273280 0.326908 0.041490
13 0.039577 0.007795 -0.041071
14 0.223993 -0.031247 -0.082049
15 0.089497 0.084899 -0.088447
16 -0.253991 0.009620 -0.024026
17 -0.025731 -0.142983 0.104143
18 0.027361 -0.153409 -0.144199
19 -0.067299 -0.128448 -0.020594
20 0.213830 0.278498 -0.061667
21 0.112955 -0.091055 -0.051936
22 0.690200 -0.612104 -0.493129
23 -0.016931 -0.043028 -0.123738
24 -0.048097 0.063228 0.064310
25 0.015535 0.019803 0.012183
26 -0.009769 -0.003057 0.032549
27 -0.042894 0.013763 -0.025889
28 0.006330 0.006722 -0.019497
29 0.039929 -0.021236 -0.008808
30 0.002498 -0.034949 0.008952
31 0.010042 -0.018235 0.053736
32 -0.070583 0.066937 0.004748
33 -0.033492 -0.011630 0.041629
34 0.025203 -0.043970 -0.060670
35 0.015115 0.009336 0.076985
36 -0.031681 -0.025724 0.047987
37 -0.003307 0.046976 -0.001805
38 -0.017061 0.014123 -0.003329
39 -0.003402 0.057504 0.087528
40 -0.030927 0.025406 0.004113
41 -0.019468 0.035743 0.010877
42 0.029900 -0.005134 0.016986
43 0.002559 0.007146 -0.048384
44 -0.014492 0.025411 -0.021658
45 -0.011881 0.005335 -0.012476
46 -0.038782 0.001415 -0.012100
47 0.005133 0.015428 -0.090898
48 -0.027331 -0.014168 -0.030136
49 -0.007070 -0.017513 0.474105
50 0.010913 -0.067044 0.198832
51 0.023193 0.013579 0.016521
52 0.065959 -0.070333 0.348450
53 -0.017018 0.035520 0.076277
54 -0.075409 -0.068436 0.310928
55 -0.033196 0.085984 0.511061
56 -0.028897 -0.049526 0.245074
57 0.025166 0.075012 0.453251
58 -0.023414 -0.018353 0.000080
59 0.002322 0.069442 0.110013
60 0.037672 -0.011294 0.084405
61 -0.006028 0.038142 0.132695
62 -0.019481 -0.039372 -0.015688
63 0.078698 0.008103 0.072684
64 0.034629 0.014026 -0.054946
65 -0.064206 0.005217 0.083254
66 -0.020239 0.003005 0.016658
67 -0.015580 -0.060852 -0.132447
68 -0.002962 0.069248 -0.129120
69 -0.044165 -0.109506 -0.098060
70 -0.010517 0.062863 -0.072046
71 0.061314 -0.105522 -0.111346
72 0.018090 0.059146 -0.051397
73 0.000179 -0.001230 -0.059872
74 -0.001001 0.012464 -0.010646
75 -0.007108 0.003163 -0.037350
76 -0.002511 0.008445 0.005235
77 0.011419 0.002155 -0.043656
78 0.006945 0.011126 0.000427
79 0.002365 0.011658 0.028395
80 0.000155 -0.018951 0.014728
81 0.006964 0.019201 -0.004238
82 0.005304 -0.015783 0.011184
83 -0.006856 0.018495 0.005921
84 -0.003419 -0.017435 0.019820
85 -0.005009 0.030359 0.103976
86 -0.003591 0.042709 0.076740
87 -0.003018 0.030841 0.093182
88 -0.002488 0.044050 0.076438
89 0.005936 0.027799 0.109457
90 0.003145 0.041172 0.084125
91 -0.008039 -0.026652 -0.105236
92 -0.002397 -0.009519 -0.106742
93 0.001555 -0.028066 -0.104010
94 0.001401 -0.006806 -0.104007
95 0.005542 -0.027383 -0.115157
96 0.000420 -0.005384 -0.104233
97 0.000376 0.024588 0.155091
98 0.000880 0.019230 0.161116
99 0.001196 0.023921 0.152309
100 0.001344 0.019978 0.160164
101 -0.001071 0.022869 0.152545
102 -0.000714 0.019573 0.160418
103 0.001983 -0.015224 0.015390
104 0.002030 -0.021388 0.014336
105 -0.002695 -0.014938 0.016086
106 -0.001538 -0.019538 0.013641
107 0.001117 -0.013576 0.017566
108 0.000656 -0.018892 0.016846
109 0.001253 -0.170246 -0.168026
110 0.000982 -0.169118 -0.172599
111 -0.001447 -0.169381 -0.168071
112 -0.000835 -0.168407 -0.172386
113 -0.000847 -0.168540 -0.168029
114 -0.001058 -0.169855 -0.172131
115 -0.001667 0.066988 -0.202447
116 -0.001969 0.072389 -0.203330
117 0.000784 0.066865 -0.201494
118 0.000171 0.070416 -0.204297
119 0.000576 0.064770 -0.204865
120 -0.000061 0.071709 -0.203273
121 -0.000497 0.067712 -0.342218
122 -0.000472 0.065871 -0.338821
123 -0.000024 0.068755 -0.337102
124 0.000287 0.066770 -0.335773
125 0.000378 0.067201 -0.350113
126 0.000329 0.064476 -0.350152
127 -0.000064 -0.029881 -0.205335
128 -0.000020 -0.030626 -0.207527
129 0.000028 -0.030726 -0.210269
130 -0.000020 -0.031111 -0.209715
131 0.000054 -0.028735 -0.197029
132 -0.000020 -0.029027 -0.195926
133 -0.901574 -0.230394 -0.185194
----------------------------------------
Tot 0.137469 -0.807962 -2.083245
----------------------------------------
Max 0.901574
Res 0.142155 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.901574 constrained
Stress-tensor-Voigt (kbar): -20.84 -19.98 -10.48 0.16 -0.34 0.27
(Free)E + p*V (eV/cell) -117924.4578
Target enthalpy (eV/cell) -117981.0412
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 1.821 -0.022 1.734 1.727 1.755 -0.095 -0.082 -0.107
0.007 0.005 0.004 0.007 0.008
2 6.756 1.844 -0.027 1.665 1.910 1.628 -0.080 -0.139 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.750 1.845 -0.027 1.641 1.908 1.646 -0.075 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.764 1.862 -0.034 1.650 1.868 1.671 -0.079 -0.133 -0.073
0.007 0.007 0.006 0.007 0.006
5 6.751 1.845 -0.027 1.641 1.910 1.645 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.758 1.855 -0.031 1.639 1.890 1.663 -0.077 -0.136 -0.075
0.006 0.007 0.005 0.006 0.006
7 6.763 1.844 -0.028 1.640 1.921 1.654 -0.078 -0.142 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.025 1.633 1.896 1.648 -0.075 -0.136 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.745 1.812 -0.017 1.736 1.731 1.730 -0.094 -0.082 -0.097
0.006 0.004 0.003 0.006 0.007
10 6.756 1.843 -0.026 1.664 1.909 1.631 -0.080 -0.140 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.752 1.859 -0.032 1.662 1.885 1.632 -0.073 -0.135 -0.077
0.006 0.006 0.005 0.007 0.007
12 6.776 1.820 -0.025 1.760 1.738 1.745 -0.111 -0.086 -0.096
0.009 0.008 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.799 1.859 -0.041 1.752 1.758 1.746 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.758 1.745 1.748 -0.102 -0.106 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.799 1.859 -0.041 1.752 1.757 1.747 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.829 1.859 -0.046 1.786 1.743 1.770 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.790 1.858 -0.039 1.752 1.738 1.753 -0.099 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.803 1.859 -0.042 1.754 1.762 1.745 -0.101 -0.110 -0.098
0.007 0.008 0.006 0.008 0.006
32 6.820 1.859 -0.045 1.774 1.736 1.776 -0.106 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.802 1.859 -0.041 1.753 1.762 1.745 -0.101 -0.109 -0.098
0.007 0.008 0.006 0.008 0.006
34 6.826 1.860 -0.046 1.778 1.744 1.773 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.752 1.757 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.803 1.859 -0.042 1.748 1.763 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.816 1.855 -0.041 1.763 1.754 1.763 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.830 1.854 -0.043 1.772 1.760 1.769 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.768 1.753 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.757 1.759 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.760 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.766 1.762 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.768 1.761 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 1.764 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
0.007 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 6.817 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 6.816 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 -0.042 1.765 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 1.766 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 1.786 -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 11.165 0.370 0.222 1.969 1.980 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.232 0.232 0.208
14 11.127 0.302 0.261 1.953 1.974 1.961 1.973 1.950 0.011
0.009 0.011 0.009 0.011 0.232 0.237 0.233
15 11.150 0.350 0.224 1.969 1.979 1.969 1.981 1.959 0.009
0.007 0.009 0.006 0.009 0.230 0.232 0.216
16 11.133 0.305 0.261 1.953 1.974 1.963 1.973 1.951 0.010
0.009 0.011 0.009 0.011 0.231 0.237 0.235
17 11.154 0.313 0.283 1.979 1.970 1.969 1.982 1.968 0.006
0.008 0.008 0.006 0.004 0.224 0.231 0.203
18 11.150 0.345 0.231 1.956 1.982 1.968 1.979 1.969 0.008
0.006 0.009 0.008 0.009 0.203 0.232 0.244
19 11.136 0.315 0.251 1.951 1.975 1.964 1.974 1.959 0.010
0.008 0.011 0.009 0.010 0.233 0.235 0.230
20 11.154 0.309 0.287 1.970 1.979 1.970 1.973 1.976 0.005
0.006 0.008 0.007 0.006 0.209 0.232 0.218
21 11.137 0.315 0.252 1.951 1.975 1.964 1.974 1.958 0.010
0.009 0.011 0.009 0.010 0.234 0.236 0.230
22 11.142 0.272 0.315 1.971 1.976 1.968 1.968 1.975 0.004
0.007 0.008 0.007 0.006 0.211 0.230 0.223
23 11.125 0.313 0.252 1.952 1.974 1.961 1.975 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
24 11.154 0.320 0.250 1.965 1.974 1.968 1.976 1.952 0.009
0.008 0.010 0.007 0.009 0.233 0.236 0.235
37 11.194 0.380 0.213 1.976 1.979 1.974 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.175 0.352 0.228 1.973 1.979 1.971 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.233 0.224 0.231
39 11.165 0.331 0.237 1.975 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.227 0.232
40 11.187 0.373 0.217 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.230
41 11.171 0.334 0.237 1.976 1.979 1.973 1.978 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.233
42 11.184 0.367 0.220 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
43 11.188 0.373 0.217 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
44 11.179 0.346 0.233 1.975 1.978 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.232
45 11.172 0.338 0.237 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.227 0.227 0.236
46 11.172 0.336 0.236 1.976 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.228 0.231
47 11.188 0.372 0.218 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.176 0.329 0.244 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.232
61 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 0.231 0.227 0.233
62 11.170 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 0.231 0.233
63 11.168 0.326 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 0.233
64 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.232
65 11.168 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.232
67 11.168 0.335 0.234 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
68 11.176 0.343 0.231 1.975 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 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 11.173 0.341 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 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.229
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 0.231
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 0.233 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 0.005
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 1.975 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 0.372 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 0.200 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 0.201 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 2.038 0.510 0.035 0.211 0.230 0.216 0.108 0.072 0.109
0.135 0.098 0.075 0.103 0.138
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1334 MB
siesta: ==============================
Begin CG move = 30
==============================
outcoor: Atomic coordinates (fractional):
0.45455428 0.43097856 0.38332467 1 1 O
0.48400898 0.91674773 0.37484509 1 2 O
0.98555166 0.17129769 0.37518278 1 3 O
0.98140690 0.67279870 0.37834851 1 4 O
0.64857584 0.17116990 0.37496501 1 5 O
0.65424459 0.67323943 0.37692398 1 6 O
0.81601656 0.42209264 0.37622296 1 7 O
0.81687181 0.92295977 0.37427503 1 8 O
0.16085983 0.43186746 0.38061666 1 9 O
0.15102277 0.91720147 0.37495587 1 10 O
0.31718336 0.16057201 0.37713534 1 11 O
0.31014456 0.65304821 0.38181825 1 12 O
0.65018216 0.33821404 0.36772398 2 13 Zn
0.65198410 0.83764881 0.36568321 2 14 Zn
0.98393489 0.33870297 0.36796560 2 15 Zn
0.98274989 0.83759318 0.36626629 2 16 Zn
0.31597230 0.31633540 0.36227459 2 17 Zn
0.31746887 0.83233217 0.36811110 2 18 Zn
0.48502183 0.08380237 0.36569061 2 19 Zn
0.49843613 0.59502972 0.36281461 2 20 Zn
0.14943350 0.08407367 0.36575526 2 21 Zn
0.13023050 0.60548858 0.35980993 2 22 Zn
0.81747957 0.08927562 0.36565939 2 23 Zn
0.81822736 0.58827911 0.36616094 2 24 Zn
0.64765247 0.33165952 0.32431826 1 25 O
0.65047854 0.82835126 0.32219739 1 26 O
0.98691826 0.33178142 0.32429693 1 27 O
0.98492044 0.82795226 0.32284966 1 28 O
0.31734293 0.33065925 0.32185906 1 29 O
0.31760548 0.82488875 0.32439373 1 30 O
0.48344812 0.08101177 0.32193648 1 31 O
0.48356502 0.57922296 0.32213343 1 32 O
0.15207401 0.08083840 0.32198777 1 33 O
0.15037022 0.58145875 0.32016555 1 34 O
0.81748517 0.08142903 0.32190949 1 35 O
0.81663220 0.58007553 0.32249834 1 36 O
0.81763334 0.41155367 0.30986537 2 37 Zn
0.81804832 0.91285938 0.30948543 2 38 Zn
0.14938040 0.41169818 0.30854015 2 39 Zn
0.15199369 0.91204753 0.30970901 2 40 Zn
0.48549298 0.41189942 0.30868838 2 41 Zn
0.48299159 0.91238109 0.30964117 2 42 Zn
0.65058676 0.16414901 0.30901177 2 43 Zn
0.65207310 0.66299642 0.30793041 2 44 Zn
0.31769351 0.16181291 0.30769581 2 45 Zn
0.31969725 0.66446695 0.30736191 2 46 Zn
0.98476717 0.16423021 0.30918431 2 47 Zn
0.97703750 0.66442005 0.30748230 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
0.30598130 0.50557701 0.39403628 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 -6.7558 D
Electric field for dipole correction = 0.000000 -0.000000 0.001867 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0033 -117981.0421 -117981.1209 0.0405 -5.0080
Dipole moment in unit cell = -0.0000 0.0000 -10.0371 D
Electric field for dipole correction = 0.000000 -0.000000 0.002774 Ry/Bohr/e
siesta: 2 -117981.9004 -117980.8683 -117980.9501 0.3467 -4.4801
Dipole moment in unit cell = -0.0000 0.0000 -7.1483 D
Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e
siesta: 3 -117981.0098 -117981.0308 -117981.1021 0.0387 -4.9776
Dipole moment in unit cell = -0.0000 0.0000 -7.0829 D
Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e
siesta: 4 -117981.0059 -117981.0325 -117981.1072 0.0387 -4.9842
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: 5 -117981.0069 -117981.0288 -117981.1042 0.0358 -4.9884
Dipole moment in unit cell = -0.0000 0.0000 -6.7825 D
Electric field for dipole correction = 0.000000 -0.000000 0.001875 Ry/Bohr/e
siesta: 6 -117980.9988 -117981.0201 -117981.0947 0.0248 -5.0340
Dipole moment in unit cell = -0.0000 0.0000 -6.8524 D
Electric field for dipole correction = 0.000000 -0.000000 0.001894 Ry/Bohr/e
siesta: 7 -117981.0006 -117981.0137 -117981.0925 0.0246 -5.0315
Dipole moment in unit cell = -0.0000 0.0000 -6.8000 D
Electric field for dipole correction = 0.000000 -0.000000 0.001880 Ry/Bohr/e
siesta: 8 -117980.9988 -117980.9999 -117981.0769 0.0117 -5.0403
Dipole moment in unit cell = -0.0000 0.0000 -6.8362 D
Electric field for dipole correction = 0.000000 -0.000000 0.001890 Ry/Bohr/e
siesta: 9 -117980.9981 -117980.9986 -117981.0788 0.0090 -5.0354
Dipole moment in unit cell = -0.0000 0.0000 -6.9438 D
Electric field for dipole correction = 0.000000 -0.000000 0.001919 Ry/Bohr/e
siesta: 10 -117980.9963 -117980.9921 -117981.0716 0.0052 -5.0155
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 -117980.9958 -117980.9919 -117981.0704 0.0063 -5.0144
Dipole moment in unit cell = -0.0000 0.0000 -6.9154 D
Electric field for dipole correction = 0.000000 -0.000000 0.001911 Ry/Bohr/e
siesta: 12 -117980.9946 -117980.9911 -117981.0698 0.0071 -5.0142
Dipole moment in unit cell = -0.0000 0.0000 -6.9301 D
Electric field for dipole correction = 0.000000 -0.000000 0.001915 Ry/Bohr/e
siesta: 13 -117980.9948 -117980.9908 -117981.0699 0.0057 -5.0125
Dipole moment in unit cell = -0.0000 0.0000 -6.8953 D
Electric field for dipole correction = 0.000000 -0.000000 0.001906 Ry/Bohr/e
siesta: 14 -117980.9946 -117980.9910 -117981.0696 0.0020 -5.0143
Dipole moment in unit cell = -0.0000 0.0000 -6.8913 D
Electric field for dipole correction = 0.000000 -0.000000 0.001905 Ry/Bohr/e
siesta: 15 -117980.9946 -117980.9912 -117981.0699 0.0017 -5.0147
Dipole moment in unit cell = -0.0000 0.0000 -6.8789 D
Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e
siesta: 16 -117980.9946 -117980.9916 -117981.0704 0.0012 -5.0160
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: 17 -117980.9946 -117980.9918 -117981.0706 0.0009 -5.0163
Dipole moment in unit cell = -0.0000 0.0000 -6.8797 D
Electric field for dipole correction = 0.000000 -0.000000 0.001902 Ry/Bohr/e
siesta: 18 -117980.9945 -117980.9922 -117981.0710 0.0007 -5.0160
Dipole moment in unit cell = -0.0000 0.0000 -6.8787 D
Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e
siesta: 19 -117980.9945 -117980.9923 -117981.0711 0.0006 -5.0161
Dipole moment in unit cell = -0.0000 0.0000 -6.8778 D
Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e
siesta: 20 -117980.9945 -117980.9928 -117981.0716 0.0005 -5.0165
Dipole moment in unit cell = -0.0000 0.0000 -6.8768 D
Electric field for dipole correction = 0.000000 -0.000000 0.001901 Ry/Bohr/e
siesta: E_KS(eV) = -117980.9928
siesta: Atomic forces (eV/Ang):
1 0.314625 -0.098647 -0.171485
2 -0.032426 -0.081319 0.112175
3 0.050800 -0.054981 0.100135
4 -0.302593 0.138908 0.179272
5 -0.057075 0.001069 0.111936
6 -0.087445 -0.112656 0.146588
7 -0.055360 0.075511 0.138824
8 0.032378 -0.038434 0.055731
9 0.299329 0.034623 0.015364
10 0.028394 -0.076359 0.118653
11 0.010812 0.226483 0.153659
12 0.163097 -0.110779 0.039817
13 0.025345 0.001514 0.029534
14 0.067552 -0.002361 -0.061840
15 0.012739 0.010480 -0.078037
16 -0.070135 -0.022457 -0.025694
17 0.064955 0.058945 0.067088
18 0.011794 -0.122788 -0.151235
19 -0.035837 -0.127924 -0.036800
20 0.011994 0.218304 -0.052838
21 0.048484 -0.090474 -0.066852
22 0.102807 -0.185494 -0.223544
23 0.004500 0.008909 -0.059347
24 -0.006716 0.037817 0.019414
25 0.031465 0.024582 0.025503
26 0.009029 -0.003206 0.055116
27 -0.038173 0.017685 0.019728
28 -0.016660 0.018662 -0.006285
29 0.010761 -0.032900 -0.011960
30 0.004059 -0.003081 0.028247
31 -0.001708 -0.000960 0.075585
32 -0.050761 0.077187 0.003678
33 -0.018170 -0.003752 0.073092
34 0.033360 0.045892 -0.017956
35 0.012343 -0.005856 0.093202
36 -0.028806 -0.028222 0.069639
37 -0.000788 0.006652 0.018778
38 -0.008679 0.014399 0.017039
39 -0.016565 0.050623 0.069762
40 0.006874 0.004853 0.021388
41 0.000322 0.031430 -0.000803
42 -0.012815 -0.013026 0.040460
43 0.013397 0.012050 0.017608
44 -0.034499 0.010611 -0.023289
45 -0.009140 -0.006163 -0.031568
46 -0.158752 -0.024393 0.030649
47 -0.002944 0.023100 -0.009657
48 -0.017946 -0.028434 0.012175
49 -0.007585 -0.020202 0.445312
50 0.013305 -0.064855 0.182640
51 0.025614 0.006784 -0.036762
52 0.063323 -0.071396 0.326238
53 -0.019047 0.035804 0.066542
54 -0.074652 -0.069243 0.288206
55 -0.030178 0.086294 0.468382
56 -0.032680 -0.050240 0.241156
57 0.022398 0.074256 0.410495
58 -0.020600 -0.014731 -0.039211
59 0.002313 0.074429 0.114909
60 0.041422 -0.010402 0.051484
61 -0.005090 0.032488 0.125604
62 -0.023248 -0.038420 -0.015229
63 0.068809 0.005498 0.071869
64 0.040107 0.012969 -0.059934
65 -0.055211 0.003318 0.082585
66 -0.019904 0.002936 0.019840
67 -0.013698 -0.064469 -0.136968
68 -0.003255 0.072461 -0.129959
69 -0.044897 -0.104723 -0.101214
70 -0.009483 0.063505 -0.076130
71 0.060102 -0.098233 -0.113671
72 0.016795 0.055812 -0.051363
73 0.000018 -0.000133 -0.056802
74 -0.000362 0.012116 -0.010613
75 -0.005786 0.003638 -0.036343
76 -0.002777 0.008129 0.004981
77 0.010327 0.002483 -0.042987
78 0.006993 0.011134 0.002115
79 0.002325 0.012092 0.027549
80 -0.000075 -0.019136 0.015066
81 0.006662 0.018407 -0.002463
82 0.005067 -0.015661 0.011289
83 -0.006517 0.017326 0.007839
84 -0.003030 -0.016723 0.019463
85 -0.004281 0.030303 0.102247
86 -0.004040 0.042957 0.076162
87 -0.003114 0.031266 0.093612
88 -0.001914 0.044087 0.075743
89 0.005267 0.027733 0.107356
90 0.002982 0.041186 0.084566
91 -0.007248 -0.026918 -0.105686
92 -0.002400 -0.009649 -0.106855
93 0.001512 -0.027392 -0.104525
94 0.001264 -0.007827 -0.104395
95 0.004795 -0.027060 -0.115333
96 0.000551 -0.005758 -0.104319
97 0.000367 0.024552 0.155089
98 0.000756 0.019209 0.161153
99 0.001036 0.023971 0.152634
100 0.001445 0.019908 0.160206
101 -0.000935 0.022941 0.152882
102 -0.000663 0.019553 0.160298
103 0.002007 -0.015374 0.015610
104 0.002074 -0.021235 0.014451
105 -0.002583 -0.015036 0.016081
106 -0.001547 -0.019519 0.013649
107 0.000949 -0.013584 0.017729
108 0.000611 -0.018882 0.016832
109 0.001145 -0.170323 -0.168161
110 0.001029 -0.169107 -0.172613
111 -0.001321 -0.169480 -0.168177
112 -0.000808 -0.168367 -0.172554
113 -0.000837 -0.168624 -0.168301
114 -0.001098 -0.169778 -0.172171
115 -0.001625 0.067037 -0.202614
116 -0.001913 0.072398 -0.203377
117 0.000708 0.066958 -0.201658
118 0.000116 0.070388 -0.204299
119 0.000634 0.064782 -0.204845
120 -0.000041 0.071757 -0.203327
121 -0.000482 0.067733 -0.342121
122 -0.000477 0.065917 -0.338752
123 -0.000021 0.068773 -0.336971
124 0.000313 0.066815 -0.335688
125 0.000330 0.067242 -0.350011
126 0.000319 0.064497 -0.350082
127 -0.000061 -0.029907 -0.205467
128 -0.000024 -0.030639 -0.207667
129 0.000026 -0.030750 -0.210402
130 -0.000019 -0.031119 -0.209855
131 0.000050 -0.028759 -0.197161
132 -0.000019 -0.029040 -0.196070
133 -0.331733 -0.078375 -0.280258
----------------------------------------
Tot -0.024191 -0.491603 -1.862853
----------------------------------------
Max 0.468382
Res 0.102386 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.331733 constrained
Stress-tensor-Voigt (kbar): -20.71 -20.02 -10.60 -0.04 -0.30 0.01
(Free)E + p*V (eV/cell) -117924.4574
Target enthalpy (eV/cell) -117981.0716
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 1.821 -0.020 1.730 1.726 1.744 -0.094 -0.083 -0.103
0.007 0.005 0.004 0.006 0.008
2 6.755 1.844 -0.027 1.665 1.909 1.628 -0.080 -0.139 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.749 1.845 -0.027 1.642 1.906 1.646 -0.075 -0.139 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.758 1.864 -0.034 1.646 1.867 1.669 -0.078 -0.133 -0.074
0.007 0.007 0.006 0.007 0.006
5 6.752 1.845 -0.027 1.642 1.910 1.646 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.763 1.853 -0.031 1.641 1.894 1.664 -0.077 -0.137 -0.074
0.007 0.007 0.005 0.006 0.006
7 6.764 1.843 -0.028 1.641 1.922 1.654 -0.078 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.743 1.846 -0.026 1.634 1.900 1.648 -0.075 -0.136 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.747 1.811 -0.017 1.735 1.729 1.735 -0.093 -0.082 -0.098
0.006 0.004 0.003 0.006 0.007
10 6.755 1.843 -0.026 1.663 1.908 1.630 -0.079 -0.139 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.759 1.857 -0.032 1.663 1.891 1.635 -0.073 -0.136 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.764 1.818 -0.022 1.744 1.735 1.745 -0.106 -0.085 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.800 1.859 -0.041 1.752 1.759 1.746 -0.100 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
27 6.796 1.858 -0.040 1.758 1.745 1.747 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.799 1.859 -0.041 1.751 1.758 1.747 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.786 1.743 1.770 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.790 1.858 -0.039 1.751 1.738 1.753 -0.099 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.804 1.859 -0.042 1.754 1.763 1.745 -0.101 -0.110 -0.098
0.007 0.008 0.006 0.008 0.006
32 6.821 1.859 -0.045 1.774 1.737 1.775 -0.106 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.041 1.753 1.763 1.744 -0.101 -0.110 -0.098
0.007 0.008 0.006 0.008 0.006
34 6.826 1.860 -0.046 1.778 1.741 1.775 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.753 1.757 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.803 1.859 -0.042 1.747 1.765 1.748 -0.100 -0.110 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.817 1.855 -0.041 1.764 1.754 1.763 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.819 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 6.831 1.854 -0.043 1.773 1.761 1.769 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.753 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.814 1.855 -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 6.823 1.856 -0.043 1.766 1.760 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.814 1.855 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.766 1.763 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.769 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 1.764 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
0.007 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 6.817 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 6.816 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 -0.042 1.765 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 1.766 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 1.786 -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 11.166 0.371 0.222 1.969 1.980 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.232 0.208
14 11.126 0.303 0.260 1.953 1.974 1.961 1.973 1.950 0.011
0.009 0.011 0.009 0.011 0.231 0.237 0.233
15 11.151 0.352 0.224 1.969 1.979 1.969 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.230 0.232 0.216
16 11.133 0.306 0.260 1.953 1.974 1.963 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.231 0.236 0.235
17 11.152 0.309 0.285 1.979 1.970 1.969 1.982 1.967 0.006
0.008 0.008 0.006 0.004 0.224 0.232 0.203
18 11.149 0.345 0.231 1.956 1.982 1.968 1.979 1.969 0.008
0.006 0.009 0.008 0.009 0.204 0.232 0.243
19 11.134 0.312 0.253 1.950 1.975 1.964 1.974 1.959 0.010
0.008 0.011 0.009 0.010 0.233 0.235 0.230
20 11.152 0.308 0.287 1.969 1.979 1.970 1.973 1.975 0.005
0.007 0.008 0.007 0.006 0.210 0.232 0.217
21 11.136 0.313 0.253 1.951 1.975 1.964 1.974 1.958 0.010
0.009 0.011 0.009 0.010 0.234 0.236 0.230
22 11.150 0.284 0.309 1.972 1.976 1.967 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.230 0.224
23 11.125 0.313 0.252 1.953 1.974 1.961 1.975 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
24 11.153 0.319 0.251 1.965 1.974 1.968 1.976 1.952 0.009
0.008 0.010 0.007 0.009 0.233 0.236 0.235
37 11.193 0.379 0.214 1.976 1.979 1.974 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.175 0.351 0.228 1.973 1.979 1.971 1.979 1.973 0.006
0.005 0.008 0.005 0.007 0.233 0.225 0.231
39 11.163 0.327 0.240 1.975 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
40 11.186 0.371 0.218 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.230
41 11.169 0.331 0.238 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.233
42 11.183 0.365 0.221 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
43 11.186 0.370 0.219 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
44 11.179 0.345 0.233 1.975 1.978 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.227 0.232
45 11.172 0.337 0.237 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.227 0.227 0.236
46 11.172 0.334 0.238 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.230
47 11.187 0.369 0.219 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.175 0.327 0.246 1.975 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 0.232
61 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
62 11.170 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 0.231 0.233
63 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 0.228 0.233
64 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.230 0.233
65 11.168 0.326 0.240 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.160 0.317 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.232
67 11.169 0.335 0.234 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
68 11.176 0.343 0.231 1.975 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 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 11.173 0.341 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 0.231
71 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.230 0.229
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 0.231
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 0.233 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 0.005
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 1.975 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 0.372 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 0.200 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 0.201 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 2.057 0.522 0.034 0.212 0.232 0.217 0.110 0.071 0.109
0.135 0.099 0.076 0.102 0.138
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 10. Mean atomic displacement = 0.0147
* Maximum dynamic memory allocated = 1338 MB
siesta: ==============================
Begin CG move = 31
==============================
outcoor: Atomic coordinates (fractional):
0.45654460 0.43031425 0.38306846 1 1 O
0.48380434 0.91581650 0.37508373 1 2 O
0.98572480 0.17125192 0.37537199 1 3 O
0.98005207 0.67350899 0.37857489 1 4 O
0.64829646 0.17136696 0.37522017 1 5 O
0.65416417 0.67295796 0.37738923 1 6 O
0.81568803 0.42229424 0.37662507 1 7 O
0.81713871 0.92291079 0.37443449 1 8 O
0.16326332 0.43272225 0.38040897 1 9 O
0.15113857 0.91636727 0.37519991 1 10 O
0.31722608 0.16139234 0.37763094 1 11 O
0.31072345 0.65098746 0.38162038 1 12 O
0.65028023 0.33831720 0.36790984 2 13 Zn
0.65212444 0.83772013 0.36565022 2 14 Zn
0.98390883 0.33873704 0.36795437 2 15 Zn
0.98267084 0.83743668 0.36621738 2 16 Zn
0.31671643 0.31672611 0.36232866 2 17 Zn
0.31745317 0.83130132 0.36792501 2 18 Zn
0.48489157 0.08265499 0.36569556 2 19 Zn
0.49820656 0.59684933 0.36268584 2 20 Zn
0.14946065 0.08325903 0.36572554 2 21 Zn
0.12953598 0.60513135 0.35979861 2 22 Zn
0.81755651 0.08954017 0.36571237 2 23 Zn
0.81829947 0.58833791 0.36623347 2 24 Zn
0.64796289 0.33193171 0.32445585 1 25 O
0.65059121 0.82831130 0.32234959 1 26 O
0.98662311 0.33204596 0.32445328 1 27 O
0.98467653 0.82813777 0.32287293 1 28 O
0.31727020 0.33034834 0.32181046 1 29 O
0.31767451 0.82506587 0.32449042 1 30 O
0.48331702 0.08109136 0.32213465 1 31 O
0.48320676 0.57982510 0.32211361 1 32 O
0.15203776 0.08085376 0.32219621 1 33 O
0.15036875 0.58226860 0.32037687 1 34 O
0.81757634 0.08132761 0.32213153 1 35 O
0.81630667 0.57984103 0.32270274 1 36 O
0.81764555 0.41146117 0.30994045 2 37 Zn
0.81797472 0.91298369 0.30953517 2 38 Zn
0.14910086 0.41223718 0.30871375 2 39 Zn
0.15217247 0.91205444 0.30977108 2 40 Zn
0.48559096 0.41205781 0.30869451 2 41 Zn
0.48278846 0.91230016 0.30972763 2 42 Zn
0.65070445 0.16430082 0.30917727 2 43 Zn
0.65177937 0.66303579 0.30788699 2 44 Zn
0.31760578 0.16168170 0.30762104 2 45 Zn
0.31783677 0.66423887 0.30746214 2 46 Zn
0.98471473 0.16457027 0.30930120 2 47 Zn
0.97683341 0.66410319 0.30756272 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
0.30557831 0.50500231 0.39357335 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 -7.6612 D
Electric field for dipole correction = 0.000000 -0.000000 0.002118 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0810 -117980.8921 -117980.9709 0.0546 -5.0458
Dipole moment in unit cell = 0.0000 -0.0000 2.6671 D
Electric field for dipole correction = -0.000000 0.000000 -0.000737 Ry/Bohr/e
siesta: 2 -117991.6726 -117980.3741 -117980.4473 0.8225 -4.0335
Dipole moment in unit cell = -0.0000 0.0000 -7.2356 D
Electric field for dipole correction = 0.000000 -0.000000 0.002000 Ry/Bohr/e
siesta: 3 -117981.0385 -117980.9014 -117980.9728 0.0312 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.1586 D
Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e
siesta: 4 -117981.0356 -117980.9040 -117980.9832 0.0305 -5.0818
Dipole moment in unit cell = -0.0000 0.0000 -7.2119 D
Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e
siesta: 5 -117981.0353 -117980.9050 -117980.9864 0.0299 -5.0758
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: 6 -117981.0296 -117980.9199 -117980.9997 0.0240 -5.0505
Dipole moment in unit cell = -0.0000 0.0000 -7.1995 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 7 -117981.0288 -117980.9356 -117981.0156 0.0193 -5.0364
Dipole moment in unit cell = -0.0000 0.0000 -7.1779 D
Electric field for dipole correction = 0.000000 -0.000000 0.001984 Ry/Bohr/e
siesta: 8 -117981.0297 -117980.9509 -117981.0296 0.0148 -5.0225
Dipole moment in unit cell = -0.0000 0.0000 -6.9975 D
Electric field for dipole correction = 0.000000 -0.000000 0.001934 Ry/Bohr/e
siesta: 9 -117981.0306 -117980.9831 -117981.0612 0.0088 -5.0283
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: 10 -117981.0313 -117980.9867 -117981.0648 0.0061 -5.0243
Dipole moment in unit cell = -0.0000 0.0000 -6.9832 D
Electric field for dipole correction = 0.000000 -0.000000 0.001930 Ry/Bohr/e
siesta: 11 -117981.0303 -117980.9977 -117981.0753 0.0045 -5.0308
Dipole moment in unit cell = -0.0000 0.0000 -6.9510 D
Electric field for dipole correction = 0.000000 -0.000000 0.001921 Ry/Bohr/e
siesta: 12 -117981.0298 -117981.0058 -117981.0838 0.0056 -5.0369
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: 13 -117981.0292 -117981.0177 -117981.0965 0.0032 -5.0368
Dipole moment in unit cell = -0.0000 0.0000 -7.0066 D
Electric field for dipole correction = 0.000000 -0.000000 0.001937 Ry/Bohr/e
siesta: 14 -117981.0290 -117981.0180 -117981.0968 0.0029 -5.0363
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: 15 -117981.0288 -117981.0215 -117981.1002 0.0020 -5.0354
Dipole moment in unit cell = -0.0000 0.0000 -7.0507 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 16 -117981.0287 -117981.0224 -117981.1007 0.0016 -5.0354
Dipole moment in unit cell = -0.0000 0.0000 -7.0481 D
Electric field for dipole correction = 0.000000 -0.000000 0.001948 Ry/Bohr/e
siesta: 17 -117981.0286 -117981.0231 -117981.1014 0.0015 -5.0368
Dipole moment in unit cell = -0.0000 0.0000 -7.0584 D
Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e
siesta: 18 -117981.0285 -117981.0230 -117981.1014 0.0008 -5.0374
Dipole moment in unit cell = -0.0000 0.0000 -7.0524 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 19 -117981.0284 -117981.0238 -117981.1022 0.0006 -5.0382
Dipole moment in unit cell = -0.0000 0.0000 -7.0520 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 20 -117981.0283 -117981.0242 -117981.1027 0.0006 -5.0379
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: 21 -117981.0283 -117981.0239 -117981.1025 0.0005 -5.0377
Dipole moment in unit cell = -0.0000 0.0000 -7.0535 D
Electric field for dipole correction = 0.000000 -0.000000 0.001950 Ry/Bohr/e
siesta: 22 -117981.0284 -117981.0241 -117981.1026 0.0005 -5.0379
Dipole moment in unit cell = -0.0000 0.0000 -7.0518 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 23 -117981.0282 -117981.0257 -117981.1043 0.0004 -5.0382
Dipole moment in unit cell = -0.0000 0.0000 -7.0520 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0260
siesta: Atomic forces (eV/Ang):
1 0.002265 0.085781 -0.130856
2 -0.044289 -0.093393 0.119507
3 0.093000 -0.033836 0.081291
4 -0.030089 -0.032525 0.054251
5 -0.075874 -0.110992 0.079323
6 -0.065932 -0.016255 0.127339
7 0.089813 0.050609 0.076341
8 -0.011892 -0.000200 0.020171
9 -0.378083 -0.318746 -0.171865
10 0.062856 -0.072577 0.113530
11 -0.005510 0.073093 0.038450
12 0.095043 0.397699 -0.048867
13 -0.045530 0.023080 -0.005271
14 0.091002 -0.096116 0.036821
15 -0.025425 0.015371 -0.003379
16 -0.058662 0.062144 -0.016891
17 0.098477 -0.111160 -0.005539
18 -0.017074 -0.139149 -0.035677
19 -0.093446 -0.108882 0.079407
20 0.068646 -0.015172 -0.033484
21 0.157211 -0.098595 0.060733
22 -0.047190 0.007486 0.028597
23 -0.032089 -0.033131 -0.011136
24 -0.129895 -0.001055 0.069303
25 0.003349 0.002208 -0.009016
26 -0.011996 -0.003782 0.011439
27 0.001112 0.024301 -0.010164
28 0.023111 -0.026181 -0.024719
29 -0.003589 0.012186 0.003497
30 -0.014427 -0.040612 -0.023036
31 0.002836 -0.020888 0.016359
32 -0.077564 0.043097 -0.053910
33 -0.014723 -0.003640 0.005084
34 -0.075925 -0.091955 -0.124226
35 0.010147 0.022865 0.028388
36 -0.015165 0.013547 0.020722
37 -0.033164 0.041658 -0.021806
38 -0.012597 0.006119 -0.025684
39 0.029783 -0.059166 0.029590
40 -0.041299 0.020870 -0.013766
41 -0.004745 0.016878 0.046321
42 0.048435 0.012664 -0.018711
43 -0.011947 0.014297 -0.033239
44 0.019651 -0.002853 -0.012406
45 -0.002186 0.002959 0.016588
46 0.166941 0.061433 -0.096309
47 0.007863 -0.000874 -0.069322
48 -0.088678 0.025345 -0.044494
49 -0.004028 -0.016828 0.477973
50 0.009761 -0.063370 0.210971
51 0.019212 0.016799 0.050837
52 0.067151 -0.067897 0.361276
53 -0.015072 0.036453 0.076610
54 -0.075370 -0.067824 0.332808
55 -0.031106 0.082692 0.518816
56 -0.025646 -0.048175 0.243101
57 0.024670 0.074333 0.459431
58 -0.020503 -0.022367 0.015878
59 0.000989 0.065241 0.108346
60 0.030332 -0.010975 0.097748
61 -0.008724 0.033880 0.124062
62 -0.021796 -0.042519 -0.020627
63 0.078942 0.003691 0.067761
64 0.031840 0.014130 -0.055025
65 -0.061786 0.000881 0.075012
66 -0.017308 0.000286 0.003840
67 -0.015984 -0.056812 -0.131810
68 -0.000891 0.068816 -0.131308
69 -0.043824 -0.102853 -0.101818
70 -0.010377 0.065585 -0.073164
71 0.061213 -0.101799 -0.112713
72 0.016243 0.061286 -0.054810
73 0.000743 -0.000525 -0.056889
74 -0.000753 0.012789 -0.008929
75 -0.007035 0.003864 -0.035192
76 -0.002349 0.008541 0.006674
77 0.010872 0.002867 -0.040537
78 0.006241 0.011056 0.001142
79 0.002276 0.011050 0.030570
80 0.000006 -0.018660 0.015248
81 0.007056 0.018177 -0.002118
82 0.005174 -0.015923 0.013308
83 -0.006792 0.017953 0.007662
84 -0.003014 -0.017410 0.020906
85 -0.005063 0.030751 0.101874
86 -0.003272 0.042408 0.075541
87 -0.002700 0.030916 0.091665
88 -0.002746 0.044168 0.076059
89 0.005660 0.028009 0.107969
90 0.003078 0.041210 0.083270
91 -0.008066 -0.026060 -0.105810
92 -0.001932 -0.010210 -0.107381
93 0.001486 -0.027823 -0.104600
94 0.001136 -0.007332 -0.104706
95 0.005616 -0.027161 -0.115849
96 0.000184 -0.005903 -0.104572
97 0.000303 0.024573 0.155363
98 0.000869 0.019154 0.160935
99 0.001196 0.023858 0.152569
100 0.001244 0.020020 0.160131
101 -0.001014 0.022842 0.152791
102 -0.000689 0.019501 0.160411
103 0.002009 -0.015307 0.015597
104 0.002064 -0.021328 0.014582
105 -0.002692 -0.015051 0.016334
106 -0.001505 -0.019486 0.013704
107 0.001077 -0.013716 0.017703
108 0.000561 -0.018797 0.017042
109 0.001259 -0.170283 -0.168138
110 0.000914 -0.168982 -0.172597
111 -0.001422 -0.169395 -0.168252
112 -0.000777 -0.168329 -0.172311
113 -0.000850 -0.168523 -0.168189
114 -0.001017 -0.169769 -0.172114
115 -0.001623 0.067039 -0.202511
116 -0.001917 0.072270 -0.203395
117 0.000782 0.066888 -0.201547
118 0.000104 0.070357 -0.204332
119 0.000555 0.064822 -0.204941
120 -0.000015 0.071606 -0.203247
121 -0.000495 0.067727 -0.342178
122 -0.000442 0.065925 -0.338847
123 -0.000022 0.068749 -0.337061
124 0.000293 0.066823 -0.335770
125 0.000366 0.067186 -0.350088
126 0.000313 0.064543 -0.350171
127 -0.000066 -0.029888 -0.205356
128 -0.000017 -0.030612 -0.207570
129 0.000028 -0.030735 -0.210296
130 -0.000027 -0.031096 -0.209756
131 0.000049 -0.028747 -0.197055
132 -0.000022 -0.029012 -0.195969
133 0.474074 -0.206165 0.055641
----------------------------------------
Tot 0.069748 -0.987977 -1.921110
----------------------------------------
Max 0.518816
Res 0.104534 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.474074 constrained
Stress-tensor-Voigt (kbar): -20.40 -19.93 -10.60 -0.33 -0.29 -0.14
(Free)E + p*V (eV/cell) -117924.9375
Target enthalpy (eV/cell) -117981.1046
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 1.819 -0.019 1.727 1.730 1.732 -0.092 -0.083 -0.100
0.007 0.004 0.004 0.006 0.007
2 6.753 1.844 -0.027 1.664 1.907 1.627 -0.079 -0.139 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.747 1.846 -0.027 1.642 1.904 1.644 -0.075 -0.139 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.755 1.865 -0.034 1.643 1.863 1.670 -0.078 -0.132 -0.075
0.006 0.007 0.006 0.007 0.006
5 6.747 1.846 -0.027 1.641 1.905 1.644 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.757 1.855 -0.031 1.639 1.886 1.663 -0.077 -0.135 -0.074
0.007 0.007 0.005 0.006 0.006
7 6.760 1.844 -0.028 1.637 1.919 1.655 -0.077 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.025 1.632 1.896 1.649 -0.075 -0.136 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.766 1.815 -0.021 1.743 1.733 1.751 -0.097 -0.083 -0.104
0.006 0.004 0.003 0.006 0.008
10 6.752 1.844 -0.026 1.663 1.905 1.629 -0.079 -0.139 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.749 1.860 -0.031 1.662 1.883 1.631 -0.072 -0.135 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.777 1.820 -0.025 1.761 1.739 1.744 -0.112 -0.086 -0.095
0.009 0.008 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.041 1.753 1.758 1.747 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.798 1.858 -0.040 1.759 1.746 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.752 1.757 1.748 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.829 1.859 -0.046 1.785 1.744 1.769 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.792 1.858 -0.039 1.754 1.738 1.755 -0.100 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.803 1.859 -0.042 1.755 1.761 1.746 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
32 6.820 1.858 -0.045 1.774 1.738 1.774 -0.106 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.042 1.754 1.760 1.746 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
34 6.832 1.860 -0.047 1.782 1.743 1.777 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.803 1.860 -0.042 1.754 1.756 1.750 -0.100 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.803 1.859 -0.042 1.748 1.763 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.816 1.855 -0.041 1.763 1.754 1.763 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.819 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 6.830 1.854 -0.043 1.772 1.760 1.769 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.768 1.753 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.772 1.759 1.770 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.760 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.768 1.761 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 1.764 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
0.007 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 6.817 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 1.786 -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 11.163 0.368 0.223 1.969 1.980 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.231 0.209
14 11.129 0.304 0.260 1.954 1.974 1.961 1.973 1.950 0.010
0.009 0.011 0.009 0.011 0.232 0.237 0.234
15 11.154 0.356 0.222 1.970 1.979 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.230 0.231 0.215
16 11.134 0.304 0.262 1.953 1.974 1.963 1.973 1.951 0.010
0.009 0.011 0.009 0.011 0.232 0.237 0.236
17 11.152 0.307 0.287 1.979 1.970 1.969 1.981 1.967 0.006
0.008 0.008 0.006 0.004 0.224 0.232 0.203
18 11.151 0.343 0.232 1.956 1.982 1.968 1.978 1.970 0.008
0.006 0.009 0.008 0.009 0.204 0.232 0.245
19 11.138 0.317 0.250 1.950 1.974 1.964 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.230
20 11.152 0.305 0.288 1.970 1.979 1.970 1.973 1.975 0.005
0.006 0.008 0.007 0.006 0.211 0.232 0.218
21 11.139 0.318 0.251 1.951 1.974 1.964 1.974 1.959 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.230
22 11.149 0.282 0.310 1.973 1.976 1.967 1.970 1.977 0.004
0.007 0.008 0.007 0.006 0.209 0.228 0.224
23 11.127 0.315 0.251 1.953 1.974 1.961 1.975 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
24 11.154 0.318 0.253 1.965 1.973 1.968 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.234 0.237 0.236
37 11.193 0.379 0.214 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.175 0.352 0.227 1.973 1.979 1.971 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.233 0.225 0.231
39 11.166 0.331 0.237 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.233
40 11.188 0.373 0.216 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.230
41 11.171 0.336 0.236 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
42 11.185 0.368 0.220 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
43 11.189 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 0.235
44 11.180 0.347 0.232 1.976 1.978 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.232
45 11.173 0.339 0.236 1.974 1.979 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.227 0.227 0.236
46 11.170 0.331 0.239 1.976 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.228 0.230
47 11.188 0.373 0.217 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.177 0.329 0.244 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 11.170 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 0.231 0.232
63 11.168 0.326 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
64 11.166 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.232
65 11.168 0.327 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 0.233
66 11.161 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.232
67 11.168 0.335 0.234 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
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 0.230 0.231
69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 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 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.200 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 0.201 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 2.036 0.502 0.036 0.208 0.230 0.215 0.109 0.073 0.109
0.136 0.100 0.076 0.104 0.139
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1340 MB
siesta: ==============================
Begin CG move = 32
==============================
outcoor: Atomic coordinates (fractional):
0.45636084 0.43037558 0.38309211 1 1 O
0.48382323 0.91590248 0.37506170 1 2 O
0.98570882 0.17125614 0.37535452 1 3 O
0.98017716 0.67344342 0.37855399 1 4 O
0.64832225 0.17134877 0.37519661 1 5 O
0.65417159 0.67298395 0.37734628 1 6 O
0.81571836 0.42227563 0.37658795 1 7 O
0.81711407 0.92291531 0.37441977 1 8 O
0.16304142 0.43264333 0.38042815 1 9 O
0.15112788 0.91644429 0.37517738 1 10 O
0.31722213 0.16131660 0.37758519 1 11 O
0.31067000 0.65117772 0.38163865 1 12 O
0.65027117 0.33830768 0.36789268 2 13 Zn
0.65211149 0.83771354 0.36565326 2 14 Zn
0.98391124 0.33873389 0.36795541 2 15 Zn
0.98267813 0.83745113 0.36622190 2 16 Zn
0.31664773 0.31669004 0.36232367 2 17 Zn
0.31745462 0.83139649 0.36794219 2 18 Zn
0.48490359 0.08276092 0.36569510 2 19 Zn
0.49822775 0.59668134 0.36269773 2 20 Zn
0.14945814 0.08333424 0.36572829 2 21 Zn
0.12960010 0.60516433 0.35979966 2 22 Zn
0.81754941 0.08951574 0.36570748 2 23 Zn
0.81829282 0.58833248 0.36622678 2 24 Zn
0.64793423 0.33190658 0.32444314 1 25 O
0.65058081 0.82831499 0.32233553 1 26 O
0.98665036 0.33202154 0.32443885 1 27 O
0.98469905 0.82812064 0.32287078 1 28 O
0.31727692 0.33037705 0.32181495 1 29 O
0.31766814 0.82504952 0.32448149 1 30 O
0.48332912 0.08108401 0.32211636 1 31 O
0.48323983 0.57976951 0.32211544 1 32 O
0.15204111 0.08085235 0.32217697 1 33 O
0.15036889 0.58219384 0.32035736 1 34 O
0.81756792 0.08133697 0.32211103 1 35 O
0.81633673 0.57986268 0.32268387 1 36 O
0.81764442 0.41146971 0.30993352 2 37 Zn
0.81798151 0.91297222 0.30953058 2 38 Zn
0.14912667 0.41218742 0.30869772 2 39 Zn
0.15215596 0.91205380 0.30976535 2 40 Zn
0.48558191 0.41204319 0.30869395 2 41 Zn
0.48280722 0.91230763 0.30971965 2 42 Zn
0.65069358 0.16428680 0.30916199 2 43 Zn
0.65180649 0.66303216 0.30789100 2 44 Zn
0.31761388 0.16169381 0.30762794 2 45 Zn
0.31800854 0.66425993 0.30745288 2 46 Zn
0.98471957 0.16453887 0.30929041 2 47 Zn
0.97685225 0.66413244 0.30755530 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
0.30561551 0.50505537 0.39361609 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 -6.9771 D
Electric field for dipole correction = 0.000000 -0.000000 0.001928 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0290 -117981.0376 -117981.1162 0.0206 -5.0347
Dipole moment in unit cell = -0.0000 0.0000 -8.3582 D
Electric field for dipole correction = 0.000000 -0.000000 0.002310 Ry/Bohr/e
siesta: 2 -117981.1790 -117981.0030 -117981.0825 0.1180 -4.8728
Dipole moment in unit cell = -0.0000 0.0000 -7.0590 D
Electric field for dipole correction = 0.000000 -0.000000 0.001951 Ry/Bohr/e
siesta: 3 -117981.0296 -117981.0361 -117981.1070 0.0191 -5.0281
Dipole moment in unit cell = -0.0000 0.0000 -7.0462 D
Electric field for dipole correction = 0.000000 -0.000000 0.001948 Ry/Bohr/e
siesta: 4 -117981.0294 -117981.0362 -117981.1140 0.0192 -5.0294
Dipole moment in unit cell = -0.0000 0.0000 -7.0227 D
Electric field for dipole correction = 0.000000 -0.000000 0.001941 Ry/Bohr/e
siesta: 5 -117981.0291 -117981.0357 -117981.1137 0.0172 -5.0339
Dipole moment in unit cell = -0.0000 0.0000 -7.0141 D
Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e
siesta: 6 -117981.0291 -117981.0356 -117981.1140 0.0165 -5.0352
Dipole moment in unit cell = -0.0000 0.0000 -7.0142 D
Electric field for dipole correction = 0.000000 -0.000000 0.001939 Ry/Bohr/e
siesta: 7 -117981.0290 -117981.0330 -117981.1116 0.0100 -5.0389
Dipole moment in unit cell = -0.0000 0.0000 -7.0219 D
Electric field for dipole correction = 0.000000 -0.000000 0.001941 Ry/Bohr/e
siesta: 8 -117981.0287 -117981.0309 -117981.1096 0.0048 -5.0386
Dipole moment in unit cell = -0.0000 0.0000 -7.0324 D
Electric field for dipole correction = 0.000000 -0.000000 0.001944 Ry/Bohr/e
siesta: 9 -117981.0288 -117981.0303 -117981.1092 0.0037 -5.0378
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: 10 -117981.0288 -117981.0293 -117981.1080 0.0015 -5.0362
Dipole moment in unit cell = -0.0000 0.0000 -7.0429 D
Electric field for dipole correction = 0.000000 -0.000000 0.001947 Ry/Bohr/e
siesta: 11 -117981.0288 -117981.0293 -117981.1079 0.0015 -5.0362
Dipole moment in unit cell = -0.0000 0.0000 -7.0405 D
Electric field for dipole correction = 0.000000 -0.000000 0.001946 Ry/Bohr/e
siesta: 12 -117981.0288 -117981.0289 -117981.1075 0.0005 -5.0355
Dipole moment in unit cell = -0.0000 0.0000 -7.0359 D
Electric field for dipole correction = 0.000000 -0.000000 0.001945 Ry/Bohr/e
siesta: 13 -117981.0289 -117981.0289 -117981.1074 0.0003 -5.0356
Dipole moment in unit cell = -0.0000 0.0000 -7.0353 D
Electric field for dipole correction = 0.000000 -0.000000 0.001945 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0289
siesta: Atomic forces (eV/Ang):
1 0.031154 0.070773 -0.133446
2 -0.043170 -0.092924 0.118828
3 0.088909 -0.035820 0.084159
4 -0.052653 -0.017128 0.065785
5 -0.073776 -0.100338 0.082805
6 -0.068068 -0.026087 0.129927
7 0.075971 0.052456 0.080071
8 -0.007554 -0.003031 0.023604
9 -0.315469 -0.285622 -0.151601
10 0.058804 -0.073391 0.114118
11 -0.004137 0.086349 0.050811
12 0.101696 0.351031 -0.040687
13 -0.038341 0.020393 -0.003887
14 0.088819 -0.088116 0.028291
15 -0.021701 0.015398 -0.010508
16 -0.059339 0.055009 -0.016881
17 0.094889 -0.096277 -0.000469
18 -0.014810 -0.137862 -0.047076
19 -0.089689 -0.108311 0.068836
20 0.062916 0.008292 -0.035766
21 0.148461 -0.095186 0.049633
22 -0.040702 -0.010708 0.004158
23 -0.030189 -0.028794 -0.015821
24 -0.119306 0.003312 0.064299
25 0.005236 0.004443 -0.005533
26 -0.010106 -0.004075 0.014444
27 -0.002346 0.023260 -0.007891
28 0.019608 -0.021922 -0.022960
29 -0.001792 0.008979 0.002620
30 -0.013035 -0.038161 -0.018524
31 0.002584 -0.018972 0.020614
32 -0.075815 0.045917 -0.048370
33 -0.015032 -0.003672 0.010001
34 -0.065340 -0.079962 -0.115294
35 0.010437 0.020488 0.033851
36 -0.017214 0.009669 0.024544
37 -0.030214 0.039138 -0.019480
38 -0.012054 0.006396 -0.022246
39 0.024135 -0.050914 0.032552
40 -0.036615 0.019946 -0.010283
41 -0.003885 0.017656 0.041554
42 0.043728 0.010671 -0.014411
43 -0.010477 0.013132 -0.028144
44 0.011090 -0.000223 -0.013343
45 -0.003670 0.002911 0.012552
46 0.125708 0.050089 -0.081935
47 0.006976 0.002347 -0.064290
48 -0.081999 0.017738 -0.041199
49 -0.004614 -0.017114 0.475035
50 0.010094 -0.063490 0.208463
51 0.020085 0.015938 0.043083
52 0.066703 -0.068266 0.358111
53 -0.015447 0.036473 0.075609
54 -0.075234 -0.068093 0.328755
55 -0.031057 0.083034 0.514352
56 -0.026331 -0.048280 0.242699
57 0.024574 0.074157 0.455041
58 -0.020605 -0.021427 0.010877
59 0.001063 0.065980 0.108683
60 0.031191 -0.010981 0.093796
61 -0.008386 0.033821 0.123773
62 -0.021851 -0.042185 -0.020445
63 0.077971 0.003896 0.067785
64 0.032630 0.013972 -0.055666
65 -0.061156 0.001126 0.075331
66 -0.017601 0.000431 0.004870
67 -0.015818 -0.057543 -0.132425
68 -0.001111 0.069196 -0.131551
69 -0.043907 -0.102991 -0.102044
70 -0.010291 0.065406 -0.073744
71 0.061113 -0.101439 -0.113137
72 0.016315 0.060839 -0.054866
73 0.000686 -0.000483 -0.056394
74 -0.000783 0.012804 -0.008656
75 -0.006884 0.003898 -0.034833
76 -0.002371 0.008583 0.006997
77 0.010803 0.002859 -0.040309
78 0.006357 0.011136 0.001553
79 0.002275 0.011083 0.030736
80 0.000038 -0.018750 0.015699
81 0.007046 0.018107 -0.001744
82 0.005141 -0.015950 0.013634
83 -0.006799 0.017841 0.008138
84 -0.003046 -0.017419 0.021285
85 -0.004991 0.030716 0.101585
86 -0.003312 0.042448 0.075292
87 -0.002738 0.030949 0.091513
88 -0.002695 0.044164 0.075738
89 0.005624 0.027965 0.107576
90 0.003060 0.041188 0.083047
91 -0.008003 -0.026107 -0.106099
92 -0.001962 -0.010146 -0.107691
93 0.001504 -0.027793 -0.104920
94 0.001156 -0.007363 -0.105056
95 0.005533 -0.027136 -0.116138
96 0.000199 -0.005872 -0.104917
97 0.000306 0.024595 0.155583
98 0.000872 0.019174 0.161219
99 0.001189 0.023881 0.152834
100 0.001262 0.020035 0.160393
101 -0.001005 0.022883 0.153068
102 -0.000694 0.019544 0.160691
103 0.002000 -0.015330 0.015818
104 0.002062 -0.021355 0.014795
105 -0.002691 -0.015083 0.016533
106 -0.001492 -0.019525 0.013921
107 0.001062 -0.013716 0.017917
108 0.000541 -0.018827 0.017254
109 0.001249 -0.170251 -0.168175
110 0.000923 -0.168946 -0.172636
111 -0.001412 -0.169366 -0.168274
112 -0.000778 -0.168292 -0.172374
113 -0.000848 -0.168486 -0.168238
114 -0.001025 -0.169723 -0.172164
115 -0.001621 0.066996 -0.202513
116 -0.001917 0.072274 -0.203391
117 0.000780 0.066853 -0.201557
118 0.000108 0.070355 -0.204335
119 0.000560 0.064776 -0.204921
120 -0.000018 0.071610 -0.203253
121 -0.000483 0.067700 -0.342125
122 -0.000458 0.065902 -0.338785
123 -0.000018 0.068738 -0.337004
124 0.000290 0.066801 -0.335703
125 0.000361 0.067189 -0.350025
126 0.000317 0.064512 -0.350112
127 -0.000067 -0.029890 -0.205392
128 -0.000017 -0.030622 -0.207601
129 0.000028 -0.030737 -0.210331
130 -0.000027 -0.031105 -0.209787
131 0.000050 -0.028750 -0.197092
132 -0.000021 -0.029021 -0.196001
133 0.399681 -0.197119 0.020504
----------------------------------------
Tot 0.035838 -0.944851 -1.924828
----------------------------------------
Max 0.514352
Res 0.101608 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.399681 constrained
Stress-tensor-Voigt (kbar): -20.43 -19.94 -10.60 -0.30 -0.30 -0.13
(Free)E + p*V (eV/cell) -117924.8957
Target enthalpy (eV/cell) -117981.1074
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 1.819 -0.019 1.728 1.729 1.733 -0.092 -0.083 -0.100
0.007 0.004 0.004 0.006 0.007
2 6.753 1.844 -0.027 1.664 1.907 1.627 -0.079 -0.139 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.747 1.846 -0.027 1.642 1.904 1.644 -0.075 -0.139 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.755 1.865 -0.034 1.643 1.863 1.670 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.747 1.846 -0.027 1.641 1.905 1.644 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.757 1.855 -0.031 1.639 1.887 1.663 -0.077 -0.136 -0.074
0.007 0.007 0.005 0.006 0.006
7 6.761 1.844 -0.028 1.637 1.919 1.655 -0.077 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.025 1.632 1.896 1.648 -0.075 -0.136 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.764 1.815 -0.021 1.742 1.733 1.750 -0.096 -0.083 -0.104
0.006 0.004 0.003 0.006 0.008
10 6.752 1.844 -0.026 1.663 1.905 1.629 -0.079 -0.139 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.750 1.860 -0.031 1.662 1.884 1.631 -0.072 -0.135 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.775 1.820 -0.025 1.759 1.739 1.745 -0.111 -0.086 -0.095
0.009 0.008 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.041 1.753 1.758 1.747 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.798 1.858 -0.040 1.759 1.746 1.748 -0.102 -0.106 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.752 1.757 1.748 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.829 1.859 -0.046 1.785 1.744 1.769 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.792 1.858 -0.039 1.754 1.738 1.755 -0.100 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.803 1.859 -0.042 1.755 1.761 1.746 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
32 6.820 1.858 -0.045 1.774 1.738 1.775 -0.106 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.042 1.754 1.761 1.746 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
34 6.831 1.860 -0.047 1.782 1.743 1.777 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.803 1.860 -0.042 1.754 1.756 1.750 -0.100 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.803 1.859 -0.042 1.748 1.763 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.816 1.855 -0.041 1.763 1.754 1.763 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.819 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 6.830 1.854 -0.043 1.772 1.760 1.769 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.768 1.753 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.772 1.759 1.770 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -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 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.760 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.768 1.761 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 1.764 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
0.007 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 6.817 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 6.816 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 -0.042 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 1.766 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 1.786 -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 11.163 0.368 0.223 1.969 1.980 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.231 0.209
14 11.129 0.304 0.260 1.954 1.974 1.961 1.973 1.950 0.010
0.009 0.011 0.009 0.011 0.232 0.237 0.234
15 11.154 0.356 0.222 1.970 1.979 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.230 0.231 0.215
16 11.134 0.304 0.262 1.953 1.974 1.963 1.973 1.951 0.010
0.009 0.011 0.009 0.011 0.231 0.237 0.236
17 11.152 0.307 0.286 1.979 1.970 1.969 1.981 1.967 0.006
0.008 0.008 0.006 0.004 0.224 0.232 0.203
18 11.151 0.344 0.232 1.956 1.982 1.968 1.978 1.970 0.008
0.006 0.009 0.008 0.009 0.204 0.232 0.244
19 11.138 0.317 0.250 1.950 1.974 1.964 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.230
20 11.152 0.306 0.288 1.969 1.979 1.970 1.973 1.975 0.005
0.006 0.008 0.007 0.006 0.211 0.232 0.218
21 11.139 0.317 0.251 1.951 1.974 1.964 1.974 1.959 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.230
22 11.149 0.283 0.310 1.973 1.976 1.967 1.970 1.976 0.004
0.007 0.008 0.007 0.006 0.209 0.228 0.224
23 11.127 0.315 0.251 1.953 1.974 1.961 1.975 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
24 11.154 0.318 0.253 1.965 1.973 1.968 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.234 0.237 0.236
37 11.193 0.379 0.214 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.175 0.352 0.227 1.973 1.979 1.971 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.233 0.225 0.231
39 11.166 0.331 0.238 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.233
40 11.188 0.373 0.217 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.224 0.230
41 11.171 0.335 0.236 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.229 0.233
42 11.185 0.367 0.220 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
43 11.189 0.374 0.217 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
44 11.180 0.347 0.232 1.976 1.978 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.232
45 11.173 0.339 0.236 1.974 1.979 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.227 0.227 0.236
46 11.170 0.332 0.239 1.976 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.228 0.230
47 11.188 0.372 0.217 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.177 0.329 0.244 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 0.232
61 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
62 11.170 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 0.231 0.232
63 11.168 0.326 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
64 11.166 0.321 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.232
65 11.168 0.327 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 0.233
66 11.161 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.232
67 11.168 0.335 0.234 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
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 0.230 0.231
69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 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 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.200 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 0.201 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 2.038 0.504 0.035 0.209 0.230 0.215 0.109 0.072 0.109
0.136 0.100 0.076 0.104 0.139
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0134
* Maximum dynamic memory allocated = 1343 MB
siesta: ==============================
Begin CG move = 33
==============================
outcoor: Atomic coordinates (fractional):
0.45790753 0.43025866 0.38276527 1 1 O
0.48344158 0.91481175 0.37535997 1 2 O
0.98632350 0.17105177 0.37557972 1 3 O
0.97894915 0.67385083 0.37878416 1 4 O
0.64771857 0.17100072 0.37546578 1 5 O
0.65373696 0.67266391 0.37781339 1 6 O
0.81591487 0.42266776 0.37695543 1 7 O
0.81725614 0.92286690 0.37455632 1 8 O
0.16294245 0.43185527 0.38011436 1 9 O
0.15153532 0.91551473 0.37547409 1 10 O
0.31722856 0.16229909 0.37798425 1 11 O
0.31163584 0.65144930 0.38145638 1 12 O
0.65012526 0.33847722 0.36801654 2 13 Zn
0.65270304 0.83733769 0.36566231 2 14 Zn
0.98377238 0.33883167 0.36793585 2 15 Zn
0.98229307 0.83760851 0.36616917 2 16 Zn
0.31768966 0.31649517 0.36236044 2 17 Zn
0.31736130 0.83002026 0.36776085 2 18 Zn
0.48431414 0.08144684 0.36577593 2 19 Zn
0.49841982 0.59797671 0.36256866 2 20 Zn
0.15030382 0.08231304 0.36576361 2 21 Zn
0.12889423 0.60486622 0.35979652 2 22 Zn
0.81743433 0.08955936 0.36572623 2 23 Zn
0.81767802 0.58838902 0.36634913 2 24 Zn
0.64817756 0.33211581 0.32453185 1 25 O
0.65060225 0.82826776 0.32245678 1 26 O
0.98643366 0.33231626 0.32453785 1 27 O
0.98463999 0.82814288 0.32286101 1 28 O
0.31721675 0.33020586 0.32178436 1 29 O
0.31764315 0.82498764 0.32452737 1 30 O
0.48325306 0.08104741 0.32227626 1 31 O
0.48257036 0.58040643 0.32204737 1 32 O
0.15193237 0.08084523 0.32233202 1 33 O
0.15000392 0.58236684 0.32037349 1 34 O
0.81768896 0.08136583 0.32230230 1 35 O
0.81601625 0.57974753 0.32285249 1 36 O
0.81748455 0.41159469 0.30996341 2 37 Zn
0.81786359 0.91308884 0.30953987 2 38 Zn
0.14906825 0.41231368 0.30885410 2 39 Zn
0.15207536 0.91215479 0.30979661 2 40 Zn
0.48562787 0.41223764 0.30874491 2 41 Zn
0.48291064 0.91230327 0.30976310 2 42 Zn
0.65071642 0.16445488 0.30924451 2 43 Zn
0.65166561 0.66305825 0.30784603 2 44 Zn
0.31753291 0.16161733 0.30759047 2 45 Zn
0.31742516 0.66434420 0.30742989 2 46 Zn
0.98472225 0.16478481 0.30929875 2 47 Zn
0.97625470 0.66399940 0.30756445 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
0.30756374 0.50370800 0.39331977 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 -7.3632 D
Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0816 -117980.8564 -117980.9350 0.0450 -5.0772
Dipole moment in unit cell = -0.0000 0.0000 -2.3685 D
Electric field for dipole correction = 0.000000 -0.000000 0.000655 Ry/Bohr/e
siesta: 2 -117984.8636 -117980.8638 -117980.9396 0.1797 -4.6228
Dipole moment in unit cell = -0.0000 0.0000 -7.0834 D
Electric field for dipole correction = 0.000000 -0.000000 0.001958 Ry/Bohr/e
siesta: 3 -117981.0661 -117980.8736 -117980.9091 0.0236 -5.0884
Dipole moment in unit cell = -0.0000 0.0000 -7.2097 D
Electric field for dipole correction = 0.000000 -0.000000 0.001993 Ry/Bohr/e
siesta: 4 -117981.0664 -117980.8699 -117980.9522 0.0240 -5.0813
Dipole moment in unit cell = -0.0000 0.0000 -7.0633 D
Electric field for dipole correction = 0.000000 -0.000000 0.001952 Ry/Bohr/e
siesta: 5 -117981.0663 -117980.8895 -117980.9684 0.0215 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.1612 D
Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e
siesta: 6 -117981.0633 -117980.8989 -117980.9818 0.0228 -5.0599
Dipole moment in unit cell = -0.0000 0.0000 -7.2570 D
Electric field for dipole correction = 0.000000 -0.000000 0.002006 Ry/Bohr/e
siesta: 7 -117981.0615 -117980.9238 -117981.0043 0.0168 -5.0412
Dipole moment in unit cell = -0.0000 0.0000 -7.1837 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 8 -117981.0615 -117980.9483 -117981.0267 0.0137 -5.0438
Dipole moment in unit cell = -0.0000 0.0000 -7.1019 D
Electric field for dipole correction = 0.000000 -0.000000 0.001963 Ry/Bohr/e
siesta: 9 -117981.0617 -117980.9650 -117981.0441 0.0117 -5.0516
Dipole moment in unit cell = -0.0000 0.0000 -7.1311 D
Electric field for dipole correction = 0.000000 -0.000000 0.001971 Ry/Bohr/e
siesta: 10 -117981.0638 -117981.0253 -117981.1052 0.0043 -5.0371
Dipole moment in unit cell = -0.0000 0.0000 -7.1249 D
Electric field for dipole correction = 0.000000 -0.000000 0.001969 Ry/Bohr/e
siesta: 11 -117981.0636 -117981.0276 -117981.1045 0.0049 -5.0381
Dipole moment in unit cell = -0.0000 0.0000 -7.0413 D
Electric field for dipole correction = 0.000000 -0.000000 0.001946 Ry/Bohr/e
siesta: 12 -117981.0623 -117981.0417 -117981.1186 0.0076 -5.0538
Dipole moment in unit cell = -0.0000 0.0000 -7.0522 D
Electric field for dipole correction = 0.000000 -0.000000 0.001949 Ry/Bohr/e
siesta: 13 -117981.0622 -117981.0458 -117981.1243 0.0073 -5.0540
Dipole moment in unit cell = -0.0000 0.0000 -7.1555 D
Electric field for dipole correction = 0.000000 -0.000000 0.001978 Ry/Bohr/e
siesta: 14 -117981.0615 -117981.0530 -117981.1314 0.0030 -5.0471
Dipole moment in unit cell = -0.0000 0.0000 -7.1584 D
Electric field for dipole correction = 0.000000 -0.000000 0.001979 Ry/Bohr/e
siesta: 15 -117981.0615 -117981.0531 -117981.1305 0.0028 -5.0467
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: 16 -117981.0611 -117981.0548 -117981.1322 0.0017 -5.0491
Dipole moment in unit cell = -0.0000 0.0000 -7.1479 D
Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e
siesta: 17 -117981.0610 -117981.0550 -117981.1328 0.0016 -5.0495
Dipole moment in unit cell = -0.0000 0.0000 -7.1524 D
Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e
siesta: 18 -117981.0608 -117981.0569 -117981.1348 0.0008 -5.0499
Dipole moment in unit cell = -0.0000 0.0000 -7.1489 D
Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e
siesta: 19 -117981.0608 -117981.0574 -117981.1353 0.0007 -5.0503
Dipole moment in unit cell = -0.0000 0.0000 -7.1487 D
Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e
siesta: 20 -117981.0608 -117981.0583 -117981.1363 0.0004 -5.0506
Dipole moment in unit cell = -0.0000 0.0000 -7.1517 D
Electric field for dipole correction = 0.000000 -0.000000 0.001977 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0582
siesta: Atomic forces (eV/Ang):
1 0.106471 0.030776 -0.130721
2 0.006734 -0.113481 0.095133
3 0.069388 -0.043214 0.021227
4 0.117790 -0.101682 -0.064713
5 -0.072674 -0.060921 0.034537
6 -0.027569 0.053445 0.104959
7 0.045703 -0.042152 0.052750
8 -0.046649 0.031165 0.018026
9 -0.035398 -0.085007 -0.015523
10 0.020916 -0.068655 0.085020
11 0.022642 -0.111112 -0.012534
12 0.021618 -0.003376 0.037922
13 0.038032 -0.064752 -0.003139
14 -0.027111 -0.038148 0.098592
15 -0.044555 -0.077207 0.038140
16 0.041947 0.026487 0.005193
17 -0.034606 -0.175531 -0.132751
18 0.011091 -0.027267 0.065956
19 -0.043062 -0.135815 0.128196
20 0.093511 -0.140831 -0.108464
21 0.068524 -0.130802 0.129823
22 -0.074348 0.073105 0.170442
23 0.002920 0.010338 0.046216
24 -0.070768 -0.008771 0.120899
25 -0.020831 -0.006313 -0.002655
26 -0.006176 -0.012221 -0.009919
27 -0.015062 -0.004952 -0.035965
28 0.015149 -0.029069 -0.019779
29 0.026913 0.017961 0.027275
30 -0.016776 -0.014229 -0.067893
31 0.001967 -0.018342 -0.013586
32 -0.014682 -0.016087 -0.045248
33 -0.001737 0.000791 -0.027269
34 -0.074742 -0.075976 -0.120891
35 -0.000315 0.032840 -0.030652
36 -0.033911 0.036096 0.009476
37 0.003194 0.025453 -0.042478
38 -0.005597 0.000450 -0.025339
39 0.035138 -0.071990 -0.039995
40 -0.029182 0.004637 -0.038715
41 -0.010205 -0.001805 0.049600
42 0.032058 0.015449 -0.034533
43 -0.019480 0.005704 -0.051861
44 0.032921 -0.006076 -0.006666
45 0.010516 0.002677 0.037825
46 0.176945 0.064483 -0.095532
47 0.005883 0.002057 -0.047862
48 -0.070166 0.028842 -0.041974
49 -0.005630 -0.013858 0.492158
50 0.006700 -0.060108 0.225765
51 0.016247 0.012756 0.097817
52 0.067698 -0.063457 0.376286
53 -0.009152 0.037166 0.098658
54 -0.073017 -0.067802 0.354715
55 -0.029983 0.079413 0.547563
56 -0.021715 -0.045380 0.242558
57 0.024202 0.071214 0.477827
58 -0.028520 -0.021156 0.025009
59 0.000128 0.057107 0.110763
60 0.028284 -0.005981 0.085865
61 -0.012005 0.033979 0.117211
62 -0.018357 -0.045621 -0.029830
63 0.081118 0.002723 0.062804
64 0.026506 0.009019 -0.056684
65 -0.060785 -0.002289 0.066893
66 -0.017752 -0.008707 0.006013
67 -0.021148 -0.047587 -0.126834
68 -0.001451 0.068152 -0.134019
69 -0.035711 -0.093189 -0.101251
70 -0.007861 0.064082 -0.074228
71 0.058084 -0.099727 -0.113843
72 0.014507 0.064436 -0.061539
73 0.001217 -0.000555 -0.053767
74 -0.001590 0.013278 -0.007019
75 -0.007152 0.003867 -0.032689
76 -0.001581 0.009582 0.008464
77 0.010478 0.003254 -0.037298
78 0.005921 0.012306 0.000532
79 0.002999 0.009682 0.030763
80 0.000223 -0.018037 0.016598
81 0.005941 0.016838 -0.001374
82 0.004729 -0.015380 0.015503
83 -0.006383 0.017515 0.008805
84 -0.002729 -0.017651 0.023767
85 -0.005070 0.031711 0.099754
86 -0.002528 0.041709 0.074723
87 -0.002503 0.031853 0.089893
88 -0.003420 0.043694 0.075286
89 0.005490 0.028729 0.106742
90 0.003024 0.040651 0.081492
91 -0.007922 -0.025727 -0.105360
92 -0.001674 -0.010740 -0.108507
93 0.001659 -0.028064 -0.105380
94 0.001376 -0.007510 -0.106127
95 0.005298 -0.027455 -0.116259
96 -0.000314 -0.006035 -0.105672
97 0.000262 0.024357 0.155797
98 0.000991 0.019213 0.161096
99 0.001196 0.023649 0.153022
100 0.001099 0.020148 0.160387
101 -0.000968 0.022694 0.153259
102 -0.000688 0.019636 0.160889
103 0.001973 -0.015254 0.015881
104 0.002020 -0.021362 0.015228
105 -0.002631 -0.015029 0.016631
106 -0.001404 -0.019532 0.014230
107 0.001063 -0.013806 0.017877
108 0.000490 -0.018816 0.017572
109 0.001236 -0.170145 -0.168296
110 0.000781 -0.168973 -0.172670
111 -0.001410 -0.169249 -0.168491
112 -0.000725 -0.168338 -0.172272
113 -0.000842 -0.168335 -0.168374
114 -0.000943 -0.169786 -0.172189
115 -0.001564 0.067071 -0.202532
116 -0.001847 0.072137 -0.203498
117 0.000773 0.066888 -0.201582
118 0.000057 0.070283 -0.204498
119 0.000501 0.064865 -0.204939
120 -0.000038 0.071455 -0.203290
121 -0.000500 0.067644 -0.342331
122 -0.000391 0.065916 -0.339033
123 -0.000018 0.068662 -0.337209
124 0.000265 0.066817 -0.335931
125 0.000370 0.067103 -0.350242
126 0.000306 0.064557 -0.350356
127 -0.000067 -0.029845 -0.205073
128 -0.000008 -0.030565 -0.207294
129 0.000028 -0.030691 -0.210015
130 -0.000034 -0.031048 -0.209478
131 0.000050 -0.028708 -0.196774
132 -0.000023 -0.028963 -0.195689
133 0.030839 0.107953 -0.054615
----------------------------------------
Tot 0.228439 -1.397726 -1.881708
----------------------------------------
Max 0.547563
Res 0.098106 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.176945 constrained
Stress-tensor-Voigt (kbar): -19.97 -19.54 -10.50 -0.28 -0.35 -0.07
(Free)E + p*V (eV/cell) -117925.9830
Target enthalpy (eV/cell) -117981.1362
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 1.819 -0.020 1.730 1.731 1.734 -0.093 -0.083 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.749 1.845 -0.026 1.664 1.903 1.625 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.847 -0.026 1.642 1.897 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.750 1.866 -0.034 1.639 1.860 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.847 -0.026 1.641 1.900 1.641 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.755 1.857 -0.031 1.638 1.883 1.662 -0.077 -0.134 -0.073
0.006 0.007 0.005 0.007 0.006
7 6.757 1.846 -0.028 1.633 1.916 1.656 -0.077 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.740 1.847 -0.026 1.631 1.895 1.649 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.758 1.815 -0.020 1.740 1.734 1.740 -0.095 -0.083 -0.101
0.006 0.004 0.004 0.006 0.008
10 6.748 1.845 -0.026 1.663 1.901 1.627 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.861 -0.031 1.660 1.881 1.629 -0.071 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.769 1.819 -0.024 1.748 1.741 1.744 -0.107 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.041 1.753 1.758 1.748 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.799 1.858 -0.041 1.760 1.745 1.749 -0.102 -0.106 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.752 1.757 1.748 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.828 1.859 -0.046 1.784 1.745 1.768 -0.110 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.794 1.858 -0.040 1.755 1.737 1.757 -0.100 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.803 1.859 -0.042 1.755 1.759 1.746 -0.101 -0.109 -0.099
0.006 0.008 0.006 0.008 0.006
32 6.821 1.858 -0.045 1.775 1.738 1.774 -0.107 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.042 1.755 1.759 1.747 -0.101 -0.109 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.832 1.860 -0.047 1.782 1.743 1.778 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.754 1.753 1.751 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.803 1.859 -0.042 1.748 1.762 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.816 1.855 -0.041 1.763 1.754 1.763 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106
0.007 0.008 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 6.829 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.767 1.760 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.769 1.761 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 1.764 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
0.007 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 6.817 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 1.786 -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 11.164 0.370 0.221 1.969 1.980 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.231 0.210
14 11.132 0.305 0.260 1.955 1.974 1.962 1.972 1.951 0.010
0.009 0.011 0.009 0.011 0.232 0.237 0.234
15 11.154 0.355 0.222 1.970 1.979 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.135 0.304 0.262 1.954 1.973 1.963 1.973 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.236
17 11.151 0.303 0.290 1.979 1.969 1.969 1.981 1.967 0.006
0.008 0.008 0.006 0.004 0.224 0.232 0.203
18 11.150 0.338 0.234 1.956 1.981 1.968 1.978 1.970 0.008
0.006 0.009 0.008 0.009 0.205 0.233 0.245
19 11.142 0.322 0.248 1.950 1.974 1.965 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.230
20 11.151 0.300 0.293 1.970 1.979 1.970 1.972 1.975 0.005
0.006 0.008 0.007 0.006 0.210 0.232 0.219
21 11.142 0.321 0.249 1.951 1.974 1.964 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.231
22 11.153 0.288 0.307 1.973 1.977 1.967 1.970 1.977 0.004
0.007 0.009 0.007 0.006 0.210 0.229 0.224
23 11.129 0.317 0.250 1.954 1.974 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.231
24 11.155 0.317 0.254 1.965 1.973 1.968 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.237 0.237
37 11.193 0.379 0.214 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.176 0.354 0.226 1.973 1.979 1.971 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.231
39 11.166 0.332 0.237 1.975 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.233
40 11.189 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.230
41 11.173 0.338 0.234 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
42 11.186 0.370 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
43 11.191 0.379 0.214 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.229 0.223 0.235
44 11.181 0.348 0.232 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.232
45 11.174 0.341 0.235 1.974 1.979 1.972 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.227 0.235
46 11.168 0.329 0.240 1.976 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.230
47 11.190 0.376 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.178 0.330 0.244 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 0.232
61 11.168 0.329 0.238 1.976 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 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
63 11.168 0.326 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
64 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.232
65 11.168 0.327 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 11.161 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.232
67 11.168 0.335 0.234 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
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 0.230 0.231
69 11.177 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 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 0.006
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 0.232 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 0.005 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 0.005 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 0.005 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 0.229 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 0.200 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 0.201 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 2.047 0.512 0.035 0.207 0.230 0.214 0.113 0.073 0.110
0.135 0.099 0.075 0.104 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1345 MB
siesta: ==============================
Begin CG move = 34
==============================
outcoor: Atomic coordinates (fractional):
0.46038223 0.43007158 0.38224232 1 1 O
0.48283095 0.91306659 0.37583722 1 2 O
0.98730699 0.17072477 0.37594002 1 3 O
0.97698434 0.67450270 0.37915243 1 4 O
0.64675267 0.17044383 0.37589645 1 5 O
0.65304155 0.67215186 0.37856077 1 6 O
0.81622928 0.42329517 0.37754339 1 7 O
0.81748345 0.92278944 0.37477481 1 8 O
0.16278409 0.43059436 0.37961231 1 9 O
0.15218722 0.91402744 0.37594883 1 10 O
0.31723884 0.16387108 0.37862276 1 11 O
0.31318119 0.65188382 0.38116475 1 12 O
0.64989181 0.33874849 0.36821471 2 13 Zn
0.65364953 0.83673632 0.36567679 2 14 Zn
0.98355021 0.33898811 0.36790455 2 15 Zn
0.98167695 0.83786033 0.36608480 2 16 Zn
0.31935675 0.31618338 0.36241928 2 17 Zn
0.31721198 0.82781828 0.36747072 2 18 Zn
0.48337103 0.07934431 0.36590525 2 19 Zn
0.49872711 0.60004932 0.36236216 2 20 Zn
0.15165690 0.08067912 0.36582011 2 21 Zn
0.12776483 0.60438924 0.35979151 2 22 Zn
0.81725020 0.08962915 0.36575624 2 23 Zn
0.81669436 0.58847949 0.36654490 2 24 Zn
0.64856688 0.33245057 0.32467377 1 25 O
0.65063655 0.82819220 0.32265078 1 26 O
0.98608693 0.33278781 0.32469624 1 27 O
0.98454550 0.82817847 0.32284537 1 28 O
0.31712049 0.32993196 0.32173543 1 29 O
0.31760318 0.82488863 0.32460077 1 30 O
0.48313137 0.08098883 0.32253211 1 31 O
0.48149921 0.58142552 0.32193846 1 32 O
0.15175839 0.08083385 0.32258011 1 33 O
0.14941998 0.58264365 0.32039930 1 34 O
0.81788261 0.08141200 0.32260831 1 35 O
0.81550350 0.57956330 0.32312228 1 36 O
0.81722875 0.41179466 0.31001123 2 37 Zn
0.81767491 0.91327543 0.30955475 2 38 Zn
0.14897477 0.41251570 0.30910430 2 39 Zn
0.15194639 0.91231636 0.30984662 2 40 Zn
0.48570141 0.41254876 0.30882645 2 41 Zn
0.48307613 0.91229629 0.30983261 2 42 Zn
0.65075296 0.16472381 0.30937656 2 43 Zn
0.65144022 0.66309999 0.30777408 2 44 Zn
0.31740336 0.16149496 0.30753053 2 45 Zn
0.31649175 0.66447903 0.30739309 2 46 Zn
0.98472653 0.16517830 0.30931209 2 47 Zn
0.97529862 0.66378654 0.30757909 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
0.31068091 0.50155220 0.39284566 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 -7.5062 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0678 -117980.6999 -117980.7779 0.0851 -5.1269
Dipole moment in unit cell = -0.0000 0.0000 -3.3780 D
Electric field for dipole correction = 0.000000 -0.000000 0.000934 Ry/Bohr/e
siesta: 2 -117984.9552 -117980.6713 -117980.7472 0.2071 -4.6056
Dipole moment in unit cell = -0.0000 0.0000 -7.1505 D
Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e
siesta: 3 -117981.0485 -117980.7368 -117980.7866 0.0533 -5.1225
Dipole moment in unit cell = -0.0000 0.0000 -7.3515 D
Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e
siesta: 4 -117981.0378 -117980.7251 -117980.8113 0.0316 -5.1215
Dipole moment in unit cell = -0.0000 0.0000 -7.2412 D
Electric field for dipole correction = 0.000000 -0.000000 0.002001 Ry/Bohr/e
siesta: 5 -117981.0395 -117980.7436 -117980.8236 0.0466 -5.1112
Dipole moment in unit cell = -0.0000 0.0000 -7.2989 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 6 -117981.0344 -117980.7539 -117980.8380 0.0382 -5.1009
Dipole moment in unit cell = -0.0000 0.0000 -7.3981 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 7 -117981.0268 -117980.7766 -117980.8589 0.0233 -5.0854
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 -117981.0270 -117980.7888 -117980.8681 0.0218 -5.0857
Dipole moment in unit cell = -0.0000 0.0000 -7.3483 D
Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e
siesta: 9 -117981.0245 -117980.8414 -117980.9212 0.0194 -5.0804
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: 10 -117981.0251 -117980.8677 -117980.9462 0.0137 -5.0696
Dipole moment in unit cell = -0.0000 0.0000 -7.4133 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 11 -117981.0281 -117980.9295 -117981.0070 0.0131 -5.0487
Dipole moment in unit cell = -0.0000 0.0000 -7.3545 D
Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e
siesta: 12 -117981.0282 -117980.9602 -117981.0352 0.0095 -5.0573
Dipole moment in unit cell = -0.0000 0.0000 -7.1881 D
Electric field for dipole correction = 0.000000 -0.000000 0.001987 Ry/Bohr/e
siesta: 13 -117981.0273 -117980.9780 -117981.0530 0.0173 -5.0788
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: 14 -117981.0269 -117980.9838 -117981.0615 0.0161 -5.0801
Dipole moment in unit cell = -0.0000 0.0000 -7.2482 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: 15 -117981.0255 -117981.0021 -117981.0801 0.0085 -5.0769
Dipole moment in unit cell = -0.0000 0.0000 -7.2831 D
Electric field for dipole correction = 0.000000 -0.000000 0.002013 Ry/Bohr/e
siesta: 16 -117981.0252 -117981.0046 -117981.0817 0.0067 -5.0754
Dipole moment in unit cell = -0.0000 0.0000 -7.3424 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 17 -117981.0248 -117981.0101 -117981.0868 0.0030 -5.0703
Dipole moment in unit cell = -0.0000 0.0000 -7.3411 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 18 -117981.0245 -117981.0115 -117981.0876 0.0024 -5.0705
Dipole moment in unit cell = -0.0000 0.0000 -7.3505 D
Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e
siesta: 19 -117981.0242 -117981.0159 -117981.0922 0.0019 -5.0705
Dipole moment in unit cell = -0.0000 0.0000 -7.3510 D
Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e
siesta: 20 -117981.0242 -117981.0160 -117981.0926 0.0017 -5.0706
Dipole moment in unit cell = -0.0000 0.0000 -7.3526 D
Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e
siesta: 21 -117981.0242 -117981.0165 -117981.0931 0.0012 -5.0718
Dipole moment in unit cell = -0.0000 0.0000 -7.3421 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 22 -117981.0241 -117981.0159 -117981.0925 0.0007 -5.0733
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: 23 -117981.0240 -117981.0163 -117981.0930 0.0007 -5.0739
Dipole moment in unit cell = -0.0000 0.0000 -7.3477 D
Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e
siesta: 24 -117981.0240 -117981.0203 -117981.0971 0.0005 -5.0728
Dipole moment in unit cell = -0.0000 0.0000 -7.3425 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: 25 -117981.0240 -117981.0212 -117981.0979 0.0004 -5.0735
Dipole moment in unit cell = -0.0000 0.0000 -7.3392 D
Electric field for dipole correction = 0.000000 -0.000000 0.002029 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0226
siesta: Atomic forces (eV/Ang):
1 0.260579 -0.036891 -0.094366
2 0.066993 -0.114457 -0.004213
3 0.040332 -0.050384 -0.101283
4 0.356709 -0.203047 -0.202604
5 -0.068385 -0.004989 -0.082737
6 0.014802 0.142338 -0.019049
7 -0.005448 -0.178027 0.035392
8 -0.108879 0.086212 0.020162
9 0.393786 0.232066 0.174729
10 -0.023231 -0.047662 -0.023826
11 0.060358 -0.413270 -0.144672
12 -0.094272 -0.576043 0.144610
13 0.172122 -0.181375 0.019009
14 -0.184551 0.020907 0.222229
15 -0.087966 -0.208833 0.119441
16 0.188148 -0.018336 0.051261
17 -0.217141 -0.319066 -0.342243
18 0.027516 0.379146 0.245377
19 0.019122 0.096330 0.221011
20 0.158776 -0.196125 -0.247519
21 -0.080980 -0.070505 0.256925
22 -0.146547 0.195529 0.427030
23 0.052343 0.065110 0.150764
24 0.000815 -0.023339 0.205118
25 -0.066552 -0.021052 0.009622
26 -0.000385 -0.025771 -0.049322
27 -0.032331 -0.045264 -0.074890
28 0.008317 -0.040655 -0.015972
29 0.073852 0.033763 0.070176
30 -0.022520 0.023788 -0.153757
31 0.000910 -0.019435 -0.061796
32 0.080520 -0.107411 -0.035620
33 0.018983 0.007943 -0.081436
34 -0.090245 -0.069578 -0.133304
35 -0.017445 0.052802 -0.124970
36 -0.061059 0.082304 -0.015794
37 0.042524 0.000891 -0.065165
38 0.009579 -0.014951 -0.032378
39 0.048663 -0.109575 -0.172025
40 -0.016992 -0.020869 -0.069912
41 -0.017336 -0.038459 0.021578
42 0.018236 0.019206 -0.066970
43 -0.032598 -0.008012 -0.086304
44 0.064541 -0.007483 0.002613
45 0.024339 0.005460 0.089180
46 0.232452 0.081688 -0.112363
47 -0.007675 0.000233 -0.022751
48 -0.017220 0.054495 -0.059743
49 -0.007205 -0.008296 0.519232
50 0.000929 -0.054948 0.252728
51 0.010751 0.008754 0.182977
52 0.069248 -0.056217 0.404696
53 0.000406 0.039044 0.135302
54 -0.069166 -0.067937 0.395393
55 -0.028333 0.073756 0.599148
56 -0.014553 -0.040793 0.241181
57 0.024000 0.066657 0.513790
58 -0.040986 -0.020927 0.047800
59 -0.001428 0.043147 0.112403
60 0.023315 0.001623 0.073543
61 -0.017960 0.034407 0.107019
62 -0.012594 -0.051216 -0.045105
63 0.086250 0.001115 0.055095
64 0.016961 0.001065 -0.058349
65 -0.060195 -0.007498 0.053452
66 -0.018158 -0.023079 0.006814
67 -0.029635 -0.032127 -0.118265
68 -0.001892 0.066790 -0.137835
69 -0.023097 -0.077831 -0.100505
70 -0.004216 0.062086 -0.074750
71 0.053411 -0.097362 -0.114948
72 0.011797 0.070407 -0.072376
73 0.002096 -0.000645 -0.049333
74 -0.003006 0.014040 -0.004073
75 -0.007527 0.003984 -0.028962
76 -0.000357 0.011222 0.011457
77 0.009935 0.003989 -0.032139
78 0.005349 0.014208 -0.000624
79 0.004225 0.007476 0.031378
80 0.000556 -0.017035 0.018624
81 0.004198 0.014618 -0.000450
82 0.004137 -0.014576 0.019027
83 -0.005876 0.016917 0.010312
84 -0.002353 -0.018137 0.028211
85 -0.005240 0.033252 0.096754
86 -0.001240 0.040549 0.073648
87 -0.002118 0.033226 0.087138
88 -0.004643 0.042959 0.074363
89 0.005318 0.029902 0.105332
90 0.002984 0.039841 0.078699
91 -0.007824 -0.025075 -0.104406
92 -0.001238 -0.011750 -0.110055
93 0.001905 -0.028490 -0.106361
94 0.001749 -0.007734 -0.108071
95 0.004948 -0.027944 -0.116776
96 -0.001131 -0.006293 -0.107133
97 0.000210 0.024039 0.156363
98 0.001197 0.019410 0.161102
99 0.001194 0.023347 0.153556
100 0.000824 0.020466 0.160620
101 -0.000939 0.022491 0.153830
102 -0.000665 0.019908 0.161486
103 0.001897 -0.015171 0.016086
104 0.001957 -0.021404 0.015994
105 -0.002540 -0.014999 0.016906
106 -0.001249 -0.019587 0.014833
107 0.001058 -0.013980 0.017931
108 0.000419 -0.018781 0.018226
109 0.001220 -0.169929 -0.168620
110 0.000564 -0.168965 -0.172833
111 -0.001418 -0.168992 -0.168935
112 -0.000649 -0.168363 -0.172173
113 -0.000829 -0.168047 -0.168718
114 -0.000816 -0.169849 -0.172351
115 -0.001479 0.067108 -0.202592
116 -0.001752 0.071767 -0.203697
117 0.000777 0.066850 -0.201664
118 -0.000017 0.070002 -0.204802
119 0.000405 0.064921 -0.204999
120 -0.000069 0.071058 -0.203396
121 -0.000506 0.067680 -0.341823
122 -0.000335 0.066098 -0.338590
123 -0.000027 0.068690 -0.336726
124 0.000235 0.067003 -0.335468
125 0.000385 0.067123 -0.349790
126 0.000299 0.064774 -0.349916
127 -0.000070 -0.029916 -0.205592
128 0.000005 -0.030610 -0.207840
129 0.000030 -0.030763 -0.210540
130 -0.000044 -0.031095 -0.210019
131 0.000052 -0.028784 -0.197298
132 -0.000025 -0.029006 -0.196228
133 -0.551929 0.583563 -0.134791
----------------------------------------
Tot 0.455424 -1.283471 -1.978224
----------------------------------------
Max 0.599148
Res 0.132128 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.583563 constrained
Stress-tensor-Voigt (kbar): -19.25 -18.98 -10.31 -0.22 -0.41 0.02
(Free)E + p*V (eV/cell) -117927.5521
Target enthalpy (eV/cell) -117981.0994
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 1.820 -0.021 1.735 1.734 1.736 -0.094 -0.082 -0.103
0.007 0.004 0.004 0.007 0.008
2 6.742 1.847 -0.026 1.663 1.896 1.622 -0.078 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.730 1.849 -0.025 1.641 1.886 1.637 -0.074 -0.136 -0.077
0.006 0.006 0.004 0.006 0.006
4 6.741 1.868 -0.033 1.633 1.854 1.668 -0.076 -0.130 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.733 1.848 -0.026 1.640 1.892 1.637 -0.073 -0.136 -0.077
0.006 0.006 0.004 0.006 0.006
6 6.749 1.860 -0.031 1.636 1.874 1.661 -0.077 -0.133 -0.072
0.006 0.007 0.005 0.007 0.006
7 6.752 1.847 -0.027 1.626 1.913 1.657 -0.075 -0.141 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.026 1.630 1.893 1.649 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.748 1.814 -0.019 1.736 1.737 1.724 -0.093 -0.082 -0.097
0.006 0.004 0.004 0.006 0.008
10 6.742 1.847 -0.026 1.662 1.895 1.624 -0.078 -0.137 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.739 1.864 -0.031 1.656 1.875 1.626 -0.069 -0.133 -0.079
0.006 0.006 0.005 0.007 0.006
12 6.761 1.817 -0.022 1.731 1.745 1.742 -0.101 -0.087 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.760 1.739 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.802 1.859 -0.041 1.754 1.757 1.750 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.007
27 6.800 1.858 -0.041 1.762 1.745 1.750 -0.103 -0.106 -0.098
0.006 0.008 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.752 1.758 1.749 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.828 1.858 -0.045 1.783 1.747 1.767 -0.109 -0.103 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.796 1.857 -0.040 1.757 1.736 1.759 -0.101 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.802 1.859 -0.042 1.755 1.757 1.747 -0.101 -0.108 -0.099
0.006 0.008 0.005 0.008 0.006
32 6.822 1.858 -0.045 1.776 1.739 1.774 -0.107 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.802 1.859 -0.042 1.755 1.756 1.749 -0.101 -0.108 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.833 1.861 -0.047 1.783 1.743 1.779 -0.110 -0.101 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.755 1.750 1.753 -0.101 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.802 1.859 -0.042 1.748 1.761 1.750 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.816 1.855 -0.041 1.763 1.753 1.763 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.827 1.854 -0.042 1.770 1.760 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.043 1.771 1.758 1.770 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.855 -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 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.759 1.756 1.761 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.768 1.760 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.827 1.856 -0.043 1.768 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.769 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 1.764 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 -0.107 -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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.818 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 1.766 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 1.766 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 -0.042 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 1.766 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 1.786 -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 11.166 0.372 0.219 1.970 1.980 1.971 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.232 0.230 0.210
14 11.137 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.010 0.233 0.237 0.235
15 11.154 0.355 0.222 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.138 0.304 0.263 1.954 1.973 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.233 0.237 0.237
17 11.149 0.296 0.296 1.978 1.969 1.969 1.981 1.967 0.007
0.007 0.008 0.006 0.004 0.224 0.233 0.203
18 11.149 0.330 0.239 1.957 1.980 1.968 1.977 1.970 0.008
0.007 0.010 0.008 0.009 0.207 0.235 0.247
19 11.149 0.330 0.245 1.950 1.974 1.965 1.975 1.963 0.010
0.009 0.011 0.008 0.010 0.236 0.234 0.230
20 11.150 0.293 0.299 1.970 1.978 1.970 1.972 1.975 0.005
0.006 0.008 0.007 0.006 0.209 0.232 0.221
21 11.148 0.328 0.246 1.950 1.974 1.965 1.974 1.962 0.010
0.009 0.011 0.009 0.010 0.235 0.234 0.231
22 11.159 0.297 0.303 1.973 1.977 1.967 1.970 1.977 0.004
0.007 0.009 0.008 0.006 0.210 0.229 0.224
23 11.133 0.322 0.248 1.955 1.974 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.232
24 11.158 0.315 0.257 1.965 1.972 1.969 1.975 1.949 0.009
0.009 0.010 0.008 0.009 0.235 0.238 0.238
37 11.194 0.378 0.214 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.234
38 11.177 0.356 0.225 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.231
39 11.167 0.334 0.236 1.975 1.980 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.228 0.227 0.233
40 11.191 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
41 11.175 0.343 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
42 11.189 0.374 0.216 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
43 11.195 0.386 0.210 1.974 1.979 1.974 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
44 11.184 0.350 0.231 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.232
45 11.176 0.344 0.233 1.975 1.979 1.972 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.228 0.235
46 11.165 0.324 0.242 1.976 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.230
47 11.192 0.381 0.213 1.974 1.979 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.229 0.223 0.235
48 11.179 0.333 0.243 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 0.232
61 11.169 0.329 0.237 1.976 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 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
63 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
64 11.165 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.232
65 11.169 0.327 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 11.162 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.232
67 11.168 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.229
68 11.177 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 0.230 0.231
69 11.177 0.345 0.229 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 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 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 0.320 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
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 0.005
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 1.975 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 0.005 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 0.229 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 0.200 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 2.061 0.526 0.034 0.205 0.229 0.213 0.119 0.073 0.110
0.134 0.098 0.075 0.105 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1347 MB
siesta: ==============================
Begin CG move = 35
==============================
outcoor: Atomic coordinates (fractional):
0.45834503 0.43022558 0.38267282 1 1 O
0.48333363 0.91450323 0.37544434 1 2 O
0.98649737 0.17099396 0.37564341 1 3 O
0.97860179 0.67396608 0.37884926 1 4 O
0.64754781 0.17090226 0.37554192 1 5 O
0.65361402 0.67257339 0.37794552 1 6 O
0.81597046 0.42277868 0.37705937 1 7 O
0.81729633 0.92285321 0.37459495 1 8 O
0.16291445 0.43163235 0.38002561 1 9 O
0.15165057 0.91525179 0.37555802 1 10 O
0.31723037 0.16257700 0.37809713 1 11 O
0.31190904 0.65152612 0.38140482 1 12 O
0.65008399 0.33852518 0.36805157 2 13 Zn
0.65287037 0.83723138 0.36566487 2 14 Zn
0.98373310 0.33885933 0.36793031 2 15 Zn
0.98218414 0.83765303 0.36615425 2 16 Zn
0.31798438 0.31644005 0.36237085 2 17 Zn
0.31733490 0.82963097 0.36770956 2 18 Zn
0.48414741 0.08107514 0.36579879 2 19 Zn
0.49847414 0.59834312 0.36253215 2 20 Zn
0.15054303 0.08202418 0.36577360 2 21 Zn
0.12869456 0.60478189 0.35979564 2 22 Zn
0.81740178 0.08957170 0.36573154 2 23 Zn
0.81750412 0.58840501 0.36638374 2 24 Zn
0.64824639 0.33217499 0.32455694 1 25 O
0.65060831 0.82825440 0.32249108 1 26 O
0.98637236 0.33239962 0.32456585 1 27 O
0.98462328 0.82814917 0.32285824 1 28 O
0.31719974 0.33015744 0.32177571 1 29 O
0.31763609 0.82497013 0.32454034 1 30 O
0.48323155 0.08103705 0.32232149 1 31 O
0.48238100 0.58058660 0.32202812 1 32 O
0.15190161 0.08084322 0.32237588 1 33 O
0.14990069 0.58241578 0.32037805 1 34 O
0.81772319 0.08137399 0.32235640 1 35 O
0.81592561 0.57971496 0.32290019 1 36 O
0.81743932 0.41163004 0.30997186 2 37 Zn
0.81783023 0.91312182 0.30954250 2 38 Zn
0.14905172 0.41234939 0.30889833 2 39 Zn
0.15205256 0.91218335 0.30980545 2 40 Zn
0.48564087 0.41229264 0.30875933 2 41 Zn
0.48293990 0.91230203 0.30977539 2 42 Zn
0.65072288 0.16450242 0.30926786 2 43 Zn
0.65162577 0.66306562 0.30783331 2 44 Zn
0.31751001 0.16159570 0.30757988 2 45 Zn
0.31726014 0.66436804 0.30742338 2 46 Zn
0.98472300 0.16485437 0.30930111 2 47 Zn
0.97608568 0.66396177 0.30756704 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
0.30811482 0.50332688 0.39323595 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 -6.8692 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 -117981.1022 -117981.3076 -117981.3843 0.0483 -5.0167
Dipole moment in unit cell = -0.0000 0.0000 -15.6855 D
Electric field for dipole correction = 0.000000 -0.000000 0.004335 Ry/Bohr/e
siesta: 2 -117986.8154 -117980.3533 -117980.4345 1.3696 -3.5346
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 -117981.0797 -117981.2823 -117981.3355 0.0626 -4.9884
Dipole moment in unit cell = -0.0000 0.0000 -7.3325 D
Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e
siesta: 4 -117981.0786 -117981.2804 -117981.3544 0.0619 -4.9930
Dipole moment in unit cell = -0.0000 0.0000 -6.9952 D
Electric field for dipole correction = 0.000000 -0.000000 0.001933 Ry/Bohr/e
siesta: 5 -117981.0687 -117981.2459 -117981.3200 0.0499 -5.0568
Dipole moment in unit cell = -0.0000 0.0000 -7.0369 D
Electric field for dipole correction = 0.000000 -0.000000 0.001945 Ry/Bohr/e
siesta: 6 -117981.0685 -117981.2426 -117981.3211 0.0503 -5.0539
Dipole moment in unit cell = -0.0000 0.0000 -6.9675 D
Electric field for dipole correction = 0.000000 -0.000000 0.001926 Ry/Bohr/e
siesta: 7 -117981.0726 -117981.1383 -117981.2158 0.0227 -5.0950
Dipole moment in unit cell = -0.0000 0.0000 -6.9768 D
Electric field for dipole correction = 0.000000 -0.000000 0.001928 Ry/Bohr/e
siesta: 8 -117981.0725 -117981.1293 -117981.2111 0.0202 -5.0956
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: 9 -117981.0643 -117981.0779 -117981.1599 0.0138 -5.0556
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: 10 -117981.0640 -117981.0761 -117981.1537 0.0132 -5.0553
Dipole moment in unit cell = -0.0000 0.0000 -7.3796 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 11 -117981.0638 -117981.0599 -117981.1375 0.0085 -5.0450
Dipole moment in unit cell = -0.0000 0.0000 -7.3648 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 12 -117981.0635 -117981.0583 -117981.1353 0.0082 -5.0470
Dipole moment in unit cell = -0.0000 0.0000 -7.2471 D
Electric field for dipole correction = 0.000000 -0.000000 0.002003 Ry/Bohr/e
siesta: 13 -117981.0624 -117981.0551 -117981.1322 0.0058 -5.0523
Dipole moment in unit cell = -0.0000 0.0000 -7.2303 D
Electric field for dipole correction = 0.000000 -0.000000 0.001998 Ry/Bohr/e
siesta: 14 -117981.0624 -117981.0550 -117981.1325 0.0047 -5.0530
Dipole moment in unit cell = -0.0000 0.0000 -7.2217 D
Electric field for dipole correction = 0.000000 -0.000000 0.001996 Ry/Bohr/e
siesta: 15 -117981.0626 -117981.0539 -117981.1315 0.0032 -5.0521
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: 16 -117981.0626 -117981.0539 -117981.1313 0.0035 -5.0528
Dipole moment in unit cell = -0.0000 0.0000 -7.1982 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 17 -117981.0625 -117981.0556 -117981.1330 0.0019 -5.0539
Dipole moment in unit cell = -0.0000 0.0000 -7.1944 D
Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e
siesta: 18 -117981.0626 -117981.0572 -117981.1347 0.0016 -5.0537
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: 19 -117981.0626 -117981.0579 -117981.1355 0.0020 -5.0526
Dipole moment in unit cell = -0.0000 0.0000 -7.1954 D
Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e
siesta: 20 -117981.0625 -117981.0585 -117981.1360 0.0011 -5.0526
Dipole moment in unit cell = -0.0000 0.0000 -7.1994 D
Electric field for dipole correction = 0.000000 -0.000000 0.001990 Ry/Bohr/e
siesta: 21 -117981.0625 -117981.0592 -117981.1367 0.0013 -5.0522
Dipole moment in unit cell = -0.0000 0.0000 -7.1840 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 22 -117981.0624 -117981.0600 -117981.1375 0.0007 -5.0543
Dipole moment in unit cell = -0.0000 0.0000 -7.1862 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: 23 -117981.0624 -117981.0603 -117981.1380 0.0004 -5.0543
Dipole moment in unit cell = -0.0000 0.0000 -7.1848 D
Electric field for dipole correction = 0.000000 -0.000000 0.001986 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0605
siesta: Atomic forces (eV/Ang):
1 0.133836 0.019352 -0.125569
2 0.017401 -0.117424 0.082314
3 0.065035 -0.045073 0.001621
4 0.161276 -0.123705 -0.096398
5 -0.072350 -0.049058 0.017699
6 -0.017803 0.071557 0.084141
7 0.037516 -0.068776 0.049976
8 -0.057357 0.041478 0.017916
9 0.046836 -0.025415 0.023335
10 0.012030 -0.066012 0.069916
11 0.030021 -0.165894 -0.036250
12 0.002916 -0.103942 0.058815
13 0.060792 -0.085133 -0.001486
14 -0.057034 -0.028064 0.121951
15 -0.052937 -0.103807 0.053137
16 0.067498 0.016840 0.011168
17 -0.071370 -0.192158 -0.166792
18 0.005652 0.029073 0.104071
19 -0.032688 -0.111532 0.142273
20 0.107029 -0.168164 -0.135880
21 0.043702 -0.135824 0.155884
22 -0.091877 0.100439 0.213603
23 0.013520 0.021081 0.064629
24 -0.053347 -0.011814 0.135506
25 -0.029442 -0.008782 -0.001123
26 -0.005016 -0.014708 -0.017553
27 -0.017688 -0.012648 -0.044228
28 0.013731 -0.030983 -0.019656
29 0.035293 0.020786 0.035609
30 -0.018030 -0.008729 -0.083025
31 0.001892 -0.018349 -0.024607
32 0.002091 -0.033459 -0.044150
33 0.001288 0.002419 -0.038427
34 -0.076580 -0.075325 -0.124423
35 -0.003189 0.035333 -0.050044
36 -0.038603 0.043645 0.003901
37 0.008823 0.018009 -0.048676
38 -0.003768 -0.001894 -0.026622
39 0.037616 -0.079430 -0.073438
40 -0.027359 0.001493 -0.045751
41 -0.011759 -0.011110 0.036881
42 0.031288 0.016199 -0.038744
43 -0.021874 0.003683 -0.056740
44 0.039158 -0.005997 -0.006238
45 0.012974 0.002049 0.047326
46 0.186620 0.071114 -0.100559
47 0.003743 0.003511 -0.040670
48 -0.065639 0.030559 -0.042728
49 -0.005876 -0.012934 0.496208
50 0.005713 -0.059185 0.229720
51 0.015365 0.012052 0.113074
52 0.067808 -0.062301 0.380595
53 -0.007579 0.037533 0.104370
54 -0.072244 -0.068145 0.361051
55 -0.029778 0.078533 0.555710
56 -0.020721 -0.044504 0.241221
57 0.024279 0.070473 0.483169
58 -0.030637 -0.021067 0.028417
59 -0.000176 0.054941 0.109965
60 0.027337 -0.004631 0.083440
61 -0.013096 0.033976 0.116489
62 -0.017320 -0.046687 -0.031681
63 0.082047 0.002374 0.062522
64 0.024964 0.007607 -0.055991
65 -0.060649 -0.003128 0.065499
66 -0.017963 -0.011192 0.007036
67 -0.022624 -0.044936 -0.124155
68 -0.001441 0.068219 -0.133674
69 -0.033586 -0.090507 -0.100049
70 -0.007304 0.063862 -0.073180
71 0.057341 -0.099407 -0.112930
72 0.014034 0.065599 -0.062388
73 0.001367 -0.000478 -0.053814
74 -0.001925 0.013367 -0.007378
75 -0.007164 0.003979 -0.032866
76 -0.001267 0.009836 0.008203
77 0.010349 0.003426 -0.037221
78 0.005743 0.012582 -0.000528
79 0.003225 0.009249 0.030147
80 0.000328 -0.017764 0.016122
81 0.005574 0.016402 -0.001991
82 0.004587 -0.015139 0.015294
83 -0.006296 0.017381 0.008335
84 -0.002687 -0.017647 0.023684
85 -0.005100 0.031930 0.099930
86 -0.002296 0.041582 0.075244
87 -0.002429 0.032009 0.090099
88 -0.003652 0.043609 0.075871
89 0.005453 0.028896 0.107166
90 0.003017 0.040598 0.081660
91 -0.007904 -0.025615 -0.104576
92 -0.001613 -0.011079 -0.108099
93 0.001694 -0.028095 -0.104993
94 0.001453 -0.007635 -0.105789
95 0.005241 -0.027535 -0.115766
96 -0.000460 -0.006196 -0.105251
97 0.000266 0.024346 0.155471
98 0.001028 0.019305 0.160621
99 0.001180 0.023667 0.152688
100 0.001015 0.020238 0.159989
101 -0.000942 0.022716 0.152941
102 -0.000664 0.019711 0.160564
103 0.001957 -0.015239 0.015502
104 0.002004 -0.021294 0.014903
105 -0.002606 -0.014990 0.016239
106 -0.001362 -0.019453 0.013875
107 0.001023 -0.013794 0.017455
108 0.000488 -0.018719 0.017234
109 0.001239 -0.170268 -0.168255
110 0.000744 -0.169101 -0.172568
111 -0.001414 -0.169355 -0.168458
112 -0.000714 -0.168467 -0.172112
113 -0.000846 -0.168455 -0.168344
114 -0.000920 -0.169935 -0.172116
115 -0.001551 0.067113 -0.202468
116 -0.001830 0.072046 -0.203438
117 0.000776 0.066912 -0.201521
118 0.000042 0.070211 -0.204466
119 0.000487 0.064916 -0.204869
120 -0.000042 0.071368 -0.203221
121 -0.000504 0.067750 -0.342086
122 -0.000391 0.066053 -0.338800
123 -0.000016 0.068765 -0.336960
124 0.000264 0.066945 -0.335688
125 0.000378 0.067183 -0.350018
126 0.000314 0.064695 -0.350126
127 -0.000069 -0.029914 -0.205509
128 -0.000007 -0.030619 -0.207747
129 0.000029 -0.030763 -0.210453
130 -0.000036 -0.031104 -0.209930
131 0.000051 -0.028778 -0.197213
132 -0.000022 -0.029017 -0.196141
133 -0.071544 0.193012 -0.071461
----------------------------------------
Tot 0.264803 -1.442688 -1.916668
----------------------------------------
Max 0.555710
Res 0.100922 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.213603 constrained
Stress-tensor-Voigt (kbar): -19.83 -19.44 -10.46 -0.27 -0.36 -0.06
(Free)E + p*V (eV/cell) -117926.3008
Target enthalpy (eV/cell) -117981.1382
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 1.820 -0.020 1.731 1.732 1.735 -0.093 -0.083 -0.102
0.007 0.004 0.004 0.007 0.008
2 6.748 1.846 -0.026 1.664 1.902 1.625 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.848 -0.026 1.642 1.895 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.006
4 6.748 1.866 -0.033 1.638 1.859 1.669 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.740 1.847 -0.026 1.640 1.899 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.754 1.857 -0.031 1.637 1.881 1.662 -0.077 -0.134 -0.073
0.006 0.007 0.005 0.007 0.006
7 6.756 1.846 -0.027 1.632 1.916 1.656 -0.076 -0.141 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.740 1.847 -0.026 1.631 1.895 1.649 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.756 1.815 -0.020 1.739 1.734 1.737 -0.095 -0.082 -0.101
0.006 0.004 0.004 0.006 0.008
10 6.747 1.845 -0.026 1.662 1.900 1.627 -0.079 -0.138 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.745 1.861 -0.031 1.659 1.880 1.629 -0.071 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.768 1.818 -0.023 1.746 1.742 1.743 -0.106 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.761 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.802 1.859 -0.041 1.754 1.758 1.749 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.799 1.858 -0.041 1.760 1.745 1.749 -0.103 -0.106 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.752 1.757 1.749 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.828 1.859 -0.046 1.784 1.745 1.768 -0.110 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.794 1.858 -0.040 1.755 1.737 1.757 -0.101 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.803 1.859 -0.042 1.755 1.759 1.746 -0.101 -0.109 -0.099
0.006 0.008 0.005 0.008 0.006
32 6.821 1.858 -0.045 1.775 1.738 1.774 -0.107 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.042 1.755 1.758 1.747 -0.101 -0.109 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.832 1.861 -0.047 1.782 1.743 1.778 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.754 1.753 1.752 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.802 1.859 -0.042 1.748 1.762 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.008 0.006
49 6.816 1.855 -0.041 1.763 1.754 1.763 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.819 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 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.105 -0.106
0.007 0.008 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 6.829 1.854 -0.043 1.771 1.759 1.770 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.767 1.760 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.756 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.769 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 1.764 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
0.007 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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 6.817 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 1.786 -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 11.164 0.370 0.221 1.969 1.980 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.231 0.210
14 11.133 0.306 0.259 1.955 1.973 1.962 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.234
15 11.154 0.355 0.222 1.970 1.979 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.135 0.304 0.263 1.954 1.973 1.963 1.973 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.236
17 11.150 0.302 0.291 1.979 1.969 1.969 1.981 1.967 0.006
0.008 0.008 0.006 0.004 0.224 0.232 0.203
18 11.150 0.337 0.235 1.956 1.981 1.968 1.978 1.970 0.008
0.006 0.009 0.008 0.009 0.205 0.233 0.245
19 11.143 0.323 0.248 1.950 1.974 1.965 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.235 0.235 0.230
20 11.151 0.299 0.294 1.970 1.979 1.970 1.972 1.975 0.005
0.006 0.008 0.007 0.006 0.210 0.232 0.219
21 11.143 0.323 0.248 1.951 1.974 1.964 1.974 1.961 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.231
22 11.154 0.289 0.307 1.973 1.977 1.967 1.970 1.977 0.004
0.007 0.009 0.007 0.006 0.210 0.229 0.224
23 11.130 0.318 0.249 1.954 1.974 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.231
24 11.156 0.316 0.255 1.965 1.973 1.968 1.976 1.950 0.009
0.009 0.010 0.007 0.009 0.234 0.237 0.237
37 11.194 0.379 0.214 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.176 0.354 0.226 1.973 1.979 1.971 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.231
39 11.166 0.333 0.237 1.975 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.233
40 11.189 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.230
41 11.173 0.339 0.234 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
42 11.187 0.371 0.218 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
43 11.192 0.380 0.213 1.974 1.979 1.974 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
44 11.182 0.348 0.232 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.232
45 11.174 0.342 0.234 1.974 1.979 1.972 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.227 0.235
46 11.167 0.328 0.240 1.976 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.230
47 11.190 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.178 0.331 0.243 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 0.232
61 11.168 0.329 0.238 1.976 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 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
63 11.168 0.326 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
64 11.166 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.232
65 11.169 0.327 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 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.232
67 11.168 0.335 0.234 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
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 0.230 0.231
69 11.177 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.200 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 2.049 0.515 0.034 0.207 0.230 0.214 0.114 0.073 0.110
0.135 0.099 0.075 0.104 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0172
* Maximum dynamic memory allocated = 1351 MB
siesta: ==============================
Begin CG move = 36
==============================
outcoor: Atomic coordinates (fractional):
0.46092439 0.43024417 0.38215103 1 1 O
0.48309787 0.91262616 0.37586874 1 2 O
0.98761659 0.17048348 0.37586672 1 3 O
0.97867985 0.67351405 0.37892018 1 4 O
0.64638124 0.17022354 0.37583412 1 5 O
0.65304659 0.67275218 0.37853831 1 6 O
0.81646117 0.42268969 0.37749970 1 7 O
0.81697978 0.92309121 0.37475753 1 8 O
0.16318963 0.43068510 0.37975552 1 9 O
0.15214548 0.91388649 0.37596099 1 10 O
0.31747523 0.16239824 0.37843008 1 11 O
0.31287879 0.65107696 0.38132055 1 12 O
0.65042408 0.33810547 0.36817058 2 13 Zn
0.65299692 0.83666989 0.36586941 2 14 Zn
0.98317636 0.33824077 0.36799640 2 15 Zn
0.98234312 0.83792317 0.36612049 2 16 Zn
0.31843840 0.31492666 0.36213928 2 17 Zn
0.31728835 0.82848226 0.36769882 2 18 Zn
0.48330997 0.07901972 0.36610628 2 19 Zn
0.49951287 0.59845539 0.36218765 2 20 Zn
0.15171911 0.08008863 0.36605831 2 21 Zn
0.12727267 0.60518093 0.36013528 2 22 Zn
0.81739643 0.08975953 0.36585361 2 23 Zn
0.81647768 0.58837913 0.36672107 2 24 Zn
0.64825090 0.33231960 0.32464207 1 25 O
0.65058947 0.82810690 0.32258175 1 26 O
0.98601942 0.33260142 0.32459191 1 27 O
0.98467451 0.82795775 0.32281713 1 28 O
0.31742122 0.33013271 0.32180287 1 29 O
0.31746833 0.82484941 0.32445209 1 30 O
0.48317204 0.08087490 0.32243873 1 31 O
0.48174150 0.58098057 0.32189057 1 32 O
0.15180528 0.08085289 0.32246619 1 33 O
0.14893447 0.58206696 0.32019423 1 34 O
0.81781647 0.08164543 0.32246355 1 35 O
0.81530477 0.57990247 0.32307170 1 36 O
0.81735275 0.41187647 0.30992306 2 37 Zn
0.81768472 0.91322308 0.30950890 2 38 Zn
0.14929338 0.41192652 0.30893376 2 39 Zn
0.15175616 0.91229260 0.30976268 2 40 Zn
0.48559247 0.41240675 0.30886844 2 41 Zn
0.48328989 0.91240924 0.30975580 2 42 Zn
0.65057144 0.16469250 0.30925770 2 43 Zn
0.65179886 0.66304992 0.30777923 2 44 Zn
0.31753375 0.16153485 0.30761909 2 45 Zn
0.31817136 0.66494002 0.30723951 2 46 Zn
0.98475537 0.16511956 0.30924403 2 47 Zn
0.97497845 0.66404169 0.30750745 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
0.30945567 0.50333466 0.39283089 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 -7.3488 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 -117981.1040 -117980.8695 -117980.9472 0.0339 -5.1079
Dipole moment in unit cell = -0.0000 0.0000 -8.1478 D
Electric field for dipole correction = 0.000000 -0.000000 0.002252 Ry/Bohr/e
siesta: 2 -117982.1440 -117980.9857 -117981.0645 1.0941 -4.5259
Dipole moment in unit cell = -0.0000 0.0000 -7.3994 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 3 -117981.0973 -117980.8850 -117980.9520 0.0250 -5.0892
Dipole moment in unit cell = -0.0000 0.0000 -7.4055 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 4 -117981.0967 -117980.8905 -117980.9671 0.0243 -5.0841
Dipole moment in unit cell = -0.0000 0.0000 -7.3652 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 5 -117981.0927 -117980.9134 -117980.9898 0.0218 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.3684 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 6 -117981.0922 -117980.9301 -117981.0080 0.0197 -5.0720
Dipole moment in unit cell = -0.0000 0.0000 -7.4255 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 7 -117981.0945 -117980.9921 -117981.0699 0.0129 -5.0493
Dipole moment in unit cell = -0.0000 0.0000 -7.4023 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 8 -117981.0953 -117981.0086 -117981.0839 0.0101 -5.0471
Dipole moment in unit cell = -0.0000 0.0000 -7.2604 D
Electric field for dipole correction = 0.000000 -0.000000 0.002007 Ry/Bohr/e
siesta: 9 -117981.0941 -117981.0527 -117981.1280 0.0078 -5.0659
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: 10 -117981.0938 -117981.0638 -117981.1401 0.0086 -5.0725
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: 11 -117981.0937 -117981.0692 -117981.1463 0.0073 -5.0663
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: 12 -117981.0934 -117981.0712 -117981.1473 0.0068 -5.0674
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: 13 -117981.0921 -117981.0818 -117981.1582 0.0047 -5.0738
Dipole moment in unit cell = -0.0000 0.0000 -7.2962 D
Electric field for dipole correction = 0.000000 -0.000000 0.002017 Ry/Bohr/e
siesta: 14 -117981.0921 -117981.0831 -117981.1601 0.0040 -5.0705
Dipole moment in unit cell = -0.0000 0.0000 -7.3192 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 15 -117981.0919 -117981.0857 -117981.1622 0.0016 -5.0691
Dipole moment in unit cell = -0.0000 0.0000 -7.3317 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 16 -117981.0918 -117981.0873 -117981.1637 0.0013 -5.0685
Dipole moment in unit cell = -0.0000 0.0000 -7.3213 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 17 -117981.0917 -117981.0879 -117981.1643 0.0014 -5.0706
Dipole moment in unit cell = -0.0000 0.0000 -7.3143 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 18 -117981.0916 -117981.0878 -117981.1643 0.0015 -5.0719
Dipole moment in unit cell = -0.0000 0.0000 -7.3178 D
Electric field for dipole correction = 0.000000 -0.000000 0.002023 Ry/Bohr/e
siesta: 19 -117981.0916 -117981.0895 -117981.1662 0.0006 -5.0718
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: 20 -117981.0916 -117981.0902 -117981.1668 0.0006 -5.0717
Dipole moment in unit cell = -0.0000 0.0000 -7.3158 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 21 -117981.0916 -117981.0907 -117981.1674 0.0006 -5.0720
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: 22 -117981.0916 -117981.0909 -117981.1676 0.0005 -5.0713
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: 23 -117981.0916 -117981.0911 -117981.1678 0.0005 -5.0715
Dipole moment in unit cell = -0.0000 0.0000 -7.3215 D
Electric field for dipole correction = 0.000000 -0.000000 0.002024 Ry/Bohr/e
siesta: 24 -117981.0915 -117981.0908 -117981.1675 0.0002 -5.0713
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: E_KS(eV) = -117981.0908
siesta: Atomic forces (eV/Ang):
1 -0.095868 0.067555 -0.047238
2 0.003341 -0.029213 0.041870
3 0.032087 -0.090493 -0.055878
4 -0.084287 0.071216 0.017316
5 -0.017731 -0.040388 -0.048357
6 -0.047864 -0.008568 -0.026433
7 -0.031285 -0.092124 0.043331
8 0.011801 -0.027639 -0.005074
9 0.264477 0.111289 0.107252
10 -0.004657 -0.068102 0.035440
11 0.025406 -0.232896 -0.074061
12 -0.011761 -0.005051 0.004036
13 0.051230 -0.029542 0.009560
14 -0.043908 0.062747 0.048759
15 0.038703 -0.013253 0.026750
16 -0.014219 -0.064180 0.032061
17 -0.109035 -0.246075 -0.084775
18 0.015407 0.151305 0.073168
19 0.097938 0.086460 0.078999
20 0.247877 -0.135492 -0.154291
21 -0.139594 -0.026009 0.077794
22 0.213055 -0.120482 -0.206179
23 0.011776 0.058109 0.041824
24 0.051870 -0.024945 0.243707
25 -0.001999 -0.016959 -0.003352
26 0.005344 -0.010787 0.002623
27 -0.020082 -0.041630 -0.037171
28 -0.024599 0.023266 0.013259
29 0.034203 -0.011790 -0.065263
30 0.005516 0.062897 -0.043468
31 0.010550 -0.011212 0.006056
32 0.109298 -0.072001 -0.065795
33 0.009201 -0.002396 -0.007346
34 0.036203 0.060298 0.100678
35 -0.021717 0.022597 -0.065707
36 -0.046718 0.002674 0.043690
37 0.014725 -0.002904 -0.020957
38 0.012899 0.002783 0.029513
39 -0.011186 0.045989 -0.059635
40 0.024868 -0.019196 -0.027258
41 0.015524 -0.023414 -0.016234
42 -0.021483 -0.012595 -0.020203
43 0.000212 -0.015767 -0.010978
44 0.009182 0.009426 -0.008089
45 0.009333 -0.019543 0.031132
46 -0.168337 -0.008696 0.059142
47 -0.007141 0.001009 0.027904
48 0.083703 -0.021972 0.011636
49 -0.009341 -0.007111 0.491923
50 0.001780 -0.056049 0.230019
51 0.016042 -0.007466 0.106062
52 0.064885 -0.057895 0.365358
53 -0.002486 0.037324 0.143028
54 -0.066011 -0.069122 0.357434
55 -0.028964 0.076789 0.563782
56 -0.018403 -0.041221 0.230710
57 0.022551 0.068805 0.477839
58 -0.050211 -0.013297 -0.005779
59 0.000146 0.049956 0.129419
60 0.035685 0.004360 -0.002641
61 -0.013990 0.034757 0.110244
62 -0.011256 -0.045310 -0.046024
63 0.077391 0.003876 0.058516
64 0.022460 -0.003747 -0.061867
65 -0.055154 -0.003599 0.061800
66 -0.022507 -0.019738 0.029713
67 -0.025544 -0.039070 -0.121852
68 -0.003863 0.070332 -0.137125
69 -0.021097 -0.082324 -0.101927
70 -0.003424 0.058427 -0.076973
71 0.047605 -0.095271 -0.114948
72 0.012145 0.067682 -0.071349
73 0.001354 -0.000500 -0.050084
74 -0.003255 0.012906 -0.005744
75 -0.006373 0.003511 -0.030902
76 -0.000433 0.011246 0.009440
77 0.009557 0.003419 -0.035278
78 0.005997 0.014217 -0.000050
79 0.004161 0.008489 0.027313
80 0.000531 -0.017403 0.018086
81 0.003356 0.015439 -0.001091
82 0.004069 -0.014135 0.016528
83 -0.004982 0.016705 0.010055
84 -0.002330 -0.017884 0.026835
85 -0.004476 0.032691 0.097954
86 -0.001817 0.041179 0.074991
87 -0.002536 0.033673 0.089683
88 -0.003989 0.042898 0.074481
89 0.004938 0.029513 0.105463
90 0.002844 0.039819 0.079827
91 -0.006859 -0.025950 -0.103797
92 -0.001747 -0.011073 -0.109141
93 0.001929 -0.028252 -0.106335
94 0.002018 -0.008023 -0.107396
95 0.003965 -0.028029 -0.115617
96 -0.000880 -0.005953 -0.106466
97 0.000273 0.023951 0.155746
98 0.001110 0.019439 0.161102
99 0.001062 0.023459 0.153287
100 0.000910 0.020315 0.160523
101 -0.000881 0.022549 0.153609
102 -0.000620 0.019922 0.161186
103 0.001904 -0.015155 0.015887
104 0.001917 -0.021309 0.015634
105 -0.002395 -0.014890 0.016433
106 -0.001255 -0.019600 0.014591
107 0.000904 -0.013748 0.017678
108 0.000479 -0.018833 0.017794
109 0.001116 -0.169965 -0.168427
110 0.000681 -0.169169 -0.172693
111 -0.001318 -0.169080 -0.168641
112 -0.000672 -0.168486 -0.172202
113 -0.000814 -0.168155 -0.168603
114 -0.000898 -0.169927 -0.172262
115 -0.001474 0.067126 -0.202540
116 -0.001744 0.071968 -0.203554
117 0.000698 0.066924 -0.201631
118 0.000008 0.070097 -0.204670
119 0.000474 0.064896 -0.204742
120 -0.000100 0.071267 -0.203342
121 -0.000487 0.067660 -0.342045
122 -0.000369 0.066051 -0.338745
123 -0.000032 0.068686 -0.336915
124 0.000251 0.066954 -0.335630
125 0.000345 0.067123 -0.349983
126 0.000288 0.064676 -0.350080
127 -0.000066 -0.029898 -0.205445
128 -0.000004 -0.030606 -0.207678
129 0.000028 -0.030740 -0.210386
130 -0.000035 -0.031088 -0.209860
131 0.000052 -0.028760 -0.197145
132 -0.000025 -0.029007 -0.196068
133 -0.063672 -0.170628 -0.138425
----------------------------------------
Tot 0.431379 -1.152081 -2.090365
----------------------------------------
Max 0.563782
Res 0.101777 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.264477 constrained
Stress-tensor-Voigt (kbar): -19.42 -19.28 -10.24 -0.13 -0.30 -0.02
(Free)E + p*V (eV/cell) -117927.1902
Target enthalpy (eV/cell) -117981.1675
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 1.818 -0.019 1.730 1.735 1.726 -0.093 -0.083 -0.099
0.007 0.004 0.004 0.006 0.008
2 6.748 1.846 -0.026 1.663 1.902 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.734 1.848 -0.026 1.642 1.891 1.638 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.006
4 6.751 1.866 -0.034 1.640 1.860 1.668 -0.078 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.735 1.848 -0.026 1.640 1.894 1.638 -0.073 -0.137 -0.077
0.006 0.006 0.003 0.006 0.006
6 6.751 1.860 -0.031 1.634 1.875 1.665 -0.077 -0.133 -0.073
0.006 0.007 0.005 0.007 0.006
7 6.754 1.847 -0.027 1.629 1.912 1.658 -0.076 -0.141 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.630 1.891 1.650 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.749 1.814 -0.019 1.735 1.736 1.729 -0.094 -0.082 -0.098
0.006 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.026 1.664 1.901 1.626 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.862 -0.031 1.658 1.879 1.628 -0.070 -0.133 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.771 1.818 -0.024 1.749 1.743 1.743 -0.107 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.858 -0.040 1.760 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.800 1.859 -0.041 1.752 1.758 1.748 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.798 1.858 -0.041 1.761 1.744 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.752 1.757 1.749 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.831 1.859 -0.046 1.785 1.747 1.770 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.794 1.858 -0.039 1.755 1.737 1.757 -0.100 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.800 1.859 -0.041 1.753 1.758 1.745 -0.100 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.824 1.859 -0.045 1.777 1.739 1.776 -0.107 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.800 1.859 -0.041 1.753 1.757 1.746 -0.101 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
34 6.824 1.860 -0.045 1.776 1.741 1.774 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.754 1.750 1.752 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.801 1.859 -0.042 1.747 1.761 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.007 0.006
49 6.816 1.855 -0.041 1.763 1.753 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.828 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.828 1.854 -0.042 1.771 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -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 6.825 1.856 -0.043 1.767 1.760 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.759 1.756 1.761 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.770 1.762 1.772 -0.106 -0.106 -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 1.764 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 1.767 -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 1.855 -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 6.817 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
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 1.766 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 -0.042 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 1.766 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 1.786 -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 11.165 0.371 0.220 1.969 1.980 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.231 0.211
14 11.134 0.306 0.260 1.955 1.973 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.154 0.356 0.222 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.138 0.306 0.261 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.010 0.232 0.237 0.236
17 11.148 0.300 0.292 1.978 1.969 1.969 1.981 1.967 0.007
0.008 0.008 0.006 0.004 0.224 0.232 0.203
18 11.150 0.334 0.237 1.956 1.981 1.968 1.977 1.970 0.008
0.006 0.010 0.008 0.009 0.206 0.234 0.246
19 11.146 0.327 0.246 1.950 1.974 1.965 1.975 1.962 0.010
0.009 0.011 0.008 0.010 0.235 0.234 0.230
20 11.150 0.294 0.297 1.970 1.978 1.969 1.972 1.975 0.005
0.006 0.008 0.007 0.006 0.211 0.231 0.219
21 11.146 0.326 0.247 1.950 1.974 1.965 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.235 0.235 0.230
22 11.156 0.293 0.305 1.972 1.977 1.968 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.222
23 11.134 0.323 0.248 1.955 1.974 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.231
24 11.157 0.319 0.254 1.965 1.973 1.969 1.976 1.950 0.009
0.009 0.010 0.007 0.009 0.235 0.237 0.237
37 11.195 0.380 0.213 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.234
38 11.178 0.357 0.224 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.231
39 11.166 0.333 0.236 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.229 0.227 0.232
40 11.189 0.375 0.215 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
41 11.172 0.338 0.234 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
42 11.189 0.373 0.217 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
43 11.194 0.384 0.211 1.974 1.979 1.974 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
44 11.184 0.347 0.233 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.229 0.232
45 11.176 0.343 0.234 1.974 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.236
46 11.166 0.327 0.240 1.976 1.978 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.230
47 11.192 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.178 0.331 0.243 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.233
61 11.168 0.329 0.237 1.976 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 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
63 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
64 11.165 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.232
65 11.169 0.327 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 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.231
67 11.168 0.336 0.234 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
68 11.176 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 0.230 0.231
69 11.177 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 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 0.006
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 0.232 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 0.005 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 0.005 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 0.005 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 0.229 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 0.200 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 2.058 0.520 0.034 0.205 0.231 0.213 0.114 0.072 0.113
0.137 0.101 0.074 0.104 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1354 MB
siesta: ==============================
Begin CG move = 37
==============================
outcoor: Atomic coordinates (fractional):
0.46087030 0.43024378 0.38216197 1 1 O
0.48310282 0.91266552 0.37585984 1 2 O
0.98759312 0.17049419 0.37586203 1 3 O
0.97867821 0.67352353 0.37891869 1 4 O
0.64640570 0.17023777 0.37582799 1 5 O
0.65305849 0.67274843 0.37852588 1 6 O
0.81645088 0.42269155 0.37749047 1 7 O
0.81698642 0.92308622 0.37475412 1 8 O
0.16318386 0.43070496 0.37976118 1 9 O
0.15213510 0.91391512 0.37595254 1 10 O
0.31747009 0.16240199 0.37842310 1 11 O
0.31285845 0.65108638 0.38132232 1 12 O
0.65041694 0.33811427 0.36816808 2 13 Zn
0.65299426 0.83668166 0.36586512 2 14 Zn
0.98318803 0.33825374 0.36799501 2 15 Zn
0.98233979 0.83791750 0.36612120 2 16 Zn
0.31842888 0.31495840 0.36214414 2 17 Zn
0.31728932 0.82850635 0.36769905 2 18 Zn
0.48332753 0.07906282 0.36609983 2 19 Zn
0.49949109 0.59845304 0.36219488 2 20 Zn
0.15169445 0.08012922 0.36605234 2 21 Zn
0.12730249 0.60517256 0.36012815 2 22 Zn
0.81739654 0.08975559 0.36585105 2 23 Zn
0.81649920 0.58837967 0.36671399 2 24 Zn
0.64825081 0.33231657 0.32464029 1 25 O
0.65058986 0.82810999 0.32257985 1 26 O
0.98602682 0.33259719 0.32459136 1 27 O
0.98467344 0.82796176 0.32281799 1 28 O
0.31741658 0.33013323 0.32180231 1 29 O
0.31747185 0.82485195 0.32445394 1 30 O
0.48317329 0.08087830 0.32243627 1 31 O
0.48175491 0.58097230 0.32189345 1 32 O
0.15180730 0.08085269 0.32246430 1 33 O
0.14895473 0.58207427 0.32019809 1 34 O
0.81781452 0.08163974 0.32246130 1 35 O
0.81531779 0.57989854 0.32306811 1 36 O
0.81735456 0.41187130 0.30992408 2 37 Zn
0.81768777 0.91322096 0.30950961 2 38 Zn
0.14928831 0.41193538 0.30893302 2 39 Zn
0.15176237 0.91229031 0.30976358 2 40 Zn
0.48559349 0.41240436 0.30886616 2 41 Zn
0.48328255 0.91240699 0.30975621 2 42 Zn
0.65057462 0.16468852 0.30925792 2 43 Zn
0.65179523 0.66305025 0.30778037 2 44 Zn
0.31753326 0.16153612 0.30761827 2 45 Zn
0.31815225 0.66492802 0.30724336 2 46 Zn
0.98475469 0.16511400 0.30924522 2 47 Zn
0.97500167 0.66404001 0.30750870 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
0.30942756 0.50333449 0.39283938 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 -7.3163 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 -117981.0915 -117981.0952 -117981.1719 0.0006 -5.0704
Dipole moment in unit cell = -0.0000 0.0000 -7.3107 D
Electric field for dipole correction = 0.000000 -0.000000 0.002021 Ry/Bohr/e
siesta: 2 -117981.0919 -117981.0915 -117981.1682 0.0118 -5.0749
Dipole moment in unit cell = -0.0000 0.0000 -7.3157 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 3 -117981.0915 -117981.0949 -117981.1719 0.0006 -5.0708
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: 4 -117981.0915 -117981.0946 -117981.1714 0.0005 -5.0710
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: 5 -117981.0915 -117981.0943 -117981.1711 0.0005 -5.0712
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: E_KS(eV) = -117981.0935
siesta: Atomic forces (eV/Ang):
1 -0.089908 0.067432 -0.049995
2 0.004186 -0.031791 0.044677
3 0.033870 -0.089268 -0.054099
4 -0.078351 0.066419 0.014879
5 -0.020036 -0.040482 -0.046035
6 -0.048138 -0.006195 -0.021390
7 -0.028979 -0.091439 0.045338
8 0.009688 -0.026265 -0.004071
9 0.261287 0.107795 0.105863
10 -0.004339 -0.069072 0.038638
11 0.025667 -0.229480 -0.071838
12 -0.011029 -0.006677 0.007306
13 0.051819 -0.031081 0.008689
14 -0.043565 0.059881 0.048847
15 0.035582 -0.014794 0.027328
16 -0.012732 -0.061688 0.029908
17 -0.109402 -0.252293 -0.092881
18 0.014795 0.150035 0.071807
19 0.095831 0.076298 0.078982
20 0.244760 -0.136589 -0.155346
21 -0.135382 -0.031699 0.077930
22 0.205722 -0.114212 -0.197458
23 0.012321 0.057025 0.041229
24 0.049449 -0.024867 0.243123
25 -0.003086 -0.016590 -0.002882
26 0.005022 -0.010777 0.002577
27 -0.019993 -0.040588 -0.037206
28 -0.023308 0.021646 0.012414
29 0.034479 -0.010283 -0.063013
30 0.004622 0.061074 -0.044578
31 0.010778 -0.010798 0.005461
32 0.105553 -0.071120 -0.065458
33 0.008389 -0.001661 -0.008062
34 0.033793 0.057556 0.095301
35 -0.021227 0.022651 -0.064976
36 -0.046084 0.003441 0.043372
37 0.014677 -0.001776 -0.021626
38 0.012434 0.002799 0.028470
39 -0.009905 0.043769 -0.059289
40 0.024065 -0.018254 -0.027320
41 0.015300 -0.021798 -0.015261
42 -0.020200 -0.011947 -0.020433
43 -0.000229 -0.015662 -0.011845
44 0.010546 0.008947 -0.008087
45 0.009366 -0.019437 0.031377
46 -0.154997 -0.002869 0.053559
47 -0.006903 0.000713 0.026681
48 0.080860 -0.021043 0.010701
49 -0.009119 -0.007352 0.492085
50 0.001965 -0.056072 0.230179
51 0.015887 -0.006704 0.106336
52 0.064954 -0.058236 0.365854
53 -0.002647 0.037345 0.142372
54 -0.066267 -0.069246 0.357523
55 -0.028888 0.076730 0.563652
56 -0.018638 -0.041171 0.230996
57 0.022455 0.068682 0.478054
58 -0.049272 -0.013433 -0.004789
59 0.000208 0.050006 0.128981
60 0.035103 0.004040 -0.000479
61 -0.013991 0.034759 0.110199
62 -0.011409 -0.045330 -0.045986
63 0.077436 0.003868 0.058479
64 0.022576 -0.003630 -0.061978
65 -0.055202 -0.003511 0.061720
66 -0.022466 -0.019686 0.029151
67 -0.025492 -0.039194 -0.121967
68 -0.003764 0.070361 -0.137336
69 -0.021243 -0.082431 -0.102058
70 -0.003557 0.058502 -0.077173
71 0.047718 -0.095301 -0.115013
72 0.012179 0.067597 -0.071342
73 0.001341 -0.000502 -0.049949
74 -0.003251 0.012895 -0.005660
75 -0.006359 0.003494 -0.030767
76 -0.000405 0.011223 0.009525
77 0.009562 0.003375 -0.035165
78 0.005981 0.014211 0.000118
79 0.004193 0.008469 0.027449
80 0.000525 -0.017364 0.018221
81 0.003337 0.015429 -0.000993
82 0.004052 -0.014100 0.016668
83 -0.004984 0.016669 0.010179
84 -0.002331 -0.017847 0.026933
85 -0.004467 0.032695 0.097853
86 -0.001817 0.041181 0.074899
87 -0.002546 0.033672 0.089562
88 -0.003980 0.042903 0.074422
89 0.004940 0.029533 0.105341
90 0.002836 0.039830 0.079736
91 -0.006859 -0.025953 -0.103893
92 -0.001747 -0.011080 -0.109241
93 0.001932 -0.028241 -0.106414
94 0.002014 -0.008011 -0.107505
95 0.003960 -0.028014 -0.115708
96 -0.000881 -0.005953 -0.106567
97 0.000282 0.023958 0.155796
98 0.001122 0.019455 0.161115
99 0.001054 0.023451 0.153328
100 0.000898 0.020320 0.160551
101 -0.000879 0.022550 0.153658
102 -0.000609 0.019925 0.161230
103 0.001891 -0.015191 0.015927
104 0.001914 -0.021326 0.015696
105 -0.002383 -0.014919 0.016465
106 -0.001254 -0.019603 0.014627
107 0.000902 -0.013787 0.017705
108 0.000478 -0.018833 0.017822
109 0.001114 -0.169969 -0.168464
110 0.000675 -0.169175 -0.172718
111 -0.001317 -0.169081 -0.168666
112 -0.000671 -0.168490 -0.172212
113 -0.000810 -0.168159 -0.168638
114 -0.000896 -0.169934 -0.172297
115 -0.001471 0.067153 -0.202548
116 -0.001744 0.071991 -0.203557
117 0.000698 0.066953 -0.201646
118 0.000007 0.070115 -0.204677
119 0.000474 0.064925 -0.204751
120 -0.000102 0.071284 -0.203344
121 -0.000484 0.067625 -0.342160
122 -0.000382 0.066019 -0.338869
123 -0.000022 0.068646 -0.337034
124 0.000246 0.066919 -0.335747
125 0.000344 0.067096 -0.350093
126 0.000292 0.064651 -0.350200
127 -0.000067 -0.029879 -0.205313
128 -0.000005 -0.030589 -0.207547
129 0.000028 -0.030722 -0.210253
130 -0.000034 -0.031071 -0.209728
131 0.000052 -0.028741 -0.197013
132 -0.000025 -0.028990 -0.195938
133 -0.063645 -0.163179 -0.139675
----------------------------------------
Tot 0.436313 -1.164512 -2.091356
----------------------------------------
Max 0.563652
Res 0.101439 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.261287 constrained
Stress-tensor-Voigt (kbar): -19.43 -19.29 -10.25 -0.13 -0.30 -0.02
(Free)E + p*V (eV/cell) -117927.1639
Target enthalpy (eV/cell) -117981.1702
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 1.818 -0.019 1.730 1.735 1.726 -0.093 -0.083 -0.099
0.007 0.004 0.004 0.006 0.008
2 6.748 1.846 -0.026 1.663 1.902 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.734 1.848 -0.026 1.642 1.891 1.638 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.006
4 6.751 1.866 -0.034 1.640 1.860 1.668 -0.078 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.735 1.848 -0.026 1.640 1.894 1.638 -0.073 -0.137 -0.077
0.006 0.006 0.003 0.006 0.006
6 6.751 1.860 -0.031 1.634 1.875 1.665 -0.077 -0.133 -0.073
0.006 0.007 0.005 0.007 0.006
7 6.754 1.847 -0.027 1.629 1.912 1.657 -0.076 -0.141 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.630 1.891 1.650 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.749 1.814 -0.019 1.735 1.736 1.729 -0.094 -0.082 -0.098
0.006 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.026 1.664 1.901 1.626 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.862 -0.031 1.658 1.879 1.628 -0.070 -0.133 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.771 1.818 -0.024 1.749 1.743 1.743 -0.107 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.858 -0.040 1.760 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.800 1.859 -0.041 1.752 1.758 1.748 -0.100 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.798 1.858 -0.041 1.761 1.744 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.752 1.757 1.749 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.831 1.859 -0.046 1.785 1.747 1.770 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.794 1.858 -0.039 1.755 1.737 1.757 -0.100 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.800 1.859 -0.041 1.753 1.758 1.745 -0.100 -0.109 -0.099
0.006 0.008 0.005 0.007 0.006
32 6.824 1.859 -0.045 1.777 1.739 1.776 -0.107 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.800 1.859 -0.041 1.753 1.757 1.746 -0.101 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
34 6.824 1.860 -0.045 1.776 1.741 1.774 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.754 1.750 1.752 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.801 1.859 -0.042 1.747 1.761 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.007 0.006
49 6.816 1.855 -0.041 1.763 1.753 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.828 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.767 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.828 1.854 -0.042 1.771 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.855 -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 6.825 1.856 -0.043 1.767 1.760 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.770 1.762 1.772 -0.106 -0.106 -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 1.764 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 1.767 -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 1.855 -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 6.817 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
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 1.766 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 -0.042 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 1.766 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 1.786 -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 11.165 0.371 0.220 1.969 1.980 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.231 0.211
14 11.134 0.306 0.260 1.955 1.973 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.154 0.356 0.222 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.138 0.306 0.261 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.010 0.232 0.237 0.236
17 11.148 0.300 0.292 1.978 1.969 1.969 1.981 1.967 0.007
0.008 0.008 0.006 0.004 0.224 0.232 0.203
18 11.150 0.334 0.237 1.956 1.981 1.968 1.977 1.970 0.008
0.006 0.010 0.008 0.009 0.206 0.234 0.246
19 11.146 0.327 0.246 1.950 1.974 1.965 1.975 1.962 0.010
0.009 0.011 0.008 0.010 0.235 0.234 0.230
20 11.150 0.294 0.297 1.970 1.978 1.969 1.972 1.975 0.005
0.006 0.008 0.007 0.006 0.211 0.231 0.219
21 11.146 0.326 0.247 1.950 1.974 1.965 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.235 0.235 0.230
22 11.156 0.293 0.305 1.972 1.977 1.968 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.222
23 11.134 0.323 0.248 1.955 1.974 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.231
24 11.157 0.319 0.254 1.965 1.973 1.969 1.976 1.950 0.009
0.009 0.010 0.007 0.009 0.235 0.237 0.237
37 11.195 0.380 0.213 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.234
38 11.178 0.357 0.224 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.231
39 11.166 0.333 0.236 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.229 0.227 0.232
40 11.189 0.375 0.215 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.230
41 11.172 0.338 0.234 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.233
42 11.189 0.373 0.217 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
43 11.194 0.384 0.211 1.974 1.979 1.974 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
44 11.184 0.347 0.233 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.229 0.232
45 11.176 0.343 0.234 1.974 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.236
46 11.166 0.327 0.240 1.976 1.978 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.230
47 11.192 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.178 0.331 0.243 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.233
61 11.168 0.329 0.237 1.976 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 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
63 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
64 11.165 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.229 0.232
65 11.169 0.327 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 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.231
67 11.168 0.336 0.234 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
68 11.176 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 0.230 0.231
69 11.177 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 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 0.006
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 0.232 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 0.005 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 0.005 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 0.005 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 0.229 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 0.200 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 2.058 0.520 0.034 0.205 0.231 0.213 0.114 0.073 0.113
0.137 0.101 0.074 0.104 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 13. Mean atomic displacement = 0.0168
* Maximum dynamic memory allocated = 1354 MB
siesta: ==============================
Begin CG move = 38
==============================
outcoor: Atomic coordinates (fractional):
0.46226731 0.43066178 0.38168396 1 1 O
0.48294727 0.91100664 0.37625422 1 2 O
0.98870284 0.16956065 0.37596129 1 3 O
0.97819796 0.67356726 0.37899493 1 4 O
0.64535452 0.16946450 0.37599240 1 5 O
0.65228193 0.67285126 0.37895986 1 6 O
0.81663461 0.42207481 0.37789825 1 7 O
0.81680567 0.92311528 0.37487565 1 8 O
0.16520437 0.43060877 0.37969753 1 9 O
0.15249235 0.91243359 0.37632173 1 10 O
0.31783900 0.16088908 0.37858339 1 11 O
0.31354101 0.65069500 0.38126658 1 12 O
0.65104105 0.33759991 0.36827332 2 13 Zn
0.65279229 0.83660062 0.36609329 2 14 Zn
0.98299825 0.33768124 0.36808484 2 15 Zn
0.98237622 0.83775977 0.36613650 2 16 Zn
0.31802826 0.31226474 0.36183339 2 17 Zn
0.31735511 0.82850527 0.36779081 2 18 Zn
0.48333437 0.07791111 0.36645059 2 19 Zn
0.50199483 0.59772363 0.36170863 2 20 Zn
0.15167932 0.07842511 0.36638382 2 21 Zn
0.12761126 0.60480142 0.36011846 2 22 Zn
0.81747748 0.09024375 0.36600408 2 23 Zn
0.81603772 0.58821063 0.36731707 2 24 Zn
0.64823302 0.33233046 0.32470288 1 25 O
0.65060981 0.82793011 0.32265439 1 26 O
0.98561255 0.33251223 0.32455985 1 27 O
0.98455249 0.82794150 0.32280314 1 28 O
0.31782809 0.33005236 0.32173566 1 29 O
0.31737252 0.82512291 0.32432271 1 30 O
0.48320119 0.08068681 0.32253562 1 31 O
0.48198380 0.58085503 0.32169452 1 32 O
0.15178988 0.08085032 0.32252371 1 33 O
0.14843220 0.58214572 0.32018720 1 34 O
0.81774085 0.08198765 0.32245451 1 35 O
0.81451365 0.58006585 0.32326281 1 36 O
0.81738822 0.41205349 0.30985573 2 37 Zn
0.81765982 0.91331693 0.30952303 2 38 Zn
0.14940895 0.41186640 0.30887804 2 39 Zn
0.15169672 0.91226657 0.30969200 2 40 Zn
0.48566132 0.41236322 0.30893025 2 41 Zn
0.48341683 0.91241939 0.30971239 2 42 Zn
0.65045454 0.16474353 0.30923345 2 43 Zn
0.65200353 0.66309150 0.30772677 2 44 Zn
0.31761654 0.16137221 0.30769271 2 45 Zn
0.31779435 0.66535839 0.30717420 2 46 Zn
0.98473232 0.16532576 0.30923778 2 47 Zn
0.97469399 0.66397664 0.30747700 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
0.31003697 0.50236423 0.39232761 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 -7.6544 D
Electric field for dipole correction = 0.000000 -0.000000 0.002116 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1454 -117981.0104 -117981.0871 0.0470 -5.1035
Dipole moment in unit cell = -0.0000 0.0000 -4.4640 D
Electric field for dipole correction = 0.000000 -0.000000 0.001234 Ry/Bohr/e
siesta: 2 -117983.8886 -117980.9543 -117981.0259 1.5636 -4.8094
Dipole moment in unit cell = -0.0000 0.0000 -7.4562 D
Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e
siesta: 3 -117981.1302 -117981.0205 -117981.0494 0.0246 -5.1138
Dipole moment in unit cell = -0.0000 0.0000 -7.5014 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 4 -117981.1302 -117981.0200 -117981.0989 0.0245 -5.1106
Dipole moment in unit cell = -0.0000 0.0000 -7.4803 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 5 -117981.1290 -117981.0287 -117981.1058 0.0452 -5.1021
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: 6 -117981.1285 -117981.0323 -117981.1110 0.0215 -5.0927
Dipole moment in unit cell = -0.0000 0.0000 -7.5503 D
Electric field for dipole correction = 0.000000 -0.000000 0.002087 Ry/Bohr/e
siesta: 7 -117981.1295 -117981.0624 -117981.1378 0.0302 -5.0648
Dipole moment in unit cell = -0.0000 0.0000 -7.4135 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 8 -117981.1291 -117981.0780 -117981.1537 0.0155 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.3845 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 9 -117981.1285 -117981.0806 -117981.1572 0.0132 -5.0778
Dipole moment in unit cell = -0.0000 0.0000 -7.3859 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 10 -117981.1302 -117981.1088 -117981.1864 0.0082 -5.0713
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: 11 -117981.1301 -117981.1100 -117981.1855 0.0080 -5.0737
Dipole moment in unit cell = -0.0000 0.0000 -7.3481 D
Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e
siesta: 12 -117981.1297 -117981.1155 -117981.1907 0.0124 -5.0848
Dipole moment in unit cell = -0.0000 0.0000 -7.3447 D
Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e
siesta: 13 -117981.1289 -117981.1170 -117981.1920 0.0062 -5.0870
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: 14 -117981.1277 -117981.1205 -117981.1962 0.0040 -5.0852
Dipole moment in unit cell = -0.0000 0.0000 -7.4290 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 15 -117981.1275 -117981.1216 -117981.1971 0.0038 -5.0840
Dipole moment in unit cell = -0.0000 0.0000 -7.4456 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 16 -117981.1271 -117981.1230 -117981.1984 0.0015 -5.0853
Dipole moment in unit cell = -0.0000 0.0000 -7.4406 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 17 -117981.1270 -117981.1231 -117981.1986 0.0015 -5.0864
Dipole moment in unit cell = -0.0000 0.0000 -7.4417 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 18 -117981.1269 -117981.1243 -117981.1999 0.0021 -5.0875
Dipole moment in unit cell = -0.0000 0.0000 -7.4473 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 19 -117981.1269 -117981.1244 -117981.2000 0.0015 -5.0869
Dipole moment in unit cell = -0.0000 0.0000 -7.4454 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 20 -117981.1268 -117981.1249 -117981.2005 0.0005 -5.0879
Dipole moment in unit cell = -0.0000 0.0000 -7.4473 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 21 -117981.1268 -117981.1251 -117981.2007 0.0005 -5.0877
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: E_KS(eV) = -117981.1258
siesta: Atomic forces (eV/Ang):
1 -0.115063 -0.070035 -0.072902
2 0.025732 0.161937 0.006331
3 -0.041013 0.021649 -0.058581
4 0.055497 0.011280 -0.031499
5 0.102445 0.028461 -0.062491
6 0.017356 -0.010053 -0.029560
7 0.003665 -0.055150 0.016625
8 0.053951 -0.017482 -0.027397
9 -0.145368 -0.164540 -0.062026
10 -0.092258 -0.004389 0.003701
11 -0.048010 -0.176493 -0.051125
12 0.005667 -0.011467 -0.086890
13 -0.066611 0.021872 0.003284
14 0.036085 0.022882 -0.022904
15 0.094151 0.049193 -0.001047
16 -0.053684 -0.029768 0.026740
17 -0.007128 -0.312242 0.064997
18 0.018584 -0.025268 -0.001348
19 0.113219 0.110532 0.075424
20 0.261511 -0.061407 0.031670
21 -0.084287 0.171190 0.057301
22 0.136692 0.002821 -0.109392
23 -0.023309 -0.005741 -0.020094
24 0.044140 -0.041731 0.196872
25 0.037588 -0.028433 0.001231
26 -0.003587 0.017576 0.030861
27 0.047057 -0.002777 0.007989
28 -0.009074 0.033705 0.030084
29 -0.044302 -0.006624 -0.113740
30 0.015214 0.070188 0.022626
31 0.018871 -0.009778 0.037221
32 0.037777 -0.023571 -0.142002
33 -0.001183 -0.018045 0.029745
34 0.078091 0.036967 0.059637
35 -0.016692 -0.006484 -0.028037
36 0.031616 -0.030316 0.076697
37 -0.027703 0.005367 0.020840
38 -0.003475 0.005482 0.041955
39 -0.046746 0.053887 -0.006136
40 0.017424 0.006945 0.000564
41 0.045717 -0.024155 -0.076868
42 -0.013268 -0.015064 0.002484
43 -0.001501 -0.018682 0.022764
44 0.009082 0.026177 -0.015310
45 0.003375 -0.044736 -0.020198
46 -0.125017 -0.031517 0.132972
47 0.012728 -0.022333 0.040059
48 0.030349 -0.049397 0.078697
49 -0.006651 -0.001229 0.477610
50 0.000691 -0.057260 0.233483
51 0.014559 -0.005472 0.095093
52 0.061363 -0.059624 0.340474
53 -0.002003 0.033805 0.153052
54 -0.062235 -0.069550 0.341349
55 -0.030286 0.077406 0.557220
56 -0.014235 -0.036247 0.206407
57 0.023401 0.071649 0.469058
58 -0.052600 -0.015635 -0.012510
59 0.000200 0.046372 0.149797
60 0.031014 0.004087 -0.031731
61 -0.012610 0.034826 0.112942
62 -0.014898 -0.042845 -0.053354
63 0.072949 0.007941 0.059097
64 0.023914 -0.011990 -0.056444
65 -0.052133 0.001646 0.064901
66 -0.021649 -0.019170 0.025348
67 -0.015291 -0.044235 -0.119562
68 -0.002766 0.072648 -0.139341
69 -0.020770 -0.088791 -0.105676
70 -0.006331 0.061933 -0.078943
71 0.037076 -0.094585 -0.114846
72 0.014253 0.068458 -0.073853
73 0.001305 -0.000485 -0.050535
74 -0.002641 0.012614 -0.004292
75 -0.005824 0.002734 -0.031860
76 -0.000653 0.012543 0.009105
77 0.009126 0.002507 -0.036415
78 0.005427 0.014229 0.002329
79 0.002798 0.009214 0.025553
80 0.000348 -0.017653 0.019396
81 0.003198 0.016554 0.000453
82 0.004375 -0.014796 0.017416
83 -0.003320 0.016793 0.009564
84 -0.002366 -0.017983 0.026652
85 -0.004310 0.032025 0.098289
86 -0.002060 0.041455 0.074011
87 -0.002457 0.033969 0.090937
88 -0.003238 0.042714 0.073671
89 0.004692 0.029513 0.105541
90 0.002329 0.039985 0.079585
91 -0.005918 -0.026788 -0.104528
92 -0.001810 -0.010335 -0.109487
93 0.001309 -0.028691 -0.107104
94 0.001666 -0.007641 -0.107374
95 0.003625 -0.028393 -0.114693
96 -0.000485 -0.005356 -0.106641
97 0.000254 0.023894 0.155503
98 0.000949 0.019512 0.161290
99 0.001037 0.023583 0.153328
100 0.000930 0.020309 0.160857
101 -0.000847 0.022557 0.153414
102 -0.000507 0.019905 0.161278
103 0.002020 -0.015068 0.015969
104 0.001961 -0.021424 0.015689
105 -0.002350 -0.014833 0.016288
106 -0.001305 -0.019749 0.014583
107 0.000747 -0.013621 0.017728
108 0.000463 -0.018999 0.017857
109 0.001102 -0.169894 -0.168404
110 0.000709 -0.169296 -0.172775
111 -0.001215 -0.169008 -0.168613
112 -0.000616 -0.168574 -0.172417
113 -0.000892 -0.168108 -0.168600
114 -0.000973 -0.169982 -0.172434
115 -0.001455 0.067133 -0.202660
116 -0.001747 0.072036 -0.203675
117 0.000614 0.066916 -0.201632
118 -0.000023 0.070129 -0.204701
119 0.000550 0.064884 -0.204680
120 -0.000047 0.071311 -0.203455
121 -0.000477 0.067691 -0.341958
122 -0.000392 0.066073 -0.338606
123 -0.000015 0.068713 -0.336802
124 0.000263 0.066962 -0.335475
125 0.000320 0.067161 -0.349858
126 0.000277 0.064698 -0.349922
127 -0.000068 -0.029919 -0.205621
128 -0.000006 -0.030634 -0.207842
129 0.000029 -0.030757 -0.210559
130 -0.000031 -0.031114 -0.210029
131 0.000049 -0.028777 -0.197317
132 -0.000030 -0.029030 -0.196234
133 0.350301 0.063959 -0.012199
----------------------------------------
Tot 0.703961 -0.668061 -2.053719
----------------------------------------
Max 0.557220
Res 0.100523 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.350301 constrained
Stress-tensor-Voigt (kbar): -19.54 -19.16 -10.11 -0.17 -0.39 -0.15
(Free)E + p*V (eV/cell) -117927.3729
Target enthalpy (eV/cell) -117981.2015
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 1.816 -0.018 1.730 1.739 1.725 -0.093 -0.083 -0.098
0.007 0.004 0.004 0.006 0.008
2 6.749 1.846 -0.027 1.664 1.903 1.622 -0.079 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.735 1.848 -0.026 1.643 1.891 1.639 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.006
4 6.749 1.865 -0.033 1.639 1.861 1.667 -0.077 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.735 1.848 -0.026 1.640 1.894 1.639 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.006
6 6.748 1.862 -0.032 1.631 1.870 1.668 -0.076 -0.132 -0.073
0.006 0.007 0.005 0.007 0.006
7 6.753 1.847 -0.028 1.629 1.911 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.735 1.847 -0.025 1.629 1.889 1.650 -0.075 -0.134 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.020 1.737 1.739 1.739 -0.095 -0.082 -0.102
0.006 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.665 1.902 1.625 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.745 1.863 -0.032 1.657 1.878 1.630 -0.070 -0.133 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.767 1.816 -0.022 1.746 1.744 1.741 -0.106 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.794 1.858 -0.040 1.760 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.798 1.859 -0.041 1.750 1.757 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.798 1.858 -0.040 1.761 1.743 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.799 1.859 -0.041 1.752 1.757 1.748 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.834 1.859 -0.047 1.786 1.748 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.793 1.858 -0.039 1.754 1.739 1.755 -0.100 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.798 1.859 -0.041 1.751 1.758 1.744 -0.100 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
32 6.827 1.859 -0.046 1.777 1.740 1.778 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.797 1.859 -0.041 1.751 1.757 1.744 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.824 1.860 -0.045 1.776 1.741 1.773 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.798 1.860 -0.041 1.753 1.750 1.751 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.797 1.859 -0.041 1.744 1.759 1.747 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.817 1.855 -0.041 1.764 1.753 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.828 1.854 -0.042 1.770 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 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 6.825 1.856 -0.043 1.767 1.760 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.770 1.762 1.772 -0.107 -0.106 -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 1.764 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 1.767 -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 1.855 -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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.766 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 -0.042 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 1.766 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 1.786 -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 11.166 0.371 0.219 1.969 1.979 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.009 0.231 0.231 0.212
14 11.133 0.305 0.261 1.955 1.973 1.963 1.972 1.949 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.158 0.362 0.220 1.969 1.979 1.970 1.981 1.962 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.215
16 11.138 0.307 0.261 1.956 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.010 0.232 0.237 0.236
17 11.148 0.303 0.292 1.979 1.968 1.968 1.982 1.968 0.007
0.008 0.008 0.006 0.004 0.224 0.231 0.201
18 11.148 0.331 0.239 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.207 0.235 0.245
19 11.145 0.326 0.247 1.949 1.974 1.966 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.230
20 11.149 0.292 0.299 1.970 1.978 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.212 0.230 0.219
21 11.147 0.326 0.247 1.950 1.974 1.965 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.235 0.235 0.230
22 11.156 0.296 0.303 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.209 0.230 0.222
23 11.137 0.327 0.246 1.956 1.974 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.231
24 11.159 0.323 0.253 1.965 1.973 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.237
37 11.196 0.382 0.212 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.234
38 11.179 0.359 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.167 0.335 0.235 1.976 1.980 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.229 0.227 0.231
40 11.190 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
41 11.169 0.334 0.236 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.233
42 11.190 0.373 0.217 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.231
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
44 11.183 0.343 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.230 0.233
45 11.178 0.344 0.234 1.974 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.236
46 11.167 0.328 0.240 1.976 1.978 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.230
47 11.192 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.179 0.333 0.242 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.233
61 11.168 0.329 0.237 1.976 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 0.231 0.232 0.232
63 11.168 0.327 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 0.233
64 11.165 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
65 11.169 0.327 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 11.160 0.317 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.231
67 11.168 0.336 0.234 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
68 11.176 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 0.230 0.231
69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 11.172 0.341 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 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.228 0.231
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 0.006
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 0.232 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 0.005 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 0.005 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 0.005 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 0.229 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 0.200 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 2.049 0.506 0.035 0.205 0.233 0.211 0.114 0.072 0.111
0.139 0.103 0.073 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1358 MB
siesta: ==============================
Begin CG move = 39
==============================
outcoor: Atomic coordinates (fractional):
0.46450252 0.43133059 0.38091915 1 1 O
0.48269841 0.90835241 0.37688523 1 2 O
0.99047839 0.16806700 0.37612009 1 3 O
0.97742957 0.67363723 0.37911692 1 4 O
0.64367263 0.16822727 0.37625545 1 5 O
0.65103944 0.67301578 0.37965423 1 6 O
0.81692859 0.42108803 0.37855068 1 7 O
0.81651647 0.92316178 0.37507009 1 8 O
0.16843718 0.43045487 0.37959569 1 9 O
0.15306396 0.91006314 0.37691244 1 10 O
0.31842925 0.15846843 0.37883987 1 11 O
0.31463311 0.65006878 0.38117739 1 12 O
0.65203961 0.33677693 0.36844169 2 13 Zn
0.65246913 0.83647096 0.36645836 2 14 Zn
0.98269459 0.33676525 0.36822856 2 15 Zn
0.98243449 0.83750740 0.36616099 2 16 Zn
0.31738728 0.30795487 0.36133620 2 17 Zn
0.31746038 0.82850355 0.36793763 2 18 Zn
0.48334532 0.07606838 0.36701181 2 19 Zn
0.50600082 0.59655658 0.36093064 2 20 Zn
0.15165511 0.07569855 0.36691419 2 21 Zn
0.12810529 0.60420759 0.36010294 2 22 Zn
0.81760699 0.09102480 0.36624893 2 23 Zn
0.81529934 0.58794017 0.36828199 2 24 Zn
0.64820457 0.33235268 0.32480302 1 25 O
0.65064173 0.82764228 0.32277365 1 26 O
0.98494970 0.33237631 0.32450944 1 27 O
0.98435898 0.82790908 0.32277938 1 28 O
0.31848650 0.32992297 0.32162902 1 29 O
0.31721360 0.82555646 0.32411274 1 30 O
0.48324584 0.08038044 0.32269457 1 31 O
0.48235002 0.58066738 0.32137622 1 32 O
0.15176201 0.08084653 0.32261877 1 33 O
0.14759615 0.58226004 0.32016979 1 34 O
0.81762297 0.08254430 0.32244363 1 35 O
0.81322701 0.58033353 0.32357433 1 36 O
0.81744209 0.41234498 0.30974636 2 37 Zn
0.81761510 0.91347049 0.30954451 2 38 Zn
0.14960198 0.41175602 0.30879006 2 39 Zn
0.15159167 0.91222859 0.30957748 2 40 Zn
0.48576986 0.41229740 0.30903279 2 41 Zn
0.48363169 0.91243922 0.30964227 2 42 Zn
0.65026243 0.16483155 0.30919430 2 43 Zn
0.65233681 0.66315750 0.30764102 2 44 Zn
0.31774979 0.16110995 0.30781183 2 45 Zn
0.31722172 0.66604698 0.30706355 2 46 Zn
0.98469653 0.16566456 0.30922587 2 47 Zn
0.97420171 0.66387524 0.30742629 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
0.31101203 0.50081181 0.39150877 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 -7.8001 D
Electric field for dipole correction = 0.000000 -0.000000 0.002156 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1038 -117980.8837 -117980.9593 0.0615 -5.1508
Dipole moment in unit cell = -0.0000 0.0000 -6.0996 D
Electric field for dipole correction = 0.000000 -0.000000 0.001686 Ry/Bohr/e
siesta: 2 -117985.3206 -117980.6855 -117980.7570 1.7360 -4.5980
Dipole moment in unit cell = -0.0000 0.0000 -7.6328 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 3 -117981.0771 -117980.9016 -117980.9280 0.0674 -5.1438
Dipole moment in unit cell = -0.0000 0.0000 -7.7031 D
Electric field for dipole correction = 0.000000 -0.000000 0.002129 Ry/Bohr/e
siesta: 4 -117981.0732 -117980.8984 -117980.9805 0.0379 -5.1466
Dipole moment in unit cell = -0.0000 0.0000 -7.6829 D
Electric field for dipole correction = 0.000000 -0.000000 0.002124 Ry/Bohr/e
siesta: 5 -117981.0747 -117980.9055 -117980.9827 0.0774 -5.1357
Dipole moment in unit cell = -0.0000 0.0000 -7.7516 D
Electric field for dipole correction = 0.000000 -0.000000 0.002143 Ry/Bohr/e
siesta: 6 -117981.0701 -117980.9108 -117980.9913 0.0467 -5.1280
Dipole moment in unit cell = -0.0000 0.0000 -7.8017 D
Electric field for dipole correction = 0.000000 -0.000000 0.002156 Ry/Bohr/e
siesta: 7 -117981.0691 -117980.9505 -117981.0275 0.0665 -5.0881
Dipole moment in unit cell = -0.0000 0.0000 -7.7347 D
Electric field for dipole correction = 0.000000 -0.000000 0.002138 Ry/Bohr/e
siesta: 8 -117981.0682 -117980.9651 -117981.0405 0.0290 -5.0942
Dipole moment in unit cell = -0.0000 0.0000 -7.6745 D
Electric field for dipole correction = 0.000000 -0.000000 0.002121 Ry/Bohr/e
siesta: 9 -117981.0665 -117980.9706 -117981.0439 0.0172 -5.0989
Dipole moment in unit cell = -0.0000 0.0000 -7.5468 D
Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e
siesta: 10 -117981.0673 -117981.0042 -117981.0790 0.0147 -5.0995
Dipole moment in unit cell = -0.0000 0.0000 -7.5910 D
Electric field for dipole correction = 0.000000 -0.000000 0.002098 Ry/Bohr/e
siesta: 11 -117981.0692 -117981.0268 -117981.1034 0.0111 -5.0922
Dipole moment in unit cell = -0.0000 0.0000 -7.5460 D
Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e
siesta: 12 -117981.0676 -117981.0313 -117981.1045 0.0087 -5.1029
Dipole moment in unit cell = -0.0000 0.0000 -7.4881 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 13 -117981.0674 -117981.0398 -117981.1135 0.0114 -5.1122
Dipole moment in unit cell = -0.0000 0.0000 -7.5391 D
Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e
siesta: 14 -117981.0658 -117981.0452 -117981.1196 0.0091 -5.1113
Dipole moment in unit cell = -0.0000 0.0000 -7.5658 D
Electric field for dipole correction = 0.000000 -0.000000 0.002091 Ry/Bohr/e
siesta: 15 -117981.0648 -117981.0503 -117981.1244 0.0075 -5.1136
Dipole moment in unit cell = -0.0000 0.0000 -7.6359 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 16 -117981.0641 -117981.0549 -117981.1293 0.0039 -5.1094
Dipole moment in unit cell = -0.0000 0.0000 -7.6378 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 17 -117981.0639 -117981.0564 -117981.1303 0.0024 -5.1104
Dipole moment in unit cell = -0.0000 0.0000 -7.6321 D
Electric field for dipole correction = 0.000000 -0.000000 0.002110 Ry/Bohr/e
siesta: 18 -117981.0638 -117981.0564 -117981.1304 0.0022 -5.1116
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: 19 -117981.0635 -117981.0586 -117981.1328 0.0012 -5.1112
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: 20 -117981.0635 -117981.0599 -117981.1339 0.0011 -5.1117
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 -117981.0635 -117981.0608 -117981.1349 0.0010 -5.1126
Dipole moment in unit cell = -0.0000 0.0000 -7.6375 D
Electric field for dipole correction = 0.000000 -0.000000 0.002111 Ry/Bohr/e
siesta: 22 -117981.0635 -117981.0610 -117981.1352 0.0011 -5.1139
Dipole moment in unit cell = -0.0000 0.0000 -7.6484 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 23 -117981.0634 -117981.0600 -117981.1342 0.0005 -5.1134
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 -117981.0634 -117981.0603 -117981.1344 0.0007 -5.1138
Dipole moment in unit cell = -0.0000 0.0000 -7.6480 D
Electric field for dipole correction = 0.000000 -0.000000 0.002114 Ry/Bohr/e
siesta: 25 -117981.0635 -117981.0611 -117981.1353 0.0005 -5.1129
Dipole moment in unit cell = -0.0000 0.0000 -7.6458 D
Electric field for dipole correction = 0.000000 -0.000000 0.002113 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0621
siesta: Atomic forces (eV/Ang):
1 -0.174901 -0.270681 -0.151657
2 0.088764 0.446821 -0.016557
3 -0.164031 0.185913 -0.074267
4 0.268453 -0.068500 -0.095954
5 0.311651 0.138662 -0.097534
6 0.103561 -0.034291 -0.021461
7 0.064033 -0.003714 -0.067980
8 0.120304 -0.006203 -0.057652
9 -0.859070 -0.659366 -0.366205
10 -0.257340 0.119699 -0.003355
11 -0.182225 -0.100362 -0.019362
12 0.015816 -0.044525 -0.234755
13 -0.258239 0.076214 0.023357
14 0.150732 -0.016196 -0.022631
15 0.180675 0.134536 -0.029942
16 -0.114941 0.025799 0.021647
17 0.114179 0.243646 0.428730
18 0.029647 -0.291214 -0.127491
19 0.143300 0.023230 0.132847
20 -0.132770 0.104953 0.528948
21 -0.019674 0.327702 0.120854
22 0.006473 0.169901 0.036731
23 -0.071606 -0.061987 -0.069506
24 0.002281 -0.070688 -0.085963
25 0.102377 -0.045911 0.010576
26 -0.018504 0.063196 0.075627
27 0.154903 0.058467 0.076845
28 0.015557 0.051548 0.057273
29 -0.172474 -0.001560 -0.191546
30 0.033209 0.083435 0.132475
31 0.029505 -0.004121 0.078227
32 -0.069833 0.053866 -0.284118
33 -0.013930 -0.042869 0.079527
34 0.139917 0.005019 0.000947
35 -0.008706 -0.048960 0.028270
36 0.136994 -0.079028 0.103749
37 -0.089655 0.021582 0.100410
38 -0.030034 0.021155 0.069557
39 -0.093927 0.075210 0.072081
40 0.000238 0.051368 0.052863
41 0.115254 -0.034332 -0.148354
42 -0.007906 -0.024168 0.050698
43 -0.012600 -0.016021 0.076190
44 0.003816 0.054831 -0.023785
45 -0.007953 -0.074506 -0.090970
46 -0.051514 -0.042158 0.255218
47 0.050783 -0.067150 0.067824
48 -0.029423 -0.074254 0.181723
49 -0.002877 0.008939 0.453310
50 -0.001391 -0.059035 0.238763
51 0.012593 -0.003359 0.076368
52 0.055544 -0.061682 0.298034
53 -0.000715 0.027426 0.169758
54 -0.055669 -0.070009 0.314574
55 -0.032908 0.078546 0.547091
56 -0.006536 -0.028364 0.166352
57 0.025057 0.076298 0.454930
58 -0.057829 -0.019457 -0.025183
59 0.000119 0.040308 0.183251
60 0.023384 0.003580 -0.084173
61 -0.010481 0.034607 0.117150
62 -0.020316 -0.038945 -0.065592
63 0.065840 0.014177 0.059584
64 0.026176 -0.025217 -0.047347
65 -0.047234 0.009508 0.069621
66 -0.020538 -0.018310 0.019081
67 0.000912 -0.051975 -0.116329
68 -0.001100 0.076835 -0.142460
69 -0.020170 -0.098985 -0.111717
70 -0.010716 0.067439 -0.081697
71 0.020184 -0.093451 -0.114752
72 0.017480 0.069980 -0.077920
73 0.001281 -0.000339 -0.051309
74 -0.001747 0.012099 -0.002106
75 -0.004995 0.001531 -0.033488
76 -0.001109 0.014652 0.008559
77 0.008323 0.001244 -0.038246
78 0.004672 0.014264 0.006046
79 0.000537 0.010355 0.022789
80 0.000110 -0.018184 0.021442
81 0.002991 0.018226 0.002969
82 0.004918 -0.015976 0.018629
83 -0.000614 0.016946 0.008683
84 -0.002499 -0.018277 0.026251
85 -0.004079 0.030919 0.098826
86 -0.002493 0.042026 0.072520
87 -0.002306 0.034404 0.093017
88 -0.001997 0.042488 0.072369
89 0.004290 0.029450 0.105749
90 0.001509 0.040314 0.079243
91 -0.004388 -0.028112 -0.105674
92 -0.001931 -0.009199 -0.109929
93 0.000303 -0.029327 -0.108293
94 0.001116 -0.007078 -0.107202
95 0.003081 -0.028955 -0.113110
96 0.000150 -0.004451 -0.106801
97 0.000211 0.023763 0.155115
98 0.000646 0.019569 0.161635
99 0.000977 0.023799 0.153432
100 0.000995 0.020255 0.161407
101 -0.000754 0.022557 0.153147
102 -0.000317 0.019869 0.161415
103 0.002196 -0.014884 0.016116
104 0.002099 -0.021494 0.015700
105 -0.002280 -0.014688 0.016046
106 -0.001380 -0.019950 0.014555
107 0.000463 -0.013358 0.017784
108 0.000425 -0.019211 0.017955
109 0.001077 -0.169782 -0.168235
110 0.000756 -0.169497 -0.172754
111 -0.001048 -0.168900 -0.168454
112 -0.000526 -0.168702 -0.172659
113 -0.001018 -0.168046 -0.168475
114 -0.001101 -0.170073 -0.172591
115 -0.001423 0.067073 -0.202773
116 -0.001755 0.072136 -0.203768
117 0.000470 0.066830 -0.201535
118 -0.000073 0.070170 -0.204656
119 0.000669 0.064798 -0.204488
120 0.000028 0.071384 -0.203539
121 -0.000472 0.067706 -0.342082
122 -0.000378 0.066059 -0.338607
123 0.000014 0.068725 -0.336858
124 0.000302 0.066931 -0.335481
125 0.000291 0.067173 -0.349938
126 0.000234 0.064676 -0.349924
127 -0.000071 -0.029904 -0.205564
128 -0.000010 -0.030640 -0.207762
129 0.000032 -0.030737 -0.210494
130 -0.000027 -0.031115 -0.209955
131 0.000045 -0.028757 -0.197250
132 -0.000036 -0.029028 -0.196159
133 1.118840 0.500754 0.238349
----------------------------------------
Tot 0.623201 0.587322 -1.497569
----------------------------------------
Max 1.118840
Res 0.145538 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.118840 constrained
Stress-tensor-Voigt (kbar): -19.72 -18.90 -9.96 -0.27 -0.53 -0.38
(Free)E + p*V (eV/cell) -117927.5531
Target enthalpy (eV/cell) -117981.1363
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 1.814 -0.018 1.730 1.744 1.724 -0.094 -0.084 -0.097
0.007 0.004 0.004 0.006 0.007
2 6.750 1.847 -0.027 1.665 1.904 1.619 -0.079 -0.138 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.737 1.847 -0.026 1.644 1.892 1.640 -0.075 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
4 6.747 1.864 -0.033 1.637 1.863 1.665 -0.077 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.735 1.847 -0.026 1.640 1.893 1.639 -0.074 -0.136 -0.076
0.006 0.006 0.003 0.006 0.006
6 6.744 1.865 -0.032 1.626 1.861 1.672 -0.075 -0.130 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.752 1.848 -0.028 1.628 1.909 1.658 -0.075 -0.140 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.731 1.848 -0.025 1.626 1.886 1.651 -0.075 -0.134 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.776 1.818 -0.023 1.741 1.742 1.757 -0.098 -0.083 -0.108
0.007 0.004 0.003 0.006 0.008
10 6.752 1.847 -0.027 1.666 1.902 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.863 -0.032 1.656 1.877 1.633 -0.070 -0.133 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.761 1.813 -0.020 1.740 1.744 1.738 -0.104 -0.086 -0.093
0.008 0.007 0.004 0.004 0.006
25 6.793 1.858 -0.040 1.759 1.737 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.040 1.747 1.756 1.746 -0.099 -0.108 -0.099
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.760 1.743 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.837 1.860 -0.047 1.788 1.749 1.773 -0.112 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.793 1.858 -0.039 1.752 1.742 1.753 -0.099 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.794 1.859 -0.040 1.749 1.757 1.741 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.831 1.860 -0.047 1.779 1.742 1.780 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.793 1.859 -0.040 1.749 1.756 1.740 -0.099 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.823 1.860 -0.045 1.776 1.741 1.773 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.796 1.860 -0.041 1.751 1.749 1.749 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
36 6.790 1.859 -0.040 1.740 1.755 1.743 -0.098 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 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
50 6.819 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 6.830 1.854 -0.042 1.772 1.761 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.827 1.854 -0.042 1.770 1.760 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 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
56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.044 1.769 1.761 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.766 1.762 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.771 1.763 1.773 -0.107 -0.106 -0.107
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 1.764 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 1.767 -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 1.855 -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 -0.041 1.766 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 -0.041 1.766 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 1.786 -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 11.167 0.371 0.219 1.969 1.979 1.970 1.981 1.963 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.214
14 11.133 0.305 0.262 1.955 1.972 1.964 1.972 1.947 0.011
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.164 0.371 0.217 1.970 1.979 1.970 1.981 1.963 0.009
0.007 0.009 0.006 0.009 0.230 0.229 0.214
16 11.139 0.307 0.261 1.957 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.010 0.232 0.237 0.236
17 11.148 0.307 0.291 1.979 1.967 1.968 1.982 1.968 0.007
0.008 0.009 0.006 0.004 0.224 0.229 0.199
18 11.146 0.327 0.242 1.955 1.981 1.968 1.975 1.968 0.008
0.007 0.010 0.008 0.009 0.208 0.235 0.244
19 11.145 0.325 0.249 1.948 1.974 1.966 1.976 1.961 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.230
20 11.148 0.290 0.302 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.214 0.228 0.219
21 11.147 0.327 0.248 1.949 1.974 1.966 1.976 1.961 0.010
0.009 0.011 0.008 0.010 0.235 0.235 0.230
22 11.156 0.301 0.298 1.973 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.207 0.230 0.223
23 11.142 0.333 0.243 1.958 1.975 1.962 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.231
24 11.162 0.329 0.251 1.963 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.236
37 11.200 0.386 0.211 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.181 0.363 0.221 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.231
39 11.168 0.338 0.233 1.976 1.980 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.229 0.227 0.231
40 11.190 0.375 0.216 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.165 0.328 0.239 1.975 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.191 0.374 0.216 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.226 0.231
43 11.197 0.387 0.210 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.183 0.338 0.240 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.233
45 11.180 0.344 0.235 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.227 0.229 0.237
46 11.167 0.329 0.240 1.976 1.978 1.972 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.193 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.182 0.337 0.240 1.975 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.233
61 11.168 0.329 0.237 1.976 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 0.231 0.232 0.232
63 11.169 0.327 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 0.233
64 11.164 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
65 11.169 0.327 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 0.233
66 11.160 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.231
67 11.168 0.336 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
68 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
69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 11.172 0.341 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 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.228 0.231
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 0.006
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 0.232 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 0.005 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 0.005 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 0.005 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 0.229 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 0.200 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 2.035 0.484 0.037 0.205 0.236 0.208 0.115 0.072 0.108
0.142 0.108 0.070 0.109 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1361 MB
siesta: ==============================
Begin CG move = 40
==============================
outcoor: Atomic coordinates (fractional):
0.46255836 0.43074887 0.38158437 1 1 O
0.48291487 0.91066102 0.37633639 1 2 O
0.98893404 0.16936616 0.37598196 1 3 O
0.97809791 0.67357637 0.37901082 1 4 O
0.64513552 0.16930340 0.37602665 1 5 O
0.65212014 0.67287268 0.37905028 1 6 O
0.81667289 0.42194632 0.37798320 1 7 O
0.81676801 0.92312134 0.37490097 1 8 O
0.16562532 0.43058873 0.37968427 1 9 O
0.15256678 0.91212493 0.37639865 1 10 O
0.31791586 0.16057388 0.37861679 1 11 O
0.31368322 0.65061346 0.38125496 1 12 O
0.65117107 0.33749275 0.36829524 2 13 Zn
0.65275021 0.83658374 0.36614083 2 14 Zn
0.98295871 0.33756197 0.36810355 2 15 Zn
0.98238380 0.83772691 0.36613969 2 16 Zn
0.31794480 0.31170354 0.36176865 2 17 Zn
0.31736882 0.82850505 0.36780993 2 18 Zn
0.48333580 0.07767117 0.36652367 2 19 Zn
0.50251646 0.59757167 0.36160733 2 20 Zn
0.15167616 0.07807008 0.36645289 2 21 Zn
0.12767559 0.60472410 0.36011644 2 22 Zn
0.81749435 0.09034545 0.36603596 2 23 Zn
0.81594157 0.58817541 0.36744271 2 24 Zn
0.64822932 0.33233335 0.32471592 1 25 O
0.65061397 0.82789263 0.32266991 1 26 O
0.98552624 0.33249453 0.32455329 1 27 O
0.98452729 0.82793728 0.32280005 1 28 O
0.31791382 0.33003551 0.32172177 1 29 O
0.31735183 0.82517937 0.32429537 1 30 O
0.48320700 0.08064692 0.32255631 1 31 O
0.48203148 0.58083059 0.32165307 1 32 O
0.15178625 0.08084983 0.32253609 1 33 O
0.14832334 0.58216060 0.32018494 1 34 O
0.81772550 0.08206013 0.32245309 1 35 O
0.81434611 0.58010070 0.32330337 1 36 O
0.81739524 0.41209144 0.30984149 2 37 Zn
0.81765400 0.91333693 0.30952583 2 38 Zn
0.14943409 0.41185202 0.30886658 2 39 Zn
0.15168304 0.91226163 0.30967709 2 40 Zn
0.48567546 0.41235465 0.30894360 2 41 Zn
0.48344481 0.91242197 0.30970326 2 42 Zn
0.65042953 0.16475499 0.30922835 2 43 Zn
0.65204693 0.66310009 0.30771561 2 44 Zn
0.31763389 0.16133806 0.30770823 2 45 Zn
0.31771979 0.66544805 0.30715979 2 46 Zn
0.98472766 0.16536987 0.30923623 2 47 Zn
0.97462989 0.66396344 0.30747040 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
0.31016393 0.50216208 0.39222098 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 -7.0676 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 -117981.1629 -117981.2727 -117981.3468 0.1449 -5.0669
Dipole moment in unit cell = -0.0000 0.0000 -14.2200 D
Electric field for dipole correction = 0.000000 -0.000000 0.003930 Ry/Bohr/e
siesta: 2 -117987.6488 -117980.3914 -117980.4758 1.7543 -3.3930
Dipole moment in unit cell = -0.0000 0.0000 -7.4162 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 3 -117981.1463 -117981.2569 -117981.2961 0.0493 -5.0501
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: 4 -117981.1456 -117981.2552 -117981.3281 0.0497 -5.0520
Dipole moment in unit cell = -0.0000 0.0000 -7.3682 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 5 -117981.1379 -117981.2437 -117981.3165 0.0361 -5.0721
Dipole moment in unit cell = -0.0000 0.0000 -7.3335 D
Electric field for dipole correction = 0.000000 -0.000000 0.002027 Ry/Bohr/e
siesta: 6 -117981.1337 -117981.2316 -117981.3053 0.0224 -5.0870
Dipole moment in unit cell = -0.0000 0.0000 -7.4364 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 7 -117981.1327 -117981.2022 -117981.2778 0.0209 -5.0959
Dipole moment in unit cell = -0.0000 0.0000 -7.4390 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 8 -117981.1318 -117981.1949 -117981.2693 0.0319 -5.0982
Dipole moment in unit cell = -0.0000 0.0000 -7.5082 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 9 -117981.1328 -117981.1611 -117981.2365 0.0294 -5.1041
Dipole moment in unit cell = -0.0000 0.0000 -7.4789 D
Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e
siesta: 10 -117981.1309 -117981.1527 -117981.2268 0.0269 -5.1075
Dipole moment in unit cell = -0.0000 0.0000 -7.5793 D
Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e
siesta: 11 -117981.1286 -117981.1391 -117981.2151 0.0094 -5.0950
Dipole moment in unit cell = -0.0000 0.0000 -7.5834 D
Electric field for dipole correction = 0.000000 -0.000000 0.002096 Ry/Bohr/e
siesta: 12 -117981.1288 -117981.1349 -117981.2104 0.0080 -5.0964
Dipole moment in unit cell = -0.0000 0.0000 -7.5485 D
Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e
siesta: 13 -117981.1282 -117981.1291 -117981.2044 0.0040 -5.0971
Dipole moment in unit cell = -0.0000 0.0000 -7.5487 D
Electric field for dipole correction = 0.000000 -0.000000 0.002086 Ry/Bohr/e
siesta: 14 -117981.1282 -117981.1271 -117981.2027 0.0039 -5.0945
Dipole moment in unit cell = -0.0000 0.0000 -7.5025 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 15 -117981.1283 -117981.1234 -117981.1988 0.0022 -5.0919
Dipole moment in unit cell = -0.0000 0.0000 -7.4824 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 16 -117981.1284 -117981.1228 -117981.1979 0.0060 -5.0924
Dipole moment in unit cell = -0.0000 0.0000 -7.4663 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: 17 -117981.1284 -117981.1231 -117981.1983 0.0055 -5.0926
Dipole moment in unit cell = -0.0000 0.0000 -7.4700 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: 18 -117981.1283 -117981.1231 -117981.1984 0.0017 -5.0920
Dipole moment in unit cell = -0.0000 0.0000 -7.4630 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 19 -117981.1284 -117981.1246 -117981.1999 0.0021 -5.0915
Dipole moment in unit cell = -0.0000 0.0000 -7.4629 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 20 -117981.1283 -117981.1250 -117981.2004 0.0011 -5.0910
Dipole moment in unit cell = -0.0000 0.0000 -7.4663 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: 21 -117981.1283 -117981.1248 -117981.2003 0.0007 -5.0905
Dipole moment in unit cell = -0.0000 0.0000 -7.4667 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: 22 -117981.1283 -117981.1247 -117981.2001 0.0006 -5.0905
Dipole moment in unit cell = -0.0000 0.0000 -7.4699 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: 23 -117981.1283 -117981.1250 -117981.2004 0.0005 -5.0908
Dipole moment in unit cell = -0.0000 0.0000 -7.4701 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1251
siesta: Atomic forces (eV/Ang):
1 -0.123366 -0.102971 -0.081109
2 0.031127 0.205316 -0.002747
3 -0.058603 0.045735 -0.057524
4 0.085917 0.000074 -0.037241
5 0.131823 0.044801 -0.065112
6 0.032383 -0.013380 -0.030998
7 0.009795 -0.047734 0.006307
8 0.063396 -0.015123 -0.030848
9 -0.230410 -0.225137 -0.100805
10 -0.113120 0.012104 -0.003555
11 -0.064850 -0.166130 -0.047150
12 0.008653 -0.014362 -0.110710
13 -0.090688 0.027208 0.002646
14 0.049818 0.014113 -0.030035
15 0.107536 0.067236 -0.005917
16 -0.062132 -0.024840 0.027310
17 0.011930 -0.252967 0.101513
18 0.021165 -0.064430 -0.018234
19 0.115756 0.110517 0.076060
20 0.241406 -0.037988 0.102009
21 -0.072281 0.215524 0.058110
22 0.114496 0.024668 -0.090900
23 -0.032520 -0.016725 -0.030822
24 0.036455 -0.049730 0.161634
25 0.046096 -0.030842 0.000629
26 -0.005850 0.023532 0.036551
27 0.062721 0.005466 0.016244
28 -0.005192 0.036837 0.032989
29 -0.061571 -0.008566 -0.125100
30 0.017086 0.071418 0.039392
31 0.020528 -0.009345 0.043824
32 0.024558 -0.012992 -0.159610
33 -0.003042 -0.022168 0.037802
34 0.088909 0.032513 0.050319
35 -0.015262 -0.012128 -0.021554
36 0.047430 -0.037686 0.080924
37 -0.036166 0.007645 0.029865
38 -0.007367 0.007375 0.044494
39 -0.054539 0.057163 0.013058
40 0.015415 0.013035 0.006390
41 0.053243 -0.024215 -0.086966
42 -0.015278 -0.017595 0.010261
43 -0.003459 -0.018436 0.031346
44 0.007813 0.029523 -0.015278
45 0.002423 -0.037178 -0.027309
46 -0.107956 -0.038014 0.153561
47 0.015830 -0.031743 0.039901
48 0.021596 -0.054349 0.094301
49 -0.006154 0.000156 0.474082
50 0.000446 -0.057255 0.234280
51 0.014476 -0.005220 0.092263
52 0.060441 -0.059959 0.334669
53 -0.001744 0.032866 0.155852
54 -0.061245 -0.069698 0.337595
55 -0.030591 0.077672 0.555896
56 -0.013020 -0.035076 0.200815
57 0.023567 0.072275 0.467300
58 -0.053451 -0.016136 -0.014309
59 0.000141 0.045409 0.154442
60 0.029567 0.004380 -0.038825
61 -0.012387 0.034726 0.113424
62 -0.015574 -0.042426 -0.055103
63 0.072053 0.008756 0.059018
64 0.024333 -0.013610 -0.054997
65 -0.051473 0.002660 0.065403
66 -0.021622 -0.019133 0.024591
67 -0.013353 -0.045216 -0.119106
68 -0.002433 0.073275 -0.139607
69 -0.020761 -0.090026 -0.106443
70 -0.006969 0.062482 -0.079273
71 0.035112 -0.094453 -0.114920
72 0.014612 0.068640 -0.074448
73 0.001340 -0.000446 -0.050570
74 -0.002514 0.012585 -0.004162
75 -0.005747 0.002505 -0.032096
76 -0.000719 0.012863 0.009034
77 0.009021 0.002345 -0.036625
78 0.005328 0.014262 0.002749
79 0.002469 0.009326 0.025221
80 0.000309 -0.017733 0.019678
81 0.003135 0.016723 0.000788
82 0.004443 -0.014931 0.017583
83 -0.002885 0.016745 0.009405
84 -0.002378 -0.018010 0.026565
85 -0.004274 0.031931 0.098299
86 -0.002092 0.041535 0.073767
87 -0.002418 0.034084 0.091180
88 -0.003061 0.042654 0.073499
89 0.004614 0.029546 0.105535
90 0.002188 0.040008 0.079502
91 -0.005692 -0.026960 -0.104741
92 -0.001822 -0.010218 -0.109643
93 0.001176 -0.028759 -0.107330
94 0.001593 -0.007574 -0.107463
95 0.003527 -0.028453 -0.114504
96 -0.000413 -0.005269 -0.106756
97 0.000250 0.023854 0.155496
98 0.000898 0.019550 0.161351
99 0.001025 0.023604 0.153384
100 0.000922 0.020305 0.160989
101 -0.000821 0.022544 0.153435
102 -0.000463 0.019923 0.161347
103 0.002037 -0.015032 0.016023
104 0.002013 -0.021426 0.015737
105 -0.002327 -0.014814 0.016275
106 -0.001307 -0.019762 0.014605
107 0.000694 -0.013593 0.017743
108 0.000446 -0.019022 0.017901
109 0.001095 -0.169907 -0.168359
110 0.000713 -0.169356 -0.172715
111 -0.001192 -0.169023 -0.168566
112 -0.000601 -0.168624 -0.172412
113 -0.000906 -0.168135 -0.168568
114 -0.000991 -0.170027 -0.172451
115 -0.001446 0.067151 -0.202640
116 -0.001748 0.072077 -0.203670
117 0.000596 0.066931 -0.201584
118 -0.000029 0.070157 -0.204686
119 0.000566 0.064905 -0.204613
120 -0.000043 0.071344 -0.203437
121 -0.000482 0.067644 -0.342184
122 -0.000386 0.066030 -0.338805
123 -0.000017 0.068671 -0.337003
124 0.000275 0.066914 -0.335667
125 0.000311 0.067100 -0.350082
126 0.000273 0.064652 -0.350133
127 -0.000070 -0.029886 -0.205339
128 -0.000008 -0.030605 -0.207556
129 0.000030 -0.030725 -0.210275
130 -0.000031 -0.031083 -0.209742
131 0.000049 -0.028744 -0.197032
132 -0.000029 -0.029000 -0.195949
133 0.442112 0.117743 0.025746
----------------------------------------
Tot 0.732163 -0.488787 -2.004000
----------------------------------------
Max 0.555896
Res 0.102894 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.442112 constrained
Stress-tensor-Voigt (kbar): -19.57 -19.13 -10.10 -0.18 -0.41 -0.18
(Free)E + p*V (eV/cell) -117927.3789
Target enthalpy (eV/cell) -117981.2004
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 1.816 -0.018 1.730 1.739 1.725 -0.093 -0.083 -0.098
0.007 0.004 0.004 0.006 0.008
2 6.749 1.846 -0.027 1.664 1.903 1.621 -0.079 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.736 1.848 -0.026 1.643 1.891 1.639 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.006
4 6.749 1.865 -0.033 1.639 1.861 1.667 -0.077 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.735 1.848 -0.026 1.640 1.894 1.639 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.006
6 6.748 1.862 -0.032 1.631 1.869 1.668 -0.076 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.028 1.629 1.911 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.735 1.847 -0.025 1.628 1.889 1.650 -0.075 -0.134 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.761 1.815 -0.020 1.738 1.739 1.741 -0.095 -0.082 -0.102
0.006 0.004 0.003 0.006 0.008
10 6.751 1.846 -0.027 1.665 1.902 1.625 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.745 1.863 -0.032 1.657 1.878 1.630 -0.070 -0.133 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.767 1.816 -0.022 1.745 1.743 1.741 -0.106 -0.086 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.794 1.858 -0.040 1.760 1.737 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.757 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.761 1.743 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.799 1.859 -0.041 1.752 1.757 1.748 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.834 1.859 -0.047 1.787 1.748 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.793 1.858 -0.039 1.754 1.739 1.755 -0.100 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.797 1.859 -0.041 1.751 1.758 1.743 -0.100 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
32 6.828 1.859 -0.046 1.778 1.741 1.778 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.797 1.859 -0.041 1.751 1.757 1.743 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.824 1.860 -0.045 1.776 1.741 1.773 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.798 1.860 -0.041 1.752 1.750 1.751 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.796 1.859 -0.041 1.744 1.758 1.746 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.817 1.855 -0.041 1.764 1.753 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.828 1.854 -0.042 1.770 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 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 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.770 1.762 1.772 -0.107 -0.106 -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 1.764 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 1.767 -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 1.855 -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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.766 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 -0.042 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 1.766 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 1.786 -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 11.166 0.371 0.219 1.969 1.979 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.009 0.231 0.231 0.212
14 11.133 0.305 0.261 1.955 1.973 1.963 1.972 1.949 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.159 0.363 0.220 1.969 1.979 1.970 1.981 1.962 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.215
16 11.139 0.307 0.261 1.956 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.010 0.232 0.237 0.236
17 11.148 0.303 0.292 1.979 1.968 1.968 1.982 1.968 0.007
0.008 0.008 0.006 0.004 0.224 0.231 0.201
18 11.148 0.331 0.239 1.956 1.981 1.968 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.207 0.235 0.245
19 11.145 0.326 0.248 1.949 1.974 1.966 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.230
20 11.148 0.292 0.300 1.970 1.978 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.212 0.230 0.219
21 11.147 0.326 0.247 1.950 1.974 1.965 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.235 0.235 0.230
22 11.156 0.297 0.302 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.208 0.230 0.222
23 11.137 0.327 0.245 1.956 1.974 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.232 0.231
24 11.160 0.324 0.252 1.964 1.973 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.237
37 11.197 0.382 0.212 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.234
38 11.179 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.167 0.335 0.235 1.976 1.980 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.229 0.227 0.231
40 11.190 0.375 0.216 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
41 11.169 0.334 0.236 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.233
42 11.190 0.373 0.217 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.231
43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.183 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.230 0.233
45 11.178 0.344 0.234 1.974 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.227 0.228 0.236
46 11.166 0.328 0.240 1.976 1.978 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.230
47 11.192 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.180 0.334 0.242 1.975 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.233
61 11.168 0.329 0.237 1.976 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 0.231 0.232 0.232
63 11.169 0.327 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 0.233
64 11.165 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
65 11.169 0.327 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 11.160 0.317 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.231
67 11.168 0.336 0.234 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
68 11.176 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 0.230 0.231
69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 11.172 0.341 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 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.228 0.231
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 0.006
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 0.232 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 0.005 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 0.005 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 0.005 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 0.229 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 0.200 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 2.047 0.503 0.035 0.205 0.233 0.211 0.114 0.072 0.111
0.139 0.104 0.072 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 14. Mean atomic displacement = 0.0203
* Maximum dynamic memory allocated = 1365 MB
siesta: ==============================
Begin CG move = 41
==============================
outcoor: Atomic coordinates (fractional):
0.46314926 0.43057035 0.38098386 1 1 O
0.48296732 0.91017228 0.37673621 1 2 O
0.98967124 0.16868011 0.37600457 1 3 O
0.97819058 0.67362156 0.37903772 1 4 O
0.64495602 0.16877585 0.37610552 1 5 O
0.65154561 0.67289913 0.37945185 1 6 O
0.81692751 0.42103412 0.37840916 1 7 O
0.81701406 0.92306204 0.37498299 1 8 O
0.16612650 0.42916469 0.37948075 1 9 O
0.15216330 0.91068006 0.37677159 1 10 O
0.31785248 0.15804746 0.37871611 1 11 O
0.31444055 0.65012837 0.38104595 1 12 O
0.65119318 0.33712657 0.36840657 2 13 Zn
0.65288222 0.83658391 0.36633310 2 14 Zn
0.98349561 0.33737199 0.36818735 2 15 Zn
0.98199865 0.83741924 0.36619284 2 16 Zn
0.31761594 0.30745749 0.36159000 2 17 Zn
0.31758005 0.82812458 0.36787880 2 18 Zn
0.48412980 0.07714328 0.36698703 2 19 Zn
0.50671996 0.59660155 0.36124975 2 20 Zn
0.15116926 0.07759517 0.36687188 2 21 Zn
0.12877001 0.60448952 0.35998173 2 22 Zn
0.81735608 0.09074654 0.36615026 2 23 Zn
0.81571716 0.58770962 0.36828176 2 24 Zn
0.64852451 0.33216597 0.32478083 1 25 O
0.65059461 0.82784709 0.32279637 1 26 O
0.98552871 0.33243978 0.32454334 1 27 O
0.98436822 0.82813344 0.32283014 1 28 O
0.31791633 0.32990232 0.32148184 1 29 O
0.31736635 0.82587718 0.32421515 1 30 O
0.48337513 0.08039594 0.32271814 1 31 O
0.48243269 0.58063408 0.32123039 1 32 O
0.15174775 0.08071688 0.32264878 1 33 O
0.14839307 0.58242516 0.32024287 1 34 O
0.81754634 0.08234476 0.32241655 1 35 O
0.81384565 0.58005002 0.32361371 1 36 O
0.81718380 0.41232290 0.30981254 2 37 Zn
0.81757531 0.91347857 0.30960064 2 38 Zn
0.14918675 0.41211800 0.30882824 2 39 Zn
0.15172066 0.91231409 0.30961261 2 40 Zn
0.48610687 0.41216997 0.30888981 2 41 Zn
0.48347836 0.91233106 0.30967249 2 42 Zn
0.65028313 0.16470273 0.30924634 2 43 Zn
0.65231321 0.66331614 0.30763979 2 44 Zn
0.31773559 0.16095142 0.30774693 2 45 Zn
0.31661956 0.66566465 0.30729982 2 46 Zn
0.98481240 0.16539967 0.30928339 2 47 Zn
0.97446186 0.66357858 0.30756741 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
0.31379341 0.50186242 0.39173260 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 -7.3546 D
Electric field for dipole correction = 0.000000 -0.000000 0.002033 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1497 -117981.0319 -117981.1073 0.0533 -5.1101
Dipole moment in unit cell = -0.0000 0.0000 -12.4077 D
Electric field for dipole correction = 0.000000 -0.000000 0.003430 Ry/Bohr/e
siesta: 2 -117983.4311 -117980.8676 -117980.9471 1.5300 -3.9602
Dipole moment in unit cell = -0.0000 0.0000 -7.5677 D
Electric field for dipole correction = 0.000000 -0.000000 0.002092 Ry/Bohr/e
siesta: 3 -117981.1450 -117981.0339 -117981.0811 0.0256 -5.0911
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: 4 -117981.1457 -117981.0356 -117981.1094 0.0248 -5.0844
Dipole moment in unit cell = -0.0000 0.0000 -7.5810 D
Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e
siesta: 5 -117981.1438 -117981.0392 -117981.1120 0.0237 -5.0896
Dipole moment in unit cell = -0.0000 0.0000 -7.4844 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 6 -117981.1415 -117981.0516 -117981.1251 0.0207 -5.0988
Dipole moment in unit cell = -0.0000 0.0000 -7.5791 D
Electric field for dipole correction = 0.000000 -0.000000 0.002095 Ry/Bohr/e
siesta: 7 -117981.1415 -117981.0704 -117981.1461 0.0157 -5.0871
Dipole moment in unit cell = -0.0000 0.0000 -7.5538 D
Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e
siesta: 8 -117981.1422 -117981.1015 -117981.1751 0.0110 -5.0867
Dipole moment in unit cell = -0.0000 0.0000 -7.5597 D
Electric field for dipole correction = 0.000000 -0.000000 0.002090 Ry/Bohr/e
siesta: 9 -117981.1418 -117981.1162 -117981.1902 0.0056 -5.0852
Dipole moment in unit cell = -0.0000 0.0000 -7.5033 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 10 -117981.1404 -117981.1218 -117981.1961 0.0067 -5.0914
Dipole moment in unit cell = -0.0000 0.0000 -7.4886 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 11 -117981.1399 -117981.1283 -117981.2037 0.0026 -5.0960
Dipole moment in unit cell = -0.0000 0.0000 -7.4956 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 12 -117981.1399 -117981.1292 -117981.2043 0.0045 -5.0956
Dipole moment in unit cell = -0.0000 0.0000 -7.4969 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 13 -117981.1394 -117981.1319 -117981.2069 0.0028 -5.0959
Dipole moment in unit cell = -0.0000 0.0000 -7.5061 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 14 -117981.1393 -117981.1324 -117981.2077 0.0027 -5.0950
Dipole moment in unit cell = -0.0000 0.0000 -7.5156 D
Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e
siesta: 15 -117981.1392 -117981.1346 -117981.2098 0.0021 -5.0942
Dipole moment in unit cell = -0.0000 0.0000 -7.5173 D
Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e
siesta: 16 -117981.1392 -117981.1352 -117981.2103 0.0020 -5.0942
Dipole moment in unit cell = -0.0000 0.0000 -7.5122 D
Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e
siesta: 17 -117981.1391 -117981.1360 -117981.2111 0.0011 -5.0950
Dipole moment in unit cell = -0.0000 0.0000 -7.5102 D
Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e
siesta: 18 -117981.1391 -117981.1362 -117981.2115 0.0012 -5.0953
Dipole moment in unit cell = -0.0000 0.0000 -7.5085 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 19 -117981.1391 -117981.1371 -117981.2124 0.0006 -5.0959
Dipole moment in unit cell = -0.0000 0.0000 -7.5045 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 20 -117981.1392 -117981.1372 -117981.2125 0.0005 -5.0964
Dipole moment in unit cell = -0.0000 0.0000 -7.5043 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1372
siesta: Atomic forces (eV/Ang):
1 0.219123 -0.345773 -0.187974
2 0.030236 0.188841 -0.033735
3 -0.198141 0.161972 -0.035041
4 0.234359 -0.102916 -0.090442
5 0.198595 0.142645 -0.032400
6 0.175695 0.062305 0.088307
7 -0.002687 -0.035812 -0.053840
8 0.024550 0.040506 -0.027512
9 0.214896 0.043203 0.007595
10 -0.056183 0.139091 -0.054561
11 -0.029660 -0.135923 0.084142
12 0.085228 0.023132 -0.201462
13 -0.059083 0.073754 0.000810
14 0.016770 0.009981 -0.020633
15 0.068875 0.077286 -0.015013
16 -0.029134 0.025292 -0.002864
17 -0.024062 0.430411 0.060972
18 0.006289 0.003181 -0.042135
19 0.037212 0.030255 0.100727
20 -0.260554 0.053443 0.030419
21 -0.027508 0.005563 0.099195
22 -0.047609 0.051637 0.151435
23 0.028077 -0.071451 -0.080831
24 0.076408 -0.020461 -0.097787
25 0.035064 -0.025548 0.020790
26 -0.012569 0.029716 0.051128
27 0.043266 0.034429 0.034078
28 0.022600 -0.005924 0.024371
29 -0.060414 -0.018388 0.021600
30 0.011052 0.021103 0.102667
31 0.006704 0.003982 0.056010
32 -0.022136 0.048266 0.004888
33 -0.000200 -0.021647 0.062456
34 0.044524 -0.017705 -0.057343
35 0.009590 -0.032533 0.021703
36 0.067422 -0.021854 0.077506
37 0.004235 -0.004398 0.073229
38 -0.014692 0.005207 0.015073
39 -0.029017 -0.009275 0.039778
40 -0.026202 0.029664 0.044130
41 0.027678 -0.052542 -0.065900
42 0.019896 0.020616 0.030751
43 -0.016592 -0.023839 0.026583
44 0.043613 0.018708 0.003006
45 -0.003295 -0.033756 -0.047946
46 0.114941 0.002459 0.025123
47 0.022948 -0.041847 0.026235
48 -0.036450 -0.001596 0.074174
49 -0.005699 0.007547 0.471109
50 -0.002387 -0.060820 0.252967
51 0.005720 0.004836 0.078826
52 0.058387 -0.057767 0.316017
53 0.007509 0.021322 0.113417
54 -0.057323 -0.066757 0.329530
55 -0.035148 0.078627 0.554322
56 0.001522 -0.026608 0.168131
57 0.026305 0.072258 0.467675
58 -0.058069 -0.023443 0.034137
59 0.001477 0.031425 0.158204
60 0.019805 0.008686 0.001133
61 -0.010276 0.034528 0.122346
62 -0.014943 -0.037734 -0.058418
63 0.070509 0.013759 0.060569
64 0.012801 -0.012830 -0.034114
65 -0.052017 0.010577 0.068417
66 -0.012352 -0.012791 0.022185
67 -0.007636 -0.047406 -0.105976
68 -0.000565 0.059807 -0.136121
69 -0.018639 -0.097336 -0.103535
70 -0.013230 0.061921 -0.073358
71 0.027088 -0.096563 -0.115684
72 0.019639 0.070395 -0.075295
73 0.001072 -0.000385 -0.053872
74 -0.002405 0.012130 -0.004932
75 -0.005394 0.001803 -0.034510
76 0.000797 0.013091 0.005036
77 0.008851 0.001286 -0.039105
78 0.003529 0.013484 -0.001491
79 0.001441 0.008871 0.022583
80 0.000151 -0.015541 0.017369
81 0.002652 0.017298 -0.000096
82 0.004974 -0.014993 0.016490
83 -0.001299 0.016599 0.006852
84 -0.002680 -0.017839 0.024581
85 -0.004465 0.031602 0.100067
86 -0.001146 0.040912 0.074940
87 -0.002293 0.034350 0.093049
88 -0.003135 0.042012 0.076847
89 0.004686 0.029704 0.106972
90 0.001362 0.039723 0.080500
91 -0.005190 -0.026115 -0.103699
92 -0.001403 -0.010295 -0.109126
93 0.000787 -0.028905 -0.106849
94 0.001347 -0.007266 -0.105997
95 0.003420 -0.027906 -0.112455
96 -0.000592 -0.005296 -0.105940
97 0.000251 0.023812 0.155096
98 0.000908 0.019646 0.160545
99 0.001051 0.023684 0.153045
100 0.000741 0.020399 0.160386
101 -0.000828 0.022536 0.152902
102 -0.000279 0.019968 0.160766
103 0.002087 -0.014993 0.015535
104 0.002041 -0.021287 0.015384
105 -0.002295 -0.014900 0.015683
106 -0.001273 -0.019604 0.014074
107 0.000619 -0.013712 0.017073
108 0.000360 -0.018870 0.017465
109 0.001105 -0.170065 -0.168289
110 0.000595 -0.169416 -0.172463
111 -0.001158 -0.169153 -0.168542
112 -0.000526 -0.168695 -0.172109
113 -0.000963 -0.168234 -0.168447
114 -0.000958 -0.170069 -0.172315
115 -0.001366 0.067348 -0.202654
116 -0.001693 0.071950 -0.203674
117 0.000533 0.067059 -0.201504
118 -0.000095 0.070073 -0.204650
119 0.000539 0.065116 -0.204555
120 -0.000035 0.071198 -0.203349
121 -0.000473 0.067654 -0.342183
122 -0.000349 0.066096 -0.338841
123 -0.000003 0.068656 -0.336983
124 0.000270 0.066988 -0.335715
125 0.000314 0.067075 -0.350083
126 0.000250 0.064737 -0.350171
127 -0.000073 -0.029898 -0.205390
128 -0.000001 -0.030608 -0.207606
129 0.000033 -0.030733 -0.210324
130 -0.000035 -0.031080 -0.209799
131 0.000047 -0.028758 -0.197080
132 -0.000033 -0.028997 -0.195998
133 -0.354058 -0.059511 -0.061130
----------------------------------------
Tot 0.546458 0.422837 -1.870742
----------------------------------------
Max 0.554322
Res 0.105230 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.430411 constrained
Stress-tensor-Voigt (kbar): -19.66 -19.04 -9.79 -0.13 -0.40 -0.10
(Free)E + p*V (eV/cell) -117927.7287
Target enthalpy (eV/cell) -117981.2125
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 1.816 -0.020 1.734 1.742 1.738 -0.096 -0.083 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.664 1.903 1.620 -0.078 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.644 1.893 1.641 -0.075 -0.137 -0.076
0.006 0.006 0.003 0.006 0.006
4 6.748 1.864 -0.033 1.636 1.864 1.667 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.740 1.847 -0.026 1.642 1.897 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.751 1.863 -0.033 1.632 1.866 1.671 -0.076 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.753 1.848 -0.028 1.628 1.910 1.658 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.735 1.847 -0.025 1.628 1.889 1.650 -0.075 -0.134 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.749 1.812 -0.017 1.731 1.742 1.727 -0.094 -0.083 -0.098
0.006 0.004 0.003 0.006 0.007
10 6.747 1.847 -0.027 1.664 1.899 1.622 -0.078 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.752 1.862 -0.033 1.658 1.879 1.636 -0.070 -0.133 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.766 1.815 -0.021 1.745 1.744 1.740 -0.106 -0.086 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.793 1.858 -0.040 1.760 1.737 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.040 1.749 1.756 1.746 -0.100 -0.108 -0.100
0.006 0.007 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.759 1.743 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.833 1.859 -0.047 1.785 1.749 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.794 1.858 -0.040 1.753 1.741 1.754 -0.099 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.794 1.859 -0.040 1.749 1.757 1.741 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.827 1.859 -0.046 1.777 1.742 1.777 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.794 1.859 -0.040 1.750 1.756 1.741 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.828 1.860 -0.046 1.778 1.743 1.774 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.798 1.860 -0.041 1.752 1.751 1.750 -0.100 -0.108 -0.098
0.007 0.008 0.005 0.008 0.006
36 6.790 1.859 -0.040 1.740 1.756 1.744 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.817 1.855 -0.041 1.764 1.753 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.772 1.761 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 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
56 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.766 1.762 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 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 1.764 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 1.767 -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 -0.106 -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 1.855 -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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 11.167 0.371 0.219 1.970 1.979 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.231 0.213
14 11.134 0.306 0.261 1.955 1.973 1.964 1.972 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
15 11.160 0.364 0.218 1.970 1.979 1.970 1.981 1.962 0.009
0.007 0.009 0.006 0.009 0.230 0.230 0.216
16 11.137 0.304 0.263 1.956 1.973 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.236
17 11.151 0.309 0.290 1.979 1.967 1.969 1.982 1.967 0.007
0.008 0.009 0.006 0.004 0.223 0.231 0.200
18 11.149 0.333 0.238 1.956 1.981 1.968 1.976 1.969 0.008
0.007 0.010 0.008 0.009 0.207 0.234 0.245
19 11.143 0.322 0.250 1.949 1.974 1.965 1.976 1.961 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.230
20 11.150 0.292 0.303 1.970 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.212 0.230 0.218
21 11.145 0.324 0.249 1.950 1.974 1.965 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.230
22 11.155 0.298 0.300 1.973 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.208 0.229 0.222
23 11.138 0.328 0.245 1.957 1.975 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.231
24 11.161 0.328 0.251 1.964 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.236
37 11.199 0.385 0.211 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.179 0.361 0.222 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.231
39 11.166 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.228 0.227 0.231
40 11.190 0.374 0.216 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.331 0.237 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.190 0.373 0.217 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.184 0.341 0.238 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.180 0.344 0.234 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.166 0.328 0.240 1.976 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.232 0.228 0.230
47 11.193 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.183 0.339 0.239 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 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 11.172 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
63 11.169 0.327 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 0.233
64 11.164 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.169 0.327 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 0.233
66 11.161 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.232
67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
68 11.176 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 0.230 0.231
69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.228 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.229 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 0.200 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 0.500 0.035 0.204 0.235 0.210 0.114 0.072 0.111
0.141 0.107 0.070 0.107 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1368 MB
siesta: ==============================
Begin CG move = 42
==============================
outcoor: Atomic coordinates (fractional):
0.46292792 0.43063722 0.38120880 1 1 O
0.48294767 0.91035535 0.37658645 1 2 O
0.98939510 0.16893709 0.37599610 1 3 O
0.97815587 0.67360464 0.37902764 1 4 O
0.64502326 0.16897346 0.37607597 1 5 O
0.65176081 0.67288922 0.37930143 1 6 O
0.81683214 0.42137581 0.37824960 1 7 O
0.81692190 0.92308425 0.37495226 1 8 O
0.16593877 0.42969810 0.37955699 1 9 O
0.15231444 0.91122127 0.37663189 1 10 O
0.31787622 0.15899380 0.37867891 1 11 O
0.31415687 0.65031007 0.38112424 1 12 O
0.65118490 0.33726373 0.36836487 2 13 Zn
0.65283277 0.83658384 0.36626108 2 14 Zn
0.98329450 0.33744315 0.36815596 2 15 Zn
0.98214292 0.83753448 0.36617293 2 16 Zn
0.31773912 0.30904796 0.36165692 2 17 Zn
0.31750093 0.82826709 0.36785300 2 18 Zn
0.48383239 0.07734101 0.36681346 2 19 Zn
0.50514543 0.59696493 0.36138369 2 20 Zn
0.15135913 0.07777306 0.36671493 2 21 Zn
0.12836007 0.60457739 0.36003219 2 22 Zn
0.81740787 0.09059630 0.36610745 2 23 Zn
0.81580122 0.58788409 0.36796747 2 24 Zn
0.64841394 0.33222867 0.32475652 1 25 O
0.65060186 0.82786415 0.32274900 1 26 O
0.98552778 0.33246029 0.32454707 1 27 O
0.98442781 0.82805996 0.32281887 1 28 O
0.31791539 0.32995221 0.32157171 1 29 O
0.31736091 0.82561579 0.32424520 1 30 O
0.48331215 0.08048995 0.32265752 1 31 O
0.48228241 0.58070769 0.32138871 1 32 O
0.15176217 0.08076668 0.32260657 1 33 O
0.14836695 0.58232606 0.32022117 1 34 O
0.81761345 0.08223814 0.32243024 1 35 O
0.81403311 0.58006900 0.32349747 1 36 O
0.81726300 0.41223620 0.30982338 2 37 Zn
0.81760478 0.91342551 0.30957262 2 38 Zn
0.14927940 0.41201837 0.30884260 2 39 Zn
0.15170657 0.91229444 0.30963676 2 40 Zn
0.48594527 0.41223914 0.30890995 2 41 Zn
0.48346579 0.91236511 0.30968402 2 42 Zn
0.65033797 0.16472231 0.30923960 2 43 Zn
0.65221347 0.66323521 0.30766819 2 44 Zn
0.31769750 0.16109624 0.30773243 2 45 Zn
0.31703168 0.66558352 0.30724737 2 46 Zn
0.98478066 0.16538851 0.30926572 2 47 Zn
0.97452480 0.66372274 0.30753107 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
0.31243389 0.50197467 0.39191553 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 -7.5099 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 -117981.1492 -117981.1836 -117981.2589 0.0224 -5.0909
Dipole moment in unit cell = -0.0000 0.0000 -6.8663 D
Electric field for dipole correction = 0.000000 -0.000000 0.001898 Ry/Bohr/e
siesta: 2 -117981.4825 -117981.1390 -117981.2143 1.0225 -5.0693
Dipole moment in unit cell = -0.0000 0.0000 -7.4865 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 3 -117981.1485 -117981.1823 -117981.2415 0.0217 -5.0935
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: 4 -117981.1485 -117981.1811 -117981.2565 0.0210 -5.0946
Dipole moment in unit cell = -0.0000 0.0000 -7.5084 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 5 -117981.1482 -117981.1750 -117981.2506 0.0176 -5.0919
Dipole moment in unit cell = -0.0000 0.0000 -7.5186 D
Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e
siesta: 6 -117981.1481 -117981.1715 -117981.2466 0.0155 -5.0913
Dipole moment in unit cell = -0.0000 0.0000 -7.4748 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 7 -117981.1479 -117981.1558 -117981.2309 0.0086 -5.0977
Dipole moment in unit cell = -0.0000 0.0000 -7.4821 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 8 -117981.1480 -117981.1520 -117981.2281 0.0039 -5.0972
Dipole moment in unit cell = -0.0000 0.0000 -7.5005 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 9 -117981.1483 -117981.1497 -117981.2254 0.0044 -5.0950
Dipole moment in unit cell = -0.0000 0.0000 -7.4961 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 10 -117981.1480 -117981.1483 -117981.2233 0.0026 -5.0948
Dipole moment in unit cell = -0.0000 0.0000 -7.4989 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 11 -117981.1479 -117981.1481 -117981.2235 0.0029 -5.0943
Dipole moment in unit cell = -0.0000 0.0000 -7.4973 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 12 -117981.1480 -117981.1477 -117981.2230 0.0012 -5.0941
Dipole moment in unit cell = -0.0000 0.0000 -7.4950 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 13 -117981.1479 -117981.1477 -117981.2230 0.0013 -5.0943
Dipole moment in unit cell = -0.0000 0.0000 -7.4927 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: 14 -117981.1479 -117981.1477 -117981.2230 0.0008 -5.0943
Dipole moment in unit cell = -0.0000 0.0000 -7.4920 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: 15 -117981.1479 -117981.1476 -117981.2230 0.0005 -5.0942
Dipole moment in unit cell = -0.0000 0.0000 -7.4894 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1477
siesta: Atomic forces (eV/Ang):
1 0.085471 -0.253282 -0.145017
2 0.030301 0.194736 -0.027176
3 -0.143765 0.118725 -0.043035
4 0.182138 -0.063160 -0.069720
5 0.171604 0.105762 -0.043471
6 0.124138 0.035355 0.045864
7 0.001508 -0.042293 -0.030239
8 0.039752 0.019917 -0.028644
9 0.056695 -0.051714 -0.029410
10 -0.077905 0.092466 -0.040442
11 -0.042597 -0.140423 0.034553
12 0.060496 0.009315 -0.169769
13 -0.070313 0.061129 -0.000626
14 0.027778 0.006606 -0.028627
15 0.085882 0.070739 -0.016922
16 -0.041125 0.008888 0.007417
17 -0.013497 0.255836 0.076879
18 0.012943 -0.021986 -0.036068
19 0.075413 0.060695 0.109625
20 -0.059814 0.020366 0.051943
21 -0.042815 0.079452 0.096896
22 0.015188 0.040855 0.059917
23 0.004301 -0.052685 -0.067909
24 0.055618 -0.031074 -0.046457
25 0.038534 -0.027786 0.012808
26 -0.010782 0.027514 0.045471
27 0.050760 0.023191 0.027424
28 0.013061 0.010319 0.028536
29 -0.060587 -0.013947 -0.033377
30 0.012785 0.039698 0.080242
31 0.011964 -0.001038 0.052622
32 -0.006432 0.026541 -0.053168
33 -0.001567 -0.022023 0.055746
34 0.062928 0.000366 -0.017536
35 0.000460 -0.025450 0.006032
36 0.060287 -0.028043 0.081767
37 -0.011980 0.000988 0.055464
38 -0.013322 0.005962 0.025560
39 -0.038783 0.014144 0.031327
40 -0.008916 0.024468 0.029074
41 0.038108 -0.040805 -0.074954
42 0.007089 0.007901 0.021934
43 -0.009671 -0.020937 0.028090
44 0.028529 0.022334 -0.004224
45 0.000788 -0.034069 -0.040600
46 0.035840 -0.009721 0.067065
47 0.020672 -0.038566 0.031416
48 -0.017597 -0.020927 0.079257
49 -0.006357 0.004550 0.472369
50 -0.001422 -0.059076 0.246388
51 0.010175 0.001224 0.084367
52 0.059217 -0.058641 0.323247
53 0.003438 0.025971 0.129771
54 -0.058780 -0.068388 0.332953
55 -0.033484 0.078491 0.555468
56 -0.004822 -0.029817 0.180285
57 0.025390 0.072271 0.467980
58 -0.055816 -0.020642 0.016399
59 0.000888 0.036975 0.157102
60 0.023855 0.006409 -0.012313
61 -0.011082 0.034514 0.118665
62 -0.014939 -0.039296 -0.057556
63 0.071083 0.011755 0.059524
64 0.017391 -0.013148 -0.042099
65 -0.051793 0.007423 0.066888
66 -0.016309 -0.015078 0.022485
67 -0.009751 -0.046846 -0.111145
68 -0.001426 0.065024 -0.137810
69 -0.019549 -0.094480 -0.104913
70 -0.011000 0.062058 -0.075823
71 0.030139 -0.095725 -0.115803
72 0.018048 0.069781 -0.075388
73 0.001218 -0.000335 -0.052236
74 -0.002659 0.012217 -0.004462
75 -0.005527 0.002136 -0.033355
76 0.000029 0.013066 0.007209
77 0.008879 0.001842 -0.037866
78 0.004601 0.013729 0.000411
79 0.001808 0.009274 0.024153
80 0.000369 -0.016566 0.018563
81 0.002852 0.016885 0.000553
82 0.004850 -0.014989 0.017217
83 -0.001861 0.016687 0.008141
84 -0.002767 -0.018057 0.025646
85 -0.004417 0.031687 0.099232
86 -0.001489 0.041134 0.074402
87 -0.002348 0.034233 0.092161
88 -0.003125 0.042269 0.075342
89 0.004687 0.029600 0.106261
90 0.001667 0.039788 0.079869
91 -0.005425 -0.026426 -0.104293
92 -0.001531 -0.010209 -0.109472
93 0.000965 -0.028889 -0.107175
94 0.001450 -0.007332 -0.106700
95 0.003475 -0.028100 -0.113492
96 -0.000558 -0.005200 -0.106424
97 0.000245 0.023847 0.155319
98 0.000918 0.019601 0.160960
99 0.001057 0.023664 0.153260
100 0.000793 0.020380 0.160708
101 -0.000829 0.022572 0.153189
102 -0.000369 0.019972 0.161106
103 0.002036 -0.015024 0.015840
104 0.002025 -0.021401 0.015610
105 -0.002316 -0.014878 0.015969
106 -0.001270 -0.019751 0.014380
107 0.000673 -0.013669 0.017398
108 0.000375 -0.018983 0.017706
109 0.001103 -0.169954 -0.168357
110 0.000634 -0.169362 -0.172610
111 -0.001172 -0.169065 -0.168581
112 -0.000556 -0.168635 -0.172276
113 -0.000942 -0.168146 -0.168522
114 -0.000964 -0.170010 -0.172428
115 -0.001398 0.067253 -0.202670
116 -0.001712 0.071997 -0.203693
117 0.000553 0.066988 -0.201557
118 -0.000065 0.070107 -0.204696
119 0.000548 0.065012 -0.204596
120 -0.000044 0.071252 -0.203409
121 -0.000478 0.067655 -0.342017
122 -0.000357 0.066085 -0.338655
123 -0.000009 0.068686 -0.336836
124 0.000258 0.066972 -0.335541
125 0.000301 0.067110 -0.349925
126 0.000242 0.064715 -0.350000
127 -0.000073 -0.029917 -0.205563
128 -0.000002 -0.030630 -0.207777
129 0.000031 -0.030752 -0.210499
130 -0.000034 -0.031104 -0.209968
131 0.000048 -0.028778 -0.197255
132 -0.000033 -0.029021 -0.196170
133 -0.058807 0.003175 -0.035732
----------------------------------------
Tot 0.648206 0.176059 -1.967619
----------------------------------------
Max 0.555468
Res 0.097625 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.255836 constrained
Stress-tensor-Voigt (kbar): -19.65 -19.09 -9.93 -0.15 -0.41 -0.13
(Free)E + p*V (eV/cell) -117927.5525
Target enthalpy (eV/cell) -117981.2230
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 1.816 -0.019 1.732 1.742 1.733 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.749 1.847 -0.027 1.664 1.903 1.621 -0.078 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.737 1.847 -0.026 1.643 1.893 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.006
4 6.748 1.864 -0.033 1.637 1.863 1.667 -0.077 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.738 1.847 -0.026 1.641 1.896 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.006
6 6.750 1.863 -0.032 1.632 1.867 1.670 -0.076 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.753 1.848 -0.028 1.628 1.910 1.658 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.735 1.847 -0.025 1.628 1.889 1.650 -0.075 -0.134 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.753 1.813 -0.018 1.733 1.741 1.733 -0.094 -0.083 -0.099
0.006 0.004 0.003 0.006 0.008
10 6.748 1.847 -0.027 1.664 1.900 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.862 -0.032 1.658 1.879 1.634 -0.070 -0.133 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.766 1.815 -0.021 1.745 1.744 1.740 -0.106 -0.086 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.793 1.858 -0.040 1.760 1.737 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.040 1.749 1.756 1.747 -0.100 -0.108 -0.100
0.006 0.007 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.760 1.743 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.748 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.833 1.859 -0.047 1.786 1.748 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.794 1.858 -0.039 1.754 1.740 1.754 -0.099 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.795 1.859 -0.040 1.750 1.757 1.742 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.827 1.859 -0.046 1.777 1.742 1.777 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.795 1.859 -0.040 1.750 1.756 1.742 -0.100 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.826 1.860 -0.046 1.778 1.743 1.774 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.798 1.860 -0.041 1.752 1.750 1.750 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.756 1.745 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.817 1.855 -0.041 1.764 1.753 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.819 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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.828 1.854 -0.042 1.770 1.760 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 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
56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.758 1.757 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 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 1.764 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 -0.107 -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 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 1.786 -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 11.167 0.371 0.219 1.970 1.979 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.231 0.213
14 11.133 0.306 0.261 1.955 1.973 1.964 1.972 1.949 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.160 0.364 0.219 1.970 1.979 1.970 1.981 1.962 0.009
0.007 0.009 0.006 0.009 0.230 0.230 0.215
16 11.137 0.305 0.262 1.956 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.010 0.232 0.238 0.236
17 11.149 0.306 0.291 1.979 1.967 1.969 1.982 1.967 0.007
0.008 0.009 0.006 0.004 0.223 0.231 0.200
18 11.149 0.332 0.239 1.956 1.981 1.968 1.976 1.969 0.008
0.007 0.010 0.008 0.009 0.207 0.235 0.245
19 11.144 0.324 0.249 1.949 1.974 1.966 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.230
20 11.149 0.291 0.302 1.970 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.212 0.230 0.218
21 11.145 0.325 0.249 1.950 1.974 1.965 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.230
22 11.155 0.297 0.301 1.973 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.208 0.230 0.222
23 11.138 0.328 0.245 1.956 1.974 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.231
24 11.161 0.327 0.251 1.964 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.198 0.384 0.211 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.179 0.361 0.223 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.231
39 11.166 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.190 0.375 0.216 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
41 11.167 0.332 0.237 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.190 0.373 0.217 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.184 0.341 0.237 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.230 0.233
45 11.180 0.344 0.234 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.236
46 11.166 0.328 0.240 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.230
47 11.193 0.380 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.182 0.337 0.240 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.233
61 11.168 0.329 0.237 1.976 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 0.231 0.232 0.232
63 11.169 0.327 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 0.233
64 11.164 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.229 0.232
65 11.169 0.327 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 0.233
66 11.160 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.232
67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
68 11.176 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 0.230 0.231
69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.228 0.231
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 0.006
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 0.232 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 0.005 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 0.005 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 0.005 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 0.229 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 0.200 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 0.502 0.035 0.205 0.234 0.210 0.114 0.072 0.111
0.141 0.106 0.071 0.107 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 15. Mean atomic displacement = 0.0127
* Maximum dynamic memory allocated = 1371 MB
siesta: ==============================
Begin CG move = 43
==============================
outcoor: Atomic coordinates (fractional):
0.46385818 0.42879282 0.38072857 1 1 O
0.48321373 0.91151936 0.37670438 1 2 O
0.98853293 0.16948926 0.37593509 1 3 O
0.97966481 0.67318111 0.37892484 1 4 O
0.64633665 0.16949927 0.37603708 1 5 O
0.65253045 0.67314730 0.37953920 1 6 O
0.81694765 0.42070973 0.37837315 1 7 O
0.81734287 0.92319952 0.37493883 1 8 O
0.16660016 0.42875840 0.37942642 1 9 O
0.15152137 0.91128178 0.37671728 1 10 O
0.31750640 0.15698611 0.37877557 1 11 O
0.31495291 0.65017838 0.38076251 1 12 O
0.65062587 0.33754278 0.36840903 2 13 Zn
0.65311074 0.83663013 0.36629241 2 14 Zn
0.98420615 0.33786094 0.36816237 2 15 Zn
0.98165441 0.83747180 0.36620660 2 16 Zn
0.31749663 0.30911459 0.36170980 2 17 Zn
0.31769120 0.82795887 0.36782213 2 18 Zn
0.48476382 0.07755140 0.36718031 2 19 Zn
0.50636815 0.59671371 0.36132330 2 20 Zn
0.15080755 0.07813617 0.36704301 2 21 Zn
0.12892690 0.60476801 0.36007525 2 22 Zn
0.81738650 0.09039050 0.36604307 2 23 Zn
0.81615944 0.58747767 0.36823221 2 24 Zn
0.64884503 0.33196635 0.32480375 1 25 O
0.65050691 0.82803815 0.32287448 1 26 O
0.98593883 0.33260031 0.32458776 1 27 O
0.98446876 0.82821176 0.32287762 1 28 O
0.31742698 0.32980058 0.32141990 1 29 O
0.31747008 0.82617671 0.32434352 1 30 O
0.48347703 0.08038084 0.32280903 1 31 O
0.48239327 0.58081361 0.32113046 1 32 O
0.15173388 0.08055866 0.32274323 1 33 O
0.14890359 0.58243598 0.32021608 1 34 O
0.81754446 0.08217561 0.32242525 1 35 O
0.81431701 0.57985225 0.32375678 1 36 O
0.81708041 0.41233705 0.30990209 2 37 Zn
0.81746523 0.91352470 0.30964467 2 38 Zn
0.14886573 0.41222526 0.30887814 2 39 Zn
0.15164981 0.91248690 0.30965802 2 40 Zn
0.48642820 0.41187872 0.30876587 2 41 Zn
0.48353668 0.91238349 0.30970731 2 42 Zn
0.65020043 0.16455463 0.30929272 2 43 Zn
0.65255200 0.66347914 0.30763053 2 44 Zn
0.31774513 0.16070099 0.30768192 2 45 Zn
0.31687470 0.66560341 0.30741358 2 46 Zn
0.98498203 0.16513080 0.30933610 2 47 Zn
0.97431446 0.66342015 0.30769972 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
0.31343179 0.50187527 0.39165905 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 -7.1921 D
Electric field for dipole correction = 0.000000 -0.000000 0.001988 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1847 -117981.1418 -117981.2171 0.0555 -5.0705
Dipole moment in unit cell = -0.0000 0.0000 -10.0475 D
Electric field for dipole correction = 0.000000 -0.000000 0.002777 Ry/Bohr/e
siesta: 2 -117983.6194 -117980.9244 -117981.0059 1.3497 -4.2839
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: 3 -117981.1804 -117981.1409 -117981.1734 0.0609 -5.0634
Dipole moment in unit cell = -0.0000 0.0000 -7.4005 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 4 -117981.1819 -117981.1408 -117981.2141 0.0607 -5.0626
Dipole moment in unit cell = -0.0000 0.0000 -7.3620 D
Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e
siesta: 5 -117981.1780 -117981.1425 -117981.2150 0.0564 -5.0716
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 -117981.1750 -117981.1450 -117981.2184 0.0492 -5.0822
Dipole moment in unit cell = -0.0000 0.0000 -7.4244 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 7 -117981.1721 -117981.1490 -117981.2239 0.0313 -5.0827
Dipole moment in unit cell = -0.0000 0.0000 -7.5142 D
Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e
siesta: 8 -117981.1744 -117981.1505 -117981.2259 0.0456 -5.0803
Dipole moment in unit cell = -0.0000 0.0000 -7.4819 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 9 -117981.1719 -117981.1534 -117981.2280 0.0212 -5.0811
Dipole moment in unit cell = -0.0000 0.0000 -7.4497 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 10 -117981.1719 -117981.1547 -117981.2309 0.0175 -5.0881
Dipole moment in unit cell = -0.0000 0.0000 -7.4419 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 11 -117981.1715 -117981.1550 -117981.2311 0.0166 -5.0886
Dipole moment in unit cell = -0.0000 0.0000 -7.4483 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 12 -117981.1706 -117981.1590 -117981.2353 0.0138 -5.0866
Dipole moment in unit cell = -0.0000 0.0000 -7.4502 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 13 -117981.1703 -117981.1592 -117981.2351 0.0067 -5.0866
Dipole moment in unit cell = -0.0000 0.0000 -7.4434 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 14 -117981.1701 -117981.1610 -117981.2371 0.0045 -5.0836
Dipole moment in unit cell = -0.0000 0.0000 -7.4111 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 15 -117981.1700 -117981.1627 -117981.2385 0.0038 -5.0848
Dipole moment in unit cell = -0.0000 0.0000 -7.3907 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 16 -117981.1702 -117981.1644 -117981.2403 0.0065 -5.0851
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 -117981.1702 -117981.1646 -117981.2404 0.0055 -5.0839
Dipole moment in unit cell = -0.0000 0.0000 -7.3965 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 18 -117981.1701 -117981.1647 -117981.2403 0.0032 -5.0838
Dipole moment in unit cell = -0.0000 0.0000 -7.3977 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 19 -117981.1702 -117981.1647 -117981.2404 0.0030 -5.0837
Dipole moment in unit cell = -0.0000 0.0000 -7.3965 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 20 -117981.1700 -117981.1656 -117981.2413 0.0012 -5.0831
Dipole moment in unit cell = -0.0000 0.0000 -7.4025 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 21 -117981.1700 -117981.1661 -117981.2419 0.0011 -5.0821
Dipole moment in unit cell = -0.0000 0.0000 -7.3992 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 22 -117981.1699 -117981.1666 -117981.2423 0.0010 -5.0823
Dipole moment in unit cell = -0.0000 0.0000 -7.3986 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 23 -117981.1699 -117981.1667 -117981.2426 0.0010 -5.0824
Dipole moment in unit cell = -0.0000 0.0000 -7.3996 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 24 -117981.1699 -117981.1676 -117981.2435 0.0006 -5.0826
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: 25 -117981.1699 -117981.1679 -117981.2438 0.0006 -5.0825
Dipole moment in unit cell = -0.0000 0.0000 -7.4020 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 26 -117981.1698 -117981.1683 -117981.2441 0.0004 -5.0826
Dipole moment in unit cell = -0.0000 0.0000 -7.4027 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1683
siesta: Atomic forces (eV/Ang):
1 -0.129509 -0.007981 -0.034470
2 -0.007552 -0.080267 -0.022175
3 -0.082638 0.073690 -0.017730
4 0.035528 -0.007814 0.012247
5 0.068981 0.049410 -0.006316
6 0.012339 -0.031763 0.023224
7 0.023014 0.008688 -0.048344
8 -0.037756 0.028572 -0.000508
9 0.181453 0.084354 0.051585
10 0.072279 0.022670 -0.052750
11 0.045497 0.249025 -0.039687
12 0.101461 -0.105937 -0.110233
13 0.059634 0.033005 -0.015647
14 -0.053182 0.030867 0.004508
15 -0.082294 0.029806 -0.027206
16 0.019375 -0.026044 -0.005258
17 0.009460 -0.111844 -0.007684
18 -0.010123 0.213130 0.016364
19 0.009584 0.138413 0.050792
20 -0.048496 0.095296 -0.044203
21 -0.092275 -0.056400 0.084236
22 0.057251 -0.021570 -0.082075
23 0.039380 -0.047984 -0.068311
24 0.084976 0.025511 -0.064480
25 -0.016244 -0.003308 -0.000435
26 0.001217 -0.010936 0.025256
27 -0.029765 -0.001991 0.017702
28 -0.000403 -0.025200 0.006654
29 0.027739 -0.026403 0.075897
30 0.000141 -0.016377 0.052502
31 -0.007593 0.016588 0.043659
32 0.059113 -0.012409 0.104598
33 0.008796 0.008673 0.053613
34 -0.009629 -0.001335 0.033980
35 0.016038 -0.014856 -0.002385
36 -0.005147 0.013351 0.030558
37 0.048340 -0.032925 0.042251
38 0.014108 -0.019473 -0.020632
39 0.027061 -0.015177 -0.019323
40 -0.010437 -0.007487 0.027025
41 -0.037228 -0.016845 0.034953
42 0.006594 0.036286 0.016132
43 -0.004691 -0.026039 -0.001401
44 0.049411 -0.007320 0.031629
45 -0.005374 -0.002837 0.018015
46 0.077750 0.055601 -0.079764
47 0.010917 -0.033438 0.005781
48 0.028065 0.032567 -0.006747
49 -0.010842 0.008722 0.500213
50 -0.005950 -0.061987 0.268768
51 0.005684 0.001998 0.082015
52 0.061416 -0.053368 0.334494
53 0.011164 0.018510 0.078494
54 -0.056932 -0.066273 0.346957
55 -0.038225 0.078385 0.564026
56 0.005524 -0.026681 0.177894
57 0.027361 0.069008 0.484097
58 -0.066041 -0.024709 0.082897
59 0.003836 0.027268 0.142463
60 0.025336 0.014099 0.035963
61 -0.009713 0.034712 0.124470
62 -0.003512 -0.038007 -0.058017
63 0.075786 0.012032 0.057522
64 0.001984 -0.003138 -0.030902
65 -0.057727 0.008342 0.065047
66 -0.011640 -0.011040 0.034802
67 -0.021522 -0.041845 -0.102566
68 -0.003126 0.050449 -0.132722
69 -0.014760 -0.093256 -0.097086
70 -0.013313 0.054450 -0.065954
71 0.037725 -0.100343 -0.118656
72 0.021911 0.074507 -0.077728
73 0.000763 -0.000233 -0.054752
74 -0.004431 0.012007 -0.007074
75 -0.005936 0.002259 -0.034016
76 0.002309 0.011665 0.005984
77 0.009650 0.002086 -0.038773
78 0.004246 0.013287 -0.006883
79 0.003309 0.007918 0.024101
80 0.000861 -0.014108 0.015131
81 0.001845 0.016063 -0.002768
82 0.004874 -0.013796 0.014607
83 -0.002491 0.016651 0.007381
84 -0.003509 -0.018405 0.024893
85 -0.004788 0.032491 0.100747
86 -0.000057 0.040204 0.077232
87 -0.002549 0.034179 0.092101
88 -0.004959 0.041846 0.079184
89 0.005280 0.029605 0.107392
90 0.002122 0.039263 0.080053
91 -0.006453 -0.024478 -0.102062
92 -0.001373 -0.011214 -0.108612
93 0.001901 -0.028472 -0.106036
94 0.002145 -0.007389 -0.105435
95 0.003563 -0.027602 -0.113357
96 -0.001384 -0.005914 -0.105828
97 0.000335 0.023853 0.155322
98 0.001284 0.019629 0.160130
99 0.001125 0.023498 0.152856
100 0.000530 0.020518 0.159708
101 -0.000977 0.022560 0.153033
102 -0.000456 0.020056 0.160669
103 0.001896 -0.015067 0.015298
104 0.001870 -0.021201 0.015313
105 -0.002317 -0.014949 0.015810
106 -0.001132 -0.019444 0.014064
107 0.000876 -0.013961 0.016695
108 0.000386 -0.018660 0.017256
109 0.001116 -0.170144 -0.168280
110 0.000485 -0.169244 -0.172327
111 -0.001318 -0.169269 -0.168518
112 -0.000650 -0.168636 -0.171620
113 -0.000840 -0.168294 -0.168334
114 -0.000746 -0.170019 -0.172058
115 -0.001332 0.067453 -0.202408
116 -0.001637 0.071769 -0.203468
117 0.000671 0.067131 -0.201471
118 -0.000041 0.069998 -0.204660
119 0.000352 0.065249 -0.204556
120 -0.000158 0.071073 -0.203189
121 -0.000469 0.067620 -0.342152
122 -0.000297 0.066102 -0.338896
123 -0.000037 0.068613 -0.336992
124 0.000221 0.067005 -0.335803
125 0.000352 0.066997 -0.350116
126 0.000292 0.064768 -0.350252
127 -0.000075 -0.029893 -0.205315
128 0.000005 -0.030582 -0.207546
129 0.000032 -0.030737 -0.210256
130 -0.000046 -0.031057 -0.209737
131 0.000052 -0.028768 -0.197012
132 -0.000026 -0.028980 -0.195931
133 0.004986 -0.105169 -0.082180
----------------------------------------
Tot 0.498843 0.093111 -1.941823
----------------------------------------
Max 0.564026
Res 0.096454 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.249025 constrained
Stress-tensor-Voigt (kbar): -19.58 -19.02 -9.69 -0.16 -0.46 -0.04
(Free)E + p*V (eV/cell) -117927.9803
Target enthalpy (eV/cell) -117981.2442
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 1.816 -0.019 1.730 1.745 1.729 -0.095 -0.084 -0.099
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.904 1.622 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.896 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.752 1.863 -0.033 1.639 1.867 1.667 -0.078 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.642 1.899 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.749 1.864 -0.033 1.632 1.866 1.670 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.752 1.847 -0.027 1.627 1.912 1.657 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.631 1.891 1.650 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.752 1.813 -0.019 1.732 1.743 1.730 -0.094 -0.083 -0.099
0.006 0.004 0.003 0.006 0.008
10 6.746 1.847 -0.026 1.663 1.900 1.622 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.748 1.862 -0.032 1.660 1.880 1.630 -0.072 -0.134 -0.077
0.006 0.006 0.005 0.007 0.007
12 6.768 1.816 -0.022 1.743 1.746 1.741 -0.105 -0.086 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.794 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.756 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.759 1.743 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.747 1.769 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.794 1.858 -0.040 1.755 1.739 1.755 -0.100 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.793 1.859 -0.040 1.749 1.756 1.740 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.046 1.777 1.742 1.776 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.793 1.859 -0.040 1.749 1.755 1.741 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.827 1.860 -0.046 1.778 1.744 1.774 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.799 1.860 -0.041 1.752 1.751 1.750 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.791 1.859 -0.040 1.741 1.755 1.745 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.816 1.855 -0.041 1.763 1.753 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.855 -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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 11.163 0.365 0.221 1.970 1.979 1.970 1.981 1.962 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.158 0.361 0.220 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.303 0.263 1.955 1.973 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.236
17 11.152 0.309 0.288 1.979 1.968 1.969 1.982 1.968 0.007
0.008 0.008 0.006 0.004 0.223 0.232 0.200
18 11.150 0.336 0.236 1.957 1.981 1.969 1.977 1.969 0.008
0.007 0.010 0.008 0.009 0.206 0.234 0.245
19 11.141 0.322 0.250 1.948 1.974 1.965 1.976 1.959 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.229
20 11.154 0.296 0.301 1.970 1.977 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.211 0.231 0.219
21 11.143 0.324 0.249 1.949 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.230
22 11.153 0.293 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.208 0.230 0.222
23 11.133 0.323 0.247 1.955 1.974 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
24 11.162 0.329 0.250 1.964 1.974 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.236
37 11.200 0.386 0.211 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.180 0.361 0.223 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.231
39 11.164 0.333 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.232
40 11.189 0.374 0.216 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.168 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.190 0.373 0.217 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.186 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.181 0.346 0.233 1.974 1.979 1.972 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.165 0.328 0.240 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.230
47 11.193 0.382 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.184 0.341 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 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 0.233
63 11.169 0.327 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 0.233
64 11.163 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.169 0.327 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 0.233
66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.232
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
68 11.176 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 0.230 0.231
69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.228 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.229 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 0.200 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 2.055 0.511 0.034 0.203 0.234 0.210 0.116 0.072 0.113
0.140 0.105 0.071 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1374 MB
siesta: ==============================
Begin CG move = 44
==============================
outcoor: Atomic coordinates (fractional):
0.46379072 0.42892656 0.38076339 1 1 O
0.48319444 0.91143496 0.37669583 1 2 O
0.98859545 0.16944922 0.37593951 1 3 O
0.97955540 0.67321182 0.37893230 1 4 O
0.64624142 0.16946114 0.37603990 1 5 O
0.65247464 0.67312858 0.37952196 1 6 O
0.81693928 0.42075803 0.37836419 1 7 O
0.81731235 0.92319116 0.37493980 1 8 O
0.16655220 0.42882654 0.37943589 1 9 O
0.15157887 0.91127739 0.37671109 1 10 O
0.31753321 0.15713169 0.37876856 1 11 O
0.31489519 0.65018792 0.38078874 1 12 O
0.65066641 0.33752255 0.36840582 2 13 Zn
0.65309059 0.83662677 0.36629014 2 14 Zn
0.98414005 0.33783064 0.36816191 2 15 Zn
0.98168983 0.83747635 0.36620416 2 16 Zn
0.31751421 0.30910976 0.36170597 2 17 Zn
0.31767741 0.82798122 0.36782436 2 18 Zn
0.48469628 0.07753614 0.36715371 2 19 Zn
0.50627950 0.59673192 0.36132768 2 20 Zn
0.15084755 0.07810984 0.36701922 2 21 Zn
0.12888580 0.60475419 0.36007212 2 22 Zn
0.81738805 0.09040542 0.36604773 2 23 Zn
0.81613346 0.58750714 0.36821301 2 24 Zn
0.64881377 0.33198537 0.32480033 1 25 O
0.65051379 0.82802553 0.32286539 1 26 O
0.98590903 0.33259016 0.32458481 1 27 O
0.98446579 0.82820075 0.32287336 1 28 O
0.31746239 0.32981158 0.32143091 1 29 O
0.31746216 0.82613604 0.32433639 1 30 O
0.48346507 0.08038875 0.32279804 1 31 O
0.48238523 0.58080593 0.32114918 1 32 O
0.15173593 0.08057374 0.32273332 1 33 O
0.14886468 0.58242801 0.32021645 1 34 O
0.81754946 0.08218014 0.32242561 1 35 O
0.81429642 0.57986797 0.32373797 1 36 O
0.81709365 0.41232973 0.30989639 2 37 Zn
0.81747535 0.91351751 0.30963944 2 38 Zn
0.14889572 0.41221026 0.30887556 2 39 Zn
0.15165393 0.91247295 0.30965648 2 40 Zn
0.48639318 0.41190486 0.30877632 2 41 Zn
0.48353154 0.91238216 0.30970562 2 42 Zn
0.65021041 0.16456679 0.30928886 2 43 Zn
0.65252745 0.66346145 0.30763326 2 44 Zn
0.31774168 0.16072965 0.30768558 2 45 Zn
0.31688608 0.66560197 0.30740153 2 46 Zn
0.98496743 0.16514948 0.30933100 2 47 Zn
0.97432971 0.66344209 0.30768749 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
0.31335944 0.50188248 0.39167765 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 -7.4224 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1703 -117981.1697 -117981.2455 0.0135 -5.0843
Dipole moment in unit cell = -0.0000 0.0000 -7.2419 D
Electric field for dipole correction = 0.000000 -0.000000 0.002002 Ry/Bohr/e
siesta: 2 -117981.1830 -117981.1710 -117981.2465 0.1261 -5.0843
Dipole moment in unit cell = -0.0000 0.0000 -7.4137 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 3 -117981.1698 -117981.1698 -117981.2548 0.0127 -5.0845
Dipole moment in unit cell = -0.0000 0.0000 -7.4131 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 4 -117981.1698 -117981.1698 -117981.2457 0.0124 -5.0844
Dipole moment in unit cell = -0.0000 0.0000 -7.4168 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 5 -117981.1700 -117981.1698 -117981.2457 0.0097 -5.0829
Dipole moment in unit cell = -0.0000 0.0000 -7.4027 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 6 -117981.1700 -117981.1700 -117981.2457 0.0055 -5.0833
Dipole moment in unit cell = -0.0000 0.0000 -7.3997 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 7 -117981.1701 -117981.1700 -117981.2459 0.0028 -5.0833
Dipole moment in unit cell = -0.0000 0.0000 -7.4023 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 8 -117981.1701 -117981.1700 -117981.2458 0.0024 -5.0831
Dipole moment in unit cell = -0.0000 0.0000 -7.4024 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 9 -117981.1702 -117981.1700 -117981.2458 0.0009 -5.0833
Dipole moment in unit cell = -0.0000 0.0000 -7.4043 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 10 -117981.1701 -117981.1700 -117981.2458 0.0007 -5.0832
Dipole moment in unit cell = -0.0000 0.0000 -7.4066 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 11 -117981.1700 -117981.1700 -117981.2457 0.0004 -5.0833
Dipole moment in unit cell = -0.0000 0.0000 -7.4071 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1700
siesta: Atomic forces (eV/Ang):
1 -0.112274 -0.025607 -0.042682
2 -0.004301 -0.061170 -0.022514
3 -0.086376 0.077267 -0.018422
4 0.045934 -0.012729 0.006728
5 0.075465 0.054085 -0.007707
6 0.019271 -0.027562 0.024250
7 0.021426 0.006350 -0.046691
8 -0.033262 0.026544 -0.002082
9 0.172859 0.075071 0.046070
10 0.061993 0.027055 -0.051069
11 0.038848 0.225067 -0.034432
12 0.098824 -0.097779 -0.115925
13 0.051277 0.033119 -0.015361
14 -0.045684 0.028063 0.001444
15 -0.072183 0.030991 -0.026802
16 0.016431 -0.022505 -0.004864
17 0.008450 -0.087623 -0.001940
18 -0.009141 0.197708 0.012561
19 0.012647 0.131682 0.051050
20 -0.052000 0.090438 -0.036685
21 -0.088748 -0.047777 0.081201
22 0.056617 -0.018565 -0.073783
23 0.037843 -0.046995 -0.068260
24 0.084379 0.021925 -0.064907
25 -0.012500 -0.004511 0.000504
26 0.000378 -0.008703 0.026696
27 -0.024086 0.000278 0.018320
28 0.000053 -0.023234 0.008035
29 0.021782 -0.024953 0.068645
30 0.001557 -0.013046 0.054141
31 -0.006111 0.015003 0.044338
32 0.054858 -0.009720 0.094247
33 0.008027 0.006431 0.053277
34 -0.004211 -0.001129 0.031072
35 0.014744 -0.016085 -0.002188
36 -0.001219 0.011131 0.034229
37 0.044574 -0.028869 0.041695
38 0.011789 -0.016812 -0.017475
39 0.023685 -0.013762 -0.016690
40 -0.010282 -0.005241 0.027770
41 -0.033806 -0.018898 0.021294
42 0.006729 0.034118 0.018033
43 -0.004359 -0.025266 0.000041
44 0.046962 -0.006434 0.029291
45 -0.005472 -0.005319 0.013676
46 0.075299 0.050505 -0.071132
47 0.011371 -0.033426 0.007374
48 0.024728 0.027985 -0.000520
49 -0.010682 0.008578 0.498519
50 -0.005737 -0.061938 0.267380
51 0.005848 0.001965 0.082385
52 0.061228 -0.053655 0.333752
53 0.010935 0.018940 0.082159
54 -0.056928 -0.066403 0.346153
55 -0.037952 0.078314 0.563615
56 0.005057 -0.026827 0.178331
57 0.027211 0.069179 0.483050
58 -0.065663 -0.024429 0.078526
59 0.003739 0.027788 0.143503
60 0.025281 0.013674 0.032950
61 -0.009780 0.034816 0.123892
62 -0.004309 -0.038180 -0.058273
63 0.075366 0.012071 0.057484
64 0.003045 -0.003935 -0.031768
65 -0.057249 0.008336 0.065034
66 -0.011950 -0.011355 0.033783
67 -0.020648 -0.042214 -0.103204
68 -0.003065 0.051507 -0.133268
69 -0.015112 -0.093360 -0.097801
70 -0.012967 0.054976 -0.066838
71 0.037163 -0.099994 -0.118603
72 0.021524 0.074102 -0.077784
73 0.000768 -0.000286 -0.054363
74 -0.004325 0.012080 -0.006654
75 -0.005866 0.002262 -0.033801
76 0.002262 0.011797 0.006173
77 0.009587 0.002000 -0.038582
78 0.004174 0.013347 -0.006234
79 0.003234 0.007908 0.024181
80 0.000832 -0.014217 0.015546
81 0.001887 0.016119 -0.002402
82 0.004807 -0.013874 0.015014
83 -0.002439 0.016627 0.007605
84 -0.003369 -0.018358 0.025180
85 -0.004732 0.032433 0.100527
86 -0.000131 0.040271 0.076935
87 -0.002547 0.034194 0.092010
88 -0.004836 0.041869 0.078889
89 0.005223 0.029603 0.107178
90 0.002064 0.039294 0.079952
91 -0.006358 -0.024604 -0.102276
92 -0.001380 -0.011132 -0.108780
93 0.001839 -0.028505 -0.106221
94 0.002112 -0.007374 -0.105658
95 0.003531 -0.027623 -0.113426
96 -0.001343 -0.005869 -0.105980
97 0.000338 0.023850 0.155357
98 0.001253 0.019644 0.160207
99 0.001092 0.023495 0.152924
100 0.000531 0.020515 0.159815
101 -0.000944 0.022552 0.153094
102 -0.000429 0.020056 0.160762
103 0.001903 -0.015088 0.015346
104 0.001896 -0.021212 0.015380
105 -0.002298 -0.014964 0.015835
106 -0.001143 -0.019440 0.014127
107 0.000851 -0.013954 0.016764
108 0.000382 -0.018669 0.017319
109 0.001115 -0.170119 -0.168301
110 0.000494 -0.169250 -0.172339
111 -0.001307 -0.169242 -0.168535
112 -0.000645 -0.168635 -0.171667
113 -0.000847 -0.168271 -0.168367
114 -0.000759 -0.170020 -0.172093
115 -0.001333 0.067443 -0.202430
116 -0.001644 0.071788 -0.203481
117 0.000665 0.067128 -0.201481
118 -0.000043 0.070015 -0.204661
119 0.000365 0.065238 -0.204556
120 -0.000149 0.071093 -0.203194
121 -0.000470 0.067606 -0.342151
122 -0.000312 0.066085 -0.338892
123 -0.000032 0.068611 -0.336997
124 0.000222 0.066997 -0.335792
125 0.000349 0.066999 -0.350114
126 0.000288 0.064751 -0.350240
127 -0.000075 -0.029891 -0.205321
128 0.000004 -0.030587 -0.207550
129 0.000031 -0.030735 -0.210260
130 -0.000047 -0.031062 -0.209740
131 0.000052 -0.028766 -0.197018
132 -0.000025 -0.028986 -0.195935
133 0.000419 -0.097572 -0.078893
----------------------------------------
Tot 0.511882 0.094419 -1.961434
----------------------------------------
Max 0.563615
Res 0.095661 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.225067 constrained
Stress-tensor-Voigt (kbar): -19.59 -19.03 -9.69 -0.16 -0.46 -0.05
(Free)E + p*V (eV/cell) -117927.9633
Target enthalpy (eV/cell) -117981.2458
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 1.816 -0.019 1.730 1.745 1.729 -0.095 -0.084 -0.099
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.904 1.622 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.895 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.752 1.863 -0.033 1.639 1.866 1.667 -0.078 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.741 1.847 -0.026 1.642 1.899 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.749 1.864 -0.033 1.632 1.866 1.670 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.752 1.847 -0.027 1.627 1.912 1.657 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.737 1.847 -0.025 1.631 1.890 1.650 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.752 1.813 -0.019 1.733 1.742 1.730 -0.094 -0.083 -0.099
0.006 0.004 0.003 0.006 0.008
10 6.746 1.847 -0.026 1.663 1.900 1.622 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.748 1.862 -0.032 1.659 1.880 1.631 -0.072 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.768 1.816 -0.022 1.743 1.746 1.741 -0.105 -0.086 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.794 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.756 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.759 1.743 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.747 1.770 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.794 1.858 -0.040 1.755 1.739 1.755 -0.100 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.793 1.859 -0.040 1.749 1.756 1.740 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.046 1.777 1.742 1.776 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.793 1.859 -0.040 1.750 1.755 1.741 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.827 1.860 -0.046 1.778 1.744 1.774 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.799 1.860 -0.041 1.752 1.751 1.750 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.791 1.859 -0.040 1.741 1.755 1.745 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.816 1.855 -0.041 1.763 1.753 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.768 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.758 1.760 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.826 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.855 -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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 11.163 0.365 0.221 1.970 1.979 1.970 1.981 1.962 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.135 0.307 0.260 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.158 0.361 0.220 1.970 1.979 1.970 1.980 1.962 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.304 0.263 1.955 1.973 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.236
17 11.152 0.309 0.288 1.979 1.968 1.969 1.982 1.968 0.007
0.008 0.008 0.006 0.004 0.223 0.231 0.200
18 11.150 0.335 0.236 1.957 1.981 1.968 1.977 1.969 0.008
0.007 0.010 0.008 0.009 0.206 0.234 0.245
19 11.141 0.322 0.250 1.948 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.229
20 11.154 0.296 0.301 1.970 1.977 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.211 0.231 0.219
21 11.143 0.324 0.249 1.949 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.230
22 11.153 0.293 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.208 0.230 0.222
23 11.134 0.323 0.247 1.955 1.974 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
24 11.162 0.329 0.250 1.964 1.974 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.236
37 11.200 0.386 0.211 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.180 0.361 0.223 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.231
39 11.165 0.333 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.232
40 11.189 0.374 0.216 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.168 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.190 0.373 0.217 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.186 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.181 0.346 0.233 1.974 1.979 1.972 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.165 0.328 0.240 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.230
47 11.193 0.382 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.184 0.340 0.239 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 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 0.233
63 11.169 0.327 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 0.233
64 11.163 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.169 0.327 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 0.233
66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.232
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
68 11.176 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 0.230 0.231
69 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.228 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.229 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 0.200 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 2.054 0.510 0.035 0.203 0.234 0.210 0.115 0.072 0.113
0.140 0.105 0.071 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 16. Mean atomic displacement = 0.0118
* Maximum dynamic memory allocated = 1378 MB
siesta: ==============================
Begin CG move = 45
==============================
outcoor: Atomic coordinates (fractional):
0.46339765 0.42757955 0.38038796 1 1 O
0.48332360 0.91170330 0.37673016 1 2 O
0.98730551 0.17037610 0.37586901 1 3 O
0.98089883 0.67285099 0.37887976 1 4 O
0.64771900 0.17019711 0.37600204 1 5 O
0.65312375 0.67308276 0.37971331 1 6 O
0.81719770 0.42038892 0.37835962 1 7 O
0.81728689 0.92346300 0.37492774 1 8 O
0.16846774 0.42880316 0.37943498 1 9 O
0.15162103 0.91151880 0.37667496 1 10 O
0.31763921 0.15756832 0.37876867 1 11 O
0.31625189 0.64936990 0.38035902 1 12 O
0.65076196 0.33794635 0.36840652 2 13 Zn
0.65286771 0.83686686 0.36631229 2 14 Zn
0.98408359 0.33832527 0.36811891 2 15 Zn
0.98152681 0.83726781 0.36621670 2 16 Zn
0.31743584 0.30849228 0.36173567 2 17 Zn
0.31771709 0.82927568 0.36782707 2 18 Zn
0.48538910 0.07865847 0.36747286 2 19 Zn
0.50659306 0.59725506 0.36122553 2 20 Zn
0.14973138 0.07797768 0.36736698 2 21 Zn
0.12973239 0.60473383 0.35996966 2 22 Zn
0.81770340 0.08992307 0.36588772 2 23 Zn
0.81709064 0.58741770 0.36826486 2 24 Zn
0.64897499 0.33178726 0.32483078 1 25 O
0.65045765 0.82806896 0.32299074 1 26 O
0.98595706 0.33267988 0.32464241 1 27 O
0.98449188 0.82812096 0.32292423 1 28 O
0.31734592 0.32952896 0.32145629 1 29 O
0.31754402 0.82638896 0.32449288 1 30 O
0.48351518 0.08043332 0.32297063 1 31 O
0.48293116 0.58079911 0.32115285 1 32 O
0.15178796 0.08049192 0.32291229 1 33 O
0.14916397 0.58248832 0.32026776 1 34 O
0.81763436 0.08202000 0.32241865 1 35 O
0.81446352 0.57981604 0.32396030 1 36 O
0.81736658 0.41217567 0.31001878 2 37 Zn
0.81749042 0.91345311 0.30965389 2 38 Zn
0.14884256 0.41223622 0.30886853 2 39 Zn
0.15152909 0.91255398 0.30971849 2 40 Zn
0.48640177 0.41153710 0.30872349 2 41 Zn
0.48363435 0.91265034 0.30975183 2 42 Zn
0.65008646 0.16427176 0.30932218 2 43 Zn
0.65314728 0.66356571 0.30766107 2 44 Zn
0.31772395 0.16044225 0.30767795 2 45 Zn
0.31744193 0.66599437 0.30738080 2 46 Zn
0.98519225 0.16473672 0.30938798 2 47 Zn
0.97441286 0.66346323 0.30779213 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
0.31398764 0.50108623 0.39137875 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 -7.6756 D
Electric field for dipole correction = 0.000000 -0.000000 0.002122 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2012 -117981.2550 -117981.3308 0.0844 -5.0523
Dipole moment in unit cell = -0.0000 0.0000 -1.6363 D
Electric field for dipole correction = 0.000000 -0.000000 0.000452 Ry/Bohr/e
siesta: 2 -117986.2758 -117980.9077 -117980.9820 0.1922 -4.5457
Dipole moment in unit cell = -0.0000 0.0000 -7.3617 D
Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e
siesta: 3 -117981.1909 -117981.2526 -117981.2812 0.0461 -5.0855
Dipole moment in unit cell = -0.0000 0.0000 -7.3904 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 4 -117981.1898 -117981.2523 -117981.3282 0.0468 -5.0834
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: 5 -117981.1895 -117981.2476 -117981.3229 0.0413 -5.0893
Dipole moment in unit cell = -0.0000 0.0000 -7.3491 D
Electric field for dipole correction = 0.000000 -0.000000 0.002031 Ry/Bohr/e
siesta: 6 -117981.1842 -117981.2262 -117981.3034 0.0405 -5.0846
Dipole moment in unit cell = -0.0000 0.0000 -7.2794 D
Electric field for dipole correction = 0.000000 -0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117981.1844 -117981.2224 -117981.3001 0.0257 -5.0907
Dipole moment in unit cell = -0.0000 0.0000 -7.4075 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 8 -117981.1866 -117981.1983 -117981.2769 0.0170 -5.0783
Dipole moment in unit cell = -0.0000 0.0000 -7.3965 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 9 -117981.1864 -117981.1978 -117981.2729 0.0162 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.3861 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 10 -117981.1845 -117981.1862 -117981.2614 0.0109 -5.0821
Dipole moment in unit cell = -0.0000 0.0000 -7.3934 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 11 -117981.1845 -117981.1854 -117981.2618 0.0125 -5.0815
Dipole moment in unit cell = -0.0000 0.0000 -7.4345 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 12 -117981.1839 -117981.1799 -117981.2560 0.0075 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.4393 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 13 -117981.1839 -117981.1799 -117981.2552 0.0062 -5.0792
Dipole moment in unit cell = -0.0000 0.0000 -7.4317 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 14 -117981.1835 -117981.1794 -117981.2547 0.0035 -5.0825
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: 15 -117981.1834 -117981.1792 -117981.2545 0.0036 -5.0839
Dipole moment in unit cell = -0.0000 0.0000 -7.4098 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 16 -117981.1832 -117981.1791 -117981.2545 0.0057 -5.0860
Dipole moment in unit cell = -0.0000 0.0000 -7.4086 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 17 -117981.1832 -117981.1793 -117981.2548 0.0048 -5.0863
Dipole moment in unit cell = -0.0000 0.0000 -7.4078 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 18 -117981.1830 -117981.1800 -117981.2556 0.0032 -5.0855
Dipole moment in unit cell = -0.0000 0.0000 -7.4123 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 19 -117981.1831 -117981.1800 -117981.2557 0.0008 -5.0846
Dipole moment in unit cell = -0.0000 0.0000 -7.4108 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 20 -117981.1829 -117981.1804 -117981.2561 0.0009 -5.0843
Dipole moment in unit cell = -0.0000 0.0000 -7.4111 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 21 -117981.1829 -117981.1807 -117981.2565 0.0006 -5.0840
Dipole moment in unit cell = -0.0000 0.0000 -7.4100 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 22 -117981.1829 -117981.1810 -117981.2568 0.0005 -5.0841
Dipole moment in unit cell = -0.0000 0.0000 -7.4086 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 23 -117981.1829 -117981.1813 -117981.2571 0.0005 -5.0840
Dipole moment in unit cell = -0.0000 0.0000 -7.4060 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1818
siesta: Atomic forces (eV/Ang):
1 0.037462 0.027337 -0.006949
2 0.024298 0.040486 0.001248
3 0.045238 -0.024581 0.009143
4 -0.001406 0.038832 0.052503
5 0.014245 -0.035526 0.014899
6 -0.003497 -0.042940 -0.037229
7 0.005795 0.116072 -0.019639
8 -0.013849 -0.057046 0.012079
9 -0.186413 -0.102347 -0.054198
10 -0.029762 -0.026533 0.002329
11 -0.058360 0.039395 0.040403
12 0.054853 -0.034927 -0.038812
13 0.014785 0.006528 -0.032002
14 -0.012756 -0.050966 0.037615
15 0.019266 -0.010375 -0.026200
16 0.034314 -0.000227 0.017346
17 0.009266 0.034647 -0.133720
18 0.006020 -0.091521 0.015670
19 -0.022508 -0.090311 -0.011306
20 0.013278 0.035081 0.066683
21 0.061922 0.121651 0.024868
22 0.034037 -0.013188 -0.051807
23 -0.030166 0.011389 -0.032775
24 -0.049604 0.050962 -0.020717
25 -0.024590 0.002275 -0.027720
26 0.010151 -0.013843 -0.008819
27 -0.002490 -0.030132 -0.010117
28 -0.012480 -0.010143 -0.001898
29 0.022983 -0.004166 0.026799
30 -0.000307 -0.025461 -0.021888
31 -0.011581 0.019984 0.037959
32 0.032793 -0.022766 0.010797
33 0.006511 0.009795 0.047063
34 0.022062 -0.003734 -0.085869
35 0.006131 -0.018163 -0.031247
36 0.010317 0.011551 -0.036053
37 -0.004379 0.012958 0.017145
38 0.008597 -0.032706 -0.029227
39 0.054777 -0.019013 -0.006866
40 0.017565 -0.006762 0.012846
41 -0.039817 0.051943 0.098692
42 -0.012090 -0.002904 0.019459
43 -0.001108 -0.010946 -0.012180
44 -0.003857 -0.017576 0.022378
45 -0.005300 0.015033 0.052182
46 0.014755 0.071274 -0.026107
47 0.000907 -0.010380 -0.013937
48 0.021070 0.006025 -0.045620
49 -0.010223 0.011578 0.534329
50 -0.008722 -0.064560 0.278389
51 0.006407 0.002890 0.080779
52 0.063116 -0.052870 0.358207
53 0.008439 0.018238 0.066371
54 -0.056373 -0.065871 0.369663
55 -0.041482 0.072774 0.572875
56 0.009407 -0.023470 0.196637
57 0.030237 0.065812 0.500929
58 -0.069646 -0.026913 0.118537
59 0.004975 0.022046 0.146628
60 0.027797 0.017839 0.033937
61 -0.009173 0.037813 0.125022
62 0.001171 -0.042618 -0.056310
63 0.077525 0.013734 0.053576
64 0.006425 -0.004801 -0.028739
65 -0.059882 0.007802 0.063018
66 -0.017839 -0.011337 0.037787
67 -0.023286 -0.041629 -0.101728
68 -0.005762 0.054596 -0.134734
69 -0.019641 -0.092368 -0.093525
70 -0.011674 0.050585 -0.063935
71 0.045131 -0.099100 -0.113881
72 0.022460 0.073752 -0.079958
73 0.000579 -0.000633 -0.055014
74 -0.005065 0.012349 -0.009181
75 -0.006296 0.002003 -0.033929
76 0.001962 0.011869 0.007762
77 0.010198 0.002046 -0.039293
78 0.005601 0.013507 -0.006585
79 0.003582 0.007712 0.024748
80 0.001359 -0.014399 0.016000
81 0.002466 0.015704 -0.004125
82 0.004846 -0.013284 0.013844
83 -0.003345 0.016450 0.006764
84 -0.004073 -0.018231 0.025329
85 -0.004830 0.032781 0.101308
86 -0.000780 0.040214 0.078288
87 -0.002783 0.033872 0.091968
88 -0.005461 0.041930 0.078323
89 0.005564 0.029725 0.107710
90 0.003327 0.039137 0.080077
91 -0.007143 -0.024664 -0.101929
92 -0.001978 -0.011092 -0.108294
93 0.002165 -0.028100 -0.105041
94 0.002555 -0.007375 -0.105262
95 0.004000 -0.028147 -0.113625
96 -0.001175 -0.005824 -0.106011
97 0.000399 0.023848 0.155226
98 0.001415 0.019641 0.160162
99 0.001145 0.023386 0.152498
100 0.000680 0.020498 0.159346
101 -0.001045 0.022490 0.152810
102 -0.000657 0.020084 0.160529
103 0.001829 -0.015139 0.014912
104 0.001806 -0.021226 0.015118
105 -0.002397 -0.014900 0.015874
106 -0.001161 -0.019449 0.014027
107 0.000994 -0.013945 0.016567
108 0.000538 -0.018683 0.017097
109 0.001169 -0.170090 -0.168275
110 0.000570 -0.169231 -0.172424
111 -0.001433 -0.169237 -0.168467
112 -0.000818 -0.168671 -0.171615
113 -0.000798 -0.168269 -0.168293
114 -0.000681 -0.170149 -0.171907
115 -0.001430 0.067464 -0.202347
116 -0.001681 0.071746 -0.203392
117 0.000836 0.067142 -0.201478
118 0.000034 0.070013 -0.204677
119 0.000282 0.065241 -0.204639
120 -0.000207 0.071137 -0.203268
121 -0.000505 0.067676 -0.341951
122 -0.000335 0.066157 -0.338691
123 -0.000037 0.068652 -0.336839
124 0.000209 0.067077 -0.335614
125 0.000392 0.067060 -0.349923
126 0.000342 0.064827 -0.350069
127 -0.000075 -0.029918 -0.205580
128 -0.000000 -0.030617 -0.207818
129 0.000031 -0.030776 -0.210527
130 -0.000050 -0.031097 -0.210006
131 0.000055 -0.028800 -0.197280
132 -0.000017 -0.029018 -0.196202
133 0.217125 0.117861 0.055687
----------------------------------------
Tot 0.268267 -0.251710 -1.906511
----------------------------------------
Max 0.572875
Res 0.095868 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.217125 constrained
Stress-tensor-Voigt (kbar): -19.73 -19.12 -9.82 -0.14 -0.49 -0.02
(Free)E + p*V (eV/cell) -117927.5845
Target enthalpy (eV/cell) -117981.2575
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 1.816 -0.020 1.731 1.748 1.733 -0.095 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.749 1.847 -0.027 1.662 1.905 1.622 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.753 1.863 -0.033 1.640 1.867 1.667 -0.078 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.642 1.899 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.745 1.865 -0.032 1.630 1.863 1.669 -0.076 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.754 1.847 -0.028 1.628 1.913 1.657 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.631 1.891 1.651 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.762 1.814 -0.020 1.736 1.743 1.742 -0.095 -0.083 -0.103
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.663 1.904 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.751 1.861 -0.032 1.661 1.882 1.632 -0.071 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.770 1.817 -0.023 1.746 1.748 1.739 -0.107 -0.086 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.793 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.783 1.749 1.769 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.794 1.858 -0.040 1.755 1.738 1.755 -0.100 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.792 1.859 -0.040 1.749 1.755 1.739 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.046 1.777 1.742 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.792 1.859 -0.040 1.749 1.755 1.739 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.828 1.860 -0.046 1.778 1.744 1.774 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.754 1.751 1.751 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.791 1.859 -0.040 1.741 1.753 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.815 1.855 -0.041 1.762 1.753 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.830 1.854 -0.043 1.772 1.760 1.769 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
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 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.757 1.756 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.855 -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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 11.159 0.360 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.155 0.358 0.221 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.010 0.232 0.238 0.236
17 11.146 0.302 0.292 1.979 1.968 1.969 1.982 1.968 0.007
0.008 0.008 0.006 0.004 0.223 0.232 0.200
18 11.147 0.334 0.237 1.956 1.981 1.968 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.142 0.325 0.249 1.948 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.154 0.296 0.300 1.971 1.977 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.150 0.290 0.306 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.207 0.230 0.223
23 11.130 0.317 0.250 1.955 1.973 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.330 0.250 1.965 1.974 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.236
37 11.200 0.387 0.210 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.180 0.361 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.231
39 11.165 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.232
40 11.190 0.376 0.215 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.168 0.336 0.235 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.191 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.187 0.345 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.182 0.348 0.232 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.166 0.330 0.238 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
47 11.194 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.185 0.342 0.238 1.975 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 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 0.233
63 11.170 0.327 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 0.233
64 11.163 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.170 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 0.233
66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.232
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.176 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 0.230 0.231
69 11.177 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.228 0.231
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 0.006
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 0.232 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 0.005 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 0.005 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 0.005 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 0.229 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 0.200 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 2.042 0.499 0.035 0.201 0.234 0.209 0.116 0.073 0.111
0.139 0.104 0.071 0.107 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1379 MB
siesta: ==============================
Begin CG move = 46
==============================
outcoor: Atomic coordinates (fractional):
0.46347823 0.42785570 0.38046493 1 1 O
0.48329712 0.91164829 0.37672312 1 2 O
0.98756995 0.17018608 0.37588346 1 3 O
0.98062342 0.67292496 0.37889053 1 4 O
0.64741608 0.17004623 0.37600980 1 5 O
0.65299068 0.67309215 0.37967408 1 6 O
0.81714472 0.42046459 0.37836056 1 7 O
0.81729211 0.92340727 0.37493021 1 8 O
0.16807504 0.42880795 0.37943517 1 9 O
0.15161238 0.91146931 0.37668237 1 10 O
0.31761748 0.15747880 0.37876865 1 11 O
0.31597376 0.64953760 0.38044712 1 12 O
0.65074237 0.33785947 0.36840638 2 13 Zn
0.65291340 0.83681764 0.36630775 2 14 Zn
0.98409516 0.33822387 0.36812773 2 15 Zn
0.98156023 0.83731056 0.36621413 2 16 Zn
0.31745191 0.30861886 0.36172958 2 17 Zn
0.31770895 0.82901031 0.36782652 2 18 Zn
0.48524707 0.07842838 0.36740743 2 19 Zn
0.50652877 0.59714781 0.36124647 2 20 Zn
0.14996020 0.07800477 0.36729569 2 21 Zn
0.12955884 0.60473800 0.35999067 2 22 Zn
0.81763876 0.09002195 0.36592052 2 23 Zn
0.81689441 0.58743604 0.36825423 2 24 Zn
0.64894194 0.33182788 0.32482453 1 25 O
0.65046916 0.82806006 0.32296505 1 26 O
0.98594722 0.33266149 0.32463060 1 27 O
0.98448654 0.82813732 0.32291380 1 28 O
0.31736980 0.32958689 0.32145109 1 29 O
0.31752724 0.82633711 0.32446080 1 30 O
0.48350491 0.08042418 0.32293525 1 31 O
0.48281924 0.58080051 0.32115210 1 32 O
0.15177729 0.08050870 0.32287560 1 33 O
0.14910261 0.58247596 0.32025724 1 34 O
0.81761696 0.08205283 0.32242007 1 35 O
0.81442926 0.57982669 0.32391473 1 36 O
0.81731063 0.41220726 0.30999369 2 37 Zn
0.81748733 0.91346632 0.30965093 2 38 Zn
0.14885346 0.41223090 0.30886997 2 39 Zn
0.15155468 0.91253737 0.30970578 2 40 Zn
0.48640001 0.41161250 0.30873432 2 41 Zn
0.48361327 0.91259536 0.30974235 2 42 Zn
0.65011187 0.16433224 0.30931535 2 43 Zn
0.65302021 0.66354434 0.30765537 2 44 Zn
0.31772759 0.16050117 0.30767952 2 45 Zn
0.31732798 0.66591393 0.30738505 2 46 Zn
0.98514616 0.16482134 0.30937630 2 47 Zn
0.97439582 0.66345890 0.30777067 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
0.31385885 0.50124947 0.39144003 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 -7.3453 D
Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1841 -117981.1664 -117981.2421 0.0121 -5.0892
Dipole moment in unit cell = -0.0000 0.0000 -9.2987 D
Electric field for dipole correction = 0.000000 -0.000000 0.002570 Ry/Bohr/e
siesta: 2 -117981.5102 -117981.1394 -117981.2164 0.7560 -4.7436
Dipole moment in unit cell = -0.0000 0.0000 -7.4113 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 3 -117981.1842 -117981.1663 -117981.2389 0.0117 -5.0830
Dipole moment in unit cell = -0.0000 0.0000 -7.4243 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 4 -117981.1842 -117981.1664 -117981.2420 0.0114 -5.0818
Dipole moment in unit cell = -0.0000 0.0000 -7.4098 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 5 -117981.1838 -117981.1674 -117981.2428 0.0108 -5.0834
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: 6 -117981.1837 -117981.1683 -117981.2441 0.0103 -5.0843
Dipole moment in unit cell = -0.0000 0.0000 -7.4152 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 7 -117981.1838 -117981.1748 -117981.2508 0.0058 -5.0840
Dipole moment in unit cell = -0.0000 0.0000 -7.4107 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 8 -117981.1837 -117981.1768 -117981.2525 0.0044 -5.0846
Dipole moment in unit cell = -0.0000 0.0000 -7.4126 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 9 -117981.1837 -117981.1786 -117981.2543 0.0033 -5.0844
Dipole moment in unit cell = -0.0000 0.0000 -7.4058 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 10 -117981.1839 -117981.1814 -117981.2571 0.0015 -5.0848
Dipole moment in unit cell = -0.0000 0.0000 -7.4070 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 11 -117981.1839 -117981.1815 -117981.2572 0.0015 -5.0846
Dipole moment in unit cell = -0.0000 0.0000 -7.4066 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 12 -117981.1838 -117981.1827 -117981.2584 0.0007 -5.0841
Dipole moment in unit cell = -0.0000 0.0000 -7.4076 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 13 -117981.1837 -117981.1831 -117981.2589 0.0003 -5.0836
Dipole moment in unit cell = -0.0000 0.0000 -7.4085 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1833
siesta: Atomic forces (eV/Ang):
1 0.005203 0.018564 -0.015852
2 0.018575 0.019980 -0.002916
3 0.017648 -0.002708 0.003809
4 0.010630 0.027384 0.042673
5 0.026344 -0.017486 0.009987
6 0.000373 -0.040016 -0.024340
7 0.009257 0.093951 -0.025166
8 -0.017788 -0.040079 0.009377
9 -0.105532 -0.063765 -0.032598
10 -0.011647 -0.015688 -0.007595
11 -0.039107 0.077969 0.025454
12 0.061816 -0.045343 -0.056742
13 0.021957 0.012914 -0.026533
14 -0.020802 -0.033852 0.030136
15 -0.000447 -0.002989 -0.025491
16 0.030773 -0.005205 0.013980
17 0.012328 0.010069 -0.107451
18 0.003217 -0.032852 0.016146
19 -0.018947 -0.039856 0.004280
20 -0.001925 0.043189 0.049068
21 0.033981 0.089447 0.034212
22 0.037749 -0.014168 -0.062009
23 -0.013789 -0.003097 -0.044303
24 -0.018229 0.043538 -0.031316
25 -0.022335 0.000602 -0.021908
26 0.008053 -0.012975 -0.002228
27 -0.006686 -0.023832 -0.004797
28 -0.009698 -0.012762 -0.000143
29 0.022803 -0.007975 0.035746
30 -0.000006 -0.023353 -0.007100
31 -0.010450 0.019455 0.039097
32 0.036948 -0.019805 0.027755
33 0.007259 0.009231 0.048341
34 0.016878 -0.003376 -0.062132
35 0.007745 -0.017617 -0.025331
36 0.008105 0.011458 -0.021312
37 0.001154 0.003126 0.020057
38 0.009576 -0.029502 -0.026228
39 0.048513 -0.018093 -0.009055
40 0.012690 -0.006995 0.017237
41 -0.038744 0.040549 0.084980
42 -0.009325 0.002190 0.020085
43 -0.002920 -0.013461 -0.009243
44 0.011167 -0.011943 0.020760
45 -0.005524 0.011531 0.042365
46 0.026685 0.061716 -0.034391
47 0.000955 -0.012692 -0.008959
48 0.020042 0.011435 -0.032076
49 -0.010357 0.010911 0.527377
50 -0.008074 -0.063983 0.276037
51 0.006423 0.002727 0.081000
52 0.062734 -0.052991 0.353402
53 0.008829 0.018382 0.069476
54 -0.056483 -0.065937 0.364977
55 -0.040803 0.073938 0.571118
56 0.008513 -0.024181 0.192922
57 0.029654 0.066498 0.497408
58 -0.068842 -0.026460 0.110551
59 0.004763 0.023218 0.146095
60 0.027376 0.016931 0.033573
61 -0.009286 0.037105 0.124599
62 0.000058 -0.041640 -0.057028
63 0.077037 0.013309 0.054044
64 0.005746 -0.004592 -0.029511
65 -0.059310 0.007836 0.063109
66 -0.016672 -0.011309 0.036819
67 -0.022738 -0.041750 -0.102203
68 -0.005227 0.053982 -0.134714
69 -0.018702 -0.092535 -0.094614
70 -0.011938 0.051495 -0.064723
71 0.043491 -0.099217 -0.115047
72 0.022277 0.073846 -0.079742
73 0.000623 -0.000491 -0.054648
74 -0.004928 0.012276 -0.008460
75 -0.006214 0.002111 -0.033707
76 0.002023 0.011838 0.007692
77 0.010062 0.002092 -0.038926
78 0.005337 0.013488 -0.006278
79 0.003506 0.007734 0.024878
80 0.001233 -0.014423 0.016108
81 0.002330 0.015751 -0.003526
82 0.004862 -0.013433 0.014298
83 -0.003157 0.016481 0.007202
84 -0.003948 -0.018296 0.025500
85 -0.004812 0.032706 0.100942
86 -0.000650 0.040246 0.077827
87 -0.002737 0.033930 0.091774
88 -0.005332 0.041928 0.078241
89 0.005501 0.029690 0.107381
90 0.003081 0.039184 0.079853
91 -0.006990 -0.024625 -0.102206
92 -0.001868 -0.011105 -0.108579
93 0.002107 -0.028156 -0.105479
94 0.002467 -0.007384 -0.105537
95 0.003904 -0.028021 -0.113798
96 -0.001199 -0.005841 -0.106195
97 0.000399 0.023871 0.155434
98 0.001381 0.019647 0.160342
99 0.001140 0.023431 0.152770
100 0.000645 0.020514 0.159613
101 -0.001022 0.022535 0.153059
102 -0.000594 0.020086 0.160757
103 0.001845 -0.015135 0.015161
104 0.001806 -0.021222 0.015321
105 -0.002378 -0.014916 0.016037
106 -0.001152 -0.019455 0.014189
107 0.000957 -0.013951 0.016778
108 0.000522 -0.018674 0.017293
109 0.001159 -0.170101 -0.168289
110 0.000558 -0.169212 -0.172408
111 -0.001412 -0.169243 -0.168484
112 -0.000792 -0.168647 -0.171625
113 -0.000806 -0.168274 -0.168312
114 -0.000693 -0.170099 -0.171953
115 -0.001416 0.067445 -0.202339
116 -0.001677 0.071747 -0.203382
117 0.000808 0.067124 -0.201453
118 0.000021 0.070009 -0.204648
119 0.000301 0.065229 -0.204599
120 -0.000196 0.071124 -0.203229
121 -0.000502 0.067613 -0.342170
122 -0.000336 0.066084 -0.338924
123 -0.000038 0.068589 -0.337066
124 0.000212 0.067001 -0.335842
125 0.000391 0.066991 -0.350153
126 0.000328 0.064750 -0.350278
127 -0.000075 -0.029876 -0.205262
128 -0.000001 -0.030576 -0.207498
129 0.000031 -0.030733 -0.210208
130 -0.000049 -0.031055 -0.209686
131 0.000055 -0.028758 -0.196961
132 -0.000018 -0.028977 -0.195883
133 0.171172 0.072396 0.027509
----------------------------------------
Tot 0.318770 -0.172646 -1.918772
----------------------------------------
Max 0.571118
Res 0.093990 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.171172 constrained
Stress-tensor-Voigt (kbar): -19.70 -19.10 -9.78 -0.14 -0.48 -0.03
(Free)E + p*V (eV/cell) -117927.6875
Target enthalpy (eV/cell) -117981.2591
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 1.816 -0.020 1.731 1.747 1.733 -0.095 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.749 1.847 -0.027 1.662 1.905 1.622 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.740 1.846 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.753 1.863 -0.033 1.640 1.867 1.667 -0.078 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.642 1.899 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.746 1.864 -0.032 1.631 1.864 1.669 -0.076 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.028 1.628 1.913 1.657 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.631 1.891 1.651 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.760 1.814 -0.020 1.735 1.743 1.739 -0.095 -0.083 -0.102
0.007 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.027 1.663 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.751 1.861 -0.032 1.661 1.882 1.632 -0.071 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.769 1.817 -0.023 1.745 1.747 1.739 -0.106 -0.086 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.793 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.756 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.784 1.748 1.769 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.794 1.858 -0.040 1.755 1.739 1.755 -0.100 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.792 1.859 -0.040 1.749 1.755 1.739 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.046 1.777 1.742 1.776 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.792 1.859 -0.040 1.749 1.755 1.740 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.828 1.860 -0.046 1.778 1.744 1.774 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.753 1.751 1.751 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.791 1.859 -0.040 1.741 1.754 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.816 1.855 -0.041 1.763 1.753 1.764 -0.103 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.830 1.854 -0.043 1.772 1.760 1.769 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.768 1.753 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 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.855 -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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.156 0.358 0.221 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.010 0.232 0.238 0.236
17 11.147 0.303 0.291 1.979 1.968 1.969 1.982 1.968 0.007
0.008 0.008 0.006 0.004 0.223 0.232 0.200
18 11.147 0.334 0.237 1.956 1.981 1.968 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.245
19 11.142 0.324 0.249 1.948 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.154 0.296 0.300 1.971 1.977 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.219
21 11.143 0.326 0.248 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.234 0.229
22 11.151 0.290 0.306 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.207 0.230 0.223
23 11.131 0.318 0.249 1.955 1.974 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.233 0.231
24 11.162 0.329 0.250 1.964 1.974 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.236
37 11.200 0.387 0.210 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.180 0.361 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.165 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.232
40 11.190 0.376 0.215 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.168 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.191 0.375 0.216 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.187 0.345 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.182 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.166 0.330 0.239 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.230
47 11.194 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.185 0.342 0.238 1.975 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.232 0.233
63 11.169 0.327 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 0.233
64 11.163 0.319 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.170 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 0.233
66 11.161 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.232
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.176 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 0.230 0.231
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.228 0.231
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 0.006
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 0.232 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 0.005 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 0.005 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 0.005 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 0.229 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 0.200 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 2.044 0.502 0.035 0.201 0.234 0.209 0.116 0.073 0.112
0.139 0.104 0.071 0.107 0.142
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 17. Mean atomic displacement = 0.0094
* Maximum dynamic memory allocated = 1383 MB
siesta: ==============================
Begin CG move = 47
==============================
outcoor: Atomic coordinates (fractional):
0.46334545 0.42738146 0.38024858 1 1 O
0.48356302 0.91196747 0.37673324 1 2 O
0.98714048 0.17060793 0.37585785 1 3 O
0.98138859 0.67301060 0.37895957 1 4 O
0.64841821 0.17023567 0.37601361 1 5 O
0.65330819 0.67269029 0.37971263 1 6 O
0.81737094 0.42117794 0.37830268 1 7 O
0.81708490 0.92315818 0.37494514 1 8 O
0.16784358 0.42819155 0.37936260 1 9 O
0.15150511 0.91143700 0.37664812 1 10 O
0.31724014 0.15842954 0.37882502 1 11 O
0.31730621 0.64871232 0.38011409 1 12 O
0.65102912 0.33818666 0.36834801 2 13 Zn
0.65257784 0.83661232 0.36638512 2 14 Zn
0.98406300 0.33843434 0.36805057 2 15 Zn
0.98181873 0.83716047 0.36625112 2 16 Zn
0.31754916 0.30841626 0.36150619 2 17 Zn
0.31776337 0.82932358 0.36786354 2 18 Zn
0.48537398 0.07859208 0.36757100 2 19 Zn
0.50665908 0.59781027 0.36130571 2 20 Zn
0.14979362 0.07878979 0.36753930 2 21 Zn
0.13038126 0.60459373 0.35980400 2 22 Zn
0.81763993 0.08975966 0.36574524 2 23 Zn
0.81715685 0.58780602 0.36820998 2 24 Zn
0.64877504 0.33173793 0.32479076 1 25 O
0.65053029 0.82795790 0.32302065 1 26 O
0.98589715 0.33247866 0.32464780 1 27 O
0.98439287 0.82797769 0.32293804 1 28 O
0.31756343 0.32937475 0.32154243 1 29 O
0.31756670 0.82623762 0.32452066 1 30 O
0.48341460 0.08063033 0.32310508 1 31 O
0.48348772 0.58060927 0.32121527 1 32 O
0.15188196 0.08055679 0.32306897 1 33 O
0.14943207 0.58247303 0.32014455 1 34 O
0.81774282 0.08180831 0.32236067 1 35 O
0.81459876 0.57991035 0.32397493 1 36 O
0.81745505 0.41216253 0.31009717 2 37 Zn
0.81759954 0.91315526 0.30959987 2 38 Zn
0.14935939 0.41207173 0.30884654 2 39 Zn
0.15163345 0.91251012 0.30977386 2 40 Zn
0.48597961 0.41181972 0.30889682 2 41 Zn
0.48356074 0.91274563 0.30980910 2 42 Zn
0.65002002 0.16406205 0.30931099 2 43 Zn
0.65344186 0.66348135 0.30771472 2 44 Zn
0.31765849 0.16047182 0.30776956 2 45 Zn
0.31788878 0.66668907 0.30729895 2 46 Zn
0.98526518 0.16450159 0.30938399 2 47 Zn
0.97465559 0.66357762 0.30775023 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
0.31603785 0.50155202 0.39135656 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 -7.3630 D
Electric field for dipole correction = 0.000000 -0.000000 0.002035 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1914 -117981.2140 -117981.2898 0.0388 -5.0765
Dipole moment in unit cell = -0.0000 0.0000 -6.5655 D
Electric field for dipole correction = 0.000000 -0.000000 0.001815 Ry/Bohr/e
siesta: 2 -117982.6499 -117981.0994 -117981.1752 1.5879 -4.8546
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 -117981.1871 -117981.2127 -117981.2441 0.0254 -5.0827
Dipole moment in unit cell = -0.0000 0.0000 -7.3143 D
Electric field for dipole correction = 0.000000 -0.000000 0.002022 Ry/Bohr/e
siesta: 4 -117981.1868 -117981.2118 -117981.2874 0.0244 -5.0828
Dipole moment in unit cell = -0.0000 0.0000 -7.3658 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 5 -117981.1858 -117981.2095 -117981.2851 0.0219 -5.0785
Dipole moment in unit cell = -0.0000 0.0000 -7.3988 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 6 -117981.1852 -117981.2066 -117981.2817 0.0197 -5.0759
Dipole moment in unit cell = -0.0000 0.0000 -7.3928 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 7 -117981.1833 -117981.1969 -117981.2721 0.0272 -5.0798
Dipole moment in unit cell = -0.0000 0.0000 -7.3604 D
Electric field for dipole correction = 0.000000 -0.000000 0.002034 Ry/Bohr/e
siesta: 8 -117981.1836 -117981.1917 -117981.2686 0.0130 -5.0847
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: 9 -117981.1839 -117981.1865 -117981.2639 0.0056 -5.0834
Dipole moment in unit cell = -0.0000 0.0000 -7.4323 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 10 -117981.1843 -117981.1843 -117981.2609 0.0045 -5.0805
Dipole moment in unit cell = -0.0000 0.0000 -7.4155 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 11 -117981.1838 -117981.1826 -117981.2582 0.0072 -5.0830
Dipole moment in unit cell = -0.0000 0.0000 -7.4102 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 12 -117981.1838 -117981.1822 -117981.2579 0.0043 -5.0835
Dipole moment in unit cell = -0.0000 0.0000 -7.3986 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 13 -117981.1835 -117981.1816 -117981.2573 0.0015 -5.0844
Dipole moment in unit cell = -0.0000 0.0000 -7.3970 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 14 -117981.1835 -117981.1815 -117981.2572 0.0014 -5.0845
Dipole moment in unit cell = -0.0000 0.0000 -7.3919 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 15 -117981.1833 -117981.1818 -117981.2575 0.0012 -5.0829
Dipole moment in unit cell = -0.0000 0.0000 -7.3916 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 16 -117981.1834 -117981.1819 -117981.2577 0.0012 -5.0829
Dipole moment in unit cell = -0.0000 0.0000 -7.3906 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 17 -117981.1834 -117981.1822 -117981.2581 0.0011 -5.0824
Dipole moment in unit cell = -0.0000 0.0000 -7.3898 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 18 -117981.1834 -117981.1824 -117981.2581 0.0006 -5.0823
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: 19 -117981.1834 -117981.1824 -117981.2582 0.0005 -5.0823
Dipole moment in unit cell = -0.0000 0.0000 -7.3883 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 20 -117981.1834 -117981.1826 -117981.2583 0.0005 -5.0823
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: 21 -117981.1835 -117981.1828 -117981.2586 0.0003 -5.0821
Dipole moment in unit cell = -0.0000 0.0000 -7.3892 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1829
siesta: Atomic forces (eV/Ang):
1 0.220335 -0.053242 -0.021904
2 -0.043901 -0.020777 0.022441
3 -0.010557 -0.053442 0.015222
4 0.068404 -0.046372 -0.009882
5 -0.068529 -0.014266 0.002374
6 0.018489 0.033084 0.020321
7 -0.011668 0.015703 -0.019135
8 0.028208 -0.032496 -0.001435
9 0.264733 0.200212 0.069681
10 0.024148 0.067690 0.001591
11 0.068173 -0.033936 0.068731
12 -0.002728 0.161496 -0.008546
13 0.008963 -0.047202 -0.036322
14 0.042349 -0.025103 0.040008
15 0.016828 0.004654 0.014068
16 -0.028632 0.029301 0.011318
17 -0.045520 0.105088 0.111713
18 0.015881 -0.069314 0.007218
19 -0.030142 0.034646 -0.015587
20 0.042731 -0.059157 -0.093963
21 0.039212 -0.109110 -0.017762
22 -0.123230 -0.033202 0.058726
23 0.019179 -0.024804 0.029708
24 0.031956 0.033887 -0.023908
25 -0.002986 -0.012908 -0.020028
26 -0.008725 0.004452 -0.010813
27 0.042724 -0.016129 -0.044930
28 0.015353 0.007828 0.000767
29 -0.009083 0.022525 -0.127312
30 0.006317 0.018123 -0.002789
31 -0.003575 -0.004859 0.021748
32 -0.046957 0.054938 0.004493
33 -0.000978 -0.007560 0.023279
34 0.043087 0.004830 -0.099529
35 -0.012761 -0.022665 -0.033716
36 0.046499 0.004541 -0.044248
37 -0.026702 0.017694 0.010747
38 -0.016785 -0.011369 -0.000928
39 -0.027529 0.003391 0.011984
40 -0.008881 0.021400 0.008603
41 0.032474 -0.002459 -0.037966
42 0.018206 -0.005805 0.010300
43 0.000493 0.005916 -0.010244
44 -0.026441 -0.000028 -0.021148
45 0.001134 -0.014777 -0.006787
46 -0.013877 0.045655 0.041724
47 0.019135 -0.008959 -0.018448
48 -0.010725 -0.023074 -0.031490
49 -0.005712 0.011705 0.550891
50 -0.007162 -0.065910 0.265292
51 0.009491 -0.002061 0.080743
52 0.062896 -0.053704 0.381694
53 0.000372 0.017021 0.120476
54 -0.057685 -0.064440 0.393292
55 -0.041255 0.064363 0.575050
56 0.010705 -0.019910 0.211598
57 0.033383 0.061391 0.504012
58 -0.067839 -0.023408 0.102837
59 0.001798 0.019549 0.185345
60 0.029854 0.021907 0.008358
61 -0.010168 0.040563 0.123834
62 -0.004442 -0.048527 -0.053740
63 0.074772 0.015438 0.053137
64 0.015582 -0.016790 -0.025361
65 -0.056340 0.008528 0.062056
66 -0.019613 -0.013734 0.038760
67 -0.010782 -0.040399 -0.102943
68 -0.004887 0.061228 -0.139747
69 -0.026806 -0.089352 -0.089751
70 -0.008962 0.051585 -0.067945
71 0.039590 -0.090102 -0.100495
72 0.018852 0.068307 -0.078513
73 0.000910 -0.001118 -0.053481
74 -0.003818 0.013262 -0.010478
75 -0.006244 0.001614 -0.034026
76 0.000704 0.013666 0.006077
77 0.009737 0.001678 -0.039219
78 0.005956 0.014028 -0.003407
79 0.001897 0.007375 0.022599
80 0.000944 -0.015015 0.017173
81 0.003513 0.015324 -0.003803
82 0.004887 -0.013343 0.015139
83 -0.002704 0.015251 0.004365
84 -0.003757 -0.017290 0.025496
85 -0.004482 0.033059 0.100696
86 -0.002059 0.039920 0.077433
87 -0.002583 0.034701 0.092361
88 -0.004012 0.041592 0.076955
89 0.005039 0.030871 0.107437
90 0.003145 0.038414 0.080818
91 -0.006420 -0.025895 -0.102497
92 -0.001897 -0.010696 -0.108656
93 0.001259 -0.028098 -0.104340
94 0.002139 -0.007628 -0.106058
95 0.004206 -0.028298 -0.112063
96 -0.000836 -0.005561 -0.106173
97 0.000361 0.023694 0.155150
98 0.001141 0.019761 0.160369
99 0.001088 0.023309 0.152740
100 0.000930 0.020585 0.159707
101 -0.000925 0.022229 0.152811
102 -0.000585 0.020266 0.160435
103 0.001991 -0.015113 0.014820
104 0.001901 -0.021248 0.015392
105 -0.002437 -0.014827 0.015605
106 -0.001210 -0.019534 0.014178
107 0.000882 -0.013734 0.016740
108 0.000479 -0.018774 0.017324
109 0.001149 -0.169954 -0.168255
110 0.000667 -0.169401 -0.172305
111 -0.001333 -0.169103 -0.168444
112 -0.000752 -0.168732 -0.171809
113 -0.000889 -0.168106 -0.168399
114 -0.000843 -0.170252 -0.171851
115 -0.001514 0.067508 -0.202369
116 -0.001696 0.071717 -0.203483
117 0.000765 0.067219 -0.201327
118 -0.000011 0.069887 -0.204639
119 0.000433 0.065229 -0.204491
120 -0.000145 0.071083 -0.203312
121 -0.000504 0.067595 -0.342132
122 -0.000371 0.066157 -0.338855
123 -0.000017 0.068570 -0.337013
124 0.000249 0.067088 -0.335752
125 0.000362 0.067000 -0.350071
126 0.000318 0.064792 -0.350210
127 -0.000073 -0.029892 -0.205349
128 -0.000009 -0.030589 -0.207586
129 0.000031 -0.030744 -0.210292
130 -0.000039 -0.031063 -0.209770
131 0.000052 -0.028762 -0.197043
132 -0.000018 -0.028983 -0.195976
133 -0.453582 -0.273166 -0.013235
----------------------------------------
Tot 0.081110 -0.423186 -1.809524
----------------------------------------
Max 0.575050
Res 0.101442 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.453582 constrained
Stress-tensor-Voigt (kbar): -19.61 -19.17 -9.89 -0.03 -0.42 0.07
(Free)E + p*V (eV/cell) -117927.5736
Target enthalpy (eV/cell) -117981.2586
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 1.816 -0.021 1.734 1.746 1.740 -0.096 -0.084 -0.103
0.007 0.005 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.662 1.908 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.740 1.846 -0.026 1.643 1.896 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.637 1.866 1.667 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.740 1.846 -0.026 1.642 1.897 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.027 1.626 1.912 1.658 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.737 1.847 -0.025 1.630 1.890 1.651 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.748 1.812 -0.017 1.730 1.742 1.727 -0.093 -0.083 -0.098
0.006 0.004 0.003 0.006 0.007
10 6.749 1.846 -0.027 1.662 1.906 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.752 1.861 -0.032 1.662 1.882 1.632 -0.072 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.777 1.819 -0.025 1.754 1.749 1.740 -0.110 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.793 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.040 1.750 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.834 1.859 -0.047 1.786 1.750 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.755 1.740 1.756 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.792 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.045 1.775 1.743 1.777 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.828 1.861 -0.046 1.778 1.744 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.755 1.751 1.751 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.791 1.859 -0.040 1.742 1.753 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.772 1.761 1.768 -0.106 -0.105 -0.106
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 6.828 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 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 1.766 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 11.160 0.362 0.221 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.154 0.356 0.222 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.010 0.232 0.238 0.236
17 11.143 0.296 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.008 0.006 0.004 0.223 0.231 0.201
18 11.147 0.335 0.236 1.957 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.234 0.244
19 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.151 0.291 0.304 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.153 0.293 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.208 0.230 0.222
23 11.130 0.317 0.250 1.955 1.973 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
24 11.161 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.388 0.210 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.179 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.165 0.334 0.235 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.167 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.193 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.386 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.187 0.345 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.182 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.167 0.330 0.239 1.976 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.232 0.228 0.230
47 11.194 0.383 0.212 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
48 11.185 0.341 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 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 0.233
63 11.170 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 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.170 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 0.233
66 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
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 0.230 0.231
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.229 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 0.503 0.035 0.201 0.233 0.210 0.114 0.073 0.113
0.139 0.103 0.071 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1385 MB
siesta: ==============================
Begin CG move = 48
==============================
outcoor: Atomic coordinates (fractional):
0.46341425 0.42762721 0.38036069 1 1 O
0.48342523 0.91180208 0.37672800 1 2 O
0.98736303 0.17038933 0.37587112 1 3 O
0.98099209 0.67296622 0.37892380 1 4 O
0.64789891 0.17013750 0.37601164 1 5 O
0.65314366 0.67289853 0.37969266 1 6 O
0.81725371 0.42080829 0.37833267 1 7 O
0.81719227 0.92328726 0.37493740 1 8 O
0.16796352 0.42851097 0.37940021 1 9 O
0.15156070 0.91145375 0.37666587 1 10 O
0.31743567 0.15793687 0.37879581 1 11 O
0.31661574 0.64913998 0.38028666 1 12 O
0.65088053 0.33801711 0.36837825 2 13 Zn
0.65275173 0.83671872 0.36634503 2 14 Zn
0.98407967 0.33832528 0.36809055 2 15 Zn
0.98168478 0.83723825 0.36623195 2 16 Zn
0.31749876 0.30852125 0.36162195 2 17 Zn
0.31773517 0.82916124 0.36784436 2 18 Zn
0.48530822 0.07850725 0.36748624 2 19 Zn
0.50659156 0.59746699 0.36127502 2 20 Zn
0.14987994 0.07838300 0.36741306 2 21 Zn
0.12995509 0.60466849 0.35990073 2 22 Zn
0.81763932 0.08989558 0.36583607 2 23 Zn
0.81702086 0.58761430 0.36823291 2 24 Zn
0.64886153 0.33178454 0.32480826 1 25 O
0.65049861 0.82801084 0.32299183 1 26 O
0.98592309 0.33257340 0.32463889 1 27 O
0.98444141 0.82806041 0.32292548 1 28 O
0.31746309 0.32948468 0.32149510 1 29 O
0.31754625 0.82628917 0.32448964 1 30 O
0.48346140 0.08052351 0.32301708 1 31 O
0.48314132 0.58070837 0.32118254 1 32 O
0.15182772 0.08053187 0.32296877 1 33 O
0.14926135 0.58247455 0.32020295 1 34 O
0.81767760 0.08193502 0.32239145 1 35 O
0.81451093 0.57986700 0.32394373 1 36 O
0.81738021 0.41218571 0.31004355 2 37 Zn
0.81754139 0.91331645 0.30962633 2 38 Zn
0.14909722 0.41215421 0.30885868 2 39 Zn
0.15159263 0.91252424 0.30973858 2 40 Zn
0.48619746 0.41171234 0.30881262 2 41 Zn
0.48358796 0.91266776 0.30977451 2 42 Zn
0.65006762 0.16420206 0.30931325 2 43 Zn
0.65322336 0.66351399 0.30768397 2 44 Zn
0.31769430 0.16048703 0.30772290 2 45 Zn
0.31759818 0.66628740 0.30734356 2 46 Zn
0.98520350 0.16466728 0.30938001 2 47 Zn
0.97452097 0.66351610 0.30776083 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
0.31490871 0.50139524 0.39139981 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 -7.3978 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1899 -117981.1700 -117981.2458 0.0311 -5.0851
Dipole moment in unit cell = -0.0000 0.0000 -7.9913 D
Electric field for dipole correction = 0.000000 -0.000000 0.002209 Ry/Bohr/e
siesta: 2 -117981.6756 -117981.1526 -117981.2293 0.9790 -4.8463
Dipole moment in unit cell = -0.0000 0.0000 -7.4186 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 3 -117981.1890 -117981.1704 -117981.2527 0.0296 -5.0837
Dipole moment in unit cell = -0.0000 0.0000 -7.4274 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 4 -117981.1890 -117981.1709 -117981.2468 0.0285 -5.0830
Dipole moment in unit cell = -0.0000 0.0000 -7.3959 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 5 -117981.1888 -117981.1735 -117981.2492 0.0243 -5.0861
Dipole moment in unit cell = -0.0000 0.0000 -7.3736 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 6 -117981.1890 -117981.1764 -117981.2523 0.0197 -5.0880
Dipole moment in unit cell = -0.0000 0.0000 -7.4152 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 7 -117981.1899 -117981.1821 -117981.2582 0.0085 -5.0815
Dipole moment in unit cell = -0.0000 0.0000 -7.4084 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 8 -117981.1897 -117981.1826 -117981.2574 0.0076 -5.0820
Dipole moment in unit cell = -0.0000 0.0000 -7.3780 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 9 -117981.1892 -117981.1857 -117981.2607 0.0032 -5.0834
Dipole moment in unit cell = -0.0000 0.0000 -7.3884 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 10 -117981.1891 -117981.1861 -117981.2620 0.0023 -5.0824
Dipole moment in unit cell = -0.0000 0.0000 -7.3909 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 11 -117981.1890 -117981.1872 -117981.2628 0.0021 -5.0820
Dipole moment in unit cell = -0.0000 0.0000 -7.3927 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 12 -117981.1887 -117981.1875 -117981.2631 0.0009 -5.0823
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: 13 -117981.1887 -117981.1876 -117981.2633 0.0007 -5.0823
Dipole moment in unit cell = -0.0000 0.0000 -7.3977 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 14 -117981.1886 -117981.1878 -117981.2636 0.0010 -5.0825
Dipole moment in unit cell = -0.0000 0.0000 -7.3981 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 15 -117981.1886 -117981.1880 -117981.2637 0.0006 -5.0827
Dipole moment in unit cell = -0.0000 0.0000 -7.3981 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 16 -117981.1885 -117981.1880 -117981.2638 0.0006 -5.0829
Dipole moment in unit cell = -0.0000 0.0000 -7.3988 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 17 -117981.1885 -117981.1881 -117981.2639 0.0004 -5.0831
Dipole moment in unit cell = -0.0000 0.0000 -7.3990 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1881
siesta: Atomic forces (eV/Ang):
1 0.107991 -0.012997 -0.019357
2 -0.011760 -0.001117 0.009381
3 0.003106 -0.027087 0.008593
4 0.038800 -0.009041 0.015579
5 -0.017791 -0.014629 0.005383
6 0.008354 -0.004222 -0.003710
7 -0.001119 0.056174 -0.023466
8 0.004571 -0.036631 0.003405
9 0.080171 0.067957 0.018540
10 0.005890 0.025212 -0.003364
11 0.013421 0.024895 0.045234
12 0.032472 0.055265 -0.032911
13 0.016185 -0.014866 -0.032191
14 0.009226 -0.027556 0.034249
15 0.008250 0.002676 -0.006428
16 0.000408 0.012183 0.010703
17 -0.022153 0.054539 -0.008866
18 0.010838 -0.053448 0.010557
19 -0.022866 -0.004387 -0.002306
20 0.010925 -0.008138 -0.022241
21 0.032296 -0.008029 0.013571
22 -0.036404 -0.022696 -0.010314
23 -0.000436 -0.014105 -0.011074
24 0.007450 0.041143 -0.026412
25 -0.013048 -0.005646 -0.020350
26 0.000284 -0.004494 -0.005576
27 0.017237 -0.020267 -0.023780
28 0.002440 -0.003008 0.000522
29 0.007821 0.006617 -0.041189
30 0.003340 -0.003384 -0.004818
31 -0.006874 0.007803 0.030961
32 -0.004381 0.016603 0.016799
33 0.002965 0.000819 0.036911
34 0.030303 0.000957 -0.079168
35 -0.001979 -0.020133 -0.029080
36 0.026211 0.007991 -0.032302
37 -0.008057 0.009296 0.013317
38 -0.002604 -0.021122 -0.013944
39 0.010710 -0.005078 0.003387
40 0.003045 0.007214 0.013328
41 -0.003835 0.020039 0.015980
42 0.003094 0.000226 0.016013
43 -0.000923 -0.008395 -0.008930
44 -0.015489 -0.006536 0.000882
45 -0.002851 0.001170 0.020884
46 0.009577 0.055689 0.005567
47 0.005975 -0.014256 -0.013011
48 0.005163 -0.006499 -0.031478
49 -0.008256 0.011226 0.538720
50 -0.007584 -0.065006 0.270649
51 0.007964 0.000529 0.080434
52 0.062585 -0.053553 0.366872
53 0.004805 0.017770 0.094744
54 -0.056851 -0.065190 0.378460
55 -0.040896 0.069352 0.572735
56 0.009695 -0.022218 0.201987
57 0.031203 0.063978 0.500253
58 -0.068260 -0.024820 0.106408
59 0.003427 0.021560 0.164995
60 0.028539 0.019396 0.020965
61 -0.009687 0.038777 0.124389
62 -0.002106 -0.044968 -0.055335
63 0.075840 0.014350 0.053664
64 0.010432 -0.010468 -0.027452
65 -0.057795 0.008212 0.062694
66 -0.018075 -0.012549 0.038050
67 -0.017029 -0.041191 -0.102492
68 -0.005050 0.057532 -0.136950
69 -0.022518 -0.091053 -0.092066
70 -0.010472 0.051599 -0.066212
71 0.041543 -0.094857 -0.107859
72 0.020577 0.071233 -0.079053
73 0.000770 -0.000771 -0.053964
74 -0.004402 0.012763 -0.009313
75 -0.006180 0.001852 -0.033793
76 0.001434 0.012734 0.006947
77 0.009886 0.001835 -0.039084
78 0.005563 0.013814 -0.004771
79 0.002769 0.007576 0.023813
80 0.001071 -0.014749 0.016693
81 0.002835 0.015565 -0.003547
82 0.004898 -0.013413 0.014808
83 -0.002887 0.015863 0.005968
84 -0.003843 -0.017817 0.025605
85 -0.004636 0.032889 0.100774
86 -0.001337 0.040079 0.077543
87 -0.002674 0.034326 0.092025
88 -0.004691 0.041755 0.077561
89 0.005272 0.030272 0.107342
90 0.003111 0.038802 0.080259
91 -0.006700 -0.025243 -0.102367
92 -0.001882 -0.010908 -0.108656
93 0.001690 -0.028121 -0.104968
94 0.002311 -0.007512 -0.105846
95 0.004044 -0.028154 -0.112965
96 -0.001024 -0.005721 -0.106236
97 0.000369 0.023770 0.155343
98 0.001260 0.019728 0.160395
99 0.001118 0.023344 0.152783
100 0.000787 0.020559 0.159695
101 -0.000986 0.022355 0.152962
102 -0.000605 0.020199 0.160634
103 0.001926 -0.015133 0.015017
104 0.001850 -0.021234 0.015390
105 -0.002404 -0.014886 0.015847
106 -0.001182 -0.019492 0.014224
107 0.000920 -0.013854 0.016770
108 0.000507 -0.018719 0.017366
109 0.001156 -0.170022 -0.168329
110 0.000611 -0.169309 -0.172403
111 -0.001371 -0.169173 -0.168529
112 -0.000774 -0.168696 -0.171759
113 -0.000849 -0.168185 -0.168403
114 -0.000767 -0.170176 -0.171950
115 -0.001462 0.067473 -0.202385
116 -0.001686 0.071735 -0.203484
117 0.000784 0.067167 -0.201419
118 0.000003 0.069953 -0.204694
119 0.000364 0.065226 -0.204576
120 -0.000170 0.071103 -0.203324
121 -0.000500 0.067617 -0.342121
122 -0.000342 0.066132 -0.338856
123 -0.000032 0.068591 -0.337003
124 0.000219 0.067048 -0.335762
125 0.000373 0.067008 -0.350084
126 0.000325 0.064781 -0.350214
127 -0.000074 -0.029887 -0.205347
128 -0.000005 -0.030589 -0.207582
129 0.000031 -0.030742 -0.210292
130 -0.000043 -0.031065 -0.209768
131 0.000052 -0.028763 -0.197043
132 -0.000018 -0.028987 -0.195970
133 -0.136181 -0.098194 0.004795
----------------------------------------
Tot 0.186581 -0.289257 -1.884169
----------------------------------------
Max 0.572735
Res 0.093648 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.136181 constrained
Stress-tensor-Voigt (kbar): -19.66 -19.13 -9.83 -0.09 -0.45 0.02
(Free)E + p*V (eV/cell) -117927.6369
Target enthalpy (eV/cell) -117981.2639
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 1.816 -0.020 1.733 1.747 1.736 -0.096 -0.084 -0.102
0.007 0.005 0.004 0.006 0.008
2 6.750 1.846 -0.027 1.662 1.906 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.740 1.846 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.752 1.863 -0.033 1.639 1.867 1.667 -0.078 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.642 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.747 1.864 -0.033 1.632 1.864 1.669 -0.076 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.028 1.627 1.913 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.630 1.891 1.651 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.754 1.813 -0.019 1.733 1.742 1.733 -0.094 -0.083 -0.100
0.006 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.027 1.663 1.905 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.751 1.861 -0.032 1.661 1.882 1.632 -0.071 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.773 1.818 -0.024 1.750 1.748 1.740 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.793 1.858 -0.040 1.759 1.738 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.749 1.770 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.795 1.858 -0.040 1.755 1.739 1.755 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.792 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.045 1.776 1.742 1.776 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.792 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.828 1.861 -0.046 1.778 1.744 1.774 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.751 1.751 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.791 1.859 -0.040 1.741 1.754 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.817 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
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.855 -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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.155 0.357 0.221 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.010 0.232 0.238 0.236
17 11.145 0.300 0.293 1.979 1.968 1.969 1.982 1.968 0.007
0.007 0.008 0.006 0.004 0.223 0.231 0.201
18 11.147 0.334 0.237 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.152 0.294 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.152 0.292 0.305 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.208 0.230 0.222
23 11.130 0.318 0.250 1.955 1.973 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.328 0.250 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.236
37 11.200 0.387 0.210 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.180 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.165 0.334 0.235 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.191 0.377 0.215 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.168 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.192 0.376 0.216 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.386 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.187 0.345 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.182 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.167 0.330 0.239 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.232 0.228 0.230
47 11.194 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.185 0.342 0.238 1.975 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 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 0.233
63 11.170 0.327 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 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.170 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 0.233
66 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.232
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
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 0.230 0.231
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.229 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 0.200 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 2.044 0.503 0.035 0.201 0.233 0.210 0.115 0.073 0.112
0.139 0.104 0.071 0.107 0.142
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 18. Mean atomic displacement = 0.0045
* Maximum dynamic memory allocated = 1388 MB
siesta: ==============================
Begin CG move = 49
==============================
outcoor: Atomic coordinates (fractional):
0.46401049 0.42739758 0.38026322 1 1 O
0.48344658 0.91190585 0.37674273 1 2 O
0.98723412 0.17039467 0.37587264 1 3 O
0.98148524 0.67294907 0.37896618 1 4 O
0.64813705 0.17012721 0.37601940 1 5 O
0.65330226 0.67273890 0.37970143 1 6 O
0.81732468 0.42134219 0.37828465 1 7 O
0.81714834 0.92301325 0.37494661 1 8 O
0.16836056 0.42864922 0.37939755 1 9 O
0.15155890 0.91157243 0.37665008 1 10 O
0.31738595 0.15839124 0.37886943 1 11 O
0.31726594 0.64914123 0.38013290 1 12 O
0.65107511 0.33805287 0.36831960 2 13 Zn
0.65269141 0.83650644 0.36641267 2 14 Zn
0.98411766 0.33841127 0.36805636 2 15 Zn
0.98177590 0.83724945 0.36625749 2 16 Zn
0.31740047 0.30873243 0.36153466 2 17 Zn
0.31781825 0.82899365 0.36786973 2 18 Zn
0.48521587 0.07854084 0.36753960 2 19 Zn
0.50670120 0.59765241 0.36126865 2 20 Zn
0.15001472 0.07861104 0.36751294 2 21 Zn
0.13002094 0.60450217 0.35982430 2 22 Zn
0.81763713 0.08973298 0.36576264 2 23 Zn
0.81715518 0.58795301 0.36818604 2 24 Zn
0.64872671 0.33172462 0.32477226 1 25 O
0.65052128 0.82795266 0.32300422 1 26 O
0.98600835 0.33240635 0.32461626 1 27 O
0.98442376 0.82799015 0.32293443 1 28 O
0.31757602 0.32944595 0.32147701 1 29 O
0.31757964 0.82623762 0.32450440 1 30 O
0.48338956 0.08063440 0.32311250 1 31 O
0.48334466 0.58072820 0.32122437 1 32 O
0.15188125 0.08055259 0.32307941 1 33 O
0.14955449 0.58247847 0.32006928 1 34 O
0.81770903 0.08174750 0.32233617 1 35 O
0.81472487 0.57993683 0.32392563 1 36 O
0.81738189 0.41221821 0.31009503 2 37 Zn
0.81756442 0.91310100 0.30959208 2 38 Zn
0.14933447 0.41207346 0.30885471 2 39 Zn
0.15163776 0.91255202 0.30977793 2 40 Zn
0.48603041 0.41188659 0.30888755 2 41 Zn
0.48358832 0.91272049 0.30981663 2 42 Zn
0.65003062 0.16406614 0.30930103 2 43 Zn
0.65327600 0.66345873 0.30770539 2 44 Zn
0.31765364 0.16048298 0.30777886 2 45 Zn
0.31784753 0.66684000 0.30732070 2 46 Zn
0.98527985 0.16448419 0.30936703 2 47 Zn
0.97464080 0.66352339 0.30771604 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
0.31484706 0.50099366 0.39137693 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 -7.3057 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 -117981.1927 -117981.1917 -117981.2675 0.0251 -5.0872
Dipole moment in unit cell = -0.0000 0.0000 -9.4982 D
Electric field for dipole correction = 0.000000 -0.000000 0.002625 Ry/Bohr/e
siesta: 2 -117981.4758 -117981.1420 -117981.2194 0.3377 -4.7406
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: 3 -117981.1936 -117981.1904 -117981.2651 0.0236 -5.0754
Dipole moment in unit cell = -0.0000 0.0000 -7.4063 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 4 -117981.1933 -117981.1906 -117981.2653 0.0235 -5.0772
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: 5 -117981.1922 -117981.1910 -117981.2661 0.0196 -5.0807
Dipole moment in unit cell = -0.0000 0.0000 -7.3713 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 6 -117981.1920 -117981.1912 -117981.2672 0.0183 -5.0818
Dipole moment in unit cell = -0.0000 0.0000 -7.4200 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 7 -117981.1922 -117981.1906 -117981.2670 0.0067 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.3865 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 8 -117981.1919 -117981.1910 -117981.2667 0.0039 -5.0842
Dipole moment in unit cell = -0.0000 0.0000 -7.4044 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 9 -117981.1922 -117981.1909 -117981.2671 0.0029 -5.0825
Dipole moment in unit cell = -0.0000 0.0000 -7.3959 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 10 -117981.1920 -117981.1912 -117981.2669 0.0020 -5.0832
Dipole moment in unit cell = -0.0000 0.0000 -7.3932 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 11 -117981.1919 -117981.1912 -117981.2671 0.0015 -5.0834
Dipole moment in unit cell = -0.0000 0.0000 -7.3897 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 12 -117981.1919 -117981.1913 -117981.2673 0.0005 -5.0829
Dipole moment in unit cell = -0.0000 0.0000 -7.3910 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 13 -117981.1919 -117981.1914 -117981.2674 0.0012 -5.0822
Dipole moment in unit cell = -0.0000 0.0000 -7.3911 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 14 -117981.1919 -117981.1915 -117981.2674 0.0005 -5.0817
Dipole moment in unit cell = -0.0000 0.0000 -7.3881 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1916
siesta: Atomic forces (eV/Ang):
1 -0.009671 0.041705 0.022642
2 -0.018188 -0.019571 0.010318
3 -0.002255 -0.010073 0.007927
4 0.033912 -0.016324 0.009788
5 -0.030350 -0.012956 -0.002155
6 0.011593 0.012683 0.016547
7 0.013161 -0.010714 -0.025611
8 0.010520 -0.001766 0.003996
9 -0.027574 0.007506 -0.015683
10 0.033652 0.014980 -0.003867
11 0.035783 0.032002 0.040404
12 -0.011688 -0.058097 0.026270
13 0.009652 -0.027343 -0.034262
14 -0.000021 0.010975 0.039046
15 -0.019474 -0.019422 0.005469
16 0.003290 0.003427 0.010245
17 0.009349 0.003343 0.050739
18 -0.007841 0.004709 0.007818
19 -0.015968 0.022842 -0.005516
20 0.000720 -0.050949 -0.002287
21 0.015316 -0.047972 -0.007270
22 -0.035591 -0.001079 -0.030750
23 0.004607 -0.029483 0.019411
24 0.027889 0.012903 -0.027150
25 0.003854 -0.012695 -0.021436
26 -0.007320 -0.000093 0.001030
27 0.024541 -0.009936 -0.020456
28 0.013441 -0.000210 0.001516
29 -0.007792 0.007411 -0.057594
30 0.003041 0.037842 0.009653
31 -0.001028 -0.005815 0.016644
32 -0.035007 0.035355 -0.017573
33 0.001095 -0.002945 0.020539
34 0.014945 0.007791 -0.021996
35 -0.006874 -0.015272 -0.021132
36 0.024915 0.006234 -0.027492
37 -0.005428 -0.004116 0.012938
38 -0.010130 -0.002118 0.004526
39 -0.025494 0.006756 -0.009213
40 -0.011115 0.009180 0.004359
41 0.027979 -0.002967 -0.032817
42 0.015213 0.000843 0.006017
43 -0.001290 -0.001489 -0.005124
44 -0.011152 0.000917 -0.015713
45 0.001624 -0.015212 -0.012803
46 -0.007609 0.058011 0.012821
47 0.010768 -0.020516 -0.009545
48 0.004802 -0.005287 -0.023216
49 -0.006530 0.011157 0.548679
50 -0.007016 -0.066354 0.260761
51 0.007659 -0.003354 0.075469
52 0.062240 -0.052604 0.381441
53 0.003272 0.018149 0.115904
54 -0.056914 -0.063645 0.393617
55 -0.041374 0.064667 0.572590
56 0.010668 -0.020521 0.207797
57 0.033103 0.060350 0.500276
58 -0.068404 -0.021286 0.089327
59 0.002016 0.017697 0.186426
60 0.031156 0.023063 0.010209
61 -0.010238 0.039904 0.124299
62 -0.004855 -0.049148 -0.053882
63 0.073591 0.014900 0.053887
64 0.012018 -0.015593 -0.025248
65 -0.055041 0.008466 0.062068
66 -0.016250 -0.015639 0.041878
67 -0.013445 -0.039474 -0.099913
68 -0.004486 0.059240 -0.138170
69 -0.024233 -0.087278 -0.088306
70 -0.008459 0.052210 -0.067669
71 0.039646 -0.089598 -0.100739
72 0.018046 0.069045 -0.078024
73 0.000931 -0.001185 -0.053364
74 -0.003934 0.013568 -0.010576
75 -0.006112 0.001525 -0.034386
76 0.001202 0.013669 0.005202
77 0.009585 0.001599 -0.039512
78 0.005514 0.014425 -0.004831
79 0.002333 0.007101 0.021656
80 0.000957 -0.014423 0.016262
81 0.003033 0.014900 -0.004694
82 0.004771 -0.013254 0.014996
83 -0.002680 0.015073 0.004129
84 -0.003643 -0.017344 0.025338
85 -0.004306 0.033359 0.100774
86 -0.001643 0.039640 0.077613
87 -0.002592 0.034936 0.092668
88 -0.004174 0.041456 0.077865
89 0.004864 0.030940 0.107516
90 0.002898 0.038229 0.080939
91 -0.006384 -0.025679 -0.101694
92 -0.001619 -0.010808 -0.108496
93 0.001470 -0.028208 -0.104064
94 0.002122 -0.007767 -0.105964
95 0.003948 -0.028164 -0.111753
96 -0.001092 -0.005672 -0.105968
97 0.000347 0.023598 0.155034
98 0.001170 0.019813 0.160141
99 0.001063 0.023235 0.152669
100 0.000829 0.020695 0.159602
101 -0.000896 0.022191 0.152778
102 -0.000539 0.020347 0.160353
103 0.001979 -0.015104 0.014739
104 0.001915 -0.021208 0.015421
105 -0.002372 -0.014869 0.015461
106 -0.001178 -0.019492 0.014094
107 0.000878 -0.013763 0.016555
108 0.000419 -0.018704 0.017251
109 0.001115 -0.169993 -0.168270
110 0.000610 -0.169432 -0.172256
111 -0.001306 -0.169141 -0.168465
112 -0.000705 -0.168775 -0.171725
113 -0.000876 -0.168112 -0.168432
114 -0.000839 -0.170263 -0.171846
115 -0.001469 0.067547 -0.202324
116 -0.001651 0.071699 -0.203529
117 0.000734 0.067259 -0.201315
118 -0.000054 0.069876 -0.204686
119 0.000424 0.065272 -0.204441
120 -0.000144 0.071047 -0.203297
121 -0.000490 0.067641 -0.341932
122 -0.000346 0.066203 -0.338652
123 -0.000020 0.068609 -0.336804
124 0.000245 0.067140 -0.335527
125 0.000358 0.067051 -0.349871
126 0.000302 0.064852 -0.350007
127 -0.000071 -0.029928 -0.205618
128 -0.000006 -0.030628 -0.207855
129 0.000030 -0.030779 -0.210561
130 -0.000040 -0.031101 -0.210039
131 0.000051 -0.028800 -0.197313
132 -0.000020 -0.029024 -0.196244
133 0.060213 0.035634 -0.022550
----------------------------------------
Tot 0.088080 -0.324144 -1.787131
----------------------------------------
Max 0.572590
Res 0.093433 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.060213 constrained
Stress-tensor-Voigt (kbar): -19.61 -19.13 -9.84 -0.13 -0.48 -0.00
(Free)E + p*V (eV/cell) -117927.6843
Target enthalpy (eV/cell) -117981.2675
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 1.816 -0.020 1.732 1.747 1.733 -0.095 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.662 1.907 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.740 1.846 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.638 1.866 1.667 -0.078 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.740 1.846 -0.026 1.642 1.896 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.632 1.865 1.670 -0.076 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.027 1.626 1.912 1.658 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.631 1.891 1.650 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.757 1.814 -0.019 1.734 1.742 1.737 -0.094 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.027 1.663 1.906 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.751 1.861 -0.032 1.661 1.882 1.632 -0.072 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.818 -0.024 1.746 1.749 1.740 -0.107 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.858 -0.040 1.759 1.739 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.040 1.750 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.834 1.859 -0.047 1.785 1.750 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.755 1.740 1.756 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.792 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.046 1.776 1.743 1.777 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.827 1.861 -0.046 1.777 1.744 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.751 1.751 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.754 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106
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 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.156 0.359 0.221 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.010 0.232 0.238 0.236
17 11.144 0.298 0.294 1.979 1.968 1.969 1.982 1.968 0.007
0.007 0.008 0.006 0.004 0.223 0.231 0.201
18 11.147 0.334 0.236 1.957 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.151 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.153 0.293 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.207 0.230 0.222
23 11.131 0.318 0.249 1.955 1.973 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.161 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.388 0.209 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.179 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.165 0.333 0.236 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.167 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.193 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.386 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.187 0.345 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.182 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.166 0.329 0.239 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.194 0.383 0.212 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
48 11.184 0.341 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 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 0.233
63 11.170 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 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.170 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 0.233
66 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
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 0.230 0.231
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.229 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 0.200 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 2.045 0.505 0.035 0.202 0.233 0.210 0.115 0.073 0.112
0.138 0.103 0.071 0.107 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1390 MB
siesta: ==============================
Begin CG move = 50
==============================
outcoor: Atomic coordinates (fractional):
0.46496448 0.42703018 0.38010728 1 1 O
0.48348074 0.91207189 0.37676630 1 2 O
0.98702786 0.17040321 0.37587508 1 3 O
0.98227428 0.67292163 0.37903400 1 4 O
0.64851806 0.17011074 0.37603183 1 5 O
0.65355602 0.67248350 0.37971547 1 6 O
0.81743824 0.42219642 0.37820782 1 7 O
0.81707804 0.92257484 0.37496134 1 8 O
0.16899583 0.42887044 0.37939331 1 9 O
0.15155601 0.91176231 0.37662482 1 10 O
0.31730640 0.15911822 0.37898722 1 11 O
0.31830626 0.64914325 0.37988687 1 12 O
0.65138645 0.33811008 0.36822575 2 13 Zn
0.65259491 0.83616679 0.36652090 2 14 Zn
0.98417845 0.33854886 0.36800166 2 15 Zn
0.98192170 0.83726738 0.36629834 2 16 Zn
0.31724321 0.30907033 0.36139499 2 17 Zn
0.31795118 0.82872549 0.36791033 2 18 Zn
0.48506812 0.07859458 0.36762497 2 19 Zn
0.50687664 0.59794909 0.36125848 2 20 Zn
0.15023037 0.07897591 0.36767274 2 21 Zn
0.13012630 0.60423605 0.35970202 2 22 Zn
0.81763363 0.08947282 0.36564514 2 23 Zn
0.81737010 0.58849496 0.36811103 2 24 Zn
0.64851101 0.33162873 0.32471465 1 25 O
0.65055754 0.82785957 0.32302404 1 26 O
0.98614477 0.33213907 0.32458005 1 27 O
0.98439554 0.82787773 0.32294874 1 28 O
0.31775669 0.32938397 0.32144808 1 29 O
0.31763307 0.82615512 0.32452801 1 30 O
0.48327461 0.08081184 0.32326519 1 31 O
0.48367001 0.58075993 0.32129131 1 32 O
0.15196691 0.08058574 0.32325644 1 33 O
0.15002353 0.58248475 0.31985542 1 34 O
0.81775931 0.08144746 0.32224773 1 35 O
0.81506717 0.58004857 0.32389666 1 36 O
0.81738457 0.41227021 0.31017741 2 37 Zn
0.81760126 0.91275628 0.30953728 2 38 Zn
0.14971407 0.41194426 0.30884835 2 39 Zn
0.15170996 0.91259647 0.30984090 2 40 Zn
0.48576313 0.41216538 0.30900745 2 41 Zn
0.48358889 0.91280485 0.30988402 2 42 Zn
0.64997142 0.16384867 0.30928149 2 43 Zn
0.65336021 0.66337032 0.30773967 2 44 Zn
0.31758860 0.16047651 0.30786840 2 45 Zn
0.31824649 0.66772417 0.30728412 2 46 Zn
0.98540201 0.16419124 0.30934628 2 47 Zn
0.97483251 0.66353505 0.30764438 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
0.31474842 0.50035113 0.39134031 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 -7.2234 D
Electric field for dipole correction = 0.000000 -0.000000 0.001997 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1865 -117981.1847 -117981.2607 0.0225 -5.0892
Dipole moment in unit cell = -0.0000 0.0000 -11.5305 D
Electric field for dipole correction = 0.000000 -0.000000 0.003187 Ry/Bohr/e
siesta: 2 -117982.0254 -117981.0430 -117981.1219 0.5027 -4.3422
Dipole moment in unit cell = -0.0000 0.0000 -7.4584 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 3 -117981.1879 -117981.1818 -117981.2566 0.0212 -5.0657
Dipole moment in unit cell = -0.0000 0.0000 -7.4100 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 4 -117981.1867 -117981.1825 -117981.2562 0.0213 -5.0711
Dipole moment in unit cell = -0.0000 0.0000 -7.3927 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 5 -117981.1856 -117981.1827 -117981.2573 0.0199 -5.0734
Dipole moment in unit cell = -0.0000 0.0000 -7.3516 D
Electric field for dipole correction = 0.000000 -0.000000 0.002032 Ry/Bohr/e
siesta: 6 -117981.1845 -117981.1833 -117981.2584 0.0183 -5.0783
Dipole moment in unit cell = -0.0000 0.0000 -7.4208 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 7 -117981.1845 -117981.1819 -117981.2583 0.0116 -5.0754
Dipole moment in unit cell = -0.0000 0.0000 -7.3911 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 8 -117981.1841 -117981.1823 -117981.2580 0.0085 -5.0797
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: 9 -117981.1843 -117981.1820 -117981.2582 0.0043 -5.0808
Dipole moment in unit cell = -0.0000 0.0000 -7.4027 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 10 -117981.1845 -117981.1820 -117981.2580 0.0035 -5.0800
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: 11 -117981.1839 -117981.1825 -117981.2581 0.0024 -5.0830
Dipole moment in unit cell = -0.0000 0.0000 -7.3743 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 12 -117981.1839 -117981.1826 -117981.2588 0.0020 -5.0826
Dipole moment in unit cell = -0.0000 0.0000 -7.3752 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 13 -117981.1838 -117981.1826 -117981.2589 0.0014 -5.0811
Dipole moment in unit cell = -0.0000 0.0000 -7.3731 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 14 -117981.1838 -117981.1828 -117981.2589 0.0013 -5.0807
Dipole moment in unit cell = -0.0000 0.0000 -7.3739 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 15 -117981.1837 -117981.1829 -117981.2590 0.0007 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.3714 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 16 -117981.1837 -117981.1830 -117981.2591 0.0007 -5.0801
Dipole moment in unit cell = -0.0000 0.0000 -7.3706 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: 17 -117981.1837 -117981.1830 -117981.2592 0.0008 -5.0800
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: 18 -117981.1838 -117981.1833 -117981.2594 0.0003 -5.0803
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: E_KS(eV) = -117981.1834
siesta: Atomic forces (eV/Ang):
1 -0.198351 0.115084 0.088306
2 -0.029425 -0.051046 0.014550
3 -0.010468 0.016328 0.005848
4 0.019041 -0.028634 -0.004541
5 -0.051558 -0.010220 -0.016164
6 0.015759 0.043060 0.048516
7 0.034702 -0.118098 -0.030834
8 0.020025 0.057267 0.003497
9 -0.236787 -0.100306 -0.076261
10 0.078904 -0.000103 -0.001311
11 0.070801 0.040485 0.035975
12 -0.103520 -0.226337 0.122988
13 0.006616 -0.035642 -0.020535
14 -0.007338 0.061752 0.043160
15 -0.065032 -0.060268 0.029297
16 0.003314 -0.014503 0.007854
17 0.069277 -0.080318 0.156836
18 -0.038921 0.076312 0.006320
19 -0.000343 0.072280 -0.013934
20 -0.014101 -0.119643 0.022947
21 -0.009769 -0.110758 -0.056460
22 -0.027300 0.023534 -0.059084
23 0.013569 -0.035074 0.071705
24 0.068212 -0.035801 -0.019057
25 0.030407 -0.021443 -0.019208
26 -0.019347 0.006363 0.012132
27 0.036972 0.007711 -0.014308
28 0.030909 0.003428 0.003647
29 -0.035240 0.009624 -0.085946
30 0.003574 0.108788 0.035081
31 0.008650 -0.024993 -0.008938
32 -0.084470 0.065193 -0.077236
33 -0.001491 -0.006902 -0.009400
34 -0.005437 0.017167 0.075467
35 -0.015081 -0.008126 -0.005909
36 0.021523 0.003907 -0.019010
37 -0.004852 -0.023558 -0.001669
38 -0.021871 0.029690 0.033431
39 -0.078847 0.032857 -0.034938
40 -0.034016 0.022714 -0.004930
41 0.081101 -0.022264 -0.113429
42 0.033981 0.009238 -0.002748
43 -0.007569 0.015073 0.002504
44 -0.010831 0.016334 -0.044909
45 0.006717 -0.041030 -0.045207
46 -0.022528 0.049429 0.020704
47 0.014600 -0.021859 -0.000770
48 0.002938 -0.005894 -0.000201
49 -0.004378 0.011522 0.564743
50 -0.005982 -0.069282 0.244014
51 0.007570 -0.009942 0.066318
52 0.061357 -0.051097 0.405818
53 0.000553 0.019751 0.151150
54 -0.056851 -0.061127 0.418853
55 -0.042619 0.056848 0.571748
56 0.012204 -0.018364 0.218070
57 0.036543 0.054160 0.499791
58 -0.069039 -0.015110 0.060018
59 -0.000224 0.011314 0.221738
60 0.036591 0.029426 -0.008071
61 -0.011172 0.041793 0.124745
62 -0.009101 -0.055743 -0.051640
63 0.069949 0.015780 0.053448
64 0.014313 -0.023688 -0.022283
65 -0.050555 0.008908 0.060247
66 -0.013357 -0.020560 0.049250
67 -0.007852 -0.036747 -0.096294
68 -0.003708 0.061857 -0.140776
69 -0.026883 -0.081273 -0.081901
70 -0.005251 0.053214 -0.069973
71 0.036797 -0.081618 -0.089580
72 0.014109 0.065623 -0.076603
73 0.001169 -0.001570 -0.052471
74 -0.003159 0.014599 -0.012374
75 -0.005727 0.001339 -0.035503
76 0.000816 0.014833 0.002386
77 0.008977 0.001289 -0.040469
78 0.005345 0.015260 -0.004716
79 0.001790 0.006561 0.018287
80 0.000626 -0.014221 0.015355
81 0.003178 0.013955 -0.006402
82 0.004565 -0.013094 0.015289
83 -0.002211 0.013839 0.001440
84 -0.003184 -0.016646 0.024834
85 -0.003768 0.034120 0.100688
86 -0.002117 0.038991 0.077447
87 -0.002491 0.035925 0.093747
88 -0.003316 0.041041 0.078191
89 0.004231 0.032025 0.107627
90 0.002530 0.037376 0.081942
91 -0.005836 -0.026494 -0.100725
92 -0.001173 -0.010578 -0.108144
93 0.001073 -0.028413 -0.102707
94 0.001842 -0.008077 -0.106199
95 0.003801 -0.028286 -0.109887
96 -0.001253 -0.005553 -0.105435
97 0.000303 0.023373 0.154602
98 0.000987 0.019895 0.159767
99 0.000943 0.023039 0.152534
100 0.000909 0.020798 0.159497
101 -0.000746 0.021908 0.152522
102 -0.000417 0.020487 0.159981
103 0.002049 -0.014995 0.014319
104 0.001975 -0.021176 0.015512
105 -0.002358 -0.014774 0.014837
106 -0.001128 -0.019497 0.013922
107 0.000762 -0.013587 0.016207
108 0.000326 -0.018728 0.017149
109 0.001044 -0.169932 -0.168199
110 0.000614 -0.169646 -0.172061
111 -0.001190 -0.169074 -0.168393
112 -0.000598 -0.168921 -0.171720
113 -0.000923 -0.167981 -0.168509
114 -0.000946 -0.170432 -0.171739
115 -0.001480 0.067680 -0.202305
116 -0.001596 0.071642 -0.203600
117 0.000651 0.067425 -0.201224
118 -0.000154 0.069753 -0.204665
119 0.000522 0.065362 -0.204282
120 -0.000103 0.070960 -0.203240
121 -0.000477 0.067563 -0.342189
122 -0.000334 0.066232 -0.338920
123 -0.000015 0.068528 -0.337031
124 0.000269 0.067181 -0.335778
125 0.000329 0.066988 -0.350093
126 0.000267 0.064867 -0.350267
127 -0.000068 -0.029898 -0.205326
128 -0.000011 -0.030584 -0.207567
129 0.000030 -0.030742 -0.210267
130 -0.000034 -0.031049 -0.209745
131 0.000046 -0.028761 -0.197018
132 -0.000024 -0.028977 -0.195957
133 0.386028 0.249845 -0.058290
----------------------------------------
Tot -0.088731 -0.350556 -1.588674
----------------------------------------
Max 0.571748
Res 0.102138 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.386028 constrained
Stress-tensor-Voigt (kbar): -19.60 -19.11 -9.87 -0.19 -0.53 -0.03
(Free)E + p*V (eV/cell) -117927.6772
Target enthalpy (eV/cell) -117981.2595
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 1.815 -0.019 1.732 1.747 1.727 -0.095 -0.084 -0.099
0.007 0.004 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.661 1.909 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.638 1.864 1.667 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.642 1.894 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.750 1.864 -0.033 1.633 1.865 1.670 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.752 1.847 -0.027 1.625 1.911 1.659 -0.075 -0.141 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.631 1.891 1.650 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.762 1.815 -0.020 1.737 1.740 1.742 -0.095 -0.083 -0.103
0.007 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.026 1.662 1.907 1.621 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.751 1.861 -0.032 1.661 1.881 1.632 -0.072 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.769 1.818 -0.023 1.741 1.750 1.741 -0.105 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.796 1.858 -0.040 1.749 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.760 1.743 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.837 1.859 -0.047 1.786 1.751 1.772 -0.111 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.755 1.742 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.750 1.753 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.827 1.859 -0.046 1.775 1.744 1.778 -0.107 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.749 1.753 1.739 -0.099 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.776 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.755 1.751 1.751 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.742 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.819 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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.817 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
53 6.828 1.854 -0.042 1.770 1.760 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.817 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.766 1.761 1.764 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.362 0.221 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.158 0.361 0.220 1.970 1.979 1.970 1.980 1.962 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.214
16 11.136 0.305 0.262 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.236
17 11.144 0.295 0.297 1.979 1.967 1.968 1.982 1.968 0.006
0.007 0.008 0.006 0.004 0.223 0.231 0.201
18 11.147 0.335 0.236 1.957 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.244
19 11.142 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.233 0.229
20 11.149 0.288 0.304 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.142 0.327 0.248 1.948 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.155 0.296 0.303 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.207 0.231 0.223
23 11.132 0.319 0.249 1.955 1.973 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.232
24 11.160 0.326 0.252 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.389 0.209 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.235
38 11.179 0.359 0.224 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.164 0.332 0.236 1.976 1.980 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.193 0.380 0.213 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.165 0.332 0.237 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.228 0.228 0.232
42 11.194 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.187 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.234
45 11.183 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.165 0.327 0.240 1.976 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.194 0.383 0.211 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
48 11.184 0.339 0.239 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233
62 11.173 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 0.233
63 11.170 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 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.170 0.329 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 0.233
66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
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 0.230 0.231
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.228 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.228 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 0.229 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 2.047 0.509 0.035 0.203 0.233 0.209 0.116 0.072 0.111
0.137 0.101 0.071 0.107 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1392 MB
siesta: ==============================
Begin CG move = 51
==============================
outcoor: Atomic coordinates (fractional):
0.46404070 0.42738595 0.38025828 1 1 O
0.48344766 0.91191111 0.37674348 1 2 O
0.98722759 0.17039494 0.37587272 1 3 O
0.98151022 0.67294820 0.37896833 1 4 O
0.64814911 0.17012669 0.37601980 1 5 O
0.65331029 0.67273082 0.37970187 1 6 O
0.81732828 0.42136924 0.37828222 1 7 O
0.81714611 0.92299937 0.37494708 1 8 O
0.16838068 0.42865623 0.37939742 1 9 O
0.15155881 0.91157844 0.37664928 1 10 O
0.31738344 0.15841426 0.37887316 1 11 O
0.31729888 0.64914130 0.38012511 1 12 O
0.65108497 0.33805468 0.36831663 2 13 Zn
0.65268836 0.83649568 0.36641610 2 14 Zn
0.98411959 0.33841563 0.36805463 2 15 Zn
0.98178052 0.83725002 0.36625878 2 16 Zn
0.31739550 0.30874313 0.36153024 2 17 Zn
0.31782246 0.82898515 0.36787102 2 18 Zn
0.48521119 0.07854254 0.36754230 2 19 Zn
0.50670676 0.59766181 0.36126833 2 20 Zn
0.15002155 0.07862259 0.36751800 2 21 Zn
0.13002428 0.60449374 0.35982043 2 22 Zn
0.81763702 0.08972474 0.36575892 2 23 Zn
0.81716199 0.58797017 0.36818366 2 24 Zn
0.64871988 0.33172158 0.32477043 1 25 O
0.65052242 0.82794971 0.32300485 1 26 O
0.98601267 0.33239789 0.32461511 1 27 O
0.98442287 0.82798659 0.32293488 1 28 O
0.31758174 0.32944398 0.32147610 1 29 O
0.31758133 0.82623500 0.32450515 1 30 O
0.48338592 0.08064002 0.32311734 1 31 O
0.48335496 0.58072920 0.32122649 1 32 O
0.15188397 0.08055364 0.32308502 1 33 O
0.14956935 0.58247867 0.32006251 1 34 O
0.81771062 0.08173800 0.32233337 1 35 O
0.81473571 0.57994037 0.32392471 1 36 O
0.81738197 0.41221985 0.31009764 2 37 Zn
0.81756559 0.91309008 0.30959034 2 38 Zn
0.14934649 0.41206937 0.30885450 2 39 Zn
0.15164004 0.91255343 0.30977992 2 40 Zn
0.48602195 0.41189541 0.30889135 2 41 Zn
0.48358834 0.91272316 0.30981876 2 42 Zn
0.65002874 0.16405926 0.30930042 2 43 Zn
0.65327866 0.66345593 0.30770648 2 44 Zn
0.31765158 0.16048278 0.30778170 2 45 Zn
0.31786016 0.66686800 0.30731954 2 46 Zn
0.98528372 0.16447492 0.30936638 2 47 Zn
0.97464687 0.66352376 0.30771377 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
0.31484393 0.50097331 0.39137577 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 -7.5008 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1949 -117981.1892 -117981.2654 0.0311 -5.0736
Dipole moment in unit cell = -0.0000 0.0000 -5.0571 D
Electric field for dipole correction = 0.000000 -0.000000 0.001398 Ry/Bohr/e
siesta: 2 -117982.5498 -117981.1821 -117981.2566 0.1327 -5.0318
Dipole moment in unit cell = -0.0000 0.0000 -7.4464 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 3 -117981.1932 -117981.1897 -117981.2245 0.0299 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -7.3975 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 4 -117981.1924 -117981.1902 -117981.2656 0.0285 -5.0839
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: 5 -117981.1930 -117981.1897 -117981.2661 0.0242 -5.0784
Dipole moment in unit cell = -0.0000 0.0000 -7.3933 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 6 -117981.1934 -117981.1895 -117981.2644 0.0146 -5.0810
Dipole moment in unit cell = -0.0000 0.0000 -7.3773 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 7 -117981.1936 -117981.1893 -117981.2645 0.0097 -5.0805
Dipole moment in unit cell = -0.0000 0.0000 -7.3652 D
Electric field for dipole correction = 0.000000 -0.000000 0.002036 Ry/Bohr/e
siesta: 8 -117981.1930 -117981.1893 -117981.2649 0.0043 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.3822 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 9 -117981.1923 -117981.1896 -117981.2657 0.0037 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3852 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 10 -117981.1922 -117981.1896 -117981.2655 0.0043 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.3807 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 11 -117981.1922 -117981.1899 -117981.2657 0.0018 -5.0802
Dipole moment in unit cell = -0.0000 0.0000 -7.3777 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 12 -117981.1922 -117981.1901 -117981.2660 0.0024 -5.0812
Dipole moment in unit cell = -0.0000 0.0000 -7.3840 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 13 -117981.1921 -117981.1903 -117981.2662 0.0012 -5.0814
Dipole moment in unit cell = -0.0000 0.0000 -7.3838 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 14 -117981.1920 -117981.1906 -117981.2665 0.0007 -5.0822
Dipole moment in unit cell = -0.0000 0.0000 -7.3847 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 15 -117981.1920 -117981.1907 -117981.2666 0.0007 -5.0822
Dipole moment in unit cell = -0.0000 0.0000 -7.3894 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 16 -117981.1919 -117981.1910 -117981.2669 0.0003 -5.0820
Dipole moment in unit cell = -0.0000 0.0000 -7.3894 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1910
siesta: Atomic forces (eV/Ang):
1 -0.018300 0.044553 0.023903
2 -0.019338 -0.022046 0.011759
3 -0.002210 -0.010004 0.007809
4 0.030958 -0.015601 0.007289
5 -0.032305 -0.012396 -0.003774
6 0.011138 0.014336 0.016577
7 0.012777 -0.016236 -0.026948
8 0.011149 0.000128 0.003613
9 -0.033642 0.003104 -0.019451
10 0.035772 0.014444 -0.001592
11 0.037699 0.031611 0.039332
12 -0.016769 -0.065089 0.031714
13 0.009652 -0.026974 -0.033366
14 0.002957 0.015341 0.039587
15 -0.021463 -0.019938 0.007587
16 0.003517 0.002172 0.010010
17 0.011260 0.001050 0.055408
18 -0.008591 0.006670 0.005911
19 -0.014284 0.025129 -0.005878
20 0.000573 -0.053225 -0.002030
21 0.013971 -0.049172 -0.010184
22 -0.034408 0.000029 -0.030606
23 0.005219 -0.030323 0.021799
24 0.030274 0.011478 -0.025321
25 0.004986 -0.012365 -0.020165
26 -0.007598 -0.000611 0.002212
27 0.025163 -0.008630 -0.020352
28 0.013975 -0.000466 0.001488
29 -0.008875 0.008775 -0.058448
30 0.003473 0.040954 0.010827
31 -0.000072 -0.006323 0.014645
32 -0.037140 0.036912 -0.020004
33 0.000770 -0.002944 0.018249
34 0.014307 0.008360 -0.017549
35 -0.007369 -0.015333 -0.020056
36 0.023832 0.006449 -0.026592
37 -0.005007 -0.005020 0.011554
38 -0.010123 -0.000557 0.005575
39 -0.027579 0.006985 -0.011015
40 -0.011614 0.009422 0.004743
41 0.030201 -0.004959 -0.041379
42 0.015350 0.001160 0.006047
43 -0.000181 -0.000425 -0.004950
44 -0.010168 0.001621 -0.017052
45 0.001990 -0.016059 -0.013452
46 -0.008162 0.056086 0.012947
47 0.010938 -0.020833 -0.008651
48 0.004248 -0.005259 -0.023101
49 -0.006661 0.011282 0.549428
50 -0.006792 -0.066868 0.259642
51 0.008011 -0.003493 0.074541
52 0.061679 -0.052839 0.382808
53 0.002867 0.018664 0.118319
54 -0.056551 -0.063486 0.394864
55 -0.041558 0.064484 0.572028
56 0.010761 -0.020857 0.208490
57 0.033177 0.060063 0.499814
58 -0.068238 -0.020910 0.087394
59 0.002090 0.017908 0.188262
60 0.031664 0.023464 0.009148
61 -0.010269 0.039929 0.124979
62 -0.005046 -0.049245 -0.053476
63 0.073359 0.014787 0.053829
64 0.012130 -0.015716 -0.025187
65 -0.054787 0.008403 0.061908
66 -0.016228 -0.015763 0.043113
67 -0.013328 -0.039607 -0.099641
68 -0.004401 0.059400 -0.138076
69 -0.024277 -0.087281 -0.087565
70 -0.008388 0.052399 -0.067422
71 0.039570 -0.089567 -0.100000
72 0.017880 0.069030 -0.077691
73 0.000943 -0.000998 -0.053743
74 -0.003806 0.013412 -0.010903
75 -0.005921 0.001738 -0.034953
76 0.001118 0.013466 0.004713
77 0.009427 0.001637 -0.040183
78 0.005453 0.014369 -0.004961
79 0.002398 0.007238 0.021243
80 0.000810 -0.014587 0.015624
81 0.002893 0.015004 -0.005013
82 0.004814 -0.013298 0.014574
83 -0.002596 0.015016 0.003798
84 -0.003510 -0.017267 0.024784
85 -0.004283 0.033324 0.101173
86 -0.001662 0.039661 0.077884
87 -0.002602 0.034919 0.093172
88 -0.004128 0.041515 0.078239
89 0.004849 0.030917 0.107885
90 0.002883 0.038264 0.081402
91 -0.006338 -0.025735 -0.101301
92 -0.001580 -0.010802 -0.107939
93 0.001429 -0.028211 -0.103615
94 0.002110 -0.007778 -0.105499
95 0.003945 -0.028198 -0.111264
96 -0.001116 -0.005706 -0.105390
97 0.000350 0.023511 0.154681
98 0.001159 0.019740 0.159798
99 0.001055 0.023137 0.152330
100 0.000819 0.020629 0.159259
101 -0.000885 0.022078 0.152443
102 -0.000523 0.020274 0.160005
103 0.001984 -0.015066 0.014458
104 0.001912 -0.021173 0.015143
105 -0.002390 -0.014820 0.015171
106 -0.001173 -0.019444 0.013832
107 0.000867 -0.013738 0.016253
108 0.000430 -0.018689 0.017014
109 0.001099 -0.170025 -0.168162
110 0.000612 -0.169484 -0.172145
111 -0.001291 -0.169172 -0.168363
112 -0.000699 -0.168831 -0.171617
113 -0.000877 -0.168139 -0.168318
114 -0.000844 -0.170316 -0.171733
115 -0.001463 0.067603 -0.202310
116 -0.001642 0.071775 -0.203505
117 0.000726 0.067316 -0.201297
118 -0.000068 0.069947 -0.204656
119 0.000427 0.065321 -0.204414
120 -0.000141 0.071124 -0.203270
121 -0.000489 0.067643 -0.342141
122 -0.000343 0.066200 -0.338854
123 -0.000013 0.068602 -0.336984
124 0.000252 0.067136 -0.335739
125 0.000341 0.067059 -0.350068
126 0.000305 0.064850 -0.350210
127 -0.000069 -0.029898 -0.205400
128 -0.000008 -0.030599 -0.207631
129 0.000031 -0.030748 -0.210344
130 -0.000039 -0.031069 -0.209815
131 0.000049 -0.028767 -0.197094
132 -0.000021 -0.028995 -0.196021
133 0.074411 0.043819 -0.023030
----------------------------------------
Tot 0.086990 -0.323146 -1.784831
----------------------------------------
Max 0.572028
Res 0.093551 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.074411 constrained
Stress-tensor-Voigt (kbar): -19.61 -19.13 -9.84 -0.14 -0.49 -0.00
(Free)E + p*V (eV/cell) -117927.6882
Target enthalpy (eV/cell) -117981.2669
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 1.816 -0.020 1.732 1.747 1.732 -0.095 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.662 1.907 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.740 1.846 -0.026 1.643 1.896 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.638 1.866 1.667 -0.078 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.740 1.846 -0.026 1.642 1.896 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.632 1.865 1.670 -0.076 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.752 1.847 -0.027 1.626 1.912 1.658 -0.075 -0.141 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.631 1.891 1.650 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.757 1.814 -0.019 1.734 1.742 1.737 -0.094 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.027 1.663 1.906 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.751 1.861 -0.032 1.661 1.882 1.632 -0.072 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.771 1.818 -0.024 1.746 1.749 1.740 -0.107 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.858 -0.040 1.759 1.739 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.040 1.750 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.007 0.006 0.008 0.007
27 6.797 1.858 -0.040 1.760 1.743 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.834 1.859 -0.047 1.785 1.750 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.755 1.740 1.756 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.792 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.046 1.776 1.743 1.777 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.749 1.754 1.739 -0.099 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.827 1.861 -0.046 1.777 1.744 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.751 1.751 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.754 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106
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 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.307 0.260 1.955 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.156 0.359 0.221 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.304 0.262 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.010 0.232 0.238 0.236
17 11.144 0.298 0.294 1.979 1.968 1.969 1.982 1.968 0.007
0.007 0.008 0.006 0.004 0.223 0.231 0.201
18 11.147 0.335 0.236 1.957 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.151 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.153 0.293 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.008 0.006 0.207 0.230 0.222
23 11.131 0.318 0.249 1.955 1.973 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.161 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.388 0.209 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.179 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.165 0.333 0.236 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.167 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.232
42 11.193 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.196 0.386 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.187 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.182 0.348 0.233 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.166 0.329 0.239 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.194 0.383 0.212 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
48 11.184 0.341 0.239 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 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 11.173 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 0.233
63 11.170 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 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.170 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 0.233
66 11.160 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
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 0.230 0.231
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.172 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.228 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 0.229 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 0.200 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 2.045 0.505 0.035 0.202 0.233 0.210 0.115 0.073 0.112
0.138 0.103 0.071 0.107 0.142
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 19. Mean atomic displacement = 0.0047
* Maximum dynamic memory allocated = 1394 MB
siesta: ==============================
Begin CG move = 52
==============================
outcoor: Atomic coordinates (fractional):
0.46438535 0.42748471 0.38021541 1 1 O
0.48332286 0.91185432 0.37677274 1 2 O
0.98710780 0.17033563 0.37588552 1 3 O
0.98213364 0.67283524 0.37901318 1 4 O
0.64810328 0.17003962 0.37602044 1 5 O
0.65351946 0.67269372 0.37973349 1 6 O
0.81747908 0.42169492 0.37820370 1 7 O
0.81719266 0.92278006 0.37495983 1 8 O
0.16845269 0.42878703 0.37936646 1 9 O
0.15181995 0.91176560 0.37663423 1 10 O
0.31762023 0.15898022 0.37899059 1 11 O
0.31769811 0.64872852 0.38004858 1 12 O
0.65131214 0.33791192 0.36822005 2 13 Zn
0.65266161 0.83642267 0.36652911 2 14 Zn
0.98399256 0.33835796 0.36803841 2 15 Zn
0.98187954 0.83727283 0.36629413 2 16 Zn
0.31739919 0.30891946 0.36154223 2 17 Zn
0.31782614 0.82889292 0.36790016 2 18 Zn
0.48503215 0.07872927 0.36757645 2 19 Zn
0.50679905 0.59747241 0.36126021 2 20 Zn
0.15023238 0.07849319 0.36758314 2 21 Zn
0.12982460 0.60436031 0.35971367 2 22 Zn
0.81767357 0.08940135 0.36573223 2 23 Zn
0.81749212 0.58831525 0.36810847 2 24 Zn
0.64864818 0.33159483 0.32471162 1 25 O
0.65048486 0.82789908 0.32301808 1 26 O
0.98626588 0.33220883 0.32456677 1 27 O
0.98451129 0.82792718 0.32294427 1 28 O
0.31760730 0.32946865 0.32137494 1 29 O
0.31763365 0.82645394 0.32453305 1 30 O
0.48332768 0.08068891 0.32321571 1 31 O
0.48324568 0.58097979 0.32123045 1 32 O
0.15193262 0.08055157 0.32320095 1 33 O
0.14990986 0.58253497 0.31992912 1 34 O
0.81768177 0.08148987 0.32225924 1 35 O
0.81508251 0.58003747 0.32387076 1 36 O
0.81734657 0.41221405 0.31015613 2 37 Zn
0.81750977 0.91291346 0.30957109 2 38 Zn
0.14933464 0.41204890 0.30883499 2 39 Zn
0.15159104 0.91263564 0.30981857 2 40 Zn
0.48610945 0.41200387 0.30889022 2 41 Zn
0.48370131 0.91277289 0.30986156 2 42 Zn
0.64999769 0.16394736 0.30928327 2 43 Zn
0.65324630 0.66342185 0.30769842 2 44 Zn
0.31763353 0.16037744 0.30780671 2 45 Zn
0.31800056 0.66766848 0.30732036 2 46 Zn
0.98542535 0.16419539 0.30934313 2 47 Zn
0.97477431 0.66349618 0.30764355 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
0.31534063 0.50092928 0.39132325 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 -7.3458 D
Electric field for dipole correction = 0.000000 -0.000000 0.002030 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1946 -117981.1928 -117981.2687 0.0310 -5.0924
Dipole moment in unit cell = -0.0000 0.0000 -9.7118 D
Electric field for dipole correction = 0.000000 -0.000000 0.002684 Ry/Bohr/e
siesta: 2 -117981.5922 -117981.1353 -117981.2134 0.7405 -4.6588
Dipole moment in unit cell = -0.0000 0.0000 -7.4544 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 3 -117981.1954 -117981.1916 -117981.2516 0.0291 -5.0807
Dipole moment in unit cell = -0.0000 0.0000 -7.4624 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 4 -117981.1956 -117981.1915 -117981.2667 0.0286 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.4023 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 5 -117981.1950 -117981.1923 -117981.2673 0.0218 -5.0826
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: 6 -117981.1946 -117981.1926 -117981.2684 0.0195 -5.0849
Dipole moment in unit cell = -0.0000 0.0000 -7.4031 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 7 -117981.1955 -117981.1927 -117981.2691 0.0083 -5.0787
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: 8 -117981.1947 -117981.1931 -117981.2689 0.0070 -5.0832
Dipole moment in unit cell = -0.0000 0.0000 -7.3827 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 9 -117981.1949 -117981.1930 -117981.2695 0.0043 -5.0825
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: 10 -117981.1950 -117981.1930 -117981.2691 0.0025 -5.0822
Dipole moment in unit cell = -0.0000 0.0000 -7.3882 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 11 -117981.1948 -117981.1933 -117981.2689 0.0018 -5.0835
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: 12 -117981.1946 -117981.1934 -117981.2693 0.0009 -5.0828
Dipole moment in unit cell = -0.0000 0.0000 -7.3968 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 13 -117981.1945 -117981.1936 -117981.2695 0.0010 -5.0829
Dipole moment in unit cell = -0.0000 0.0000 -7.3983 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 14 -117981.1944 -117981.1937 -117981.2697 0.0005 -5.0831
Dipole moment in unit cell = -0.0000 0.0000 -7.3975 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1937
siesta: Atomic forces (eV/Ang):
1 0.001369 0.010379 0.021830
2 -0.003970 0.011739 0.009067
3 0.012003 -0.016767 -0.001020
4 -0.007629 0.014115 0.020146
5 0.003564 -0.007626 -0.008368
6 -0.002777 -0.011138 0.004113
7 -0.013515 -0.039515 -0.028391
8 0.012630 0.012497 0.013039
9 -0.009401 0.006734 -0.017992
10 0.005538 -0.035076 0.010270
11 -0.011160 -0.008075 0.042477
12 -0.044424 0.021212 0.020785
13 0.007122 0.003419 -0.021432
14 -0.012651 0.025071 0.044799
15 0.008357 -0.021627 0.003084
16 0.025920 -0.017619 0.013717
17 0.003405 -0.002994 -0.020701
18 -0.002093 -0.006196 0.001883
19 -0.001505 -0.037883 -0.006380
20 0.045673 0.000738 0.000212
21 0.012851 0.055712 -0.019045
22 0.035220 -0.026835 -0.033142
23 -0.007452 0.021614 0.027186
24 0.006019 -0.026442 -0.009048
25 0.013238 -0.008633 -0.012716
26 -0.001652 -0.002852 0.017296
27 -0.006729 -0.013518 -0.007499
28 0.005708 -0.002700 0.005896
29 0.000047 -0.008512 0.012898
30 -0.002354 0.073862 0.024432
31 0.005061 -0.009128 -0.002343
32 -0.025411 0.015567 -0.035524
33 0.005804 -0.003413 0.003283
34 -0.005067 0.020112 0.027045
35 -0.002507 0.002653 0.003678
36 -0.001232 0.002068 -0.011678
37 0.018716 -0.011161 0.007713
38 -0.002512 0.002918 0.018443
39 -0.016405 0.020274 -0.016949
40 -0.009964 0.005598 -0.006465
41 0.005677 0.001933 -0.046124
42 0.010645 0.006211 -0.003097
43 -0.005030 -0.006265 0.000355
44 -0.006010 0.004751 -0.008982
45 0.002945 -0.005094 -0.023429
46 -0.020311 0.079108 -0.000340
47 -0.003382 -0.015189 0.005530
48 0.016030 0.009318 0.000072
49 -0.007245 0.011425 0.558922
50 -0.006380 -0.069636 0.251369
51 0.005149 -0.005164 0.055425
52 0.061418 -0.050334 0.395761
53 0.006634 0.020243 0.112093
54 -0.056400 -0.061367 0.408301
55 -0.043578 0.061029 0.569936
56 0.012324 -0.019480 0.204947
57 0.035781 0.054670 0.496618
58 -0.069037 -0.016207 0.060713
59 0.001345 0.010703 0.197077
60 0.034031 0.029551 0.001845
61 -0.010639 0.039956 0.125606
62 -0.006778 -0.055093 -0.052963
63 0.071780 0.014528 0.052729
64 0.009232 -0.017753 -0.022793
65 -0.052708 0.008551 0.059257
66 -0.011393 -0.019919 0.047732
67 -0.014314 -0.036959 -0.093585
68 -0.003868 0.059241 -0.139069
69 -0.024830 -0.082513 -0.083264
70 -0.007352 0.054026 -0.068573
71 0.041164 -0.085590 -0.096968
72 0.016342 0.068967 -0.077514
73 0.000948 -0.001359 -0.053263
74 -0.003723 0.014579 -0.011839
75 -0.005834 0.001418 -0.035371
76 0.001414 0.014141 0.003380
77 0.009314 0.001282 -0.040455
78 0.005144 0.015282 -0.006180
79 0.002618 0.006483 0.019753
80 0.000754 -0.013683 0.014739
81 0.002762 0.013937 -0.006828
82 0.004649 -0.013166 0.014784
83 -0.002665 0.014273 0.002223
84 -0.003427 -0.017102 0.024688
85 -0.003987 0.034047 0.101022
86 -0.001602 0.039089 0.077714
87 -0.002594 0.035396 0.093403
88 -0.003986 0.041243 0.078875
89 0.004543 0.031588 0.107790
90 0.002703 0.037747 0.081507
91 -0.006388 -0.025845 -0.100473
92 -0.001182 -0.010885 -0.108052
93 0.001476 -0.028381 -0.102888
94 0.002012 -0.007983 -0.105761
95 0.003941 -0.028146 -0.110671
96 -0.001398 -0.005796 -0.105418
97 0.000346 0.023425 0.154753
98 0.001150 0.019919 0.159730
99 0.000984 0.022994 0.152429
100 0.000802 0.020832 0.159364
101 -0.000807 0.021956 0.152540
102 -0.000487 0.020454 0.160066
103 0.001968 -0.015025 0.014372
104 0.001927 -0.021138 0.015434
105 -0.002369 -0.014825 0.015048
106 -0.001118 -0.019408 0.013897
107 0.000838 -0.013722 0.016190
108 0.000343 -0.018645 0.017092
109 0.001087 -0.169995 -0.168167
110 0.000574 -0.169541 -0.172046
111 -0.001273 -0.169127 -0.168360
112 -0.000642 -0.168869 -0.171548
113 -0.000886 -0.168038 -0.168392
114 -0.000863 -0.170389 -0.171689
115 -0.001471 0.067623 -0.202192
116 -0.001600 0.071644 -0.203533
117 0.000714 0.067346 -0.201181
118 -0.000125 0.069803 -0.204661
119 0.000443 0.065340 -0.204294
120 -0.000133 0.070978 -0.203199
121 -0.000490 0.067607 -0.342084
122 -0.000343 0.066221 -0.338797
123 -0.000009 0.068559 -0.336945
124 0.000252 0.067179 -0.335658
125 0.000342 0.067013 -0.350011
126 0.000281 0.064860 -0.350156
127 -0.000069 -0.029906 -0.205444
128 -0.000008 -0.030605 -0.207683
129 0.000031 -0.030755 -0.210389
130 -0.000038 -0.031072 -0.209864
131 0.000049 -0.028775 -0.197139
132 -0.000021 -0.029000 -0.196071
133 -0.020969 0.009379 -0.001164
----------------------------------------
Tot 0.002978 -0.201324 -1.674881
----------------------------------------
Max 0.569936
Res 0.093450 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.079108 constrained
Stress-tensor-Voigt (kbar): -19.58 -19.20 -9.82 -0.12 -0.48 0.06
(Free)E + p*V (eV/cell) -117927.6708
Target enthalpy (eV/cell) -117981.2698
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 1.816 -0.020 1.733 1.747 1.733 -0.095 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.750 1.846 -0.027 1.662 1.908 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.895 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.078 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.740 1.847 -0.026 1.642 1.896 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.752 1.847 -0.027 1.626 1.911 1.658 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.631 1.892 1.650 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.756 1.814 -0.019 1.735 1.742 1.735 -0.094 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.663 1.907 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.750 1.861 -0.032 1.661 1.881 1.632 -0.071 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.773 1.818 -0.024 1.749 1.749 1.741 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.040 1.749 1.755 1.746 -0.100 -0.108 -0.100
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.760 1.743 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.834 1.859 -0.046 1.785 1.750 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.755 1.741 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.750 1.753 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.046 1.775 1.743 1.777 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.750 1.753 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.827 1.861 -0.046 1.777 1.744 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.755 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.771 1.762 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.817 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
53 6.829 1.854 -0.042 1.771 1.760 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.817 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.362 0.221 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.308 0.260 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.157 0.360 0.220 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.137 0.305 0.262 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.010 0.232 0.238 0.236
17 11.146 0.298 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.008 0.006 0.004 0.223 0.231 0.201
18 11.147 0.334 0.236 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.150 0.290 0.303 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.154 0.295 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.389 0.209 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.235
38 11.179 0.359 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.163 0.332 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.334 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.228 0.232
42 11.193 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.187 0.345 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.183 0.348 0.232 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.165 0.327 0.240 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.194 0.383 0.212 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
48 11.184 0.339 0.239 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.170 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 0.233
66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
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 0.230 0.231
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.228 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 0.229 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 0.200 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 2.043 0.503 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.138 0.103 0.071 0.107 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1397 MB
siesta: ==============================
Begin CG move = 53
==============================
outcoor: Atomic coordinates (fractional):
0.46493678 0.42764274 0.38014682 1 1 O
0.48312317 0.91176347 0.37681955 1 2 O
0.98691615 0.17024074 0.37590599 1 3 O
0.98313111 0.67265451 0.37908495 1 4 O
0.64802994 0.16990030 0.37602148 1 5 O
0.65385413 0.67263437 0.37978408 1 6 O
0.81772036 0.42221602 0.37807807 1 7 O
0.81726713 0.92242917 0.37498023 1 8 O
0.16856789 0.42899631 0.37931693 1 9 O
0.15223777 0.91206506 0.37661017 1 10 O
0.31799909 0.15988577 0.37917850 1 11 O
0.31833688 0.64806809 0.37992615 1 12 O
0.65167561 0.33768352 0.36806554 2 13 Zn
0.65261882 0.83630586 0.36670993 2 14 Zn
0.98378931 0.33826569 0.36801246 2 15 Zn
0.98203798 0.83730932 0.36635069 2 16 Zn
0.31740510 0.30920159 0.36156143 2 17 Zn
0.31783203 0.82874535 0.36794679 2 18 Zn
0.48474569 0.07902804 0.36763110 2 19 Zn
0.50694671 0.59716936 0.36124722 2 20 Zn
0.15056970 0.07828615 0.36768736 2 21 Zn
0.12950512 0.60414683 0.35954286 2 22 Zn
0.81773206 0.08888392 0.36568954 2 23 Zn
0.81802034 0.58886736 0.36798818 2 24 Zn
0.64853346 0.33139204 0.32461752 1 25 O
0.65042475 0.82781808 0.32303924 1 26 O
0.98667101 0.33190633 0.32448941 1 27 O
0.98465275 0.82783213 0.32295930 1 28 O
0.31764820 0.32950811 0.32121310 1 29 O
0.31771737 0.82680423 0.32457769 1 30 O
0.48323449 0.08076713 0.32337309 1 31 O
0.48307083 0.58138073 0.32123679 1 32 O
0.15201047 0.08054825 0.32338644 1 33 O
0.15045469 0.58262504 0.31971570 1 34 O
0.81763561 0.08109288 0.32214063 1 35 O
0.81563740 0.58019284 0.32378443 1 36 O
0.81728992 0.41220476 0.31024971 2 37 Zn
0.81742047 0.91263088 0.30954029 2 38 Zn
0.14931568 0.41201616 0.30880376 2 39 Zn
0.15151263 0.91276718 0.30988040 2 40 Zn
0.48624945 0.41217740 0.30888841 2 41 Zn
0.48388206 0.91285246 0.30993004 2 42 Zn
0.64994801 0.16376834 0.30925583 2 43 Zn
0.65319453 0.66336731 0.30768552 2 44 Zn
0.31760464 0.16020889 0.30784674 2 45 Zn
0.31822520 0.66894924 0.30732168 2 46 Zn
0.98565195 0.16374815 0.30930594 2 47 Zn
0.97497821 0.66345205 0.30753121 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
0.31613535 0.50085881 0.39123922 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 -7.3125 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 -117981.1906 -117981.1883 -117981.2644 0.0362 -5.0952
Dipole moment in unit cell = -0.0000 0.0000 -11.9588 D
Electric field for dipole correction = 0.000000 -0.000000 0.003305 Ry/Bohr/e
siesta: 2 -117982.3012 -117981.0209 -117981.1008 1.1486 -4.1968
Dipole moment in unit cell = -0.0000 0.0000 -7.4756 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 3 -117981.1904 -117981.1864 -117981.2375 0.0374 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -7.4909 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: 4 -117981.1906 -117981.1861 -117981.2617 0.0371 -5.0766
Dipole moment in unit cell = -0.0000 0.0000 -7.4566 D
Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e
siesta: 5 -117981.1900 -117981.1865 -117981.2617 0.0336 -5.0786
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: 6 -117981.1894 -117981.1870 -117981.2626 0.0314 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.4184 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 7 -117981.1894 -117981.1868 -117981.2631 0.0154 -5.0774
Dipole moment in unit cell = -0.0000 0.0000 -7.3852 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 8 -117981.1887 -117981.1873 -117981.2633 0.0126 -5.0815
Dipole moment in unit cell = -0.0000 0.0000 -7.3932 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 9 -117981.1893 -117981.1872 -117981.2641 0.0080 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.3904 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 10 -117981.1892 -117981.1872 -117981.2636 0.0068 -5.0811
Dipole moment in unit cell = -0.0000 0.0000 -7.4055 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 11 -117981.1892 -117981.1873 -117981.2637 0.0029 -5.0804
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: 12 -117981.1892 -117981.1876 -117981.2635 0.0015 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.4126 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 13 -117981.1890 -117981.1878 -117981.2637 0.0012 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.4128 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 14 -117981.1888 -117981.1880 -117981.2642 0.0006 -5.0801
Dipole moment in unit cell = -0.0000 0.0000 -7.4127 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 15 -117981.1889 -117981.1881 -117981.2643 0.0006 -5.0802
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: 16 -117981.1888 -117981.1882 -117981.2645 0.0003 -5.0809
Dipole moment in unit cell = -0.0000 0.0000 -7.4099 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1883
siesta: Atomic forces (eV/Ang):
1 0.036583 -0.045261 0.016137
2 0.019808 0.062654 0.007851
3 0.035541 -0.028536 -0.015075
4 -0.081074 0.065372 0.033420
5 0.060827 0.000689 -0.017492
6 -0.024429 -0.050919 -0.020472
7 -0.057129 -0.078415 -0.033220
8 0.014823 0.031742 0.027778
9 0.032000 0.005123 -0.018621
10 -0.042538 -0.118997 0.033912
11 -0.087672 -0.080903 0.051805
12 -0.087109 0.155389 0.004931
13 0.000686 0.043676 0.020590
14 -0.039345 0.046756 0.070649
15 0.052575 -0.023978 -0.001324
16 0.067958 -0.042304 0.021839
17 -0.001528 -0.009592 -0.147112
18 0.004870 -0.030145 -0.007825
19 0.016178 -0.125031 -0.005280
20 0.113620 0.087824 0.014992
21 0.004276 0.208967 -0.029980
22 0.145999 -0.072964 -0.024174
23 -0.033957 0.092785 0.033888
24 -0.042808 -0.097543 0.034032
25 0.026451 -0.000227 0.004262
26 0.008588 -0.007743 0.042840
27 -0.057742 -0.018176 0.017972
28 -0.008640 -0.007824 0.010716
29 0.015183 -0.032925 0.126860
30 -0.012141 0.130651 0.048438
31 0.012844 -0.013237 -0.035722
32 -0.005297 -0.017006 -0.059480
33 0.014014 -0.002204 -0.028563
34 -0.034995 0.039727 0.102966
35 0.004919 0.036025 0.045997
36 -0.045631 -0.006939 0.013573
37 0.053702 -0.026850 0.002367
38 0.011910 0.005639 0.034455
39 0.003758 0.035428 -0.032050
40 -0.002481 0.000271 -0.025190
41 -0.029946 0.015552 -0.050480
42 0.000862 0.013253 -0.015810
43 -0.010089 -0.013974 0.009484
44 0.007453 0.015728 -0.002319
45 0.000539 0.010293 -0.025962
46 -0.031525 0.048313 -0.026046
47 -0.026058 0.014128 0.031892
48 0.027663 0.028629 0.047632
49 -0.008347 0.012056 0.574626
50 -0.005400 -0.075080 0.237852
51 0.000287 -0.007647 0.022946
52 0.060450 -0.046720 0.418710
53 0.012807 0.024114 0.102968
54 -0.055648 -0.058018 0.431746
55 -0.047550 0.055567 0.566205
56 0.014458 -0.018147 0.200323
57 0.040668 0.045801 0.491379
58 -0.069535 -0.008491 0.014998
59 0.000115 -0.001149 0.212516
60 0.038475 0.040700 -0.009250
61 -0.011184 0.040070 0.127405
62 -0.009643 -0.063814 -0.051845
63 0.069083 0.013842 0.050186
64 0.004547 -0.020915 -0.019208
65 -0.049239 0.008552 0.054013
66 -0.003478 -0.026556 0.056483
67 -0.015830 -0.033094 -0.083354
68 -0.002916 0.058946 -0.141574
69 -0.025596 -0.075252 -0.075926
70 -0.005813 0.056792 -0.070405
71 0.043559 -0.079516 -0.091787
72 0.013897 0.069081 -0.077411
73 0.001031 -0.001436 -0.052419
74 -0.003333 0.015867 -0.012870
75 -0.005487 0.001540 -0.036132
76 0.001642 0.014617 0.001529
77 0.008850 0.001211 -0.041132
78 0.004643 0.016248 -0.007388
79 0.002946 0.005768 0.017764
80 0.000544 -0.012724 0.013177
81 0.002499 0.012609 -0.009183
82 0.004533 -0.013218 0.015209
83 -0.002774 0.013098 0.000168
84 -0.003118 -0.016905 0.024462
85 -0.003569 0.034993 0.100825
86 -0.001495 0.038337 0.077270
87 -0.002572 0.036009 0.093958
88 -0.003752 0.041080 0.079844
89 0.004093 0.032452 0.107677
90 0.002389 0.037093 0.081819
91 -0.006407 -0.026131 -0.099219
92 -0.000489 -0.010843 -0.107790
93 0.001498 -0.028794 -0.101588
94 0.001814 -0.008198 -0.105864
95 0.003950 -0.028212 -0.109626
96 -0.001884 -0.005839 -0.104994
97 0.000316 0.023344 0.154569
98 0.001125 0.019915 0.159376
99 0.000920 0.022819 0.152294
100 0.000803 0.020952 0.159262
101 -0.000717 0.021803 0.152381
102 -0.000392 0.020568 0.159888
103 0.001979 -0.014894 0.014067
104 0.001985 -0.021129 0.015605
105 -0.002356 -0.014765 0.014688
106 -0.001031 -0.019417 0.013757
107 0.000801 -0.013640 0.015946
108 0.000219 -0.018665 0.016995
109 0.001059 -0.169986 -0.168220
110 0.000506 -0.169671 -0.172010
111 -0.001236 -0.169109 -0.168422
112 -0.000542 -0.168975 -0.171575
113 -0.000898 -0.167914 -0.168540
114 -0.000910 -0.170536 -0.171717
115 -0.001474 0.067739 -0.202217
116 -0.001517 0.071577 -0.203650
117 0.000678 0.067478 -0.201200
118 -0.000232 0.069709 -0.204727
119 0.000481 0.065449 -0.204316
120 -0.000111 0.070890 -0.203156
121 -0.000477 0.067577 -0.342096
122 -0.000320 0.066269 -0.338864
123 -0.000008 0.068533 -0.336949
124 0.000258 0.067246 -0.335695
125 0.000349 0.067014 -0.350014
126 0.000246 0.064909 -0.350206
127 -0.000066 -0.029914 -0.205431
128 -0.000006 -0.030595 -0.207677
129 0.000031 -0.030756 -0.210377
130 -0.000036 -0.031056 -0.209853
131 0.000049 -0.028779 -0.197125
132 -0.000025 -0.028990 -0.196065
133 -0.172379 -0.048298 0.036538
----------------------------------------
Tot -0.147712 -0.100629 -1.398564
----------------------------------------
Max 0.574626
Res 0.098544 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.208967 constrained
Stress-tensor-Voigt (kbar): -19.54 -19.32 -9.78 -0.09 -0.47 0.17
(Free)E + p*V (eV/cell) -117927.6151
Target enthalpy (eV/cell) -117981.2646
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 1.817 -0.021 1.735 1.747 1.735 -0.096 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.750 1.846 -0.027 1.662 1.908 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.737 1.847 -0.026 1.643 1.894 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.865 -0.033 1.639 1.861 1.668 -0.078 -0.131 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.643 1.895 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.747 1.865 -0.033 1.631 1.864 1.670 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.751 1.847 -0.027 1.625 1.910 1.659 -0.075 -0.140 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.741 1.847 -0.026 1.632 1.894 1.650 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.755 1.814 -0.019 1.735 1.742 1.733 -0.094 -0.083 -0.101
0.006 0.004 0.003 0.006 0.008
10 6.752 1.845 -0.027 1.662 1.908 1.624 -0.078 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.749 1.862 -0.032 1.661 1.879 1.633 -0.071 -0.134 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.776 1.818 -0.024 1.753 1.749 1.742 -0.109 -0.086 -0.096
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.760 1.741 1.750 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.795 1.858 -0.040 1.749 1.756 1.745 -0.099 -0.108 -0.099
0.006 0.007 0.006 0.008 0.006
27 6.796 1.858 -0.040 1.759 1.743 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.751 1.756 1.747 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.832 1.859 -0.046 1.783 1.751 1.770 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.799 1.858 -0.040 1.755 1.742 1.758 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.045 1.775 1.743 1.777 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.753 1.750 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.793 1.859 -0.040 1.742 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.819 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 6.830 1.854 -0.042 1.771 1.762 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.042 1.770 1.761 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.768 1.761 1.769 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.766 1.761 1.764 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.766 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 1.735 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 11.161 0.363 0.221 1.970 1.979 1.970 1.981 1.962 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.309 0.260 1.954 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
15 11.158 0.361 0.220 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.214
16 11.137 0.306 0.261 1.956 1.973 1.964 1.972 1.951 0.010
0.009 0.011 0.010 0.010 0.231 0.237 0.236
17 11.148 0.299 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.232 0.201
18 11.146 0.334 0.236 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.244
19 11.142 0.326 0.248 1.948 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.149 0.289 0.304 1.971 1.977 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.142 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.233 0.233 0.229
22 11.156 0.297 0.303 1.972 1.977 1.968 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.134 0.321 0.248 1.955 1.973 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
24 11.162 0.328 0.251 1.965 1.974 1.969 1.976 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.202 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.235
38 11.179 0.359 0.224 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.162 0.330 0.237 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.193 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.333 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.228 0.232
42 11.193 0.378 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.188 0.345 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.229 0.236
46 11.163 0.325 0.242 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.194 0.383 0.211 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
48 11.183 0.336 0.241 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 0.233
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 0.233
62 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 0.232 0.232 0.232
63 11.170 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 0.230 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.177 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.231
69 11.176 0.345 0.229 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
70 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 0.230 0.228 0.231
71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 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 0.244 1.975 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 0.321 0.244 1.975 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 0.228 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 0.005 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 0.005 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 0.006 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 0.229 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 2.039 0.501 0.035 0.201 0.233 0.209 0.115 0.073 0.112
0.138 0.103 0.071 0.107 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1399 MB
siesta: ==============================
Begin CG move = 54
==============================
outcoor: Atomic coordinates (fractional):
0.46442960 0.42749739 0.38020991 1 1 O
0.48330683 0.91184703 0.37677649 1 2 O
0.98709242 0.17032802 0.37588716 1 3 O
0.98221368 0.67282074 0.37901894 1 4 O
0.64809739 0.17002844 0.37602053 1 5 O
0.65354632 0.67268896 0.37973755 1 6 O
0.81749844 0.42173674 0.37819362 1 7 O
0.81719863 0.92275190 0.37496147 1 8 O
0.16846193 0.42880383 0.37936249 1 9 O
0.15185347 0.91178963 0.37663230 1 10 O
0.31765063 0.15905289 0.37900567 1 11 O
0.31774937 0.64867553 0.38003876 1 12 O
0.65134131 0.33789359 0.36820765 2 13 Zn
0.65265818 0.83641330 0.36654362 2 14 Zn
0.98397625 0.33835055 0.36803633 2 15 Zn
0.98189226 0.83727576 0.36629867 2 16 Zn
0.31739966 0.30894210 0.36154377 2 17 Zn
0.31782661 0.82888108 0.36790390 2 18 Zn
0.48500916 0.07875325 0.36758084 2 19 Zn
0.50681090 0.59744809 0.36125917 2 20 Zn
0.15025945 0.07847658 0.36759150 2 21 Zn
0.12979896 0.60434318 0.35969997 2 22 Zn
0.81767827 0.08935983 0.36572881 2 23 Zn
0.81753451 0.58835955 0.36809882 2 24 Zn
0.64863897 0.33157856 0.32470407 1 25 O
0.65048003 0.82789258 0.32301978 1 26 O
0.98629839 0.33218455 0.32456056 1 27 O
0.98452264 0.82791955 0.32294548 1 28 O
0.31761058 0.32947181 0.32136195 1 29 O
0.31764037 0.82648205 0.32453663 1 30 O
0.48332020 0.08069519 0.32322834 1 31 O
0.48323165 0.58101196 0.32123096 1 32 O
0.15193887 0.08055130 0.32321584 1 33 O
0.14995358 0.58254220 0.31991200 1 34 O
0.81767807 0.08145802 0.32224972 1 35 O
0.81512704 0.58004994 0.32386383 1 36 O
0.81734202 0.41221330 0.31016364 2 37 Zn
0.81750261 0.91289079 0.30956862 2 38 Zn
0.14933312 0.41204628 0.30883248 2 39 Zn
0.15158475 0.91264620 0.30982353 2 40 Zn
0.48612068 0.41201780 0.30889007 2 41 Zn
0.48371581 0.91277927 0.30986706 2 42 Zn
0.64999370 0.16393300 0.30928107 2 43 Zn
0.65324215 0.66341747 0.30769738 2 44 Zn
0.31763121 0.16036391 0.30780992 2 45 Zn
0.31801859 0.66777126 0.30732047 2 46 Zn
0.98544353 0.16415950 0.30934015 2 47 Zn
0.97479067 0.66349264 0.30763454 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
0.31540441 0.50092362 0.39131651 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 -7.4683 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1989 -117981.1928 -117981.2691 0.0230 -5.0702
Dipole moment in unit cell = -0.0000 0.0000 -4.9030 D
Electric field for dipole correction = 0.000000 -0.000000 0.001355 Ry/Bohr/e
siesta: 2 -117982.8081 -117981.1802 -117981.2539 0.1538 -5.0081
Dipole moment in unit cell = -0.0000 0.0000 -7.4130 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 3 -117981.1966 -117981.1935 -117981.2262 0.0208 -5.0772
Dipole moment in unit cell = -0.0000 0.0000 -7.3764 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 4 -117981.1955 -117981.1939 -117981.2691 0.0202 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.3968 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 5 -117981.1956 -117981.1937 -117981.2700 0.0190 -5.0804
Dipole moment in unit cell = -0.0000 0.0000 -7.3976 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 6 -117981.1951 -117981.1937 -117981.2694 0.0128 -5.0849
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: 7 -117981.1949 -117981.1933 -117981.2691 0.0078 -5.0844
Dipole moment in unit cell = -0.0000 0.0000 -7.4047 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 8 -117981.1947 -117981.1935 -117981.2692 0.0061 -5.0852
Dipole moment in unit cell = -0.0000 0.0000 -7.4044 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 9 -117981.1944 -117981.1934 -117981.2696 0.0034 -5.0846
Dipole moment in unit cell = -0.0000 0.0000 -7.4066 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 10 -117981.1943 -117981.1935 -117981.2697 0.0026 -5.0842
Dipole moment in unit cell = -0.0000 0.0000 -7.4109 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 11 -117981.1945 -117981.1937 -117981.2699 0.0020 -5.0830
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: 12 -117981.1945 -117981.1938 -117981.2699 0.0012 -5.0847
Dipole moment in unit cell = -0.0000 0.0000 -7.3964 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 13 -117981.1944 -117981.1938 -117981.2699 0.0008 -5.0844
Dipole moment in unit cell = -0.0000 0.0000 -7.3961 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 14 -117981.1945 -117981.1940 -117981.2700 0.0005 -5.0842
Dipole moment in unit cell = -0.0000 0.0000 -7.3974 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1940
siesta: Atomic forces (eV/Ang):
1 0.003783 0.005883 0.020559
2 -0.002225 0.016531 0.010301
3 0.014996 -0.018061 -0.001430
4 -0.016007 0.020075 0.019574
5 0.009152 -0.007042 -0.009281
6 -0.006640 -0.013902 0.001525
7 -0.018233 -0.045048 -0.029501
8 0.012052 0.014385 0.015866
9 -0.004123 0.007220 -0.019513
10 0.001748 -0.044055 0.015702
11 -0.020007 -0.016795 0.042801
12 -0.048525 0.033963 0.020607
13 0.006968 0.007259 -0.019326
14 -0.014301 0.026186 0.042880
15 0.012432 -0.020940 0.002486
16 0.029989 -0.019419 0.014294
17 0.001769 -0.000759 -0.033118
18 -0.001905 -0.007687 -0.002174
19 0.000615 -0.045313 -0.005913
20 0.053377 0.009039 0.000736
21 0.012756 0.069877 -0.020195
22 0.046592 -0.032030 -0.033719
23 -0.010968 0.028401 0.027723
24 0.002505 -0.032742 -0.004989
25 0.014600 -0.007413 -0.010354
26 -0.000881 -0.003696 0.020733
27 -0.012052 -0.013027 -0.004439
28 0.004622 -0.004417 0.005314
29 0.001219 -0.009348 0.026618
30 -0.003327 0.078577 0.026305
31 0.006245 -0.009430 -0.007117
32 -0.022903 0.012035 -0.037775
33 0.006553 -0.002798 -0.002208
34 -0.009195 0.022777 0.034460
35 -0.001926 0.005965 0.008166
36 -0.005463 0.000876 -0.008932
37 0.023122 -0.012194 0.001462
38 -0.001125 0.002668 0.019541
39 -0.013545 0.021333 -0.020150
40 -0.007979 0.006383 -0.007737
41 0.002310 0.002618 -0.048496
42 0.009468 0.007593 -0.003367
43 -0.006176 -0.006420 0.001024
44 -0.003474 0.006698 -0.008885
45 0.003318 -0.003137 -0.023854
46 -0.020796 0.081442 -0.002800
47 -0.006475 -0.013201 0.007659
48 0.018228 0.012025 0.002318
49 -0.007093 0.011742 0.561181
50 -0.006244 -0.070635 0.250378
51 0.004609 -0.005172 0.052078
52 0.060841 -0.050283 0.399443
53 0.006877 0.021485 0.111408
54 -0.055818 -0.061316 0.412082
55 -0.044376 0.060371 0.569542
56 0.012069 -0.019616 0.205107
57 0.036776 0.053798 0.496255
58 -0.068468 -0.015623 0.055835
59 0.001079 0.009739 0.199252
60 0.034683 0.031156 0.001387
61 -0.010650 0.040036 0.126093
62 -0.007091 -0.055418 -0.052769
63 0.071385 0.014309 0.051737
64 0.008971 -0.018062 -0.022797
65 -0.052282 0.008344 0.057875
66 -0.010868 -0.020467 0.049137
67 -0.014352 -0.036772 -0.092348
68 -0.003780 0.059012 -0.139973
69 -0.024844 -0.081995 -0.082493
70 -0.007296 0.054266 -0.068943
71 0.041243 -0.085103 -0.096387
72 0.016195 0.069014 -0.077916
73 0.000931 -0.001111 -0.053030
74 -0.003512 0.014353 -0.011569
75 -0.005606 0.001819 -0.035464
76 0.001100 0.013787 0.003542
77 0.009081 0.001653 -0.040573
78 0.005177 0.015000 -0.005700
79 0.002621 0.006736 0.020041
80 0.000648 -0.013917 0.014500
81 0.002769 0.013996 -0.006616
82 0.004665 -0.013279 0.014915
83 -0.002663 0.014104 0.002384
84 -0.003329 -0.017123 0.024730
85 -0.003993 0.034084 0.100846
86 -0.001562 0.039056 0.077403
87 -0.002590 0.035445 0.093389
88 -0.003966 0.041360 0.078749
89 0.004544 0.031621 0.107624
90 0.002653 0.037727 0.081432
91 -0.006362 -0.025964 -0.100676
92 -0.001074 -0.010763 -0.107954
93 0.001453 -0.028529 -0.102913
94 0.001986 -0.007907 -0.105816
95 0.003949 -0.028271 -0.110795
96 -0.001478 -0.005722 -0.105297
97 0.000337 0.023462 0.154665
98 0.001141 0.019816 0.159650
99 0.001003 0.023005 0.152348
100 0.000790 0.020769 0.159267
101 -0.000797 0.021982 0.152469
102 -0.000444 0.020414 0.159972
103 0.001997 -0.014985 0.014249
104 0.001933 -0.021197 0.015391
105 -0.002387 -0.014764 0.014917
106 -0.001091 -0.019453 0.013838
107 0.000844 -0.013673 0.016066
108 0.000330 -0.018714 0.017039
109 0.001083 -0.169981 -0.168190
110 0.000563 -0.169584 -0.172091
111 -0.001267 -0.169109 -0.168384
112 -0.000630 -0.168910 -0.171601
113 -0.000887 -0.168011 -0.168421
114 -0.000872 -0.170429 -0.171727
115 -0.001470 0.067674 -0.202264
116 -0.001586 0.071662 -0.203531
117 0.000702 0.067400 -0.201254
118 -0.000143 0.069818 -0.204648
119 0.000448 0.065390 -0.204360
120 -0.000129 0.070993 -0.203182
121 -0.000491 0.067558 -0.342297
122 -0.000326 0.066201 -0.339056
123 -0.000017 0.068519 -0.337146
124 0.000249 0.067156 -0.335917
125 0.000340 0.066964 -0.350228
126 0.000283 0.064847 -0.350400
127 -0.000068 -0.029879 -0.205187
128 -0.000006 -0.030561 -0.207425
129 0.000031 -0.030725 -0.210133
130 -0.000038 -0.031027 -0.209603
131 0.000049 -0.028747 -0.196881
132 -0.000024 -0.028957 -0.195815
133 -0.033317 0.002240 0.002382
----------------------------------------
Tot -0.006697 -0.180936 -1.665794
----------------------------------------
Max 0.569542
Res 0.093730 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.081442 constrained
Stress-tensor-Voigt (kbar): -19.58 -19.21 -9.81 -0.11 -0.47 0.07
(Free)E + p*V (eV/cell) -117927.6631
Target enthalpy (eV/cell) -117981.2701
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 1.816 -0.020 1.733 1.747 1.733 -0.096 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.750 1.846 -0.027 1.662 1.907 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.895 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.078 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.642 1.896 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.752 1.847 -0.027 1.626 1.911 1.658 -0.075 -0.141 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.026 1.631 1.892 1.650 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.756 1.814 -0.019 1.735 1.742 1.735 -0.094 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.663 1.907 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.750 1.861 -0.032 1.661 1.881 1.632 -0.071 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.774 1.818 -0.024 1.749 1.749 1.741 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.040 1.749 1.755 1.746 -0.100 -0.108 -0.100
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.760 1.743 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.756 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.833 1.859 -0.046 1.784 1.750 1.770 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.755 1.741 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.750 1.753 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.826 1.859 -0.045 1.775 1.743 1.777 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.750 1.753 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.827 1.861 -0.046 1.776 1.744 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.742 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
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 6.829 1.854 -0.042 1.771 1.762 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.817 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
53 6.829 1.854 -0.042 1.770 1.760 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.817 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.362 0.221 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.308 0.260 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.157 0.360 0.220 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.137 0.305 0.262 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.010 0.232 0.238 0.236
17 11.146 0.299 0.294 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.008 0.006 0.004 0.223 0.231 0.201
18 11.146 0.334 0.236 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.244
19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.150 0.290 0.303 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.154 0.295 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.327 0.251 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.389 0.209 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.235
38 11.179 0.359 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.163 0.332 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.334 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.228 0.232
42 11.193 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.187 0.345 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
45 11.183 0.349 0.232 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.237
46 11.165 0.327 0.240 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.194 0.383 0.212 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
48 11.184 0.339 0.240 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.170 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 0.233
66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
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 0.230 0.231
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.228 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 0.229 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 0.503 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.138 0.103 0.071 0.107 0.142
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 20. Mean atomic displacement = 0.0053
* Maximum dynamic memory allocated = 1401 MB
siesta: ==============================
Begin CG move = 55
==============================
outcoor: Atomic coordinates (fractional):
0.46477344 0.42762720 0.38020317 1 1 O
0.48317565 0.91190685 0.37681940 1 2 O
0.98710007 0.17015199 0.37589658 1 3 O
0.98265750 0.67285325 0.37909066 1 4 O
0.64812693 0.16990148 0.37600651 1 5 O
0.65368533 0.67256127 0.37976879 1 6 O
0.81749385 0.42172966 0.37807557 1 7 O
0.81733504 0.92264899 0.37499807 1 8 O
0.16849546 0.42897187 0.37930354 1 9 O
0.15210528 0.91166291 0.37664330 1 10 O
0.31771063 0.15945571 0.37918016 1 11 O
0.31773522 0.64852833 0.38000140 1 12 O
0.65160282 0.33781240 0.36808915 2 13 Zn
0.65252230 0.83652350 0.36671419 2 14 Zn
0.98395730 0.33815658 0.36802545 2 15 Zn
0.98221636 0.83716546 0.36635341 2 16 Zn
0.31741683 0.30909781 0.36150259 2 17 Zn
0.31781512 0.82874506 0.36792706 2 18 Zn
0.48485066 0.07861764 0.36760268 2 19 Zn
0.50731118 0.59733636 0.36125293 2 20 Zn
0.15055118 0.07883031 0.36761913 2 21 Zn
0.12998006 0.60400524 0.35954952 2 22 Zn
0.81762611 0.08925661 0.36574810 2 23 Zn
0.81785515 0.58845324 0.36802239 2 24 Zn
0.64868739 0.33141291 0.32463413 1 25 O
0.65043891 0.82782146 0.32306448 1 26 O
0.98643538 0.33192416 0.32450948 1 27 O
0.98463932 0.82783555 0.32296241 1 28 O
0.31764340 0.32943120 0.32131159 1 29 O
0.31766216 0.82721223 0.32460349 1 30 O
0.48331576 0.08067611 0.32330685 1 31 O
0.48295343 0.58132177 0.32117512 1 32 O
0.15203433 0.08053052 0.32331810 1 33 O
0.15019249 0.58274732 0.31984458 1 34 O
0.81763674 0.08127198 0.32219496 1 35 O
0.81540077 0.58014442 0.32380056 1 36 O
0.81748998 0.41212569 0.31021928 2 37 Zn
0.81744293 0.91274771 0.30958182 2 38 Zn
0.14921672 0.41217164 0.30878296 2 39 Zn
0.15147785 0.91276428 0.30984660 2 40 Zn
0.48621850 0.41213439 0.30881271 2 41 Zn
0.48389266 0.91287590 0.30990080 2 42 Zn
0.64991723 0.16378760 0.30926704 2 43 Zn
0.65318555 0.66343160 0.30767604 2 44 Zn
0.31764061 0.16024665 0.30779519 2 45 Zn
0.31798453 0.66905119 0.30731681 2 46 Zn
0.98552223 0.16381542 0.30933100 2 47 Zn
0.97504900 0.66354867 0.30757414 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
0.31559770 0.50089858 0.39127236 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 -7.4094 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 -117981.1978 -117981.1788 -117981.2549 0.0133 -5.0907
Dipole moment in unit cell = -0.0000 0.0000 -7.7076 D
Electric field for dipole correction = 0.000000 -0.000000 0.002130 Ry/Bohr/e
siesta: 2 -117981.2626 -117981.1876 -117981.2642 0.2458 -5.0150
Dipole moment in unit cell = -0.0000 0.0000 -7.4258 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 3 -117981.1976 -117981.1799 -117981.2620 0.0081 -5.0882
Dipole moment in unit cell = -0.0000 0.0000 -7.4268 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 4 -117981.1976 -117981.1802 -117981.2563 0.0079 -5.0878
Dipole moment in unit cell = -0.0000 0.0000 -7.4171 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 5 -117981.1974 -117981.1832 -117981.2593 0.0066 -5.0873
Dipole moment in unit cell = -0.0000 0.0000 -7.4248 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 6 -117981.1973 -117981.1870 -117981.2633 0.0049 -5.0847
Dipole moment in unit cell = -0.0000 0.0000 -7.4358 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 7 -117981.1974 -117981.1898 -117981.2659 0.0032 -5.0823
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: 8 -117981.1972 -117981.1926 -117981.2685 0.0036 -5.0838
Dipole moment in unit cell = -0.0000 0.0000 -7.4083 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 9 -117981.1972 -117981.1932 -117981.2693 0.0022 -5.0851
Dipole moment in unit cell = -0.0000 0.0000 -7.4078 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 10 -117981.1974 -117981.1949 -117981.2712 0.0014 -5.0857
Dipole moment in unit cell = -0.0000 0.0000 -7.4027 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 11 -117981.1974 -117981.1958 -117981.2719 0.0027 -5.0868
Dipole moment in unit cell = -0.0000 0.0000 -7.4060 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 12 -117981.1973 -117981.1960 -117981.2722 0.0016 -5.0866
Dipole moment in unit cell = -0.0000 0.0000 -7.4154 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 13 -117981.1972 -117981.1967 -117981.2729 0.0004 -5.0857
Dipole moment in unit cell = -0.0000 0.0000 -7.4192 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1968
siesta: Atomic forces (eV/Ang):
1 -0.010958 -0.007724 0.012379
2 -0.008124 0.001444 0.023623
3 0.001769 -0.003517 -0.000082
4 0.002918 -0.032235 -0.015219
5 -0.000571 0.010657 -0.011906
6 0.030189 0.000974 0.005299
7 -0.000402 -0.030454 -0.017565
8 0.022208 0.008758 0.012692
9 -0.004742 -0.012740 -0.026281
10 -0.019508 0.034138 0.012789
11 -0.000706 -0.006140 0.029834
12 -0.034088 0.059575 0.008138
13 -0.042717 -0.007221 0.000979
14 0.011000 -0.001434 0.084589
15 0.024576 0.003365 -0.003532
16 0.008190 0.005018 0.021363
17 0.012759 -0.045399 -0.021787
18 0.018004 -0.008741 0.008594
19 -0.005816 0.018073 -0.000917
20 -0.007243 0.013825 -0.031084
21 -0.005229 -0.048201 -0.006542
22 -0.018613 0.001285 0.091145
23 0.003064 0.025199 0.008545
24 -0.013683 -0.032321 0.024303
25 -0.003023 0.010710 -0.008960
26 0.003640 -0.001330 0.035655
27 -0.006324 -0.009792 0.011111
28 -0.006019 0.004292 0.010700
29 0.001143 -0.000627 0.029131
30 -0.005479 0.071742 0.023768
31 -0.002759 0.002537 -0.018971
32 -0.012843 -0.003527 -0.013584
33 0.010131 0.005982 -0.017765
34 0.004209 0.018632 -0.001436
35 -0.000410 0.016585 0.033619
36 -0.019098 -0.004034 0.004185
37 0.009280 0.007446 -0.002389
38 0.000234 0.000015 0.019751
39 0.020699 -0.005041 0.004243
40 -0.007084 0.004241 -0.017530
41 -0.014818 0.005891 0.001130
42 0.010231 -0.000590 -0.018812
43 0.001097 -0.005437 0.005916
44 0.003539 0.005131 0.007370
45 0.004719 0.004820 -0.009916
46 -0.006729 0.073893 -0.005244
47 -0.006243 0.007413 0.011976
48 -0.016292 0.007906 0.032053
49 -0.006706 0.011938 0.566857
50 -0.005319 -0.074165 0.251926
51 0.004785 -0.003891 0.032304
52 0.061674 -0.048863 0.408815
53 0.007217 0.021141 0.083227
54 -0.057203 -0.060158 0.422060
55 -0.048407 0.057814 0.565960
56 0.012807 -0.017851 0.195203
57 0.041079 0.048665 0.494340
58 -0.065768 -0.012450 0.033644
59 0.000780 0.006285 0.198839
60 0.033060 0.038761 -0.001929
61 -0.010820 0.039498 0.127233
62 -0.009272 -0.061680 -0.051153
63 0.073559 0.013226 0.048849
64 0.008068 -0.016176 -0.020669
65 -0.054270 0.008943 0.053626
66 -0.007560 -0.021484 0.047941
67 -0.015728 -0.036014 -0.092994
68 -0.002246 0.061608 -0.145672
69 -0.030256 -0.081170 -0.080541
70 -0.009462 0.056934 -0.071130
71 0.048307 -0.084359 -0.095480
72 0.016908 0.069574 -0.078146
73 0.001006 -0.001441 -0.053192
74 -0.003262 0.015577 -0.012227
75 -0.006361 0.001606 -0.034958
76 0.000668 0.013975 0.004345
77 0.009788 0.001229 -0.039797
78 0.005494 0.015496 -0.005001
79 0.002712 0.006340 0.021384
80 0.000471 -0.013261 0.014833
81 0.003652 0.013550 -0.007588
82 0.005173 -0.013450 0.015582
83 -0.003600 0.013949 0.001630
84 -0.003689 -0.017137 0.024612
85 -0.004285 0.034407 0.100928
86 -0.002094 0.038937 0.076912
87 -0.002507 0.035091 0.092716
88 -0.003909 0.041591 0.078458
89 0.004748 0.031836 0.107722
90 0.003121 0.037809 0.081407
91 -0.007086 -0.026030 -0.100793
92 -0.001007 -0.010939 -0.108426
93 0.001500 -0.028489 -0.102173
94 0.001776 -0.007897 -0.105792
95 0.004620 -0.028278 -0.111114
96 -0.001341 -0.005908 -0.105521
97 0.000309 0.023475 0.155007
98 0.001121 0.019909 0.159932
99 0.001079 0.022865 0.152416
100 0.000932 0.020882 0.159517
101 -0.000869 0.021894 0.152525
102 -0.000580 0.020464 0.160155
103 0.001977 -0.014993 0.014318
104 0.001964 -0.021169 0.015542
105 -0.002488 -0.014816 0.015211
106 -0.001151 -0.019385 0.013964
107 0.000941 -0.013685 0.016391
108 0.000329 -0.018657 0.017224
109 0.001174 -0.170022 -0.168174
110 0.000603 -0.169553 -0.172101
111 -0.001355 -0.169136 -0.168389
112 -0.000664 -0.168885 -0.171631
113 -0.000888 -0.168008 -0.168359
114 -0.000879 -0.170473 -0.171662
115 -0.001556 0.067629 -0.202107
116 -0.001619 0.071686 -0.203550
117 0.000791 0.067355 -0.201100
118 -0.000119 0.069847 -0.204626
119 0.000452 0.065356 -0.204361
120 -0.000115 0.071029 -0.203195
121 -0.000501 0.067548 -0.342431
122 -0.000347 0.066143 -0.339149
123 -0.000019 0.068498 -0.337319
124 0.000244 0.067106 -0.335999
125 0.000376 0.066947 -0.350359
126 0.000296 0.064791 -0.350491
127 -0.000069 -0.029845 -0.205012
128 -0.000009 -0.030549 -0.207254
129 0.000031 -0.030695 -0.209960
130 -0.000038 -0.031017 -0.209432
131 0.000050 -0.028711 -0.196706
132 -0.000020 -0.028944 -0.195643
133 -0.043330 0.002004 0.011089
----------------------------------------
Tot -0.129051 -0.125376 -1.423307
----------------------------------------
Max 0.566857
Res 0.093807 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.091145 constrained
Stress-tensor-Voigt (kbar): -19.54 -19.19 -9.84 -0.13 -0.50 0.08
(Free)E + p*V (eV/cell) -117927.7076
Target enthalpy (eV/cell) -117981.2729
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 1.816 -0.020 1.733 1.746 1.733 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.662 1.909 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.896 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.637 1.862 1.668 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.752 1.847 -0.027 1.626 1.911 1.659 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.631 1.893 1.650 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.756 1.814 -0.019 1.735 1.742 1.735 -0.094 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.663 1.906 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.862 -0.032 1.660 1.878 1.632 -0.071 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.774 1.818 -0.024 1.750 1.749 1.741 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.740 1.750 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.749 1.755 1.745 -0.099 -0.108 -0.099
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.743 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.833 1.859 -0.046 1.784 1.749 1.770 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.756 1.741 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.792 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.825 1.859 -0.045 1.774 1.742 1.776 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.752 1.740 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.827 1.861 -0.046 1.776 1.743 1.776 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.753 1.750 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.742 1.755 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
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 6.830 1.854 -0.042 1.772 1.762 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.362 0.222 1.970 1.979 1.970 1.980 1.962 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.309 0.260 1.954 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
15 11.157 0.361 0.220 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.137 0.306 0.262 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.236
17 11.147 0.300 0.294 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.145 0.333 0.237 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.244
19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.151 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.154 0.295 0.304 1.972 1.977 1.967 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.133 0.320 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.329 0.250 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.390 0.209 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.235
38 11.180 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.163 0.332 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.377 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.228 0.232
42 11.193 0.377 0.216 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.188 0.345 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.236
46 11.165 0.327 0.241 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.194 0.383 0.212 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
48 11.183 0.337 0.241 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.230 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
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 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
70 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 0.230 0.228 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.005 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 0.228 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 0.229 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 0.200 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 2.042 0.503 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.139 0.103 0.071 0.107 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1401 MB
siesta: ==============================
Begin CG move = 56
==============================
outcoor: Atomic coordinates (fractional):
0.46532358 0.42783488 0.38019238 1 1 O
0.48296576 0.91200254 0.37688804 1 2 O
0.98711231 0.16987034 0.37591166 1 3 O
0.98336762 0.67290525 0.37920541 1 4 O
0.64817420 0.16969835 0.37598408 1 5 O
0.65390775 0.67235696 0.37981877 1 6 O
0.81748649 0.42171834 0.37788669 1 7 O
0.81755328 0.92248433 0.37505663 1 8 O
0.16854912 0.42924075 0.37920922 1 9 O
0.15250817 0.91146016 0.37666089 1 10 O
0.31780664 0.16010023 0.37945933 1 11 O
0.31771257 0.64829283 0.37994162 1 12 O
0.65202124 0.33768248 0.36789955 2 13 Zn
0.65230489 0.83669981 0.36698711 2 14 Zn
0.98392698 0.33784622 0.36800804 2 15 Zn
0.98273493 0.83698898 0.36644099 2 16 Zn
0.31744429 0.30934694 0.36143669 2 17 Zn
0.31779672 0.82852742 0.36796412 2 18 Zn
0.48459705 0.07840068 0.36763763 2 19 Zn
0.50811163 0.59715760 0.36124293 2 20 Zn
0.15101795 0.07939629 0.36766333 2 21 Zn
0.13026980 0.60346454 0.35930880 2 22 Zn
0.81754265 0.08909146 0.36577898 2 23 Zn
0.81836817 0.58860314 0.36790010 2 24 Zn
0.64876487 0.33114787 0.32452223 1 25 O
0.65037310 0.82770765 0.32313600 1 26 O
0.98665457 0.33150754 0.32442774 1 27 O
0.98482600 0.82770115 0.32298950 1 28 O
0.31769591 0.32936621 0.32123101 1 29 O
0.31769702 0.82838051 0.32471045 1 30 O
0.48330867 0.08064559 0.32343248 1 31 O
0.48250829 0.58181746 0.32108576 1 32 O
0.15218706 0.08049728 0.32348173 1 33 O
0.15057473 0.58307551 0.31973670 1 34 O
0.81757062 0.08097432 0.32210734 1 35 O
0.81583874 0.58029559 0.32369932 1 36 O
0.81772671 0.41198550 0.31030831 2 37 Zn
0.81734744 0.91251879 0.30960293 2 38 Zn
0.14903048 0.41237222 0.30870373 2 39 Zn
0.15130681 0.91295320 0.30988351 2 40 Zn
0.48637501 0.41232095 0.30868893 2 41 Zn
0.48417561 0.91303049 0.30995477 2 42 Zn
0.64979488 0.16355496 0.30924459 2 43 Zn
0.65309500 0.66345421 0.30764190 2 44 Zn
0.31765565 0.16005904 0.30777163 2 45 Zn
0.31793003 0.67109910 0.30731096 2 46 Zn
0.98564815 0.16326490 0.30931637 2 47 Zn
0.97546233 0.66363832 0.30747751 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
0.31590698 0.50085851 0.39120172 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 -7.4208 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1911 -117981.1612 -117981.2374 0.0372 -5.0924
Dipole moment in unit cell = -0.0000 0.0000 -8.2424 D
Electric field for dipole correction = 0.000000 -0.000000 0.002278 Ry/Bohr/e
siesta: 2 -117981.3889 -117981.1622 -117981.2397 0.5045 -4.9014
Dipole moment in unit cell = -0.0000 0.0000 -7.4690 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: 3 -117981.1907 -117981.1625 -117981.2446 0.0357 -5.0863
Dipole moment in unit cell = -0.0000 0.0000 -7.4764 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 4 -117981.1907 -117981.1631 -117981.2392 0.0349 -5.0850
Dipole moment in unit cell = -0.0000 0.0000 -7.4417 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 5 -117981.1901 -117981.1684 -117981.2443 0.0277 -5.0860
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: 6 -117981.1899 -117981.1706 -117981.2472 0.0245 -5.0861
Dipole moment in unit cell = -0.0000 0.0000 -7.4911 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: 7 -117981.1909 -117981.1808 -117981.2575 0.0097 -5.0752
Dipole moment in unit cell = -0.0000 0.0000 -7.4538 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 8 -117981.1903 -117981.1831 -117981.2586 0.0069 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.4363 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 9 -117981.1902 -117981.1854 -117981.2615 0.0086 -5.0813
Dipole moment in unit cell = -0.0000 0.0000 -7.4383 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 10 -117981.1903 -117981.1868 -117981.2632 0.0028 -5.0824
Dipole moment in unit cell = -0.0000 0.0000 -7.4245 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 11 -117981.1902 -117981.1873 -117981.2632 0.0037 -5.0844
Dipole moment in unit cell = -0.0000 0.0000 -7.4327 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 12 -117981.1900 -117981.1879 -117981.2641 0.0036 -5.0843
Dipole moment in unit cell = -0.0000 0.0000 -7.4248 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 13 -117981.1899 -117981.1883 -117981.2645 0.0022 -5.0855
Dipole moment in unit cell = -0.0000 0.0000 -7.4476 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 14 -117981.1898 -117981.1887 -117981.2651 0.0008 -5.0830
Dipole moment in unit cell = -0.0000 0.0000 -7.4473 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 15 -117981.1897 -117981.1887 -117981.2649 0.0006 -5.0832
Dipole moment in unit cell = -0.0000 0.0000 -7.4460 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 16 -117981.1897 -117981.1890 -117981.2652 0.0006 -5.0839
Dipole moment in unit cell = -0.0000 0.0000 -7.4469 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 17 -117981.1896 -117981.1890 -117981.2652 0.0004 -5.0839
Dipole moment in unit cell = -0.0000 0.0000 -7.4442 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1892
siesta: Atomic forces (eV/Ang):
1 -0.030067 -0.027077 -0.001621
2 -0.018657 -0.024271 0.047774
3 -0.018740 0.018201 0.002181
4 0.023959 -0.116316 -0.076340
5 -0.016304 0.038360 -0.017865
6 0.088132 0.027098 0.010436
7 0.027883 -0.009453 -0.002105
8 0.038036 0.000383 0.009978
9 -0.007725 -0.045163 -0.039219
10 -0.052434 0.156399 0.013068
11 0.027170 -0.001269 0.005252
12 -0.011429 0.099726 -0.012801
13 -0.111907 -0.029049 0.057271
14 0.050918 -0.033729 0.104797
15 0.043319 0.051194 -0.010802
16 -0.047019 0.043590 0.039718
17 0.023295 -0.112976 0.002406
18 0.053035 -0.002083 0.023425
19 -0.006325 0.125371 0.010474
20 -0.080062 0.022803 -0.082644
21 -0.021595 -0.210355 0.015108
22 -0.117764 0.040052 0.315499
23 0.023862 0.019439 -0.023165
24 -0.041022 -0.026952 0.076850
25 -0.031333 0.042591 -0.003903
26 0.009938 0.001917 0.058082
27 0.003208 -0.001323 0.039239
28 -0.021856 0.016683 0.018593
29 0.000902 0.012983 0.036040
30 -0.008555 0.048786 0.019333
31 -0.015841 0.023457 -0.045492
32 0.009634 -0.028515 0.025477
33 0.016172 0.022081 -0.052028
34 0.024748 0.015917 -0.063032
35 0.001722 0.035448 0.075418
36 -0.042994 -0.013377 0.024486
37 -0.011587 0.034127 -0.025074
38 0.015870 -0.000824 0.018197
39 0.059281 -0.043520 0.052516
40 -0.009841 -0.002211 -0.029600
41 -0.051962 -0.000246 0.089291
42 0.015367 -0.004051 -0.025337
43 0.014560 -0.010561 0.010935
44 0.016263 0.001684 0.034804
45 0.003646 0.015443 0.003770
46 0.013857 -0.211521 -0.005223
47 -0.010475 0.060412 0.014649
48 -0.059100 0.012204 0.077142
49 -0.005836 0.012454 0.576580
50 -0.003781 -0.080136 0.255347
51 0.004675 -0.001562 -0.001604
52 0.062162 -0.047180 0.427450
53 0.007836 0.021389 0.035298
54 -0.058532 -0.058830 0.441546
55 -0.055609 0.053437 0.560296
56 0.013296 -0.015461 0.179230
57 0.048690 0.040137 0.491809
58 -0.060294 -0.007514 -0.005092
59 0.000335 0.000961 0.199504
60 0.030322 0.052075 -0.004658
61 -0.010978 0.038603 0.129462
62 -0.012932 -0.071084 -0.047930
63 0.076728 0.011172 0.042777
64 0.006491 -0.012870 -0.016846
65 -0.057253 0.009672 0.045102
66 -0.001900 -0.022928 0.047103
67 -0.017852 -0.034726 -0.093134
68 0.000211 0.065751 -0.157062
69 -0.038938 -0.079907 -0.076812
70 -0.013084 0.061083 -0.074984
71 0.059638 -0.083145 -0.093581
72 0.018165 0.070262 -0.079267
73 0.000982 -0.001146 -0.052979
74 -0.002726 0.016691 -0.012638
75 -0.007103 0.002231 -0.034109
76 -0.000258 0.013291 0.006266
77 0.010541 0.001472 -0.038632
78 0.005983 0.015287 -0.002959
79 0.002930 0.006111 0.024512
80 0.000112 -0.012717 0.015042
81 0.004981 0.013033 -0.008259
82 0.005867 -0.013821 0.016714
83 -0.005092 0.013673 0.001338
84 -0.004025 -0.017135 0.024475
85 -0.004770 0.034687 0.100686
86 -0.002859 0.038899 0.075766
87 -0.002394 0.034266 0.091463
88 -0.003837 0.042330 0.077821
89 0.005110 0.031966 0.107430
90 0.003828 0.038148 0.081209
91 -0.008257 -0.026329 -0.101636
92 -0.000778 -0.011083 -0.108990
93 0.001584 -0.028560 -0.101381
94 0.001423 -0.007693 -0.105806
95 0.005710 -0.028466 -0.112218
96 -0.001215 -0.006085 -0.105705
97 0.000292 0.023798 0.155413
98 0.001124 0.019734 0.160206
99 0.001173 0.022896 0.152431
100 0.001101 0.020807 0.159672
101 -0.000965 0.021942 0.152542
102 -0.000724 0.020311 0.160284
103 0.001960 -0.014995 0.014276
104 0.002010 -0.021292 0.015584
105 -0.002687 -0.014806 0.015525
106 -0.001183 -0.019392 0.013946
107 0.001139 -0.013676 0.016737
108 0.000307 -0.018677 0.017265
109 0.001302 -0.170038 -0.168305
110 0.000659 -0.169447 -0.172352
111 -0.001482 -0.169119 -0.168538
112 -0.000710 -0.168789 -0.171879
113 -0.000892 -0.167951 -0.168445
114 -0.000888 -0.170498 -0.171774
115 -0.001686 0.067560 -0.202205
116 -0.001656 0.071684 -0.203627
117 0.000918 0.067288 -0.201204
118 -0.000108 0.069854 -0.204647
119 0.000455 0.065309 -0.204687
120 -0.000097 0.071050 -0.203233
121 -0.000533 0.067664 -0.341912
122 -0.000373 0.066207 -0.338663
123 -0.000022 0.068600 -0.336838
124 0.000251 0.067194 -0.335517
125 0.000420 0.067074 -0.349839
126 0.000312 0.064855 -0.350007
127 -0.000074 -0.029925 -0.205613
128 -0.000013 -0.030628 -0.207863
129 0.000031 -0.030781 -0.210565
130 -0.000040 -0.031100 -0.210034
131 0.000053 -0.028790 -0.197309
132 -0.000015 -0.029020 -0.196252
133 -0.055747 -0.001820 0.022181
----------------------------------------
Tot -0.298910 -0.254706 -1.031350
----------------------------------------
Max 0.576580
Res 0.099340 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.315499 constrained
Stress-tensor-Voigt (kbar): -19.44 -19.16 -9.85 -0.16 -0.53 0.08
(Free)E + p*V (eV/cell) -117927.8324
Target enthalpy (eV/cell) -117981.2654
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 1.816 -0.020 1.733 1.746 1.732 -0.095 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.753 1.846 -0.027 1.662 1.910 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.740 1.846 -0.026 1.643 1.897 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.746 1.866 -0.033 1.635 1.858 1.669 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.738 1.847 -0.026 1.643 1.894 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.632 1.863 1.669 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.027 1.627 1.911 1.659 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.630 1.894 1.649 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.757 1.814 -0.019 1.736 1.742 1.734 -0.095 -0.083 -0.101
0.006 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.026 1.662 1.905 1.623 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.864 -0.032 1.660 1.875 1.632 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.774 1.817 -0.024 1.750 1.749 1.742 -0.108 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.741 1.750 -0.102 -0.105 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.793 1.858 -0.040 1.748 1.755 1.744 -0.099 -0.108 -0.099
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.751 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.831 1.859 -0.046 1.783 1.748 1.771 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.801 1.858 -0.041 1.756 1.742 1.758 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.792 1.859 -0.040 1.752 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.823 1.859 -0.045 1.772 1.742 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.792 1.859 -0.040 1.752 1.750 1.740 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.828 1.861 -0.047 1.776 1.742 1.778 -0.108 -0.100 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.754 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.742 1.755 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.754 1.762 -0.102 -0.105 -0.103
0.007 0.007 0.006 0.007 0.006
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 6.831 1.854 -0.043 1.772 1.762 1.768 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.830 1.854 -0.043 1.772 1.760 1.770 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.828 1.856 -0.044 1.768 1.761 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.962 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.311 0.259 1.954 1.973 1.964 1.973 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.158 0.362 0.220 1.970 1.979 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.214
16 11.137 0.306 0.262 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.236
17 11.149 0.301 0.294 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.232 0.201
18 11.143 0.330 0.237 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.244
19 11.142 0.326 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.152 0.293 0.302 1.970 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.328 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.233 0.229
22 11.155 0.296 0.303 1.973 1.977 1.967 1.970 1.977 0.004
0.007 0.009 0.008 0.006 0.208 0.229 0.222
23 11.133 0.321 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.165 0.330 0.249 1.965 1.974 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.236
37 11.202 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.235
38 11.180 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.232
39 11.163 0.332 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.336 0.235 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.193 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.225 0.231
43 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.189 0.346 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.184 0.350 0.232 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.229 0.229 0.236
46 11.165 0.327 0.241 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.193 0.383 0.212 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
48 11.182 0.334 0.242 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 0.233
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 0.325 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 11.171 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 0.230 0.233
64 11.162 0.318 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.166 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
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 11.176 0.345 0.229 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
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.228 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 0.228 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 0.229 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 2.041 0.502 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.139 0.103 0.071 0.107 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1405 MB
siesta: ==============================
Begin CG move = 57
==============================
outcoor: Atomic coordinates (fractional):
0.46481465 0.42764276 0.38020236 1 1 O
0.48315993 0.91191401 0.37682454 1 2 O
0.98710099 0.17013089 0.37589771 1 3 O
0.98271070 0.67285714 0.37909926 1 4 O
0.64813047 0.16988626 0.37600483 1 5 O
0.65370199 0.67254596 0.37977254 1 6 O
0.81749330 0.42172881 0.37806142 1 7 O
0.81735138 0.92263666 0.37500245 1 8 O
0.16849948 0.42899201 0.37929647 1 9 O
0.15213546 0.91164773 0.37664462 1 10 O
0.31771782 0.15950399 0.37920107 1 11 O
0.31773352 0.64851069 0.37999692 1 12 O
0.65163416 0.33780266 0.36807495 2 13 Zn
0.65250601 0.83653670 0.36673464 2 14 Zn
0.98395503 0.33813333 0.36802414 2 15 Zn
0.98225521 0.83715224 0.36635997 2 16 Zn
0.31741888 0.30911647 0.36149765 2 17 Zn
0.31781374 0.82872875 0.36792984 2 18 Zn
0.48483166 0.07860139 0.36760530 2 19 Zn
0.50737114 0.59732297 0.36125218 2 20 Zn
0.15058614 0.07887271 0.36762244 2 21 Zn
0.13000176 0.60396474 0.35953149 2 22 Zn
0.81761986 0.08924424 0.36575042 2 23 Zn
0.81789358 0.58846447 0.36801323 2 24 Zn
0.64869320 0.33139306 0.32462575 1 25 O
0.65043398 0.82781293 0.32306983 1 26 O
0.98645180 0.33189295 0.32450335 1 27 O
0.98465330 0.82782548 0.32296444 1 28 O
0.31764733 0.32942633 0.32130555 1 29 O
0.31766477 0.82729974 0.32461150 1 30 O
0.48331523 0.08067383 0.32331626 1 31 O
0.48292009 0.58135890 0.32116842 1 32 O
0.15204577 0.08052803 0.32333036 1 33 O
0.15022112 0.58277190 0.31983650 1 34 O
0.81763179 0.08124968 0.32218840 1 35 O
0.81543358 0.58015574 0.32379297 1 36 O
0.81750771 0.41211519 0.31022595 2 37 Zn
0.81743577 0.91273056 0.30958340 2 38 Zn
0.14920277 0.41218666 0.30877703 2 39 Zn
0.15146504 0.91277843 0.30984936 2 40 Zn
0.48623023 0.41214837 0.30880344 2 41 Zn
0.48391386 0.91288748 0.30990484 2 42 Zn
0.64990807 0.16377017 0.30926536 2 43 Zn
0.65317877 0.66343330 0.30767349 2 44 Zn
0.31764174 0.16023260 0.30779343 2 45 Zn
0.31798044 0.66920460 0.30731637 2 46 Zn
0.98553166 0.16377419 0.30932991 2 47 Zn
0.97507996 0.66355538 0.30756690 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
0.31562087 0.50089558 0.39126707 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 -7.4173 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 -117981.1994 -117981.2223 -117981.2985 0.0215 -5.0747
Dipole moment in unit cell = -0.0000 0.0000 -7.2065 D
Electric field for dipole correction = 0.000000 -0.000000 0.001992 Ry/Bohr/e
siesta: 2 -117981.4521 -117981.1891 -117981.2650 1.1445 -5.0431
Dipole moment in unit cell = -0.0000 0.0000 -7.4078 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 3 -117981.1988 -117981.2215 -117981.2731 0.0207 -5.0766
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: 4 -117981.1984 -117981.2197 -117981.2957 0.0193 -5.0794
Dipole moment in unit cell = -0.0000 0.0000 -7.4120 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 5 -117981.1982 -117981.2162 -117981.2923 0.0165 -5.0798
Dipole moment in unit cell = -0.0000 0.0000 -7.4254 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 6 -117981.1982 -117981.2117 -117981.2876 0.0129 -5.0808
Dipole moment in unit cell = -0.0000 0.0000 -7.3850 D
Electric field for dipole correction = 0.000000 -0.000000 0.002041 Ry/Bohr/e
siesta: 7 -117981.1977 -117981.2024 -117981.2782 0.0051 -5.0885
Dipole moment in unit cell = -0.0000 0.0000 -7.4008 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 8 -117981.1977 -117981.2013 -117981.2781 0.0042 -5.0866
Dipole moment in unit cell = -0.0000 0.0000 -7.4222 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 9 -117981.1977 -117981.1987 -117981.2752 0.0041 -5.0837
Dipole moment in unit cell = -0.0000 0.0000 -7.4485 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 10 -117981.1973 -117981.1974 -117981.2735 0.0052 -5.0789
Dipole moment in unit cell = -0.0000 0.0000 -7.4401 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 11 -117981.1973 -117981.1973 -117981.2733 0.0042 -5.0797
Dipole moment in unit cell = -0.0000 0.0000 -7.4218 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 12 -117981.1973 -117981.1974 -117981.2736 0.0019 -5.0820
Dipole moment in unit cell = -0.0000 0.0000 -7.4277 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 13 -117981.1974 -117981.1971 -117981.2734 0.0019 -5.0809
Dipole moment in unit cell = -0.0000 0.0000 -7.4133 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 14 -117981.1973 -117981.1971 -117981.2731 0.0014 -5.0820
Dipole moment in unit cell = -0.0000 0.0000 -7.4125 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 15 -117981.1973 -117981.1971 -117981.2733 0.0009 -5.0821
Dipole moment in unit cell = -0.0000 0.0000 -7.4167 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 16 -117981.1973 -117981.1970 -117981.2732 0.0007 -5.0810
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: 17 -117981.1973 -117981.1970 -117981.2732 0.0003 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.4170 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1971
siesta: Atomic forces (eV/Ang):
1 -0.012714 -0.009097 0.011385
2 -0.010366 -0.001001 0.026580
3 -0.000272 -0.001907 0.000566
4 0.006227 -0.038446 -0.021939
5 -0.001844 0.012744 -0.012412
6 0.034503 0.004233 0.006534
7 0.001947 -0.030100 -0.015398
8 0.024021 0.008740 0.012845
9 -0.004627 -0.014754 -0.026979
10 -0.021839 0.044399 0.013048
11 0.001901 -0.006666 0.027528
12 -0.032126 0.063221 0.006535
13 -0.049932 -0.009445 0.004935
14 0.012963 -0.005082 0.087836
15 0.026646 0.005955 -0.004660
16 0.004444 0.008728 0.022466
17 0.013369 -0.049407 -0.018686
18 0.021120 -0.008485 0.008737
19 -0.006761 0.026622 0.000539
20 -0.012655 0.013804 -0.035040
21 -0.006025 -0.059543 -0.004322
22 -0.031481 0.006963 0.113528
23 0.003805 0.025151 0.005205
24 -0.014416 -0.030861 0.027659
25 -0.005320 0.013184 -0.009510
26 0.003694 -0.000377 0.037780
27 -0.005882 -0.009040 0.012976
28 -0.006698 0.005422 0.011629
29 0.001176 0.001039 0.028690
30 -0.006236 0.070016 0.023986
31 -0.003152 0.004436 -0.022098
32 -0.011090 -0.006128 -0.010322
33 0.010096 0.007257 -0.021465
34 0.005750 0.019035 -0.007498
35 -0.000529 0.018718 0.037757
36 -0.021140 -0.005387 0.004908
37 0.004481 0.010963 -0.004428
38 0.000962 -0.001319 0.019931
39 0.024356 -0.007649 0.005467
40 -0.006639 0.004128 -0.017367
41 -0.018289 0.005941 0.004769
42 0.008572 -0.000882 -0.018500
43 0.002053 -0.006001 0.005815
44 0.004591 0.005540 0.009103
45 0.004768 0.005033 -0.008469
46 -0.008927 0.062363 -0.002110
47 -0.006822 0.011093 0.013544
48 -0.022020 0.009725 0.033807
49 -0.006504 0.011829 0.568319
50 -0.005217 -0.074712 0.252719
51 0.004782 -0.003468 0.029236
52 0.061174 -0.048917 0.411307
53 0.007081 0.021341 0.078668
54 -0.056731 -0.060188 0.424657
55 -0.048952 0.057578 0.565858
56 0.012698 -0.018036 0.193804
57 0.041577 0.048082 0.494575
58 -0.064973 -0.012361 0.030303
59 0.000784 0.006362 0.199108
60 0.032692 0.040119 -0.001906
61 -0.010786 0.039336 0.127289
62 -0.009624 -0.062130 -0.050875
63 0.073581 0.012829 0.047821
64 0.008018 -0.015907 -0.020265
65 -0.054322 0.008756 0.052320
66 -0.007150 -0.021543 0.047914
67 -0.015844 -0.035997 -0.092915
68 -0.002100 0.061987 -0.147175
69 -0.030879 -0.081123 -0.080325
70 -0.009656 0.057327 -0.071730
71 0.049110 -0.084242 -0.095315
72 0.016956 0.069622 -0.078643
73 0.000975 -0.001135 -0.052875
74 -0.003237 0.015448 -0.011817
75 -0.006289 0.001946 -0.034799
76 0.000505 0.013548 0.004983
77 0.009714 0.001548 -0.039673
78 0.005636 0.015079 -0.004370
79 0.002731 0.006563 0.022167
80 0.000461 -0.013398 0.014742
81 0.003680 0.013556 -0.007158
82 0.005079 -0.013508 0.015772
83 -0.003661 0.013971 0.002110
84 -0.003594 -0.017176 0.024742
85 -0.004321 0.034362 0.100726
86 -0.002131 0.038979 0.076630
87 -0.002505 0.034949 0.092473
88 -0.003917 0.041787 0.078271
89 0.004781 0.031785 0.107500
90 0.003168 0.037889 0.081206
91 -0.007202 -0.026107 -0.101191
92 -0.000952 -0.010929 -0.108484
93 0.001523 -0.028523 -0.102378
94 0.001742 -0.007836 -0.105913
95 0.004713 -0.028338 -0.111539
96 -0.001360 -0.005893 -0.105570
97 0.000311 0.023550 0.155072
98 0.001146 0.019843 0.160000
99 0.001088 0.022905 0.152476
100 0.000902 0.020855 0.159555
101 -0.000874 0.021923 0.152589
102 -0.000559 0.020447 0.160210
103 0.001963 -0.015004 0.014333
104 0.001962 -0.021248 0.015584
105 -0.002518 -0.014799 0.015248
106 -0.001142 -0.019440 0.014006
107 0.000955 -0.013672 0.016418
108 0.000317 -0.018697 0.017265
109 0.001183 -0.169970 -0.168251
110 0.000607 -0.169503 -0.172198
111 -0.001364 -0.169077 -0.168467
112 -0.000662 -0.168835 -0.171718
113 -0.000885 -0.167945 -0.168440
114 -0.000881 -0.170432 -0.171740
115 -0.001566 0.067588 -0.202199
116 -0.001619 0.071655 -0.203606
117 0.000798 0.067315 -0.201194
118 -0.000125 0.069819 -0.204683
119 0.000448 0.065319 -0.204458
120 -0.000112 0.071002 -0.203245
121 -0.000500 0.067623 -0.341957
122 -0.000345 0.066220 -0.338693
123 -0.000019 0.068575 -0.336843
124 0.000247 0.067194 -0.335546
125 0.000383 0.067032 -0.349882
126 0.000294 0.064870 -0.350032
127 -0.000071 -0.029922 -0.205574
128 -0.000010 -0.030622 -0.207814
129 0.000031 -0.030772 -0.210524
130 -0.000039 -0.031090 -0.209988
131 0.000051 -0.028788 -0.197269
132 -0.000019 -0.029017 -0.196204
133 -0.043041 0.001841 0.011294
----------------------------------------
Tot -0.158772 -0.115270 -1.391287
----------------------------------------
Max 0.568319
Res 0.094033 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.113528 constrained
Stress-tensor-Voigt (kbar): -19.53 -19.18 -9.85 -0.13 -0.50 0.08
(Free)E + p*V (eV/cell) -117927.7137
Target enthalpy (eV/cell) -117981.2732
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 1.816 -0.020 1.733 1.746 1.733 -0.096 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.662 1.909 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.896 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.637 1.861 1.668 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.643 1.895 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.752 1.847 -0.027 1.626 1.911 1.659 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.631 1.893 1.650 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.756 1.814 -0.019 1.735 1.742 1.735 -0.094 -0.083 -0.101
0.006 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.026 1.663 1.906 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.862 -0.032 1.660 1.878 1.632 -0.071 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.774 1.818 -0.024 1.750 1.749 1.741 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.740 1.750 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.795 1.858 -0.040 1.749 1.755 1.745 -0.099 -0.108 -0.099
0.006 0.007 0.006 0.008 0.006
27 6.796 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.832 1.859 -0.046 1.784 1.749 1.770 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.799 1.858 -0.040 1.756 1.742 1.757 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.792 1.859 -0.040 1.751 1.752 1.740 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.825 1.859 -0.045 1.774 1.742 1.776 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.752 1.740 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.827 1.861 -0.046 1.776 1.743 1.776 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.753 1.750 -0.100 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.742 1.755 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
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 6.830 1.854 -0.042 1.772 1.762 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.362 0.222 1.970 1.979 1.970 1.980 1.962 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.309 0.260 1.954 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
15 11.157 0.361 0.220 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.137 0.306 0.262 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.236
17 11.147 0.300 0.294 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.145 0.332 0.237 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.244
19 11.142 0.326 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.151 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.328 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.154 0.295 0.304 1.972 1.977 1.967 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.133 0.320 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.329 0.250 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.390 0.209 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.226 0.235
38 11.180 0.360 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.231
39 11.163 0.332 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.377 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.228 0.232
42 11.193 0.377 0.216 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.188 0.345 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.236
46 11.165 0.327 0.241 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.194 0.383 0.212 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
48 11.183 0.337 0.241 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.230 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.177 0.344 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 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 0.230 0.228 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.228 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 0.229 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 0.200 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 2.042 0.503 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.139 0.103 0.071 0.107 0.142
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 21. Mean atomic displacement = 0.0060
* Maximum dynamic memory allocated = 1407 MB
siesta: ==============================
Begin CG move = 58
==============================
outcoor: Atomic coordinates (fractional):
0.46503046 0.42770056 0.38021388 1 1 O
0.48296062 0.91196190 0.37690491 1 2 O
0.98710587 0.16995767 0.37590718 1 3 O
0.98316328 0.67263085 0.37913061 1 4 O
0.64814324 0.16985533 0.37597278 1 5 O
0.65409397 0.67245770 0.37981116 1 6 O
0.81750407 0.42152199 0.37792988 1 7 O
0.81766042 0.92260099 0.37505577 1 8 O
0.16849449 0.42904704 0.37920084 1 9 O
0.15219721 0.91182773 0.37667489 1 10 O
0.31778715 0.15982695 0.37940290 1 11 O
0.31747367 0.64879733 0.37997300 1 12 O
0.65148882 0.33766574 0.36797455 2 13 Zn
0.65248174 0.83660336 0.36702650 2 14 Zn
0.98414257 0.33799609 0.36800699 2 15 Zn
0.98258491 0.83710976 0.36644475 2 16 Zn
0.31753730 0.30892956 0.36143109 2 17 Zn
0.31796560 0.82854823 0.36796452 2 18 Zn
0.48463515 0.07865495 0.36762606 2 19 Zn
0.50773007 0.59731298 0.36119210 2 20 Zn
0.15080586 0.07879890 0.36764093 2 21 Zn
0.12992491 0.60370293 0.35957049 2 22 Zn
0.81760154 0.08931754 0.36577609 2 23 Zn
0.81807515 0.58834446 0.36798646 2 24 Zn
0.64869646 0.33132977 0.32454721 1 25 O
0.65042487 0.82774556 0.32316923 1 26 O
0.98653151 0.33159532 0.32447691 1 27 O
0.98470821 0.82778497 0.32299792 1 28 O
0.31768630 0.32939621 0.32130415 1 29 O
0.31763670 0.82843168 0.32470969 1 30 O
0.48328696 0.08068596 0.32335356 1 31 O
0.48258114 0.58160062 0.32110148 1 32 O
0.15221042 0.08055739 0.32339030 1 33 O
0.15048317 0.58308566 0.31976338 1 34 O
0.81759004 0.08120464 0.32219706 1 35 O
0.81552069 0.58020604 0.32374289 1 36 O
0.81767708 0.41210827 0.31026982 2 37 Zn
0.81738874 0.91259131 0.30962637 2 38 Zn
0.14928384 0.41225006 0.30874036 2 39 Zn
0.15131652 0.91291359 0.30984344 2 40 Zn
0.48617884 0.41229424 0.30874029 2 41 Zn
0.48414101 0.91296971 0.30990689 2 42 Zn
0.64985412 0.16359764 0.30926159 2 43 Zn
0.65316245 0.66348306 0.30766816 2 44 Zn
0.31768696 0.16015918 0.30776685 2 45 Zn
0.31788076 0.67078692 0.30730976 2 46 Zn
0.98555099 0.16353427 0.30934259 2 47 Zn
0.97514627 0.66367122 0.30756430 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
0.31546629 0.50088500 0.39124433 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 -7.3486 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 -117981.2000 -117981.1631 -117981.2392 0.0363 -5.0848
Dipole moment in unit cell = -0.0000 0.0000 -8.9080 D
Electric field for dipole correction = 0.000000 -0.000000 0.002462 Ry/Bohr/e
siesta: 2 -117981.4508 -117981.1624 -117981.2406 0.3598 -4.8345
Dipole moment in unit cell = -0.0000 0.0000 -7.4430 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 3 -117981.2009 -117981.1643 -117981.2356 0.0356 -5.0762
Dipole moment in unit cell = -0.0000 0.0000 -7.4303 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 4 -117981.2006 -117981.1646 -117981.2401 0.0354 -5.0775
Dipole moment in unit cell = -0.0000 0.0000 -7.3934 D
Electric field for dipole correction = 0.000000 -0.000000 0.002044 Ry/Bohr/e
siesta: 5 -117981.1999 -117981.1695 -117981.2453 0.0305 -5.0822
Dipole moment in unit cell = -0.0000 0.0000 -7.4010 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 6 -117981.1999 -117981.1709 -117981.2475 0.0291 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.4470 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 7 -117981.1999 -117981.1866 -117981.2632 0.0134 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -7.4307 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 8 -117981.1997 -117981.1916 -117981.2678 0.0074 -5.0807
Dipole moment in unit cell = -0.0000 0.0000 -7.4425 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 9 -117981.1997 -117981.1932 -117981.2695 0.0058 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.4224 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 10 -117981.1997 -117981.1971 -117981.2733 0.0026 -5.0821
Dipole moment in unit cell = -0.0000 0.0000 -7.4199 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 11 -117981.1997 -117981.1975 -117981.2738 0.0024 -5.0823
Dipole moment in unit cell = -0.0000 0.0000 -7.4170 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 12 -117981.1995 -117981.1982 -117981.2746 0.0010 -5.0819
Dipole moment in unit cell = -0.0000 0.0000 -7.4162 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 13 -117981.1996 -117981.1986 -117981.2752 0.0010 -5.0818
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: 14 -117981.1997 -117981.1989 -117981.2754 0.0004 -5.0807
Dipole moment in unit cell = -0.0000 0.0000 -7.4176 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1991
siesta: Atomic forces (eV/Ang):
1 -0.060976 0.017554 0.008118
2 0.011446 0.017356 0.039270
3 0.017073 0.013847 -0.000399
4 -0.075161 -0.007261 -0.000419
5 -0.014135 0.007431 -0.004742
6 0.000318 -0.022212 0.001503
7 0.000330 -0.025387 -0.006143
8 0.009210 0.018906 0.016381
9 -0.009094 -0.030531 -0.027218
10 0.012924 0.009808 0.021531
11 -0.012908 -0.017586 0.020400
12 0.004741 -0.016631 0.024770
13 -0.028674 0.018803 0.027660
14 0.022479 0.013559 0.105037
15 0.004212 0.012776 -0.005829
16 -0.022547 -0.004512 0.039635
17 0.013300 -0.031303 0.039413
18 -0.029668 0.045029 0.020360
19 0.005671 0.016926 0.004725
20 -0.029897 0.022380 0.002939
21 -0.006010 -0.008907 0.001041
22 0.015102 -0.013595 -0.010343
23 0.011675 -0.011196 -0.011187
24 -0.004614 -0.000668 0.031772
25 -0.023068 0.025672 -0.005367
26 -0.001168 0.004486 0.050290
27 0.014466 0.013218 0.015788
28 -0.006922 0.019466 0.019487
29 0.004075 0.002432 0.004820
30 -0.000140 0.018251 0.010662
31 -0.006993 0.012305 -0.022553
32 -0.005635 0.003762 0.003527
33 0.002754 0.015827 -0.030417
34 0.007575 0.019693 0.041857
35 0.001823 0.009996 0.038911
36 -0.028333 -0.008645 0.024179
37 -0.012006 0.003529 -0.008317
38 0.004233 0.014272 0.009159
39 0.015437 0.004752 0.049147
40 -0.017646 -0.000412 -0.020744
41 -0.025419 -0.008208 0.057319
42 0.021731 -0.000287 -0.012097
43 0.006250 0.006476 0.003098
44 -0.000577 0.009458 0.016350
45 -0.001042 0.008353 -0.000915
46 0.005267 -0.132682 0.016970
47 0.000887 0.027823 0.000237
48 -0.015421 -0.003801 0.033153
49 -0.005612 0.011687 0.571335
50 -0.005605 -0.076177 0.266204
51 0.006520 -0.006511 0.014445
52 0.062829 -0.048161 0.414347
53 0.005149 0.020399 0.054614
54 -0.057974 -0.060636 0.429258
55 -0.052339 0.053384 0.563319
56 0.011616 -0.014839 0.190286
57 0.045010 0.042660 0.496488
58 -0.064999 -0.008015 0.023027
59 0.000852 0.004631 0.194939
60 0.034154 0.052038 -0.004086
61 -0.010531 0.039154 0.128814
62 -0.008333 -0.065509 -0.047236
63 0.076895 0.014342 0.044668
64 0.007445 -0.014440 -0.016340
65 -0.057859 0.011273 0.048784
66 -0.007942 -0.021200 0.054025
67 -0.017074 -0.033940 -0.095515
68 -0.001522 0.063264 -0.157379
69 -0.035389 -0.080304 -0.077175
70 -0.013834 0.054955 -0.072588
71 0.055270 -0.083728 -0.091931
72 0.020683 0.068452 -0.079772
73 0.000907 -0.001379 -0.053481
74 -0.003429 0.016068 -0.013507
75 -0.007054 0.001561 -0.033708
76 -0.000185 0.013729 0.005593
77 0.010577 0.001147 -0.038530
78 0.006485 0.015238 -0.004201
79 0.002948 0.005892 0.023134
80 0.000454 -0.012444 0.015637
81 0.004543 0.013131 -0.008308
82 0.005840 -0.012937 0.015737
83 -0.004629 0.013667 0.001375
84 -0.004363 -0.016861 0.024834
85 -0.004878 0.034774 0.100935
86 -0.002724 0.038786 0.077079
87 -0.002527 0.034922 0.091679
88 -0.004056 0.041679 0.077981
89 0.005357 0.032092 0.107655
90 0.003910 0.037744 0.081398
91 -0.007916 -0.026056 -0.101194
92 -0.001272 -0.011249 -0.109063
93 0.001637 -0.028234 -0.101536
94 0.001799 -0.007766 -0.105755
95 0.005309 -0.028366 -0.111741
96 -0.001096 -0.006185 -0.106079
97 0.000312 0.023587 0.155378
98 0.001156 0.019970 0.160141
99 0.001213 0.022824 0.152440
100 0.001055 0.020915 0.159516
101 -0.001026 0.021867 0.152609
102 -0.000743 0.020500 0.160197
103 0.001944 -0.015084 0.014172
104 0.001923 -0.021248 0.015530
105 -0.002625 -0.014834 0.015385
106 -0.001206 -0.019375 0.014080
107 0.001090 -0.013728 0.016525
108 0.000401 -0.018628 0.017306
109 0.001277 -0.169999 -0.168376
110 0.000669 -0.169499 -0.172285
111 -0.001485 -0.169108 -0.168584
112 -0.000747 -0.168846 -0.171782
113 -0.000864 -0.167986 -0.168452
114 -0.000865 -0.170507 -0.171698
115 -0.001651 0.067634 -0.202149
116 -0.001678 0.071650 -0.203614
117 0.000910 0.067366 -0.201172
118 -0.000051 0.069812 -0.204701
119 0.000431 0.065383 -0.204578
120 -0.000125 0.071004 -0.203326
121 -0.000523 0.067642 -0.341845
122 -0.000374 0.066249 -0.338591
123 -0.000024 0.068589 -0.336776
124 0.000240 0.067201 -0.335456
125 0.000416 0.067044 -0.349785
126 0.000328 0.064887 -0.349945
127 -0.000074 -0.029937 -0.205696
128 -0.000013 -0.030639 -0.207944
129 0.000030 -0.030793 -0.210646
130 -0.000039 -0.031114 -0.210117
131 0.000055 -0.028803 -0.197390
132 -0.000016 -0.029034 -0.196331
133 0.026124 0.035656 -0.024734
----------------------------------------
Tot -0.206580 -0.157328 -1.191410
----------------------------------------
Max 0.571335
Res 0.094385 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.132682 constrained
Stress-tensor-Voigt (kbar): -19.46 -19.15 -9.81 -0.12 -0.50 0.08
(Free)E + p*V (eV/cell) -117927.8812
Target enthalpy (eV/cell) -117981.2755
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 1.816 -0.020 1.732 1.746 1.731 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.752 1.846 -0.027 1.662 1.910 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.896 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.638 1.861 1.668 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.643 1.896 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.027 1.627 1.911 1.659 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.630 1.894 1.649 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.757 1.814 -0.020 1.735 1.742 1.735 -0.095 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.863 -0.032 1.660 1.875 1.633 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.817 -0.023 1.747 1.749 1.742 -0.107 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.741 1.750 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.793 1.859 -0.040 1.747 1.755 1.744 -0.099 -0.108 -0.099
0.006 0.007 0.006 0.008 0.006
27 6.796 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.832 1.859 -0.046 1.784 1.748 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.800 1.858 -0.041 1.757 1.741 1.758 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.792 1.859 -0.040 1.751 1.752 1.740 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.823 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.792 1.859 -0.040 1.752 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.774 1.743 1.776 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.753 1.749 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.755 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.754 1.762 -0.102 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.818 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
51 6.830 1.854 -0.043 1.772 1.762 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.830 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.962 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.311 0.259 1.954 1.973 1.964 1.973 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.157 0.361 0.220 1.970 1.979 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.306 0.261 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.236
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.144 0.331 0.237 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.244
19 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.153 0.294 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.155 0.294 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.132 0.320 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.329 0.250 1.965 1.974 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.235
38 11.181 0.361 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.232
39 11.163 0.333 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.193 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.189 0.346 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.236
46 11.166 0.329 0.240 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.193 0.383 0.212 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
48 11.183 0.336 0.241 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.230 0.233
64 11.162 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.343 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 11.176 0.345 0.229 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
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.228 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 0.228 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 0.229 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 2.044 0.505 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.139 0.103 0.071 0.107 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1410 MB
siesta: ==============================
Begin CG move = 59
==============================
outcoor: Atomic coordinates (fractional):
0.46499234 0.42769035 0.38021185 1 1 O
0.48299583 0.91195344 0.37689071 1 2 O
0.98710501 0.16998827 0.37590551 1 3 O
0.98308332 0.67267083 0.37912507 1 4 O
0.64814098 0.16986079 0.37597844 1 5 O
0.65402472 0.67247329 0.37980434 1 6 O
0.81750217 0.42155853 0.37795312 1 7 O
0.81760582 0.92260729 0.37504635 1 8 O
0.16849538 0.42903732 0.37921774 1 9 O
0.15218630 0.91179593 0.37666954 1 10 O
0.31777490 0.15976990 0.37936724 1 11 O
0.31751957 0.64874669 0.37997722 1 12 O
0.65151449 0.33768993 0.36799228 2 13 Zn
0.65248603 0.83659158 0.36697494 2 14 Zn
0.98410944 0.33802034 0.36801002 2 15 Zn
0.98252667 0.83711726 0.36642977 2 16 Zn
0.31751638 0.30896258 0.36144285 2 17 Zn
0.31793877 0.82858012 0.36795839 2 18 Zn
0.48466987 0.07864549 0.36762239 2 19 Zn
0.50766666 0.59731474 0.36120271 2 20 Zn
0.15076704 0.07881194 0.36763766 2 21 Zn
0.12993849 0.60374918 0.35956360 2 22 Zn
0.81760478 0.08930459 0.36577156 2 23 Zn
0.81804308 0.58836566 0.36799119 2 24 Zn
0.64869588 0.33134095 0.32456109 1 25 O
0.65042648 0.82775746 0.32315167 1 26 O
0.98651743 0.33164790 0.32448158 1 27 O
0.98469851 0.82779213 0.32299201 1 28 O
0.31767942 0.32940153 0.32130440 1 29 O
0.31764166 0.82823171 0.32469234 1 30 O
0.48329195 0.08068382 0.32334697 1 31 O
0.48264102 0.58155792 0.32111330 1 32 O
0.15218133 0.08055221 0.32337971 1 33 O
0.15043688 0.58303023 0.31977629 1 34 O
0.81759741 0.08121260 0.32219553 1 35 O
0.81550530 0.58019715 0.32375174 1 36 O
0.81764716 0.41210949 0.31026207 2 37 Zn
0.81739705 0.91261591 0.30961877 2 38 Zn
0.14926952 0.41223886 0.30874683 2 39 Zn
0.15134276 0.91288971 0.30984449 2 40 Zn
0.48618792 0.41226847 0.30875145 2 41 Zn
0.48410088 0.91295519 0.30990653 2 42 Zn
0.64986365 0.16362812 0.30926225 2 43 Zn
0.65316533 0.66347427 0.30766910 2 44 Zn
0.31767897 0.16017215 0.30777155 2 45 Zn
0.31789837 0.67050738 0.30731093 2 46 Zn
0.98554757 0.16357666 0.30934035 2 47 Zn
0.97513456 0.66365076 0.30756476 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
0.31549360 0.50088687 0.39124835 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 -7.4287 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2001 -117981.2057 -117981.2821 0.0214 -5.0804
Dipole moment in unit cell = -0.0000 0.0000 -7.1976 D
Electric field for dipole correction = 0.000000 -0.000000 0.001989 Ry/Bohr/e
siesta: 2 -117981.2085 -117981.2017 -117981.2778 0.0920 -5.0958
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: 3 -117981.1998 -117981.2053 -117981.2891 0.0196 -5.0816
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: 4 -117981.1996 -117981.2045 -117981.2811 0.0167 -5.0819
Dipole moment in unit cell = -0.0000 0.0000 -7.4323 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 5 -117981.1999 -117981.2008 -117981.2775 0.0044 -5.0792
Dipole moment in unit cell = -0.0000 0.0000 -7.4140 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 6 -117981.1997 -117981.2000 -117981.2762 0.0017 -5.0811
Dipole moment in unit cell = -0.0000 0.0000 -7.4082 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 7 -117981.1997 -117981.1999 -117981.2764 0.0020 -5.0818
Dipole moment in unit cell = -0.0000 0.0000 -7.4140 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 8 -117981.1998 -117981.1998 -117981.2763 0.0007 -5.0813
Dipole moment in unit cell = -0.0000 0.0000 -7.4169 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 9 -117981.1998 -117981.1998 -117981.2762 0.0006 -5.0809
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: 10 -117981.1998 -117981.1997 -117981.2761 0.0003 -5.0807
Dipole moment in unit cell = -0.0000 0.0000 -7.4183 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1997
siesta: Atomic forces (eV/Ang):
1 -0.053155 0.012446 0.007341
2 0.007295 0.014351 0.037938
3 0.014132 0.011599 -0.000605
4 -0.062092 -0.011788 -0.004050
5 -0.012316 0.008213 -0.006191
6 0.005661 -0.017219 0.003527
7 0.000745 -0.026344 -0.007133
8 0.011590 0.018060 0.016672
9 -0.009419 -0.029439 -0.026977
10 0.007711 0.014934 0.020465
11 -0.011133 -0.016597 0.020155
12 -0.000417 -0.003770 0.021323
13 -0.032125 0.014870 0.024156
14 0.022330 0.009072 0.102576
15 0.006018 0.010008 -0.005980
16 -0.015469 -0.004059 0.034471
17 0.009415 -0.035085 0.030026
18 -0.021458 0.038593 0.017872
19 0.004568 0.020375 0.005326
20 -0.029356 0.020936 -0.000787
21 -0.006483 -0.017516 0.000940
22 0.007944 -0.008755 0.008784
23 0.011322 -0.005470 -0.007544
24 -0.006104 -0.004671 0.029780
25 -0.020236 0.023662 -0.006109
26 -0.000580 0.003830 0.048370
27 0.011094 0.009945 0.015253
28 -0.006343 0.017358 0.018341
29 0.004023 0.001375 0.008120
30 -0.001524 0.026632 0.012416
31 -0.005872 0.011893 -0.022721
32 -0.006101 0.002707 0.000981
33 0.003138 0.015026 -0.029423
34 0.005818 0.019763 0.034597
35 0.001512 0.011372 0.039216
36 -0.026411 -0.008772 0.021343
37 -0.006678 0.005297 -0.003412
38 0.004940 0.012219 0.011176
39 0.016857 0.002303 0.041580
40 -0.014583 -0.000183 -0.019522
41 -0.027858 -0.006730 0.045148
42 0.017931 0.000790 -0.012247
43 0.004917 0.004592 0.003269
44 0.000980 0.009564 0.015066
45 0.003020 0.008404 -0.004718
46 0.003525 -0.092908 0.012141
47 0.000424 0.026000 0.001600
48 -0.016341 -0.000842 0.032349
49 -0.005647 0.011683 0.570989
50 -0.005586 -0.075783 0.264365
51 0.005953 -0.006125 0.016389
52 0.062298 -0.048385 0.414160
53 0.005648 0.020368 0.057859
54 -0.057487 -0.060705 0.428852
55 -0.051867 0.054178 0.563810
56 0.011680 -0.015604 0.190623
57 0.044468 0.043533 0.496403
58 -0.064790 -0.009034 0.024028
59 0.000908 0.005217 0.195527
60 0.033779 0.051245 -0.004111
61 -0.010562 0.039136 0.128353
62 -0.008598 -0.064745 -0.047738
63 0.076266 0.013939 0.045072
64 0.007507 -0.014815 -0.016653
65 -0.057197 0.010692 0.049181
66 -0.007721 -0.021433 0.053304
67 -0.016895 -0.034136 -0.094895
68 -0.001624 0.062818 -0.155990
69 -0.034531 -0.080356 -0.077683
70 -0.013101 0.055373 -0.072622
71 0.054157 -0.083744 -0.092282
72 0.020029 0.068649 -0.079890
73 0.000919 -0.001117 -0.053421
74 -0.003406 0.015718 -0.013084
75 -0.006901 0.001886 -0.033971
76 -0.000052 0.013380 0.005618
77 0.010427 0.001420 -0.038818
78 0.006317 0.014971 -0.004101
79 0.002961 0.006106 0.023099
80 0.000430 -0.012689 0.015211
81 0.004357 0.013230 -0.007965
82 0.005702 -0.013067 0.015540
83 -0.004474 0.013753 0.001712
84 -0.004167 -0.016920 0.024573
85 -0.004771 0.034634 0.100867
86 -0.002605 0.038888 0.077018
87 -0.002532 0.034869 0.091781
88 -0.004028 0.041830 0.078055
89 0.005251 0.031969 0.107558
90 0.003763 0.037840 0.081396
91 -0.007795 -0.026116 -0.101286
92 -0.001212 -0.011162 -0.108862
93 0.001626 -0.028327 -0.101760
94 0.001794 -0.007746 -0.105676
95 0.005210 -0.028409 -0.111831
96 -0.001153 -0.006102 -0.105890
97 0.000336 0.023617 0.155310
98 0.001158 0.019855 0.160107
99 0.001180 0.022886 0.152455
100 0.001009 0.020838 0.159510
101 -0.000992 0.021911 0.152613
102 -0.000709 0.020406 0.160201
103 0.001947 -0.015031 0.014213
104 0.001947 -0.021250 0.015533
105 -0.002612 -0.014788 0.015373
106 -0.001199 -0.019398 0.014044
107 0.001074 -0.013681 0.016506
108 0.000370 -0.018649 0.017277
109 0.001261 -0.169984 -0.168318
110 0.000654 -0.169491 -0.172256
111 -0.001461 -0.169094 -0.168523
112 -0.000728 -0.168834 -0.171751
113 -0.000868 -0.167969 -0.168423
114 -0.000870 -0.170487 -0.171687
115 -0.001636 0.067628 -0.202185
116 -0.001662 0.071636 -0.203562
117 0.000888 0.067358 -0.201199
118 -0.000067 0.069800 -0.204653
119 0.000434 0.065374 -0.204574
120 -0.000129 0.070992 -0.203254
121 -0.000518 0.067603 -0.342001
122 -0.000355 0.066217 -0.338764
123 -0.000017 0.068550 -0.336917
124 0.000246 0.067187 -0.335629
125 0.000406 0.067007 -0.349937
126 0.000323 0.064862 -0.350115
127 -0.000074 -0.029911 -0.205487
128 -0.000013 -0.030607 -0.207735
129 0.000030 -0.030768 -0.210438
130 -0.000039 -0.031081 -0.209909
131 0.000055 -0.028778 -0.197182
132 -0.000016 -0.029002 -0.196124
133 0.014525 0.030880 -0.017656
----------------------------------------
Tot -0.198517 -0.137350 -1.227423
----------------------------------------
Max 0.570989
Res 0.094083 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.102576 constrained
Stress-tensor-Voigt (kbar): -19.48 -19.16 -9.82 -0.12 -0.49 0.08
(Free)E + p*V (eV/cell) -117927.8420
Target enthalpy (eV/cell) -117981.2760
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 1.816 -0.020 1.733 1.746 1.731 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.752 1.846 -0.027 1.662 1.909 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.896 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.638 1.861 1.668 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.643 1.895 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.632 1.864 1.670 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.752 1.847 -0.027 1.627 1.911 1.659 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.630 1.894 1.650 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.757 1.814 -0.019 1.735 1.742 1.735 -0.095 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.863 -0.032 1.660 1.876 1.633 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.817 -0.023 1.747 1.749 1.742 -0.107 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.741 1.750 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.793 1.859 -0.040 1.748 1.755 1.744 -0.099 -0.108 -0.099
0.006 0.007 0.006 0.008 0.006
27 6.796 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.751 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.832 1.859 -0.046 1.784 1.749 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.800 1.858 -0.041 1.757 1.742 1.758 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.792 1.859 -0.040 1.751 1.752 1.740 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.823 1.859 -0.045 1.773 1.742 1.776 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.792 1.859 -0.040 1.751 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.776 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.753 1.749 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.755 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.754 1.762 -0.102 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.830 1.854 -0.043 1.772 1.762 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.830 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.855 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.768 1.761 1.768 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.962 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.136 0.311 0.259 1.954 1.973 1.964 1.973 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.157 0.361 0.220 1.970 1.979 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.306 0.261 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.236
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.144 0.331 0.237 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.244
19 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.152 0.293 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.155 0.295 0.304 1.972 1.977 1.967 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.132 0.320 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.329 0.250 1.965 1.974 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.390 0.209 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.235
38 11.180 0.361 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.225 0.232
39 11.163 0.333 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.193 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.189 0.346 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.236
46 11.166 0.328 0.240 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.193 0.383 0.212 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
48 11.183 0.336 0.241 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.230 0.233
64 11.162 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.317 0.244 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 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 0.230 0.228 0.231
71 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 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 0.230 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.228 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 0.228 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 0.229 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 2.044 0.504 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.139 0.103 0.071 0.107 0.142
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 22. Mean atomic displacement = 0.0049
* Maximum dynamic memory allocated = 1412 MB
siesta: ==============================
Begin CG move = 60
==============================
outcoor: Atomic coordinates (fractional):
0.46465562 0.42781581 0.38023111 1 1 O
0.48294652 0.91208753 0.37700199 1 2 O
0.98722958 0.16997735 0.37590979 1 3 O
0.98280286 0.67245543 0.37913567 1 4 O
0.64804200 0.16990469 0.37594963 1 5 O
0.65429419 0.67229506 0.37983222 1 6 O
0.81751465 0.42124541 0.37786664 1 7 O
0.81787971 0.92272204 0.37510538 1 8 O
0.16841138 0.42884851 0.37911695 1 9 O
0.15228753 0.91200876 0.37672221 1 10 O
0.31771796 0.15982781 0.37951595 1 11 O
0.31736969 0.64887991 0.38000087 1 12 O
0.65115574 0.33772386 0.36797780 2 13 Zn
0.65266486 0.83669683 0.36731778 2 14 Zn
0.98426689 0.33801779 0.36798995 2 15 Zn
0.98257893 0.83706304 0.36653750 2 16 Zn
0.31766420 0.30859543 0.36145764 2 17 Zn
0.31783929 0.82876661 0.36800902 2 18 Zn
0.48459862 0.07882776 0.36764334 2 19 Zn
0.50761566 0.59746541 0.36116752 2 20 Zn
0.15083485 0.07863962 0.36764970 2 21 Zn
0.12996370 0.60353643 0.35960085 2 22 Zn
0.81769207 0.08930502 0.36577288 2 23 Zn
0.81809268 0.58826323 0.36802796 2 24 Zn
0.64852327 0.33148197 0.32450624 1 25 O
0.65041634 0.82774813 0.32329181 1 26 O
0.98665794 0.33155459 0.32449324 1 27 O
0.98467474 0.82789891 0.32304278 1 28 O
0.31773603 0.32939484 0.32131775 1 29 O
0.31761272 0.82906778 0.32476923 1 30 O
0.48322541 0.08077944 0.32332843 1 31 O
0.48239761 0.58171421 0.32107732 1 32 O
0.15230107 0.08068091 0.32336224 1 33 O
0.15063456 0.58335441 0.31979535 1 34 O
0.81758694 0.08127214 0.32226866 1 35 O
0.81532667 0.58015998 0.32376069 1 36 O
0.81768495 0.41214514 0.31028083 2 37 Zn
0.81741316 0.91262873 0.30966242 2 38 Zn
0.14946047 0.41229174 0.30879856 2 39 Zn
0.15113344 0.91296443 0.30980718 2 40 Zn
0.48591885 0.41230034 0.30879448 2 41 Zn
0.48438333 0.91300738 0.30988637 2 42 Zn
0.64987566 0.16356527 0.30926582 2 43 Zn
0.65316459 0.66357368 0.30769232 2 44 Zn
0.31773047 0.16019356 0.30774838 2 45 Zn
0.31787264 0.67070457 0.30732834 2 46 Zn
0.98556211 0.16363570 0.30935027 2 47 Zn
0.97503102 0.66370968 0.30761959 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
0.31553179 0.50111145 0.39120482 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 -7.3681 D
Electric field for dipole correction = 0.000000 -0.000000 0.002037 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2032 -117981.1711 -117981.2474 0.0232 -5.0809
Dipole moment in unit cell = -0.0000 0.0000 -8.1627 D
Electric field for dipole correction = 0.000000 -0.000000 0.002256 Ry/Bohr/e
siesta: 2 -117981.3997 -117981.1789 -117981.2568 0.4024 -4.9305
Dipole moment in unit cell = -0.0000 0.0000 -7.4139 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 3 -117981.2038 -117981.1725 -117981.2471 0.0095 -5.0772
Dipole moment in unit cell = -0.0000 0.0000 -7.4057 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 4 -117981.2035 -117981.1726 -117981.2487 0.0066 -5.0780
Dipole moment in unit cell = -0.0000 0.0000 -7.3925 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 5 -117981.2033 -117981.1766 -117981.2529 0.0055 -5.0798
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: 6 -117981.2032 -117981.1808 -117981.2574 0.0043 -5.0803
Dipole moment in unit cell = -0.0000 0.0000 -7.4186 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 7 -117981.2030 -117981.1881 -117981.2647 0.0057 -5.0786
Dipole moment in unit cell = -0.0000 0.0000 -7.4138 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 8 -117981.2028 -117981.1938 -117981.2702 0.0024 -5.0797
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: 9 -117981.2027 -117981.1942 -117981.2708 0.0024 -5.0797
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: 10 -117981.2027 -117981.1979 -117981.2746 0.0011 -5.0798
Dipole moment in unit cell = -0.0000 0.0000 -7.4088 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 11 -117981.2027 -117981.1995 -117981.2762 0.0011 -5.0800
Dipole moment in unit cell = -0.0000 0.0000 -7.4102 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 12 -117981.2027 -117981.2003 -117981.2770 0.0011 -5.0798
Dipole moment in unit cell = -0.0000 0.0000 -7.4067 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 13 -117981.2027 -117981.2019 -117981.2785 0.0004 -5.0801
Dipole moment in unit cell = -0.0000 0.0000 -7.4060 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2020
siesta: Atomic forces (eV/Ang):
1 0.012324 -0.010066 -0.016672
2 0.006485 0.019934 0.046177
3 0.012999 0.009526 -0.002419
4 -0.007398 0.006657 -0.003713
5 0.007709 0.008375 -0.000643
6 -0.047635 -0.029762 0.004450
7 -0.018474 -0.001716 0.001725
8 0.002004 0.021588 0.036876
9 0.060201 0.028932 -0.007081
10 -0.025144 -0.028474 0.035595
11 -0.012500 -0.039954 0.023647
12 0.009955 0.024531 0.011215
13 0.007960 0.011931 0.017639
14 0.007604 0.006941 0.032427
15 -0.003153 -0.005839 0.002466
16 0.004182 -0.001245 0.050268
17 -0.012049 0.021937 0.022117
18 0.016147 0.006641 -0.001863
19 -0.010280 -0.030429 -0.005487
20 -0.003498 0.024634 0.013201
21 -0.004566 0.060514 -0.012164
22 -0.026494 -0.003576 -0.002436
23 -0.004881 0.015278 0.002848
24 -0.023017 -0.029289 0.006221
25 -0.008022 0.010619 0.010074
26 0.005701 0.008761 0.048194
27 0.004361 0.029508 0.002418
28 -0.003229 0.007234 0.023651
29 -0.008676 -0.009723 0.025031
30 0.002864 -0.078857 -0.025310
31 0.003472 0.008215 -0.008041
32 0.017855 -0.003273 0.020724
33 -0.010783 0.007910 -0.019359
34 -0.020214 -0.004677 0.030407
35 0.008400 0.009050 0.009733
36 -0.012490 -0.005200 0.022585
37 -0.010107 -0.020365 -0.009957
38 -0.016338 0.004520 0.007187
39 -0.010969 0.018564 0.001002
40 0.004568 -0.003555 0.000359
41 0.005220 0.007658 -0.001895
42 0.000768 -0.008463 0.005094
43 0.007085 0.018976 0.004100
44 -0.004416 0.022729 0.013359
45 -0.006690 0.005513 0.002277
46 0.003704 -0.030309 0.022677
47 -0.007122 0.009992 -0.001193
48 -0.003968 0.000335 0.009211
49 -0.003618 0.010708 0.573628
50 -0.006473 -0.074673 0.281214
51 0.006931 -0.006095 0.037591
52 0.061239 -0.047775 0.405385
53 0.002875 0.020681 0.068516
54 -0.055644 -0.060762 0.425590
55 -0.050541 0.050183 0.564530
56 0.011170 -0.012079 0.199197
57 0.043429 0.041143 0.499100
58 -0.065683 -0.007532 0.044139
59 0.000854 0.004636 0.187189
60 0.033530 0.057448 0.005114
61 -0.010775 0.039513 0.128184
62 -0.007085 -0.065177 -0.044122
63 0.077402 0.016504 0.044311
64 0.008288 -0.018134 -0.012946
65 -0.058032 0.013325 0.048687
66 -0.010007 -0.022124 0.057013
67 -0.015377 -0.030380 -0.094341
68 -0.001378 0.060372 -0.156690
69 -0.034265 -0.077755 -0.074338
70 -0.015840 0.051145 -0.072414
71 0.052269 -0.080796 -0.086497
72 0.022711 0.066224 -0.080911
73 0.000983 -0.001634 -0.053778
74 -0.003542 0.016214 -0.014411
75 -0.007074 0.001074 -0.033381
76 -0.000223 0.014419 0.004414
77 0.010537 0.000765 -0.038117
78 0.006586 0.015504 -0.005148
79 0.002573 0.005357 0.021604
80 0.000451 -0.011967 0.016291
81 0.004538 0.012811 -0.008972
82 0.005932 -0.012419 0.015610
83 -0.004323 0.013232 0.000287
84 -0.004391 -0.016428 0.024847
85 -0.005136 0.035302 0.100950
86 -0.002677 0.038282 0.077623
87 -0.002484 0.035796 0.091713
88 -0.004029 0.040860 0.078167
89 0.005578 0.032718 0.107786
90 0.003837 0.037153 0.081683
91 -0.007718 -0.026088 -0.100692
92 -0.001524 -0.011319 -0.109368
93 0.001522 -0.028212 -0.101109
94 0.001835 -0.007652 -0.105815
95 0.005230 -0.028419 -0.110899
96 -0.000888 -0.006218 -0.106416
97 0.000316 0.023360 0.155289
98 0.001154 0.020156 0.160028
99 0.001245 0.022663 0.152381
100 0.001034 0.021040 0.159345
101 -0.001040 0.021665 0.152528
102 -0.000731 0.020653 0.160004
103 0.001977 -0.015075 0.013900
104 0.001937 -0.021259 0.015505
105 -0.002625 -0.014776 0.015078
106 -0.001215 -0.019379 0.014182
107 0.001065 -0.013693 0.016199
108 0.000430 -0.018624 0.017399
109 0.001287 -0.169899 -0.168419
110 0.000690 -0.169613 -0.172188
111 -0.001497 -0.169008 -0.168630
112 -0.000760 -0.168974 -0.171692
113 -0.000864 -0.167945 -0.168470
114 -0.000870 -0.170607 -0.171625
115 -0.001641 0.067762 -0.202104
116 -0.001709 0.071542 -0.203635
117 0.000899 0.067499 -0.201107
118 -0.000018 0.069706 -0.204729
119 0.000427 0.065530 -0.204499
120 -0.000128 0.070892 -0.203385
121 -0.000532 0.067542 -0.342094
122 -0.000373 0.066257 -0.338842
123 -0.000019 0.068500 -0.336999
124 0.000244 0.067216 -0.335707
125 0.000419 0.066946 -0.350030
126 0.000327 0.064905 -0.350178
127 -0.000078 -0.029902 -0.205410
128 -0.000014 -0.030593 -0.207656
129 0.000029 -0.030760 -0.210360
130 -0.000039 -0.031071 -0.209830
131 0.000059 -0.028769 -0.197105
132 -0.000016 -0.028987 -0.196044
133 -0.076485 -0.034188 -0.008413
----------------------------------------
Tot -0.196082 -0.219329 -1.270592
----------------------------------------
Max 0.573628
Res 0.094056 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.078857 constrained
Stress-tensor-Voigt (kbar): -19.50 -19.13 -9.68 -0.08 -0.44 0.09
(Free)E + p*V (eV/cell) -117928.0005
Target enthalpy (eV/cell) -117981.2786
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 1.816 -0.020 1.733 1.746 1.733 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.752 1.846 -0.027 1.662 1.909 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.643 1.895 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.865 -0.033 1.638 1.862 1.668 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.643 1.896 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.749 1.864 -0.033 1.633 1.866 1.670 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.027 1.627 1.912 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.025 1.631 1.896 1.650 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.756 1.814 -0.019 1.734 1.743 1.734 -0.094 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.751 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.746 1.864 -0.032 1.660 1.874 1.633 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.773 1.817 -0.023 1.748 1.749 1.741 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.791 1.859 -0.040 1.746 1.754 1.743 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.751 1.755 1.746 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.833 1.859 -0.046 1.784 1.749 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.792 1.859 -0.040 1.752 1.752 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.825 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.755 1.752 1.749 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.793 1.859 -0.040 1.741 1.756 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.754 1.762 -0.102 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
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 6.830 1.854 -0.042 1.772 1.762 1.768 -0.106 -0.105 -0.106
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 6.830 1.854 -0.042 1.771 1.761 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.161 0.362 0.221 1.970 1.979 1.970 1.980 1.962 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.136 0.312 0.258 1.954 1.974 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.156 0.359 0.220 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.307 0.261 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.143 0.331 0.237 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.153 0.295 0.301 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.234 0.234 0.229
22 11.155 0.294 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.328 0.250 1.965 1.974 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.235
38 11.182 0.362 0.222 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.232
39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.165 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.228 0.231
42 11.193 0.377 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.189 0.346 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.348 0.233 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.237
46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
47 11.194 0.383 0.212 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
48 11.183 0.338 0.240 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.230 0.233
64 11.162 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.343 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 11.176 0.345 0.229 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
70 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 0.230 0.229 0.231
71 11.176 0.344 0.229 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 0.342 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.228 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 0.228 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 0.229 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 2.044 0.504 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.139 0.103 0.071 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1413 MB
siesta: ==============================
Begin CG move = 61
==============================
outcoor: Atomic coordinates (fractional):
0.46411687 0.42801655 0.38026194 1 1 O
0.48286760 0.91230209 0.37718004 1 2 O
0.98742890 0.16995987 0.37591663 1 3 O
0.98235412 0.67211079 0.37915263 1 4 O
0.64788363 0.16997494 0.37590352 1 5 O
0.65472535 0.67200989 0.37987684 1 6 O
0.81753463 0.42074444 0.37772829 1 7 O
0.81831792 0.92290565 0.37519983 1 8 O
0.16827697 0.42854643 0.37895568 1 9 O
0.15244951 0.91234928 0.37680647 1 10 O
0.31762685 0.15992046 0.37975388 1 11 O
0.31712987 0.64909307 0.38003870 1 12 O
0.65058174 0.33777815 0.36795464 2 13 Zn
0.65295099 0.83686523 0.36786633 2 14 Zn
0.98451882 0.33801371 0.36795785 2 15 Zn
0.98266256 0.83697630 0.36670986 2 16 Zn
0.31790072 0.30800798 0.36148131 2 17 Zn
0.31768012 0.82906499 0.36809003 2 18 Zn
0.48448462 0.07911938 0.36767687 2 19 Zn
0.50753406 0.59770648 0.36111122 2 20 Zn
0.15094334 0.07836391 0.36766897 2 21 Zn
0.13000405 0.60319602 0.35966045 2 22 Zn
0.81783173 0.08930571 0.36577500 2 23 Zn
0.81817205 0.58809934 0.36808678 2 24 Zn
0.64824710 0.33170759 0.32441849 1 25 O
0.65040013 0.82773320 0.32351605 1 26 O
0.98688276 0.33140529 0.32451190 1 27 O
0.98463672 0.82806976 0.32312402 1 28 O
0.31782662 0.32938413 0.32133910 1 29 O
0.31756642 0.83040549 0.32489225 1 30 O
0.48311896 0.08093243 0.32329875 1 31 O
0.48200815 0.58196427 0.32101976 1 32 O
0.15249266 0.08088684 0.32333430 1 33 O
0.15095085 0.58387309 0.31982583 1 34 O
0.81757019 0.08136740 0.32238568 1 35 O
0.81504087 0.58010050 0.32377502 1 36 O
0.81774540 0.41220218 0.31031084 2 37 Zn
0.81743893 0.91264925 0.30973224 2 38 Zn
0.14976599 0.41237635 0.30888132 2 39 Zn
0.15079852 0.91308398 0.30974749 2 40 Zn
0.48548834 0.41235135 0.30886333 2 41 Zn
0.48483525 0.91309090 0.30985411 2 42 Zn
0.64989487 0.16346472 0.30927153 2 43 Zn
0.65316340 0.66373275 0.30772947 2 44 Zn
0.31781286 0.16022781 0.30771130 2 45 Zn
0.31783147 0.67102007 0.30735620 2 46 Zn
0.98558536 0.16373017 0.30936615 2 47 Zn
0.97486535 0.66380397 0.30770733 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
0.31559289 0.50147077 0.39113518 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 -7.3089 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 -117981.1967 -117981.1448 -117981.2214 0.0399 -5.0809
Dipole moment in unit cell = -0.0000 0.0000 -9.0936 D
Electric field for dipole correction = 0.000000 -0.000000 0.002513 Ry/Bohr/e
siesta: 2 -117981.7617 -117981.1279 -117981.2074 0.8168 -4.7088
Dipole moment in unit cell = -0.0000 0.0000 -7.3977 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 3 -117981.1969 -117981.1463 -117981.2161 0.0116 -5.0737
Dipole moment in unit cell = -0.0000 0.0000 -7.3922 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 4 -117981.1968 -117981.1469 -117981.2232 0.0115 -5.0743
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: 5 -117981.1960 -117981.1525 -117981.2290 0.0103 -5.0781
Dipole moment in unit cell = -0.0000 0.0000 -7.3978 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 6 -117981.1958 -117981.1639 -117981.2410 0.0074 -5.0757
Dipole moment in unit cell = -0.0000 0.0000 -7.4037 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 7 -117981.1958 -117981.1679 -117981.2445 0.0075 -5.0756
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 -117981.1954 -117981.1802 -117981.2568 0.0038 -5.0773
Dipole moment in unit cell = -0.0000 0.0000 -7.4012 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 9 -117981.1951 -117981.1842 -117981.2612 0.0083 -5.0773
Dipole moment in unit cell = -0.0000 0.0000 -7.4002 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 10 -117981.1953 -117981.1879 -117981.2652 0.0022 -5.0776
Dipole moment in unit cell = -0.0000 0.0000 -7.3903 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 11 -117981.1951 -117981.1899 -117981.2669 0.0030 -5.0784
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: 12 -117981.1951 -117981.1911 -117981.2683 0.0017 -5.0780
Dipole moment in unit cell = -0.0000 0.0000 -7.3887 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 13 -117981.1952 -117981.1937 -117981.2709 0.0006 -5.0781
Dipole moment in unit cell = -0.0000 0.0000 -7.3884 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 14 -117981.1952 -117981.1938 -117981.2709 0.0006 -5.0781
Dipole moment in unit cell = -0.0000 0.0000 -7.3887 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 15 -117981.1953 -117981.1945 -117981.2716 0.0009 -5.0779
Dipole moment in unit cell = -0.0000 0.0000 -7.3893 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 16 -117981.1952 -117981.1947 -117981.2718 0.0005 -5.0777
Dipole moment in unit cell = -0.0000 0.0000 -7.3897 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 17 -117981.1952 -117981.1948 -117981.2719 0.0002 -5.0776
Dipole moment in unit cell = -0.0000 0.0000 -7.3897 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1952
siesta: Atomic forces (eV/Ang):
1 0.123829 -0.048209 -0.056093
2 0.006111 0.026117 0.061753
3 0.012426 0.007526 -0.005706
4 0.082892 0.039579 -0.002699
5 0.042536 0.008948 0.007983
6 -0.137732 -0.045915 0.007288
7 -0.049389 0.038118 0.012124
8 -0.016151 0.027202 0.071883
9 0.158331 0.106575 0.024319
10 -0.079966 -0.103954 0.062583
11 -0.016894 -0.079168 0.014102
12 0.027672 0.067444 -0.004351
13 0.070412 0.009896 0.006868
14 -0.038746 -0.008600 -0.171121
15 -0.013810 -0.031904 0.012259
16 0.037506 -0.004940 0.093660
17 -0.047688 0.078227 0.016500
18 0.068236 -0.020409 -0.033825
19 -0.031503 -0.116243 -0.018696
20 0.038025 0.022306 0.036003
21 -0.000472 0.180178 -0.030249
22 -0.083908 0.008463 -0.033784
23 -0.031747 0.041417 0.018520
24 -0.047932 -0.068388 -0.033929
25 0.010357 -0.009690 0.039415
26 0.012905 0.014606 0.036057
27 -0.006737 0.062877 -0.019524
28 0.003616 -0.007359 0.031871
29 -0.028901 -0.030734 0.054417
30 0.010883 -0.242498 -0.084925
31 0.020087 0.004672 0.015872
32 0.055964 -0.010375 0.054315
33 -0.034374 -0.000815 -0.002655
34 -0.065669 -0.042713 0.027161
35 0.017893 0.006788 -0.037000
36 0.010894 -0.001001 0.024806
37 -0.010185 -0.040265 -0.015442
38 -0.049093 -0.004217 0.001441
39 -0.047094 0.046056 -0.026239
40 0.042256 -0.009085 0.030104
41 0.055603 0.030616 -0.051986
42 -0.030905 -0.029373 0.042122
43 0.011264 0.048489 0.007863
44 -0.012249 0.040669 0.006371
45 -0.016736 0.003954 -0.001595
46 0.006522 0.046926 0.026570
47 -0.015168 -0.018040 -0.009822
48 0.014602 0.004396 -0.026665
49 0.000311 0.008640 0.577783
50 -0.008463 -0.072347 0.309810
51 0.008207 -0.006393 0.071901
52 0.059324 -0.046803 0.390697
53 -0.001886 0.020634 0.084413
54 -0.051971 -0.061485 0.420788
55 -0.048223 0.043732 0.565826
56 0.009987 -0.005967 0.213293
57 0.041515 0.037184 0.504033
58 -0.066983 -0.005681 0.076309
59 0.000714 0.004377 0.172834
60 0.033280 0.069164 0.019661
61 -0.011036 0.040135 0.127020
62 -0.004688 -0.065682 -0.038369
63 0.079192 0.020378 0.043140
64 0.009473 -0.023577 -0.006472
65 -0.059393 0.017178 0.047902
66 -0.013478 -0.023320 0.062966
67 -0.012947 -0.023992 -0.093394
68 -0.001171 0.055959 -0.158419
69 -0.034032 -0.073126 -0.069401
70 -0.020043 0.044153 -0.072567
71 0.049405 -0.075632 -0.076722
72 0.027045 0.062084 -0.083723
73 0.001110 -0.001794 -0.054734
74 -0.003907 0.016325 -0.016816
75 -0.007736 0.000421 -0.032599
76 -0.000482 0.015427 0.002316
77 0.011069 0.000208 -0.037189
78 0.007152 0.015917 -0.007195
79 0.002198 0.003960 0.019316
80 0.000559 -0.010584 0.017448
81 0.004855 0.011907 -0.010659
82 0.006502 -0.011221 0.014938
83 -0.004231 0.012275 -0.001852
84 -0.004956 -0.015555 0.024482
85 -0.005691 0.036146 0.101252
86 -0.002863 0.037458 0.079231
87 -0.002465 0.037156 0.091445
88 -0.004006 0.039573 0.078803
89 0.006114 0.033715 0.108245
90 0.003992 0.036216 0.082647
91 -0.007607 -0.026042 -0.099608
92 -0.002103 -0.011540 -0.109916
93 0.001373 -0.028094 -0.099987
94 0.001937 -0.007550 -0.105481
95 0.005260 -0.028436 -0.109454
96 -0.000420 -0.006348 -0.106938
97 0.000324 0.023072 0.155323
98 0.001154 0.020431 0.159831
99 0.001361 0.022473 0.152307
100 0.001089 0.021201 0.158974
101 -0.001172 0.021461 0.152433
102 -0.000773 0.020831 0.159653
103 0.001975 -0.015051 0.013439
104 0.001948 -0.021197 0.015439
105 -0.002650 -0.014753 0.014646
106 -0.001306 -0.019314 0.014368
107 0.001080 -0.013653 0.015736
108 0.000566 -0.018555 0.017591
109 0.001331 -0.169754 -0.168468
110 0.000742 -0.169781 -0.171957
111 -0.001548 -0.168872 -0.168680
112 -0.000819 -0.169161 -0.171449
113 -0.000856 -0.167886 -0.168358
114 -0.000867 -0.170756 -0.171351
115 -0.001651 0.067984 -0.201985
116 -0.001790 0.071331 -0.203529
117 0.000918 0.067722 -0.200974
118 0.000062 0.069487 -0.204639
119 0.000417 0.065780 -0.204388
120 -0.000130 0.070668 -0.203408
121 -0.000549 0.067467 -0.342094
122 -0.000394 0.066337 -0.338887
123 -0.000015 0.068421 -0.336995
124 0.000235 0.067270 -0.335791
125 0.000435 0.066883 -0.350025
126 0.000342 0.064995 -0.350233
127 -0.000080 -0.029905 -0.205364
128 -0.000014 -0.030578 -0.207615
129 0.000028 -0.030767 -0.210316
130 -0.000038 -0.031063 -0.209794
131 0.000063 -0.028772 -0.197061
132 -0.000017 -0.028973 -0.196004
133 -0.223279 -0.136190 0.006866
----------------------------------------
Tot -0.206312 -0.403865 -1.387825
----------------------------------------
Max 0.577783
Res 0.099563 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.242498 constrained
Stress-tensor-Voigt (kbar): -19.55 -19.07 -9.53 -0.02 -0.35 0.10
(Free)E + p*V (eV/cell) -117928.1763
Target enthalpy (eV/cell) -117981.2723
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 1.816 -0.020 1.733 1.746 1.737 -0.096 -0.084 -0.102
0.007 0.005 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.661 1.909 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.737 1.847 -0.026 1.643 1.894 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.640 1.864 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.740 1.846 -0.026 1.643 1.896 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.750 1.863 -0.033 1.634 1.868 1.670 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.753 1.846 -0.027 1.628 1.912 1.657 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.742 1.846 -0.026 1.631 1.899 1.650 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.755 1.814 -0.019 1.733 1.744 1.733 -0.094 -0.083 -0.100
0.006 0.004 0.003 0.006 0.008
10 6.752 1.845 -0.027 1.662 1.907 1.626 -0.078 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.745 1.865 -0.033 1.660 1.870 1.633 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.774 1.818 -0.024 1.749 1.749 1.741 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.759 1.742 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.787 1.859 -0.039 1.744 1.752 1.741 -0.098 -0.107 -0.098
0.006 0.007 0.006 0.007 0.006
27 6.797 1.858 -0.040 1.758 1.744 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.750 1.755 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.834 1.859 -0.047 1.785 1.750 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.758 1.737 1.755 -0.100 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.792 1.859 -0.040 1.752 1.751 1.738 -0.099 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.753 1.750 1.738 -0.099 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.825 1.861 -0.046 1.774 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.755 1.751 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.793 1.859 -0.040 1.741 1.757 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.813 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103
0.007 0.007 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
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 6.829 1.854 -0.042 1.771 1.761 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.759 -0.102 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.763 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 1.764 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 1.765 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 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.161 0.363 0.221 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.136 0.315 0.257 1.953 1.975 1.964 1.974 1.948 0.011
0.009 0.011 0.010 0.011 0.230 0.236 0.233
15 11.155 0.357 0.221 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.308 0.260 1.955 1.974 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.149 0.300 0.296 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.143 0.330 0.237 1.957 1.981 1.968 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.145 0.328 0.247 1.950 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.153 0.297 0.300 1.971 1.978 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.219
21 11.143 0.327 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.234 0.234 0.229
22 11.155 0.294 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.222
23 11.131 0.318 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.161 0.327 0.251 1.964 1.975 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.391 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.184 0.365 0.221 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.232
39 11.165 0.336 0.234 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.191 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.235 0.225 0.231
41 11.165 0.333 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.228 0.231
42 11.194 0.378 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.236 0.225 0.232
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.190 0.347 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.233
45 11.182 0.346 0.234 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.237
46 11.168 0.333 0.238 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
47 11.194 0.383 0.212 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.185 0.340 0.239 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.343 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 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.230
70 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 0.230 0.229 0.231
71 11.176 0.345 0.229 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 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 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 0.244 1.975 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.006 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 0.229 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 0.503 0.035 0.201 0.233 0.209 0.115 0.073 0.113
0.139 0.104 0.070 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1414 MB
siesta: ==============================
Begin CG move = 62
==============================
outcoor: Atomic coordinates (fractional):
0.46463717 0.42782269 0.38023217 1 1 O
0.48294381 0.91209488 0.37700809 1 2 O
0.98723641 0.16997675 0.37591002 1 3 O
0.98278750 0.67244363 0.37913625 1 4 O
0.64803658 0.16990710 0.37594805 1 5 O
0.65430896 0.67228530 0.37983375 1 6 O
0.81751534 0.42122826 0.37786191 1 7 O
0.81789471 0.92272833 0.37510862 1 8 O
0.16840677 0.42883817 0.37911142 1 9 O
0.15229308 0.91202042 0.37672509 1 10 O
0.31771484 0.15983098 0.37952410 1 11 O
0.31736148 0.64888721 0.38000216 1 12 O
0.65113609 0.33772572 0.36797701 2 13 Zn
0.65267466 0.83670260 0.36733657 2 14 Zn
0.98427552 0.33801765 0.36798885 2 15 Zn
0.98258180 0.83706007 0.36654340 2 16 Zn
0.31767230 0.30857531 0.36145845 2 17 Zn
0.31783384 0.82877683 0.36801180 2 18 Zn
0.48459472 0.07883774 0.36764449 2 19 Zn
0.50761287 0.59747367 0.36116559 2 20 Zn
0.15083857 0.07863018 0.36765036 2 21 Zn
0.12996509 0.60352477 0.35960289 2 22 Zn
0.81769685 0.08930505 0.36577295 2 23 Zn
0.81809540 0.58825762 0.36802997 2 24 Zn
0.64851382 0.33148969 0.32450324 1 25 O
0.65041579 0.82774762 0.32329949 1 26 O
0.98666564 0.33154948 0.32449388 1 27 O
0.98467344 0.82790476 0.32304557 1 28 O
0.31773913 0.32939447 0.32131848 1 29 O
0.31761113 0.82911358 0.32477344 1 30 O
0.48322177 0.08078468 0.32332741 1 31 O
0.48238427 0.58172277 0.32107535 1 32 O
0.15230763 0.08068796 0.32336129 1 33 O
0.15064539 0.58337217 0.31979639 1 34 O
0.81758637 0.08127540 0.32227267 1 35 O
0.81531689 0.58015794 0.32376119 1 36 O
0.81768702 0.41214709 0.31028186 2 37 Zn
0.81741404 0.91262943 0.30966481 2 38 Zn
0.14947093 0.41229464 0.30880139 2 39 Zn
0.15112197 0.91296852 0.30980514 2 40 Zn
0.48590411 0.41230209 0.30879684 2 41 Zn
0.48439881 0.91301024 0.30988526 2 42 Zn
0.64987631 0.16356183 0.30926602 2 43 Zn
0.65316455 0.66357913 0.30769359 2 44 Zn
0.31773329 0.16019473 0.30774711 2 45 Zn
0.31787123 0.67071537 0.30732929 2 46 Zn
0.98556290 0.16363893 0.30935082 2 47 Zn
0.97502534 0.66371291 0.30762260 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
0.31553388 0.50112375 0.39120244 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 -7.4547 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2063 -117981.2503 -117981.3274 0.0269 -5.0783
Dipole moment in unit cell = -0.0000 0.0000 -6.5640 D
Electric field for dipole correction = 0.000000 -0.000000 0.001814 Ry/Bohr/e
siesta: 2 -117981.8885 -117981.1883 -117981.2634 1.4642 -5.0340
Dipole moment in unit cell = -0.0000 0.0000 -7.4205 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 3 -117981.2042 -117981.2487 -117981.2845 0.0236 -5.0817
Dipole moment in unit cell = -0.0000 0.0000 -7.4043 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 4 -117981.2033 -117981.2471 -117981.3236 0.0227 -5.0829
Dipole moment in unit cell = -0.0000 0.0000 -7.4455 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 5 -117981.2036 -117981.2425 -117981.3197 0.0206 -5.0779
Dipole moment in unit cell = -0.0000 0.0000 -7.4296 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 6 -117981.2030 -117981.2319 -117981.3080 0.0273 -5.0772
Dipole moment in unit cell = -0.0000 0.0000 -7.3723 D
Electric field for dipole correction = 0.000000 -0.000000 0.002038 Ry/Bohr/e
siesta: 7 -117981.2035 -117981.2136 -117981.2905 0.0116 -5.0809
Dipole moment in unit cell = -0.0000 0.0000 -7.3758 D
Electric field for dipole correction = 0.000000 -0.000000 0.002039 Ry/Bohr/e
siesta: 8 -117981.2033 -117981.2134 -117981.2905 0.0089 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.3882 D
Electric field for dipole correction = 0.000000 -0.000000 0.002042 Ry/Bohr/e
siesta: 9 -117981.2035 -117981.2065 -117981.2836 0.0068 -5.0799
Dipole moment in unit cell = -0.0000 0.0000 -7.3911 D
Electric field for dipole correction = 0.000000 -0.000000 0.002043 Ry/Bohr/e
siesta: 10 -117981.2036 -117981.2053 -117981.2820 0.0125 -5.0800
Dipole moment in unit cell = -0.0000 0.0000 -7.3977 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 11 -117981.2032 -117981.2039 -117981.2803 0.0021 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.4002 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 12 -117981.2029 -117981.2030 -117981.2796 0.0056 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.4037 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 13 -117981.2029 -117981.2028 -117981.2796 0.0021 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -7.4065 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 14 -117981.2028 -117981.2025 -117981.2791 0.0010 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -7.4070 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 15 -117981.2027 -117981.2024 -117981.2790 0.0005 -5.0794
Dipole moment in unit cell = -0.0000 0.0000 -7.4074 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 16 -117981.2028 -117981.2025 -117981.2791 0.0007 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.4075 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 17 -117981.2028 -117981.2025 -117981.2791 0.0009 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.4063 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 18 -117981.2028 -117981.2025 -117981.2792 0.0004 -5.0798
Dipole moment in unit cell = -0.0000 0.0000 -7.4065 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2025
siesta: Atomic forces (eV/Ang):
1 0.016374 -0.011289 -0.017918
2 0.006149 0.020147 0.047559
3 0.013044 0.009850 -0.003203
4 -0.003186 0.007395 -0.002686
5 0.010411 0.008447 -0.000190
6 -0.051435 -0.030798 0.005872
7 -0.019031 0.000743 0.002740
8 0.001761 0.023134 0.039894
9 0.063323 0.031952 -0.005107
10 -0.027410 -0.032078 0.036703
11 -0.013749 -0.042140 0.021198
12 0.010862 0.026350 0.011505
13 0.010736 0.011423 0.016665
14 0.006075 0.006162 0.025776
15 -0.003152 -0.007018 0.002355
16 0.006151 -0.002006 0.046435
17 -0.013709 0.025099 0.021914
18 0.017965 0.006934 -0.003197
19 -0.011289 -0.033247 -0.005549
20 -0.001702 0.025429 0.013708
21 -0.003448 0.065937 -0.011775
22 -0.028781 -0.002807 -0.003892
23 -0.006367 0.016163 0.003231
24 -0.024325 -0.030481 0.003090
25 -0.007070 0.009733 0.011664
26 0.005815 0.009088 0.048752
27 0.003561 0.031146 0.002121
28 -0.002424 0.007050 0.024869
29 -0.009383 -0.011875 0.026434
30 0.002995 -0.086637 -0.028793
31 0.003490 0.008437 -0.007001
32 0.020236 -0.004172 0.022575
33 -0.011867 0.007842 -0.017867
34 -0.022943 -0.007330 0.031034
35 0.009470 0.009721 0.007343
36 -0.011157 -0.005903 0.023838
37 -0.010158 -0.021046 -0.009974
38 -0.017637 0.004063 0.007478
39 -0.012031 0.019757 0.000143
40 0.009782 -0.006038 0.002803
41 0.006824 0.009102 -0.009407
42 -0.004796 -0.010995 0.008398
43 0.007249 0.019627 0.004171
44 -0.004911 0.022776 0.013203
45 -0.006554 0.005486 0.002893
46 0.003680 -0.025234 0.023341
47 -0.007464 0.008967 -0.001492
48 -0.003548 0.000934 0.006740
49 -0.003815 0.010420 0.573646
50 -0.006534 -0.074326 0.282357
51 0.007291 -0.006339 0.039163
52 0.061497 -0.047107 0.404256
53 0.002773 0.020439 0.069359
54 -0.055823 -0.060439 0.425115
55 -0.050785 0.050377 0.564498
56 0.011016 -0.012336 0.199546
57 0.043591 0.041004 0.499253
58 -0.065788 -0.007737 0.045146
59 0.000934 0.004495 0.186604
60 0.033620 0.058216 0.005226
61 -0.010824 0.039435 0.128017
62 -0.006859 -0.065031 -0.043757
63 0.077671 0.016390 0.044319
64 0.008295 -0.018172 -0.012451
65 -0.058257 0.013289 0.048739
66 -0.010208 -0.022117 0.057412
67 -0.015421 -0.029977 -0.094416
68 -0.001412 0.059989 -0.156729
69 -0.034324 -0.077410 -0.074113
70 -0.016026 0.050813 -0.072374
71 0.052366 -0.080577 -0.085914
72 0.022950 0.066064 -0.081251
73 0.001041 -0.001436 -0.054075
74 -0.003722 0.015970 -0.014551
75 -0.007384 0.001267 -0.033370
76 -0.000164 0.014193 0.004345
77 0.010774 0.000864 -0.038121
78 0.006717 0.015387 -0.005291
79 0.002653 0.005268 0.021532
80 0.000435 -0.011738 0.016193
81 0.004584 0.012696 -0.009101
82 0.006028 -0.012341 0.015275
83 -0.004438 0.013259 0.000357
84 -0.004488 -0.016428 0.024395
85 -0.005154 0.035296 0.101054
86 -0.002703 0.038292 0.077873
87 -0.002506 0.035840 0.091647
88 -0.004017 0.040857 0.078293
89 0.005621 0.032708 0.107850
90 0.003851 0.037159 0.081871
91 -0.007716 -0.026094 -0.100569
92 -0.001594 -0.011307 -0.109294
93 0.001524 -0.028248 -0.101028
94 0.001863 -0.007652 -0.105568
95 0.005226 -0.028429 -0.110850
96 -0.000844 -0.006194 -0.106316
97 0.000331 0.023349 0.155298
98 0.001142 0.020131 0.160011
99 0.001251 0.022676 0.152390
100 0.001041 0.021009 0.159326
101 -0.001069 0.021696 0.152521
102 -0.000737 0.020620 0.160005
103 0.001963 -0.015029 0.013890
104 0.001960 -0.021266 0.015539
105 -0.002609 -0.014760 0.015073
106 -0.001234 -0.019378 0.014212
107 0.001060 -0.013666 0.016191
108 0.000451 -0.018625 0.017422
109 0.001288 -0.169885 -0.168401
110 0.000691 -0.169614 -0.172168
111 -0.001496 -0.168997 -0.168608
112 -0.000769 -0.168978 -0.171666
113 -0.000864 -0.167932 -0.168436
114 -0.000865 -0.170609 -0.171598
115 -0.001641 0.067766 -0.202103
116 -0.001713 0.071516 -0.203609
117 0.000900 0.067501 -0.201105
118 -0.000014 0.069682 -0.204716
119 0.000426 0.065534 -0.204505
120 -0.000127 0.070867 -0.203370
121 -0.000531 0.067527 -0.342114
122 -0.000378 0.066260 -0.338882
123 -0.000011 0.068484 -0.337030
124 0.000252 0.067206 -0.335760
125 0.000417 0.066940 -0.350060
126 0.000327 0.064903 -0.350227
127 -0.000077 -0.029897 -0.205355
128 -0.000014 -0.030582 -0.207599
129 0.000029 -0.030756 -0.210305
130 -0.000039 -0.031061 -0.209775
131 0.000059 -0.028764 -0.197051
132 -0.000016 -0.028977 -0.195988
133 -0.083295 -0.037208 -0.009089
----------------------------------------
Tot -0.195963 -0.225958 -1.275048
----------------------------------------
Max 0.573646
Res 0.094138 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.086637 constrained
Stress-tensor-Voigt (kbar): -19.50 -19.13 -9.67 -0.08 -0.44 0.08
(Free)E + p*V (eV/cell) -117928.0166
Target enthalpy (eV/cell) -117981.2792
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 1.816 -0.020 1.733 1.746 1.734 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.752 1.846 -0.027 1.662 1.909 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.643 1.895 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.865 -0.033 1.638 1.862 1.668 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.643 1.896 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.749 1.864 -0.033 1.633 1.866 1.670 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.027 1.627 1.912 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.026 1.631 1.896 1.650 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.756 1.814 -0.019 1.734 1.743 1.734 -0.094 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.751 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.746 1.864 -0.032 1.660 1.874 1.633 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.773 1.817 -0.024 1.748 1.749 1.741 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.791 1.859 -0.039 1.746 1.754 1.743 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.041 1.751 1.755 1.746 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.833 1.859 -0.046 1.784 1.749 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.792 1.859 -0.040 1.752 1.752 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.755 1.752 1.749 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.756 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.754 1.762 -0.102 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
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 6.830 1.854 -0.042 1.772 1.762 1.768 -0.106 -0.105 -0.106
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 6.830 1.854 -0.042 1.771 1.761 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.827 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.161 0.362 0.221 1.970 1.979 1.970 1.980 1.962 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.136 0.312 0.258 1.954 1.974 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.156 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.307 0.261 1.955 1.973 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.143 0.331 0.237 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
20 11.153 0.295 0.301 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.143 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.234 0.229
22 11.155 0.294 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.328 0.250 1.965 1.974 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.235
38 11.182 0.363 0.222 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.232
39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.375 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.165 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.228 0.231
42 11.194 0.377 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.189 0.346 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.348 0.233 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.237
46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
47 11.193 0.383 0.212 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
48 11.183 0.338 0.240 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.334 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.343 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 11.176 0.345 0.229 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
70 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 0.230 0.229 0.231
71 11.176 0.344 0.229 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 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
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 0.233 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 2.044 0.504 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.139 0.104 0.071 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 23. Mean atomic displacement = 0.0052
* Maximum dynamic memory allocated = 1417 MB
siesta: ==============================
Begin CG move = 63
==============================
outcoor: Atomic coordinates (fractional):
0.46450069 0.42784323 0.38021787 1 1 O
0.48295476 0.91234690 0.37717701 1 2 O
0.98744443 0.17003829 0.37590814 1 3 O
0.98253506 0.67232275 0.37914033 1 4 O
0.64804262 0.17000283 0.37592449 1 5 O
0.65410208 0.67192162 0.37986602 1 6 O
0.81736847 0.42098109 0.37779674 1 7 O
0.81813009 0.92298609 0.37522264 1 8 O
0.16886126 0.42891412 0.37902165 1 9 O
0.15214867 0.91196294 0.37682867 1 10 O
0.31755554 0.15957671 0.37967930 1 11 O
0.31733020 0.64918283 0.38004039 1 12 O
0.65093534 0.33783466 0.36799308 2 13 Zn
0.65286896 0.83683148 0.36765594 2 14 Zn
0.98437649 0.33796547 0.36797659 2 15 Zn
0.98267467 0.83700203 0.36670759 2 16 Zn
0.31767844 0.30845851 0.36150687 2 17 Zn
0.31790178 0.82897672 0.36804730 2 18 Zn
0.48444417 0.07874727 0.36765215 2 19 Zn
0.50755771 0.59777678 0.36116004 2 20 Zn
0.15086481 0.07896215 0.36764047 2 21 Zn
0.12974806 0.60333316 0.35962644 2 22 Zn
0.81771473 0.08942083 0.36577940 2 23 Zn
0.81793480 0.58795732 0.36806476 2 24 Zn
0.64831632 0.33167292 0.32447843 1 25 O
0.65045558 0.82780500 0.32349368 1 26 O
0.98680830 0.33169668 0.32450681 1 27 O
0.98463429 0.82804122 0.32312792 1 28 O
0.31770741 0.32930427 0.32137325 1 29 O
0.31761250 0.82916899 0.32478750 1 30 O
0.48319690 0.08092204 0.32330080 1 31 O
0.48235488 0.58181900 0.32108393 1 32 O
0.15230633 0.08084775 0.32331745 1 33 O
0.15061559 0.58358123 0.31986343 1 34 O
0.81765602 0.08139284 0.32234387 1 35 O
0.81508084 0.58008581 0.32380810 1 36 O
0.81763371 0.41202553 0.31028038 2 37 Zn
0.81728158 0.91266879 0.30971245 2 38 Zn
0.14952569 0.41247838 0.30884334 2 39 Zn
0.15103385 0.91298565 0.30977972 2 40 Zn
0.48574342 0.41239280 0.30881587 2 41 Zn
0.48458702 0.91297380 0.30988299 2 42 Zn
0.64994578 0.16365133 0.30927584 2 43 Zn
0.65312345 0.66382196 0.30773430 2 44 Zn
0.31772076 0.16025117 0.30773324 2 45 Zn
0.31788084 0.67069416 0.30738220 2 46 Zn
0.98551307 0.16375059 0.30935634 2 47 Zn
0.97491260 0.66376710 0.30767804 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
0.31487776 0.50103910 0.39115220 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 -7.4135 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2055 -117981.1623 -117981.2389 0.0137 -5.0820
Dipole moment in unit cell = -0.0000 0.0000 -7.0046 D
Electric field for dipole correction = 0.000000 -0.000000 0.001936 Ry/Bohr/e
siesta: 2 -117981.2708 -117981.2044 -117981.2810 0.2129 -5.0849
Dipole moment in unit cell = -0.0000 0.0000 -7.3984 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 3 -117981.2049 -117981.1649 -117981.2514 0.0128 -5.0826
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: 4 -117981.2046 -117981.1671 -117981.2441 0.0121 -5.0821
Dipole moment in unit cell = -0.0000 0.0000 -7.4261 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 5 -117981.2046 -117981.1723 -117981.2495 0.0103 -5.0779
Dipole moment in unit cell = -0.0000 0.0000 -7.4333 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 6 -117981.2046 -117981.1843 -117981.2608 0.0065 -5.0758
Dipole moment in unit cell = -0.0000 0.0000 -7.4233 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 7 -117981.2045 -117981.1864 -117981.2630 0.0058 -5.0768
Dipole moment in unit cell = -0.0000 0.0000 -7.4114 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 8 -117981.2045 -117981.1942 -117981.2709 0.0035 -5.0787
Dipole moment in unit cell = -0.0000 0.0000 -7.4169 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 9 -117981.2046 -117981.1959 -117981.2726 0.0027 -5.0784
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: 10 -117981.2043 -117981.2001 -117981.2768 0.0014 -5.0813
Dipole moment in unit cell = -0.0000 0.0000 -7.4054 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 11 -117981.2045 -117981.2018 -117981.2789 0.0024 -5.0804
Dipole moment in unit cell = -0.0000 0.0000 -7.4123 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 12 -117981.2045 -117981.2031 -117981.2799 0.0007 -5.0797
Dipole moment in unit cell = -0.0000 0.0000 -7.4120 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 13 -117981.2045 -117981.2035 -117981.2803 0.0005 -5.0797
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: 14 -117981.2045 -117981.2037 -117981.2805 0.0006 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.4078 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 15 -117981.2045 -117981.2042 -117981.2810 0.0003 -5.0803
Dipole moment in unit cell = -0.0000 0.0000 -7.4078 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2043
siesta: Atomic forces (eV/Ang):
1 -0.020448 0.009528 -0.006078
2 0.003186 -0.021165 0.057913
3 -0.019011 0.014304 0.004652
4 0.001247 -0.009393 0.008757
5 -0.011261 -0.005892 -0.001729
6 -0.009914 0.023019 0.031080
7 0.016901 0.001869 0.021713
8 -0.005658 0.009307 0.056097
9 -0.124576 -0.059222 -0.039502
10 0.010773 0.032415 0.025598
11 0.017577 0.013137 -0.001934
12 -0.003950 -0.036626 0.014826
13 -0.001218 -0.011329 0.000689
14 -0.019722 -0.025587 -0.059607
15 -0.020166 0.006729 0.001902
16 -0.021443 0.010327 0.083204
17 0.012163 -0.034068 0.020141
18 0.006336 -0.003946 -0.011133
19 0.010704 0.014850 -0.008442
20 -0.054227 -0.051664 0.014025
21 -0.000948 -0.068233 -0.008237
22 -0.010949 0.025179 -0.008319
23 0.000521 0.010731 0.011766
24 -0.012040 0.036290 -0.012672
25 0.007270 -0.008322 0.020206
26 -0.002795 0.011568 0.029220
27 -0.012045 0.025368 -0.005909
28 -0.002513 -0.001356 0.021311
29 -0.014549 0.004531 0.017233
30 0.006600 -0.072819 -0.023550
31 0.009503 -0.010379 0.005815
32 0.022579 -0.007130 0.018921
33 -0.014855 -0.011579 -0.000850
34 -0.026143 -0.022182 -0.006538
35 -0.000184 0.005200 -0.019378
36 0.005807 -0.002175 0.002767
37 -0.000975 0.023558 -0.005293
38 -0.006133 -0.000937 0.005536
39 0.000769 0.000594 -0.010477
40 0.013875 -0.008184 0.019620
41 0.006177 0.001886 -0.011956
42 -0.015402 -0.007649 0.022864
43 0.002046 0.017354 0.005579
44 0.004068 0.012653 0.007743
45 -0.003584 0.005825 -0.002025
46 0.000958 -0.008570 -0.018516
47 -0.000211 0.000708 -0.006665
48 -0.004043 0.008793 -0.008973
49 -0.002048 0.008731 0.574757
50 -0.009338 -0.074177 0.304261
51 0.008231 -0.004852 0.058077
52 0.060199 -0.047608 0.399748
53 -0.000164 0.020376 0.075280
54 -0.051774 -0.062582 0.430134
55 -0.047770 0.048717 0.566997
56 0.011528 -0.007245 0.216985
57 0.040811 0.041374 0.501552
58 -0.067259 -0.007607 0.069571
59 0.001029 0.005717 0.179164
60 0.032409 0.058653 0.025555
61 -0.010996 0.039989 0.127033
62 -0.006372 -0.064083 -0.040577
63 0.077626 0.018492 0.045593
64 0.006901 -0.017814 -0.009415
65 -0.058014 0.015080 0.049462
66 -0.009225 -0.020634 0.058968
67 -0.015213 -0.028965 -0.094210
68 -0.001433 0.055483 -0.155136
69 -0.033015 -0.076330 -0.073247
70 -0.017155 0.048101 -0.071824
71 0.050582 -0.079661 -0.084169
72 0.024088 0.064264 -0.084820
73 0.001076 -0.001679 -0.054111
74 -0.003789 0.015934 -0.014852
75 -0.007220 0.000876 -0.033134
76 0.000162 0.014357 0.003277
77 0.010584 0.000605 -0.037819
78 0.006390 0.015373 -0.006602
79 0.002494 0.004953 0.020762
80 0.000571 -0.011115 0.016327
81 0.004557 0.012551 -0.009330
82 0.005947 -0.011894 0.015510
83 -0.004282 0.013044 -0.000087
84 -0.004452 -0.016012 0.024557
85 -0.005272 0.035496 0.101045
86 -0.002413 0.037929 0.078288
87 -0.002467 0.036272 0.091733
88 -0.004111 0.040411 0.079044
89 0.005704 0.032924 0.107986
90 0.003643 0.036888 0.082104
91 -0.007564 -0.025845 -0.100273
92 -0.001566 -0.011406 -0.109548
93 0.001507 -0.028220 -0.100936
94 0.001815 -0.007614 -0.105738
95 0.005095 -0.028267 -0.110501
96 -0.000832 -0.006283 -0.106555
97 0.000319 0.023277 0.155257
98 0.001167 0.020218 0.159844
99 0.001272 0.022663 0.152377
100 0.000974 0.021083 0.159195
101 -0.001065 0.021672 0.152527
102 -0.000678 0.020670 0.159863
103 0.001969 -0.015058 0.013800
104 0.001930 -0.021229 0.015475
105 -0.002584 -0.014789 0.014898
106 -0.001228 -0.019334 0.014189
107 0.001046 -0.013686 0.015979
108 0.000449 -0.018597 0.017437
109 0.001278 -0.169867 -0.168412
110 0.000670 -0.169670 -0.172067
111 -0.001491 -0.168970 -0.168630
112 -0.000752 -0.169044 -0.171546
113 -0.000854 -0.167935 -0.168411
114 -0.000860 -0.170626 -0.171538
115 -0.001602 0.067848 -0.202087
116 -0.001724 0.071458 -0.203573
117 0.000872 0.067582 -0.201097
118 -0.000007 0.069628 -0.204660
119 0.000417 0.065623 -0.204455
120 -0.000123 0.070789 -0.203327
121 -0.000535 0.067508 -0.342111
122 -0.000375 0.066274 -0.338896
123 -0.000015 0.068473 -0.337015
124 0.000243 0.067226 -0.335784
125 0.000425 0.066915 -0.350056
126 0.000325 0.064931 -0.350246
127 -0.000078 -0.029901 -0.205354
128 -0.000012 -0.030581 -0.207603
129 0.000029 -0.030758 -0.210303
130 -0.000039 -0.031060 -0.209779
131 0.000059 -0.028768 -0.197050
132 -0.000018 -0.028975 -0.195990
133 0.147631 0.078814 0.019686
----------------------------------------
Tot -0.143663 -0.356186 -1.317185
----------------------------------------
Max 0.574757
Res 0.095040 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.147631 constrained
Stress-tensor-Voigt (kbar): -19.56 -19.05 -9.60 -0.12 -0.47 0.03
(Free)E + p*V (eV/cell) -117928.1091
Target enthalpy (eV/cell) -117981.2812
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 1.815 -0.020 1.732 1.747 1.732 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.752 1.846 -0.027 1.661 1.909 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.895 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.639 1.863 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.750 1.863 -0.033 1.634 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.754 1.846 -0.027 1.628 1.913 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.741 1.846 -0.026 1.631 1.897 1.650 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.762 1.815 -0.021 1.736 1.744 1.740 -0.095 -0.083 -0.103
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.663 1.905 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.745 1.865 -0.033 1.660 1.872 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.771 1.817 -0.023 1.745 1.749 1.741 -0.107 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.742 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.039 1.745 1.752 1.742 -0.098 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.750 1.754 1.746 -0.100 -0.108 -0.099
0.006 0.007 0.006 0.008 0.006
29 6.833 1.859 -0.046 1.784 1.749 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.757 1.739 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.791 1.859 -0.040 1.752 1.752 1.739 -0.099 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.755 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.818 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
51 6.829 1.854 -0.042 1.772 1.761 1.767 -0.106 -0.105 -0.106
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 6.829 1.854 -0.042 1.771 1.761 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.136 0.314 0.257 1.954 1.974 1.964 1.974 1.949 0.010
0.009 0.011 0.010 0.011 0.230 0.236 0.233
15 11.156 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.307 0.261 1.955 1.974 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.144 0.331 0.237 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.144 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.152 0.294 0.301 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.234 0.234 0.229
22 11.154 0.293 0.305 1.972 1.977 1.967 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.131 0.318 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.161 0.327 0.251 1.965 1.975 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.391 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.183 0.365 0.221 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.232
39 11.164 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.376 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.165 0.334 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.228 0.231
42 11.195 0.379 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.232
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.190 0.347 0.234 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.182 0.347 0.233 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.237
46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
47 11.193 0.383 0.212 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
48 11.185 0.340 0.239 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 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 0.230 0.229 0.231
71 11.176 0.344 0.229 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 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
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 0.233 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 2.042 0.502 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.139 0.104 0.071 0.106 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1419 MB
siesta: ==============================
Begin CG move = 64
==============================
outcoor: Atomic coordinates (fractional):
0.46453578 0.42783795 0.38022154 1 1 O
0.48295194 0.91228211 0.37713358 1 2 O
0.98739095 0.17002247 0.37590862 1 3 O
0.98259996 0.67235383 0.37913928 1 4 O
0.64804106 0.16997822 0.37593055 1 5 O
0.65415526 0.67201511 0.37985772 1 6 O
0.81740623 0.42104463 0.37781350 1 7 O
0.81806957 0.92291982 0.37519333 1 8 O
0.16874441 0.42889460 0.37904473 1 9 O
0.15218580 0.91197771 0.37680204 1 10 O
0.31759649 0.15964208 0.37963940 1 11 O
0.31733824 0.64910683 0.38003056 1 12 O
0.65098695 0.33780666 0.36798895 2 13 Zn
0.65281901 0.83679834 0.36757384 2 14 Zn
0.98435053 0.33797888 0.36797975 2 15 Zn
0.98265079 0.83701695 0.36666538 2 16 Zn
0.31767686 0.30848854 0.36149442 2 17 Zn
0.31788431 0.82892533 0.36803817 2 18 Zn
0.48448287 0.07877053 0.36765018 2 19 Zn
0.50757189 0.59769885 0.36116147 2 20 Zn
0.15085806 0.07887681 0.36764301 2 21 Zn
0.12980386 0.60338242 0.35962039 2 22 Zn
0.81771013 0.08939106 0.36577774 2 23 Zn
0.81797609 0.58803453 0.36805582 2 24 Zn
0.64836710 0.33162581 0.32448481 1 25 O
0.65044535 0.82779025 0.32344375 1 26 O
0.98677163 0.33165883 0.32450349 1 27 O
0.98464435 0.82800614 0.32310675 1 28 O
0.31771557 0.32932746 0.32135917 1 29 O
0.31761215 0.82915475 0.32478389 1 30 O
0.48320329 0.08088672 0.32330764 1 31 O
0.48236244 0.58179426 0.32108173 1 32 O
0.15230666 0.08080667 0.32332872 1 33 O
0.15062325 0.58352748 0.31984619 1 34 O
0.81763811 0.08136265 0.32232556 1 35 O
0.81514152 0.58010435 0.32379604 1 36 O
0.81764742 0.41205678 0.31028076 2 37 Zn
0.81731564 0.91265868 0.30970020 2 38 Zn
0.14951161 0.41243114 0.30883256 2 39 Zn
0.15105651 0.91298125 0.30978625 2 40 Zn
0.48578473 0.41236948 0.30881098 2 41 Zn
0.48453863 0.91298317 0.30988357 2 42 Zn
0.64992792 0.16362832 0.30927332 2 43 Zn
0.65313402 0.66375953 0.30772384 2 44 Zn
0.31772398 0.16023666 0.30773680 2 45 Zn
0.31787837 0.67069961 0.30736860 2 46 Zn
0.98552588 0.16372188 0.30935492 2 47 Zn
0.97494158 0.66375317 0.30766378 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
0.31504644 0.50106086 0.39116512 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 -7.4049 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2047 -117981.2151 -117981.2920 0.0241 -5.0798
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: 2 -117981.2117 -117981.2024 -117981.2793 0.0296 -5.0651
Dipole moment in unit cell = -0.0000 0.0000 -7.4325 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 3 -117981.2051 -117981.2122 -117981.2865 0.0184 -5.0778
Dipole moment in unit cell = -0.0000 0.0000 -7.4002 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: 4 -117981.2046 -117981.2112 -117981.2874 0.0151 -5.0813
Dipole moment in unit cell = -0.0000 0.0000 -7.3791 D
Electric field for dipole correction = 0.000000 -0.000000 0.002040 Ry/Bohr/e
siesta: 5 -117981.2047 -117981.2071 -117981.2840 0.0060 -5.0841
Dipole moment in unit cell = -0.0000 0.0000 -7.4058 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 6 -117981.2049 -117981.2051 -117981.2824 0.0016 -5.0809
Dipole moment in unit cell = -0.0000 0.0000 -7.4016 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: 7 -117981.2047 -117981.2050 -117981.2818 0.0011 -5.0813
Dipole moment in unit cell = -0.0000 0.0000 -7.4041 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 8 -117981.2046 -117981.2047 -117981.2816 0.0014 -5.0807
Dipole moment in unit cell = -0.0000 0.0000 -7.4104 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 9 -117981.2046 -117981.2045 -117981.2814 0.0004 -5.0797
Dipole moment in unit cell = -0.0000 0.0000 -7.4112 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2045
siesta: Atomic forces (eV/Ang):
1 -0.008857 0.002810 -0.008742
2 0.004208 -0.011500 0.054994
3 -0.011355 0.013887 0.002387
4 0.000865 -0.005553 0.007652
5 -0.006804 -0.001862 -0.001077
6 -0.019309 0.010872 0.026617
7 0.008634 0.002284 0.018618
8 -0.004323 0.011959 0.053781
9 -0.079608 -0.035368 -0.028832
10 0.001934 0.017430 0.026584
11 0.010868 0.001430 0.001415
12 -0.003309 -0.019092 0.013289
13 0.002159 -0.006126 0.003519
14 -0.014858 -0.018144 -0.032898
15 -0.015845 0.002921 0.001442
16 -0.016970 0.005986 0.071398
17 0.005545 -0.019786 0.021346
18 0.009572 0.000173 -0.008374
19 0.006405 0.002503 -0.005832
20 -0.040534 -0.036728 0.013790
21 -0.001914 -0.038362 -0.007308
22 -0.013941 0.020967 -0.008122
23 -0.000318 0.010664 0.009903
24 -0.016527 0.017326 -0.011119
25 0.003837 -0.004802 0.018468
26 -0.001298 0.010933 0.032613
27 -0.008700 0.026674 -0.004364
28 -0.002568 -0.000013 0.021353
29 -0.012926 0.000623 0.019273
30 0.006104 -0.075874 -0.024388
31 0.007944 -0.005944 0.003367
32 0.020697 -0.006051 0.019356
33 -0.013686 -0.006942 -0.004011
34 -0.025247 -0.019146 0.001442
35 0.001636 0.007129 -0.014451
36 0.002552 -0.002716 0.006697
37 -0.002694 0.016087 -0.007698
38 -0.008332 0.000480 0.007804
39 -0.002214 0.007164 -0.006968
40 0.013243 -0.007343 0.015520
41 0.004073 0.005862 -0.011612
42 -0.013684 -0.007804 0.019242
43 0.002658 0.017794 0.005368
44 0.002475 0.013878 0.009479
45 -0.004641 0.005697 -0.001318
46 0.001167 -0.012600 -0.007784
47 -0.001644 0.002513 -0.005021
48 -0.003372 0.006163 -0.003313
49 -0.002131 0.008917 0.574351
50 -0.009153 -0.074587 0.299711
51 0.008278 -0.004807 0.053833
52 0.060163 -0.047904 0.400258
53 -0.000109 0.020506 0.073691
54 -0.051905 -0.062727 0.428870
55 -0.047940 0.049011 0.566243
56 0.011520 -0.007468 0.213340
57 0.040966 0.041425 0.500795
58 -0.067101 -0.007532 0.064207
59 0.000996 0.005814 0.180256
60 0.032731 0.058247 0.020964
61 -0.010884 0.039769 0.127074
62 -0.006576 -0.064436 -0.041542
63 0.077498 0.017945 0.045643
64 0.007420 -0.017977 -0.010256
65 -0.058006 0.014556 0.049776
66 -0.009554 -0.021059 0.058216
67 -0.015275 -0.029279 -0.094265
68 -0.001461 0.056896 -0.155389
69 -0.033273 -0.076619 -0.073470
70 -0.016788 0.048892 -0.072180
71 0.050981 -0.079839 -0.084415
72 0.023761 0.064766 -0.084537
73 0.001092 -0.001534 -0.054299
74 -0.003768 0.015916 -0.015007
75 -0.007293 0.001030 -0.033408
76 0.000043 0.014303 0.003338
77 0.010646 0.000721 -0.038061
78 0.006469 0.015366 -0.006497
79 0.002546 0.004998 0.020813
80 0.000513 -0.011283 0.016065
81 0.004529 0.012551 -0.009447
82 0.006018 -0.011999 0.015227
83 -0.004289 0.013065 -0.000162
84 -0.004502 -0.016135 0.024272
85 -0.005225 0.035427 0.101173
86 -0.002495 0.038038 0.078371
87 -0.002477 0.036135 0.091807
88 -0.004080 0.040536 0.079032
89 0.005671 0.032852 0.108099
90 0.003694 0.036967 0.082212
91 -0.007599 -0.025908 -0.100204
92 -0.001570 -0.011372 -0.109358
93 0.001507 -0.028249 -0.100839
94 0.001830 -0.007624 -0.105532
95 0.005127 -0.028321 -0.110464
96 -0.000838 -0.006255 -0.106354
97 0.000317 0.023304 0.155249
98 0.001169 0.020170 0.159877
99 0.001263 0.022665 0.152377
100 0.000996 0.021042 0.159215
101 -0.001060 0.021687 0.152504
102 -0.000690 0.020631 0.159896
103 0.001957 -0.015028 0.013824
104 0.001940 -0.021219 0.015489
105 -0.002587 -0.014771 0.014941
106 -0.001228 -0.019331 0.014189
107 0.001045 -0.013670 0.016034
108 0.000450 -0.018591 0.017414
109 0.001276 -0.169884 -0.168346
110 0.000678 -0.169669 -0.172031
111 -0.001487 -0.168988 -0.168561
112 -0.000754 -0.169037 -0.171513
113 -0.000857 -0.167947 -0.168347
114 -0.000859 -0.170624 -0.171493
115 -0.001610 0.067829 -0.202051
116 -0.001723 0.071472 -0.203529
117 0.000880 0.067565 -0.201055
118 -0.000008 0.069639 -0.204624
119 0.000417 0.065601 -0.204430
120 -0.000125 0.070809 -0.203284
121 -0.000534 0.067506 -0.342155
122 -0.000365 0.066268 -0.338940
123 -0.000010 0.068475 -0.337065
124 0.000241 0.067218 -0.335823
125 0.000420 0.066922 -0.350096
126 0.000332 0.064910 -0.350293
127 -0.000077 -0.029893 -0.205297
128 -0.000012 -0.030574 -0.207544
129 0.000029 -0.030750 -0.210245
130 -0.000039 -0.031054 -0.209721
131 0.000059 -0.028761 -0.196993
132 -0.000017 -0.028968 -0.195932
133 0.088716 0.049725 0.012427
----------------------------------------
Tot -0.161049 -0.323129 -1.300496
----------------------------------------
Max 0.574351
Res 0.094289 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.088716 constrained
Stress-tensor-Voigt (kbar): -19.55 -19.06 -9.62 -0.11 -0.46 0.04
(Free)E + p*V (eV/cell) -117928.0849
Target enthalpy (eV/cell) -117981.2813
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 1.815 -0.020 1.732 1.746 1.732 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.752 1.846 -0.027 1.661 1.909 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.895 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.865 -0.033 1.639 1.863 1.668 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.750 1.864 -0.033 1.633 1.867 1.670 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.753 1.846 -0.027 1.628 1.912 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.741 1.846 -0.026 1.631 1.897 1.650 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.020 1.735 1.744 1.739 -0.095 -0.083 -0.102
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.905 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.864 -0.033 1.660 1.872 1.632 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.771 1.817 -0.023 1.746 1.749 1.741 -0.107 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.742 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.790 1.859 -0.039 1.745 1.753 1.742 -0.098 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.750 1.755 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.006 0.008 0.006
29 6.833 1.859 -0.046 1.784 1.749 1.771 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.757 1.739 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.792 1.859 -0.040 1.752 1.752 1.739 -0.099 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.756 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.768 1.751 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.042 1.772 1.761 1.768 -0.106 -0.105 -0.106
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 6.829 1.854 -0.042 1.771 1.761 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.136 0.314 0.257 1.954 1.974 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.230 0.236 0.233
15 11.156 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.307 0.261 1.955 1.974 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.144 0.331 0.237 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.234 0.229
20 11.152 0.294 0.301 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.144 0.327 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.234 0.234 0.229
22 11.154 0.293 0.305 1.972 1.977 1.967 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.131 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.328 0.251 1.965 1.975 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.235
38 11.183 0.364 0.221 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.232
39 11.164 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.376 0.216 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.165 0.334 0.236 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.228 0.231
42 11.194 0.378 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.232
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.190 0.347 0.235 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.182 0.347 0.233 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.237
46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
47 11.193 0.383 0.212 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
48 11.184 0.339 0.239 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.232 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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 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 0.230 0.229 0.231
71 11.176 0.344 0.229 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 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
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 0.233 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 0.503 0.035 0.202 0.233 0.209 0.115 0.073 0.112
0.139 0.104 0.071 0.106 0.142
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 24. Mean atomic displacement = 0.0039
* Maximum dynamic memory allocated = 1421 MB
siesta: ==============================
Begin CG move = 65
==============================
outcoor: Atomic coordinates (fractional):
0.46440075 0.42786491 0.38020235 1 1 O
0.48298385 0.91237281 0.37730157 1 2 O
0.98744693 0.17013178 0.37591040 1 3 O
0.98245418 0.67225254 0.37915103 1 4 O
0.64800366 0.17002575 0.37591515 1 5 O
0.65391511 0.67185434 0.37990942 1 6 O
0.81737043 0.42090871 0.37779718 1 7 O
0.81818430 0.92313644 0.37532700 1 8 O
0.16853633 0.42875537 0.37895593 1 9 O
0.15211107 0.91203433 0.37689636 1 10 O
0.31756672 0.15949745 0.37973396 1 11 O
0.31729958 0.64918398 0.38006960 1 12 O
0.65087989 0.33783984 0.36800285 2 13 Zn
0.65284566 0.83678070 0.36772483 2 14 Zn
0.98431541 0.33796292 0.36797417 2 15 Zn
0.98260404 0.83701348 0.36685049 2 16 Zn
0.31771397 0.30831537 0.36154936 2 17 Zn
0.31798265 0.82904581 0.36804921 2 18 Zn
0.48443143 0.07872948 0.36764766 2 19 Zn
0.50729453 0.59768840 0.36117493 2 20 Zn
0.15086222 0.07887509 0.36762820 2 21 Zn
0.12959000 0.60337729 0.35962459 2 22 Zn
0.81771891 0.08951600 0.36579365 2 23 Zn
0.81778038 0.58794536 0.36806309 2 24 Zn
0.64827210 0.33171034 0.32449245 1 25 O
0.65046132 0.82788166 0.32359960 1 26 O
0.98680451 0.33188615 0.32450591 1 27 O
0.98460546 0.82808769 0.32318200 1 28 O
0.31761867 0.32927675 0.32141539 1 29 O
0.31764976 0.82879175 0.32476261 1 30 O
0.48323631 0.08093785 0.32329582 1 31 O
0.48246963 0.58182023 0.32111042 1 32 O
0.15222338 0.08086601 0.32329762 1 33 O
0.15045321 0.58355257 0.31988805 1 34 O
0.81768964 0.08147012 0.32235056 1 35 O
0.81501572 0.58004703 0.32383225 1 36 O
0.81759929 0.41206806 0.31027050 2 37 Zn
0.81718618 0.91268473 0.30973820 2 38 Zn
0.14953102 0.41257846 0.30884917 2 39 Zn
0.15108364 0.91295316 0.30978994 2 40 Zn
0.48571316 0.41245434 0.30880823 2 41 Zn
0.48456871 0.91292063 0.30990564 2 42 Zn
0.64998550 0.16377476 0.30928573 2 43 Zn
0.65312435 0.66397724 0.30775972 2 44 Zn
0.31768851 0.16030017 0.30772690 2 45 Zn
0.31789115 0.67062114 0.30739077 2 46 Zn
0.98548616 0.16380179 0.30935211 2 47 Zn
0.97485381 0.66381776 0.30769291 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
0.31518882 0.50126984 0.39115020 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 -7.4040 D
Electric field for dipole correction = 0.000000 -0.000000 0.002046 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2080 -117981.1589 -117981.2357 0.0134 -5.0857
Dipole moment in unit cell = -0.0000 0.0000 -7.4337 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 2 -117981.4004 -117981.1949 -117981.2718 0.7055 -4.9913
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: 3 -117981.2075 -117981.1610 -117981.2389 0.0050 -5.0847
Dipole moment in unit cell = -0.0000 0.0000 -7.4064 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 4 -117981.2074 -117981.1623 -117981.2391 0.0047 -5.0838
Dipole moment in unit cell = -0.0000 0.0000 -7.4225 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 5 -117981.2071 -117981.1669 -117981.2436 0.0039 -5.0810
Dipole moment in unit cell = -0.0000 0.0000 -7.4247 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 6 -117981.2069 -117981.1689 -117981.2457 0.0036 -5.0804
Dipole moment in unit cell = -0.0000 0.0000 -7.4169 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 7 -117981.2067 -117981.1759 -117981.2527 0.0026 -5.0807
Dipole moment in unit cell = -0.0000 0.0000 -7.4243 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 8 -117981.2068 -117981.1827 -117981.2597 0.0018 -5.0796
Dipole moment in unit cell = -0.0000 0.0000 -7.4261 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 9 -117981.2070 -117981.1882 -117981.2650 0.0016 -5.0795
Dipole moment in unit cell = -0.0000 0.0000 -7.4127 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 10 -117981.2068 -117981.1963 -117981.2729 0.0008 -5.0814
Dipole moment in unit cell = -0.0000 0.0000 -7.4112 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 11 -117981.2068 -117981.1976 -117981.2744 0.0008 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.4131 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 12 -117981.2069 -117981.2014 -117981.2782 0.0013 -5.0815
Dipole moment in unit cell = -0.0000 0.0000 -7.4142 D
Electric field for dipole correction = 0.000000 -0.000000 0.002049 Ry/Bohr/e
siesta: 13 -117981.2069 -117981.2046 -117981.2815 0.0005 -5.0813
Dipole moment in unit cell = -0.0000 0.0000 -7.4192 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2053
siesta: Atomic forces (eV/Ang):
1 0.009016 -0.005363 -0.003849
2 -0.004416 -0.018749 0.056271
3 -0.009820 -0.007456 0.002073
4 -0.009618 -0.009323 0.019762
5 -0.013152 -0.006269 0.001371
6 -0.013430 0.013071 0.020518
7 0.002571 0.016624 0.023592
8 -0.029977 0.001559 0.058400
9 0.027996 0.032172 0.005681
10 0.032197 0.012156 0.023003
11 0.012472 0.001475 -0.006073
12 -0.007787 0.009377 -0.000005
13 0.006210 -0.009330 -0.005164
14 -0.003011 -0.003500 -0.073946
15 -0.007679 0.014959 -0.002599
16 -0.016698 0.016918 0.097020
17 -0.006151 -0.016798 0.002422
18 -0.011972 -0.000871 -0.009020
19 0.009770 0.007042 -0.002684
20 -0.007943 -0.015444 0.006667
21 -0.001869 -0.038912 -0.000808
22 0.005789 0.012744 0.003690
23 0.002159 -0.007234 0.004701
24 -0.003943 0.035675 -0.006713
25 0.007571 -0.002427 0.014802
26 -0.007506 0.006505 0.009177
27 -0.020021 0.007680 -0.012163
28 -0.002195 -0.001501 0.025522
29 0.000670 0.012731 0.003983
30 0.004285 -0.015033 0.002803
31 0.001384 -0.015370 0.006965
32 0.010771 -0.004974 0.006506
33 -0.003381 -0.016833 0.005001
34 -0.007368 -0.009199 -0.024335
35 -0.006129 0.000008 -0.016976
36 0.005332 0.008588 -0.004645
37 -0.001245 0.014597 -0.002809
38 0.013754 -0.004260 -0.000982
39 0.006726 -0.022410 -0.008495
40 0.001895 -0.011353 0.023288
41 -0.002685 -0.017616 -0.003738
42 -0.011141 -0.000726 0.018581
43 -0.001805 0.004173 0.000530
44 0.008721 -0.001191 0.000420
45 0.002326 0.004983 0.002325
46 -0.005728 -0.037749 -0.036549
47 0.001634 0.011977 -0.004169
48 -0.005433 0.016317 -0.007881
49 -0.003467 0.009481 0.572569
50 -0.010976 -0.075132 0.313444
51 0.009477 -0.004518 0.058881
52 0.061066 -0.048192 0.402547
53 -0.000498 0.020755 0.075176
54 -0.051040 -0.064338 0.438251
55 -0.047988 0.050509 0.567859
56 0.011215 -0.006323 0.228229
57 0.040843 0.042429 0.499630
58 -0.068112 -0.008078 0.075133
59 0.001255 0.006650 0.177165
60 0.032722 0.055977 0.028449
61 -0.011458 0.039783 0.128369
62 -0.005817 -0.063013 -0.039799
63 0.078602 0.017921 0.047358
64 0.006460 -0.016129 -0.009466
65 -0.058547 0.014237 0.050477
66 -0.009276 -0.020144 0.059495
67 -0.016671 -0.029472 -0.094742
68 -0.001599 0.055472 -0.153581
69 -0.032228 -0.076821 -0.072584
70 -0.017025 0.048627 -0.069733
71 0.051187 -0.081343 -0.084867
72 0.024019 0.065477 -0.085555
73 0.001093 -0.001743 -0.054414
74 -0.004054 0.015811 -0.014686
75 -0.007302 0.000948 -0.033356
76 0.000508 0.014113 0.003432
77 0.010632 0.000735 -0.038075
78 0.006266 0.015350 -0.006984
79 0.002711 0.005048 0.020848
80 0.000661 -0.011232 0.015869
81 0.004498 0.012716 -0.009347
82 0.005810 -0.011955 0.015151
83 -0.004465 0.013421 0.000136
84 -0.004430 -0.016185 0.024092
85 -0.005262 0.035349 0.101210
86 -0.002257 0.038062 0.078404
87 -0.002465 0.036099 0.091815
88 -0.004253 0.040599 0.079233
89 0.005688 0.032720 0.108191
90 0.003629 0.037127 0.082070
91 -0.007591 -0.025718 -0.100161
92 -0.001533 -0.011502 -0.109242
93 0.001578 -0.028207 -0.100970
94 0.001827 -0.007685 -0.105517
95 0.005052 -0.028216 -0.110637
96 -0.000879 -0.006339 -0.106301
97 0.000310 0.023326 0.155197
98 0.001200 0.020142 0.159798
99 0.001255 0.022713 0.152329
100 0.000944 0.021032 0.159159
101 -0.001068 0.021724 0.152504
102 -0.000695 0.020610 0.159851
103 0.001952 -0.015045 0.013870
104 0.001937 -0.021185 0.015379
105 -0.002582 -0.014783 0.014943
106 -0.001213 -0.019303 0.014074
107 0.001052 -0.013691 0.016019
108 0.000437 -0.018550 0.017327
109 0.001264 -0.169959 -0.168333
110 0.000659 -0.169669 -0.172030
111 -0.001487 -0.169046 -0.168543
112 -0.000741 -0.169039 -0.171478
113 -0.000849 -0.168016 -0.168341
114 -0.000856 -0.170612 -0.171499
115 -0.001589 0.067842 -0.202044
116 -0.001720 0.071507 -0.203515
117 0.000869 0.067569 -0.201063
118 -0.000012 0.069677 -0.204615
119 0.000407 0.065610 -0.204417
120 -0.000124 0.070834 -0.203257
121 -0.000530 0.067454 -0.342481
122 -0.000369 0.066201 -0.339261
123 -0.000019 0.068414 -0.337392
124 0.000247 0.067148 -0.336154
125 0.000420 0.066861 -0.350431
126 0.000333 0.064858 -0.350623
127 -0.000077 -0.029839 -0.204888
128 -0.000011 -0.030517 -0.207139
129 0.000030 -0.030695 -0.209836
130 -0.000039 -0.030996 -0.209314
131 0.000058 -0.028707 -0.196584
132 -0.000018 -0.028911 -0.195526
133 -0.031850 -0.037172 0.000551
----------------------------------------
Tot -0.093723 -0.347636 -1.332833
----------------------------------------
Max 0.572569
Res 0.094474 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.097020 constrained
Stress-tensor-Voigt (kbar): -19.46 -19.04 -9.55 -0.09 -0.45 0.07
(Free)E + p*V (eV/cell) -117928.2866
Target enthalpy (eV/cell) -117981.2821
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 1.816 -0.020 1.732 1.747 1.733 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.661 1.909 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.847 -0.026 1.642 1.895 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.750 1.864 -0.033 1.634 1.867 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.753 1.846 -0.027 1.628 1.912 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.025 1.631 1.897 1.649 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.758 1.815 -0.020 1.734 1.744 1.736 -0.095 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.905 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.745 1.865 -0.033 1.660 1.871 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.817 -0.023 1.747 1.749 1.741 -0.107 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.039 1.745 1.752 1.742 -0.098 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.749 1.754 1.745 -0.100 -0.108 -0.099
0.006 0.007 0.006 0.008 0.006
29 6.833 1.859 -0.046 1.784 1.749 1.772 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.776 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
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 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.136 0.315 0.257 1.954 1.974 1.964 1.974 1.949 0.010
0.009 0.011 0.010 0.011 0.230 0.236 0.233
15 11.155 0.358 0.221 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.307 0.261 1.955 1.974 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.145 0.333 0.236 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.145 0.328 0.247 1.950 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.152 0.293 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.145 0.328 0.247 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.234 0.234 0.229
22 11.153 0.293 0.305 1.972 1.977 1.967 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.131 0.318 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.328 0.251 1.965 1.975 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.235
38 11.184 0.366 0.220 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.232
39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.192 0.377 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.196 0.380 0.214 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.232
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.190 0.348 0.234 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.182 0.347 0.233 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.237
46 11.166 0.330 0.239 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
47 11.193 0.383 0.212 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
48 11.185 0.341 0.239 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.170 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 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 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 0.230 0.229 0.231
71 11.176 0.344 0.229 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 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
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 0.233 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 2.044 0.504 0.035 0.201 0.233 0.209 0.115 0.073 0.112
0.139 0.104 0.071 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1422 MB
siesta: ==============================
Begin CG move = 66
==============================
outcoor: Atomic coordinates (fractional):
0.46418469 0.42790804 0.38017164 1 1 O
0.48303491 0.91251794 0.37757034 1 2 O
0.98753648 0.17030669 0.37591325 1 3 O
0.98222094 0.67209047 0.37916984 1 4 O
0.64794381 0.17010181 0.37589051 1 5 O
0.65353087 0.67159711 0.37999213 1 6 O
0.81731315 0.42069123 0.37777108 1 7 O
0.81836786 0.92348302 0.37554087 1 8 O
0.16820340 0.42853261 0.37881386 1 9 O
0.15199152 0.91212493 0.37704726 1 10 O
0.31751910 0.15926605 0.37988526 1 11 O
0.31723772 0.64930742 0.38013206 1 12 O
0.65070860 0.33789293 0.36802508 2 13 Zn
0.65288830 0.83675247 0.36796642 2 14 Zn
0.98425921 0.33793739 0.36796524 2 15 Zn
0.98252922 0.83700793 0.36714668 2 16 Zn
0.31777334 0.30803830 0.36163727 2 17 Zn
0.31814000 0.82923857 0.36806688 2 18 Zn
0.48434913 0.07866380 0.36764364 2 19 Zn
0.50685075 0.59767167 0.36119648 2 20 Zn
0.15086887 0.07887234 0.36760449 2 21 Zn
0.12924782 0.60336907 0.35963131 2 22 Zn
0.81773296 0.08971589 0.36581911 2 23 Zn
0.81746726 0.58780271 0.36807473 2 24 Zn
0.64812010 0.33184558 0.32450468 1 25 O
0.65048689 0.82802791 0.32384896 1 26 O
0.98685714 0.33224986 0.32450979 1 27 O
0.98454322 0.82821817 0.32330240 1 28 O
0.31746362 0.32919563 0.32150535 1 29 O
0.31770994 0.82821095 0.32472856 1 30 O
0.48328914 0.08101965 0.32327691 1 31 O
0.48264114 0.58186177 0.32115632 1 32 O
0.15209012 0.08096095 0.32324786 1 33 O
0.15018116 0.58359271 0.31995502 1 34 O
0.81777208 0.08164206 0.32239056 1 35 O
0.81481442 0.57995531 0.32389019 1 36 O
0.81752228 0.41208610 0.31025409 2 37 Zn
0.81697905 0.91272641 0.30979899 2 38 Zn
0.14956207 0.41281416 0.30887574 2 39 Zn
0.15112705 0.91290821 0.30979584 2 40 Zn
0.48559866 0.41259012 0.30880383 2 41 Zn
0.48461685 0.91282057 0.30994094 2 42 Zn
0.65007761 0.16400906 0.30930558 2 43 Zn
0.65310888 0.66432557 0.30781715 2 44 Zn
0.31763175 0.16040177 0.30771106 2 45 Zn
0.31791160 0.67049558 0.30742624 2 46 Zn
0.98542261 0.16392964 0.30934761 2 47 Zn
0.97471338 0.66392110 0.30773952 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
0.31541663 0.50160422 0.39112632 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 -7.3985 D
Electric field for dipole correction = 0.000000 -0.000000 0.002045 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2074 -117981.1268 -117981.2036 0.0216 -5.0908
Dipole moment in unit cell = -0.0000 0.0000 -7.7181 D
Electric field for dipole correction = 0.000000 -0.000000 0.002133 Ry/Bohr/e
siesta: 2 -117981.6879 -117981.1716 -117981.2490 1.1568 -4.8756
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 -117981.2061 -117981.1298 -117981.1879 0.0211 -5.0885
Dipole moment in unit cell = -0.0000 0.0000 -7.4174 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 4 -117981.2059 -117981.1322 -117981.2089 0.0206 -5.0866
Dipole moment in unit cell = -0.0000 0.0000 -7.4306 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 5 -117981.2051 -117981.1390 -117981.2156 0.0182 -5.0836
Dipole moment in unit cell = -0.0000 0.0000 -7.4391 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 6 -117981.2046 -117981.1448 -117981.2216 0.0162 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.4447 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 7 -117981.2050 -117981.1657 -117981.2427 0.0106 -5.0797
Dipole moment in unit cell = -0.0000 0.0000 -7.4462 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 8 -117981.2050 -117981.1714 -117981.2480 0.0089 -5.0793
Dipole moment in unit cell = -0.0000 0.0000 -7.4333 D
Electric field for dipole correction = 0.000000 -0.000000 0.002055 Ry/Bohr/e
siesta: 9 -117981.2052 -117981.1916 -117981.2683 0.0034 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.4214 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 10 -117981.2051 -117981.1952 -117981.2719 0.0028 -5.0835
Dipole moment in unit cell = -0.0000 0.0000 -7.4163 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 11 -117981.2050 -117981.1978 -117981.2746 0.0018 -5.0842
Dipole moment in unit cell = -0.0000 0.0000 -7.4290 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 12 -117981.2051 -117981.2004 -117981.2773 0.0018 -5.0829
Dipole moment in unit cell = -0.0000 0.0000 -7.4230 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 13 -117981.2050 -117981.2013 -117981.2780 0.0016 -5.0836
Dipole moment in unit cell = -0.0000 0.0000 -7.4289 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 14 -117981.2049 -117981.2035 -117981.2803 0.0007 -5.0827
Dipole moment in unit cell = -0.0000 0.0000 -7.4313 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 15 -117981.2049 -117981.2040 -117981.2807 0.0005 -5.0824
Dipole moment in unit cell = -0.0000 0.0000 -7.4304 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2040
siesta: Atomic forces (eV/Ang):
1 0.043724 -0.023636 0.005052
2 -0.019469 -0.030658 0.046280
3 -0.007372 -0.040002 0.000867
4 -0.025579 -0.015754 0.041920
5 -0.025461 -0.012956 0.004343
6 -0.000714 0.018807 0.012523
7 -0.004946 0.040748 0.034457
8 -0.072325 -0.013005 0.059626
9 0.178692 0.127323 0.062448
10 0.084688 0.005888 0.017443
11 0.016759 0.006341 -0.029470
12 -0.023743 0.058917 -0.021304
13 0.014160 -0.014944 -0.020208
14 0.012629 0.014859 -0.134554
15 0.006496 0.040065 -0.010208
16 -0.018682 0.033517 0.068955
17 -0.030566 -0.015343 -0.034708
18 -0.044672 -0.001684 -0.008236
19 0.017023 0.017277 0.004101
20 0.062602 0.010063 -0.013424
21 -0.006582 -0.039226 0.013533
22 0.051020 0.004741 0.028242
23 0.004792 -0.032368 -0.001272
24 0.010774 0.051826 -0.001932
25 0.013888 -0.000542 0.010524
26 -0.017572 0.001502 -0.036925
27 -0.039970 -0.021831 -0.025277
28 -0.000568 -0.006891 0.026037
29 0.022838 0.031482 -0.021224
30 0.001153 0.084691 0.048865
31 -0.009939 -0.031523 0.015013
32 -0.007798 -0.003566 -0.017154
33 0.015827 -0.033757 0.022305
34 0.023439 0.005803 -0.068990
35 -0.020279 -0.008299 -0.023392
36 0.012184 0.027913 -0.026103
37 0.001953 0.014021 0.004888
38 0.048192 -0.010986 -0.004982
39 0.018199 -0.077969 -0.014456
40 -0.019617 -0.018103 0.033193
41 -0.015327 -0.054595 0.007504
42 -0.003871 0.013893 0.019418
43 -0.006655 -0.012774 -0.007159
44 0.012155 -0.007305 -0.003909
45 0.011960 0.002683 0.005977
46 -0.020818 -0.076881 -0.083694
47 0.003367 0.026230 -0.002147
48 -0.002208 0.026263 -0.015362
49 -0.004855 0.009607 0.570576
50 -0.015029 -0.077288 0.338891
51 0.012316 -0.003259 0.069360
52 0.061776 -0.049495 0.405885
53 -0.002883 0.021276 0.078693
54 -0.047672 -0.068151 0.454635
55 -0.046663 0.052609 0.571261
56 0.011306 -0.002323 0.255360
57 0.039348 0.044538 0.498135
58 -0.070530 -0.008762 0.095746
59 0.001860 0.008871 0.171294
60 0.032796 0.051058 0.042290
61 -0.012221 0.039555 0.129369
62 -0.004784 -0.061008 -0.038208
63 0.080024 0.017819 0.050348
64 0.005389 -0.013151 -0.009127
65 -0.059261 0.013542 0.052165
66 -0.009048 -0.018632 0.060027
67 -0.018944 -0.029829 -0.096241
68 -0.001868 0.053780 -0.150785
69 -0.030389 -0.077156 -0.071836
70 -0.017302 0.048342 -0.067009
71 0.051373 -0.083573 -0.085930
72 0.024334 0.066646 -0.089447
73 0.001173 -0.001803 -0.054519
74 -0.004429 0.015543 -0.014261
75 -0.007428 0.000994 -0.033176
76 0.001081 0.013758 0.003621
77 0.010664 0.000900 -0.037864
78 0.005967 0.015254 -0.007726
79 0.002978 0.004994 0.021164
80 0.000805 -0.011109 0.015568
81 0.004331 0.012832 -0.009009
82 0.005631 -0.011779 0.015016
83 -0.004659 0.013790 0.000748
84 -0.004385 -0.016229 0.023679
85 -0.005303 0.035177 0.101219
86 -0.001912 0.038118 0.078642
87 -0.002435 0.035969 0.091741
88 -0.004509 0.040680 0.079688
89 0.005724 0.032446 0.108396
90 0.003528 0.037402 0.082016
91 -0.007578 -0.025368 -0.100154
92 -0.001473 -0.011691 -0.109098
93 0.001678 -0.028160 -0.101303
94 0.001807 -0.007776 -0.105416
95 0.004942 -0.028058 -0.111001
96 -0.000910 -0.006487 -0.106162
97 0.000312 0.023403 0.155241
98 0.001256 0.020123 0.159756
99 0.001247 0.022788 0.152386
100 0.000879 0.021024 0.159154
101 -0.001078 0.021828 0.152597
102 -0.000662 0.020599 0.159883
103 0.001931 -0.015095 0.013983
104 0.001896 -0.021182 0.015320
105 -0.002561 -0.014830 0.015011
106 -0.001212 -0.019290 0.014023
107 0.001054 -0.013784 0.016052
108 0.000420 -0.018546 0.017310
109 0.001244 -0.170019 -0.168369
110 0.000628 -0.169643 -0.172070
111 -0.001479 -0.169082 -0.168592
112 -0.000729 -0.169020 -0.171470
113 -0.000840 -0.168073 -0.168386
114 -0.000840 -0.170557 -0.171569
115 -0.001556 0.067829 -0.202105
116 -0.001723 0.071508 -0.203533
117 0.000856 0.067548 -0.201142
118 -0.000010 0.069691 -0.204632
119 0.000383 0.065594 -0.204466
120 -0.000128 0.070818 -0.203255
121 -0.000517 0.067533 -0.342021
122 -0.000360 0.066295 -0.338824
123 -0.000031 0.068510 -0.336927
124 0.000238 0.067236 -0.335705
125 0.000421 0.066940 -0.349981
126 0.000326 0.064959 -0.350167
127 -0.000076 -0.029919 -0.205441
128 -0.000008 -0.030590 -0.207698
129 0.000030 -0.030773 -0.210387
130 -0.000040 -0.031068 -0.209872
131 0.000058 -0.028788 -0.197138
132 -0.000018 -0.028983 -0.196083
133 -0.216993 -0.169231 -0.015847
----------------------------------------
Tot 0.010464 -0.379577 -1.470285
----------------------------------------
Max 0.571261
Res 0.098060 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.216993 constrained
Stress-tensor-Voigt (kbar): -19.34 -19.02 -9.43 -0.05 -0.44 0.10
(Free)E + p*V (eV/cell) -117928.5799
Target enthalpy (eV/cell) -117981.2807
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 1.816 -0.020 1.732 1.747 1.735 -0.096 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.750 1.847 -0.027 1.660 1.909 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.642 1.895 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.752 1.864 -0.033 1.639 1.865 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.846 -0.026 1.642 1.894 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.750 1.863 -0.033 1.634 1.867 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.754 1.846 -0.027 1.629 1.912 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.025 1.630 1.897 1.649 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.755 1.814 -0.019 1.732 1.745 1.732 -0.094 -0.083 -0.100
0.007 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.027 1.662 1.906 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.743 1.866 -0.033 1.660 1.869 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.773 1.817 -0.023 1.748 1.748 1.741 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.788 1.859 -0.039 1.745 1.750 1.742 -0.098 -0.106 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.792 1.859 -0.040 1.748 1.753 1.743 -0.099 -0.107 -0.099
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.748 1.772 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.041 1.756 1.740 1.758 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
32 6.825 1.859 -0.045 1.773 1.741 1.778 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
34 6.827 1.861 -0.046 1.776 1.743 1.776 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.740 1.754 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
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 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.768 -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 11.159 0.360 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.137 0.316 0.256 1.954 1.975 1.964 1.974 1.949 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.233
15 11.154 0.356 0.222 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.309 0.260 1.954 1.974 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.232 0.201
18 11.147 0.335 0.236 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.244
19 11.147 0.329 0.247 1.950 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.150 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.152 0.292 0.305 1.972 1.977 1.967 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.221
23 11.131 0.318 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.161 0.327 0.250 1.965 1.975 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.390 0.208 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.235
38 11.186 0.369 0.219 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.233 0.224 0.232
39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.194 0.380 0.214 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.195 0.385 0.210 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.348 0.233 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.236
46 11.166 0.329 0.240 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.193 0.383 0.212 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
48 11.186 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.170 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 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
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 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 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 0.230 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 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 0.229 0.231
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 0.233 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 2.046 0.506 0.035 0.201 0.233 0.209 0.115 0.073 0.113
0.140 0.105 0.070 0.105 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1424 MB
siesta: ==============================
Begin CG move = 67
==============================
outcoor: Atomic coordinates (fractional):
0.46435243 0.42787455 0.38019548 1 1 O
0.48299527 0.91240527 0.37736167 1 2 O
0.98746695 0.17017090 0.37591104 1 3 O
0.98240203 0.67221629 0.37915524 1 4 O
0.64799028 0.17004276 0.37590964 1 5 O
0.65382918 0.67179682 0.37992792 1 6 O
0.81735762 0.42086008 0.37779134 1 7 O
0.81822535 0.92321394 0.37537483 1 8 O
0.16846188 0.42870556 0.37892416 1 9 O
0.15208434 0.91205459 0.37693010 1 10 O
0.31755607 0.15944571 0.37976780 1 11 O
0.31728574 0.64921158 0.38008357 1 12 O
0.65084159 0.33785171 0.36800782 2 13 Zn
0.65285520 0.83677439 0.36777885 2 14 Zn
0.98430284 0.33795721 0.36797217 2 15 Zn
0.98258731 0.83701224 0.36691673 2 16 Zn
0.31772725 0.30825341 0.36156902 2 17 Zn
0.31801784 0.82908891 0.36805316 2 18 Zn
0.48441303 0.07871479 0.36764676 2 19 Zn
0.50719529 0.59768466 0.36117975 2 20 Zn
0.15086370 0.07887447 0.36762290 2 21 Zn
0.12951348 0.60337545 0.35962609 2 22 Zn
0.81772205 0.08956070 0.36579935 2 23 Zn
0.81771036 0.58791346 0.36806569 2 24 Zn
0.64823811 0.33174058 0.32449518 1 25 O
0.65046704 0.82791436 0.32365537 1 26 O
0.98681628 0.33196748 0.32450678 1 27 O
0.98459154 0.82811687 0.32320892 1 28 O
0.31758399 0.32925861 0.32143551 1 29 O
0.31766322 0.82866187 0.32475500 1 30 O
0.48324813 0.08095614 0.32329159 1 31 O
0.48250798 0.58182952 0.32112068 1 32 O
0.15219358 0.08088724 0.32328649 1 33 O
0.15039238 0.58356154 0.31990302 1 34 O
0.81770808 0.08150857 0.32235951 1 35 O
0.81497070 0.58002652 0.32384521 1 36 O
0.81758207 0.41207209 0.31026683 2 37 Zn
0.81713986 0.91269405 0.30975179 2 38 Zn
0.14953796 0.41263116 0.30885511 2 39 Zn
0.15109335 0.91294310 0.30979126 2 40 Zn
0.48568756 0.41248471 0.30880725 2 41 Zn
0.48457948 0.91289826 0.30991353 2 42 Zn
0.65000610 0.16382715 0.30929017 2 43 Zn
0.65312089 0.66405514 0.30777257 2 44 Zn
0.31767581 0.16032289 0.30772336 2 45 Zn
0.31789572 0.67059306 0.30739870 2 46 Zn
0.98547195 0.16383038 0.30935110 2 47 Zn
0.97482241 0.66384087 0.30770334 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
0.31523976 0.50134462 0.39114486 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 -7.4371 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2088 -117981.2649 -117981.3416 0.0246 -5.0744
Dipole moment in unit cell = -0.0000 0.0000 -7.3314 D
Electric field for dipole correction = 0.000000 -0.000000 0.002026 Ry/Bohr/e
siesta: 2 -117981.5290 -117981.1905 -117981.2673 0.7393 -4.9969
Dipole moment in unit cell = -0.0000 0.0000 -7.4299 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 3 -117981.2079 -117981.2624 -117981.3460 0.0236 -5.0770
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: 4 -117981.2077 -117981.2604 -117981.3371 0.0228 -5.0785
Dipole moment in unit cell = -0.0000 0.0000 -7.4168 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 5 -117981.2077 -117981.2540 -117981.3307 0.0201 -5.0813
Dipole moment in unit cell = -0.0000 0.0000 -7.4113 D
Electric field for dipole correction = 0.000000 -0.000000 0.002048 Ry/Bohr/e
siesta: 6 -117981.2077 -117981.2497 -117981.3262 0.0182 -5.0829
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: 7 -117981.2071 -117981.2303 -117981.3068 0.0100 -5.0853
Dipole moment in unit cell = -0.0000 0.0000 -7.4044 D
Electric field for dipole correction = 0.000000 -0.000000 0.002047 Ry/Bohr/e
siesta: 8 -117981.2070 -117981.2241 -117981.3013 0.0074 -5.0839
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: 9 -117981.2073 -117981.2149 -117981.2921 0.0036 -5.0803
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: 10 -117981.2071 -117981.2124 -117981.2891 0.0025 -5.0812
Dipole moment in unit cell = -0.0000 0.0000 -7.4177 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 11 -117981.2070 -117981.2113 -117981.2881 0.0020 -5.0816
Dipole moment in unit cell = -0.0000 0.0000 -7.4271 D
Electric field for dipole correction = 0.000000 -0.000000 0.002053 Ry/Bohr/e
siesta: 12 -117981.2071 -117981.2093 -117981.2862 0.0013 -5.0806
Dipole moment in unit cell = -0.0000 0.0000 -7.4222 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 13 -117981.2071 -117981.2082 -117981.2849 0.0006 -5.0812
Dipole moment in unit cell = -0.0000 0.0000 -7.4156 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 14 -117981.2070 -117981.2076 -117981.2844 0.0005 -5.0820
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: E_KS(eV) = -117981.2072
siesta: Atomic forces (eV/Ang):
1 0.018778 -0.009643 -0.001355
2 -0.008210 -0.022573 0.052429
3 -0.010006 -0.014119 0.000678
4 -0.014738 -0.011947 0.026423
5 -0.015757 -0.006507 0.001182
6 -0.009596 0.014234 0.019530
7 0.000393 0.023058 0.026721
8 -0.041496 -0.003238 0.060218
9 0.064701 0.055210 0.019843
10 0.045921 0.010533 0.019209
11 0.013667 0.003896 -0.013711
12 -0.013230 0.018287 -0.006933
13 0.008254 -0.010694 -0.009302
14 -0.003169 0.004166 -0.088177
15 -0.002681 0.019933 -0.004972
16 -0.014782 0.016595 0.103365
17 -0.014896 -0.016820 -0.005951
18 -0.019988 0.000048 -0.006575
19 0.012007 0.007755 0.001993
20 0.010201 -0.005045 -0.000768
21 -0.002828 -0.039787 0.004357
22 0.015304 0.007919 0.006300
23 0.001436 -0.014241 0.003478
24 -0.000516 0.039017 -0.008123
25 0.009991 -0.002290 0.014297
26 -0.009832 0.004747 -0.002421
27 -0.026381 -0.001051 -0.015073
28 -0.001967 -0.003873 0.026537
29 0.006787 0.017517 -0.002992
30 0.003519 0.011646 0.016167
31 -0.002609 -0.019558 0.010283
32 0.003727 -0.005290 -0.000052
33 0.002699 -0.020828 0.011160
34 0.001955 -0.006118 -0.036870
35 -0.009766 0.000386 -0.018153
36 0.007833 0.014132 -0.010571
37 -0.000849 0.015583 -0.002592
38 0.021318 -0.005066 -0.002185
39 0.009757 -0.032124 -0.006977
40 -0.002302 -0.014160 0.024811
41 -0.005097 -0.026967 -0.001023
42 -0.009181 0.002291 0.018534
43 -0.003815 0.000304 -0.001154
44 0.009121 -0.003169 -0.000210
45 0.004332 0.004260 0.001875
46 -0.009277 -0.047197 -0.047592
47 0.002612 0.015316 -0.003974
48 -0.006534 0.019872 -0.007617
49 -0.003569 0.008880 0.572438
50 -0.012324 -0.076407 0.320800
51 0.010872 -0.003981 0.062629
52 0.060925 -0.048727 0.402675
53 -0.002064 0.020845 0.076717
54 -0.049547 -0.065704 0.442095
55 -0.046913 0.051674 0.568776
56 0.011620 -0.004394 0.236098
57 0.039991 0.043772 0.499214
58 -0.068968 -0.008193 0.081319
59 0.001224 0.008123 0.175011
60 0.032589 0.053166 0.032255
61 -0.011625 0.039421 0.128184
62 -0.005656 -0.062661 -0.040153
63 0.078841 0.017767 0.048370
64 0.006502 -0.015445 -0.010007
65 -0.058647 0.013868 0.051308
66 -0.009425 -0.019713 0.058779
67 -0.017099 -0.029553 -0.095670
68 -0.001634 0.055364 -0.152664
69 -0.031787 -0.076827 -0.072818
70 -0.017068 0.048541 -0.069830
71 0.051129 -0.081640 -0.085426
72 0.024054 0.065753 -0.087863
73 0.001256 -0.001585 -0.054561
74 -0.004045 0.015517 -0.014795
75 -0.007521 0.001062 -0.033396
76 0.000590 0.013876 0.003298
77 0.010665 0.000825 -0.037955
78 0.006173 0.015259 -0.007255
79 0.002723 0.004840 0.020886
80 0.000556 -0.011023 0.015693
81 0.004442 0.012623 -0.009245
82 0.005965 -0.011719 0.014923
83 -0.004430 0.013393 0.000254
84 -0.004483 -0.016110 0.023641
85 -0.005271 0.035308 0.101127
86 -0.002244 0.038135 0.078601
87 -0.002448 0.036048 0.091697
88 -0.004277 0.040648 0.079434
89 0.005695 0.032632 0.108262
90 0.003628 0.037242 0.082262
91 -0.007585 -0.025572 -0.100183
92 -0.001512 -0.011574 -0.109221
93 0.001588 -0.028173 -0.101113
94 0.001800 -0.007754 -0.105367
95 0.005037 -0.028146 -0.110726
96 -0.000872 -0.006427 -0.106159
97 0.000310 0.023294 0.155241
98 0.001183 0.020152 0.159761
99 0.001264 0.022675 0.152344
100 0.000983 0.021022 0.159162
101 -0.001071 0.021710 0.152525
102 -0.000687 0.020605 0.159857
103 0.001951 -0.015061 0.013861
104 0.001932 -0.021160 0.015372
105 -0.002561 -0.014793 0.014922
106 -0.001231 -0.019275 0.014094
107 0.001041 -0.013728 0.015995
108 0.000439 -0.018518 0.017349
109 0.001259 -0.169912 -0.168373
110 0.000651 -0.169627 -0.172032
111 -0.001486 -0.169001 -0.168607
112 -0.000739 -0.169000 -0.171480
113 -0.000849 -0.167974 -0.168378
114 -0.000852 -0.170559 -0.171519
115 -0.001587 0.067806 -0.202090
116 -0.001724 0.071473 -0.203552
117 0.000869 0.067534 -0.201109
118 -0.000007 0.069648 -0.204641
119 0.000399 0.065576 -0.204463
120 -0.000125 0.070797 -0.203287
121 -0.000527 0.067460 -0.342351
122 -0.000366 0.066225 -0.339138
123 -0.000021 0.068428 -0.337250
124 0.000238 0.067165 -0.336028
125 0.000427 0.066873 -0.350293
126 0.000327 0.064879 -0.350491
127 -0.000076 -0.029858 -0.205054
128 -0.000009 -0.030539 -0.207306
129 0.000029 -0.030714 -0.210002
130 -0.000041 -0.031018 -0.209483
131 0.000058 -0.028726 -0.196752
132 -0.000017 -0.028932 -0.195691
133 -0.075319 -0.066686 -0.002572
----------------------------------------
Tot -0.074276 -0.354106 -1.355051
----------------------------------------
Max 0.572438
Res 0.095021 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.103365 constrained
Stress-tensor-Voigt (kbar): -19.44 -19.04 -9.53 -0.08 -0.45 0.07
(Free)E + p*V (eV/cell) -117928.3340
Target enthalpy (eV/cell) -117981.2841
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 1.816 -0.020 1.732 1.747 1.734 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.660 1.909 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.643 1.895 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.846 -0.026 1.642 1.895 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.750 1.864 -0.033 1.634 1.867 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.754 1.846 -0.027 1.628 1.912 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.025 1.630 1.897 1.649 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.757 1.814 -0.020 1.734 1.744 1.735 -0.095 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.027 1.662 1.905 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.865 -0.033 1.660 1.870 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.817 -0.023 1.747 1.749 1.741 -0.107 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.039 1.745 1.751 1.742 -0.098 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.793 1.859 -0.040 1.749 1.754 1.744 -0.100 -0.108 -0.099
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.749 1.772 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.752 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.776 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.755 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.741 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
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 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.136 0.315 0.256 1.954 1.974 1.964 1.974 1.949 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.233
15 11.155 0.357 0.221 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.136 0.308 0.261 1.954 1.974 1.964 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.232 0.201
18 11.146 0.333 0.236 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.146 0.328 0.247 1.950 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.151 0.293 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.145 0.328 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.234 0.229
22 11.153 0.293 0.305 1.972 1.977 1.967 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.131 0.318 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.161 0.327 0.250 1.965 1.975 1.969 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.201 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.235
38 11.184 0.367 0.220 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.233 0.224 0.232
39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.193 0.378 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.196 0.380 0.214 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.195 0.385 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.190 0.349 0.234 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.347 0.233 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.237
46 11.166 0.329 0.239 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.229
47 11.193 0.383 0.212 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
48 11.185 0.341 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
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 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 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 0.230 0.229 0.231
71 11.176 0.344 0.229 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 0.343 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
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 0.233 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.006 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 0.229 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 2.044 0.504 0.035 0.201 0.233 0.209 0.115 0.073 0.112
0.139 0.104 0.071 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 25. Mean atomic displacement = 0.0052
* Maximum dynamic memory allocated = 1426 MB
siesta: ==============================
Begin CG move = 68
==============================
outcoor: Atomic coordinates (fractional):
0.46430785 0.42785550 0.38017127 1 1 O
0.48298290 0.91239309 0.37762330 1 2 O
0.98747193 0.17022505 0.37591396 1 3 O
0.98214127 0.67203446 0.37920145 1 4 O
0.64785064 0.17006438 0.37589300 1 5 O
0.65348878 0.67168282 0.38001260 1 6 O
0.81731795 0.42082169 0.37780495 1 7 O
0.81810809 0.92345138 0.37560570 1 8 O
0.16861041 0.42883241 0.37884418 1 9 O
0.15227547 0.91217651 0.37706446 1 10 O
0.31760411 0.15929630 0.37986206 1 11 O
0.31715997 0.64939840 0.38012093 1 12 O
0.65076595 0.33783444 0.36801274 2 13 Zn
0.65286726 0.83677558 0.36784810 2 14 Zn
0.98424530 0.33804331 0.36795952 2 15 Zn
0.98244260 0.83709545 0.36726095 2 16 Zn
0.31768037 0.30796151 0.36162627 2 17 Zn
0.31801196 0.82923069 0.36805807 2 18 Zn
0.48442553 0.07870736 0.36764625 2 19 Zn
0.50693142 0.59764584 0.36119463 2 20 Zn
0.15085141 0.07866318 0.36761084 2 21 Zn
0.12935520 0.60341107 0.35963876 2 22 Zn
0.81774109 0.08963255 0.36582230 2 23 Zn
0.81747733 0.58801395 0.36806428 2 24 Zn
0.64818719 0.33182783 0.32452169 1 25 O
0.65042609 0.82804671 0.32383548 1 26 O
0.98669469 0.33222900 0.32449114 1 27 O
0.98453390 0.82819230 0.32332986 1 28 O
0.31751138 0.32929119 0.32149789 1 29 O
0.31772878 0.82829670 0.32474982 1 30 O
0.48327106 0.08091333 0.32329032 1 31 O
0.48265655 0.58183219 0.32115432 1 32 O
0.15211213 0.08084739 0.32326364 1 33 O
0.15020450 0.58355883 0.31990698 1 34 O
0.81770929 0.08163685 0.32236661 1 35 O
0.81487048 0.58003351 0.32387479 1 36 O
0.81752037 0.41216730 0.31025160 2 37 Zn
0.81711726 0.91269801 0.30979375 2 38 Zn
0.14962002 0.41263525 0.30886606 2 39 Zn
0.15111124 0.91283562 0.30982602 2 40 Zn
0.48557253 0.41244255 0.30880276 2 41 Zn
0.48455905 0.91283684 0.30996218 2 42 Zn
0.65005056 0.16400078 0.30930333 2 43 Zn
0.65316494 0.66429422 0.30781447 2 44 Zn
0.31766045 0.16041990 0.30771403 2 45 Zn
0.31785440 0.67025262 0.30736638 2 46 Zn
0.98544116 0.16400481 0.30934293 2 47 Zn
0.97467961 0.66402127 0.30772821 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
0.31494956 0.50123935 0.39112418 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 -7.4370 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2113 -117981.1346 -117981.2115 0.0226 -5.0960
Dipole moment in unit cell = -0.0000 0.0000 -7.6051 D
Electric field for dipole correction = 0.000000 -0.000000 0.002102 Ry/Bohr/e
siesta: 2 -117981.4540 -117981.1910 -117981.2681 0.6962 -4.9312
Dipole moment in unit cell = -0.0000 0.0000 -7.4445 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 3 -117981.2102 -117981.1385 -117981.2151 0.0213 -5.0918
Dipole moment in unit cell = -0.0000 0.0000 -7.4487 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 4 -117981.2101 -117981.1407 -117981.2175 0.0205 -5.0898
Dipole moment in unit cell = -0.0000 0.0000 -7.4648 D
Electric field for dipole correction = 0.000000 -0.000000 0.002063 Ry/Bohr/e
siesta: 5 -117981.2096 -117981.1507 -117981.2276 0.0170 -5.0845
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: 6 -117981.2096 -117981.1534 -117981.2301 0.0162 -5.0837
Dipole moment in unit cell = -0.0000 0.0000 -7.4601 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 7 -117981.2100 -117981.1760 -117981.2527 0.0094 -5.0811
Dipole moment in unit cell = -0.0000 0.0000 -7.4508 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 8 -117981.2102 -117981.1908 -117981.2673 0.0060 -5.0810
Dipole moment in unit cell = -0.0000 0.0000 -7.4410 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 9 -117981.2103 -117981.1994 -117981.2757 0.0028 -5.0824
Dipole moment in unit cell = -0.0000 0.0000 -7.4179 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 10 -117981.2099 -117981.2037 -117981.2800 0.0017 -5.0855
Dipole moment in unit cell = -0.0000 0.0000 -7.4233 D
Electric field for dipole correction = 0.000000 -0.000000 0.002052 Ry/Bohr/e
siesta: 11 -117981.2100 -117981.2045 -117981.2814 0.0023 -5.0850
Dipole moment in unit cell = -0.0000 0.0000 -7.4323 D
Electric field for dipole correction = 0.000000 -0.000000 0.002054 Ry/Bohr/e
siesta: 12 -117981.2100 -117981.2059 -117981.2826 0.0014 -5.0845
Dipole moment in unit cell = -0.0000 0.0000 -7.4452 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 13 -117981.2100 -117981.2082 -117981.2848 0.0008 -5.0836
Dipole moment in unit cell = -0.0000 0.0000 -7.4394 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 14 -117981.2099 -117981.2088 -117981.2853 0.0007 -5.0845
Dipole moment in unit cell = -0.0000 0.0000 -7.4417 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 15 -117981.2099 -117981.2091 -117981.2857 0.0004 -5.0844
Dipole moment in unit cell = -0.0000 0.0000 -7.4452 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2093
siesta: Atomic forces (eV/Ang):
1 -0.008987 -0.001671 0.012792
2 -0.010697 -0.008800 0.028976
3 0.009035 -0.013626 -0.005500
4 0.005434 -0.008959 0.034563
5 -0.000225 -0.008225 0.004405
6 0.003336 0.025021 0.001370
7 -0.003976 0.038577 0.023078
8 -0.047399 -0.007354 0.054561
9 -0.008903 0.007300 0.009132
10 0.022755 -0.016349 0.027776
11 -0.004954 -0.007846 -0.023954
12 -0.019926 -0.027655 -0.002211
13 0.015434 0.003387 -0.006932
14 -0.013502 0.013155 -0.080220
15 0.002796 0.003468 -0.004099
16 -0.004790 0.021248 0.052422
17 0.000441 -0.004842 -0.037499
18 0.008088 -0.020781 -0.006122
19 0.001337 -0.031413 0.011545
20 0.029051 0.004526 0.010961
21 0.000170 0.024931 0.010825
22 0.032282 0.033352 0.000154
23 -0.008472 -0.027102 -0.003968
24 -0.003490 0.003567 0.001334
25 0.010823 -0.000518 0.001432
26 -0.003792 0.000229 -0.043434
27 -0.018139 -0.014956 -0.011311
28 -0.002126 -0.003567 0.040233
29 0.013690 0.008177 -0.011961
30 -0.000369 0.036796 0.025453
31 -0.008770 -0.012691 0.013464
32 -0.006203 -0.007849 -0.025087
33 0.013248 -0.012919 0.015931
34 0.005472 -0.003414 -0.033286
35 -0.009428 -0.010472 -0.014270
36 0.009820 0.022140 -0.017153
37 -0.004060 -0.001496 -0.001742
38 0.034710 -0.005483 -0.004481
39 -0.003482 -0.029973 -0.006184
40 -0.018790 -0.014866 0.023874
41 0.004777 -0.014367 0.007188
42 -0.005664 0.007534 0.003937
43 -0.008674 -0.013911 -0.006081
44 0.000097 -0.009022 -0.006345
45 0.004235 -0.006569 0.009058
46 -0.005966 -0.008238 -0.021226
47 -0.002626 0.005609 0.005828
48 0.009065 0.017456 -0.011927
49 -0.005376 0.010013 0.569861
50 -0.015067 -0.079002 0.338378
51 0.013464 -0.005006 0.065930
52 0.061203 -0.050855 0.412390
53 -0.003705 0.020549 0.079592
54 -0.047180 -0.068731 0.458846
55 -0.047951 0.053843 0.571421
56 0.011341 -0.001839 0.255134
57 0.040203 0.045888 0.497434
58 -0.070668 -0.007715 0.090444
59 0.002102 0.010860 0.175535
60 0.033493 0.050591 0.022258
61 -0.012163 0.039022 0.130069
62 -0.004714 -0.061168 -0.039285
63 0.080398 0.015544 0.050026
64 0.008748 -0.014108 -0.010611
65 -0.059683 0.010725 0.053116
66 -0.012643 -0.019927 0.059008
67 -0.018956 -0.029804 -0.098839
68 -0.002178 0.058620 -0.149938
69 -0.031071 -0.077136 -0.072941
70 -0.015565 0.049640 -0.067867
71 0.052117 -0.083589 -0.086917
72 0.023052 0.067791 -0.088925
73 0.001202 -0.001595 -0.054427
74 -0.004401 0.015398 -0.014442
75 -0.007554 0.001387 -0.033419
76 0.000674 0.013671 0.004508
77 0.010786 0.001328 -0.038099
78 0.006401 0.015173 -0.006893
79 0.003027 0.005130 0.021422
80 0.000813 -0.011809 0.015382
81 0.004367 0.012943 -0.008993
82 0.005550 -0.011868 0.014298
83 -0.004752 0.013883 0.000797
84 -0.004334 -0.016365 0.023236
85 -0.005255 0.035092 0.101206
86 -0.002214 0.038511 0.078685
87 -0.002459 0.035744 0.091551
88 -0.004518 0.041046 0.078972
89 0.005684 0.032343 0.108365
90 0.003842 0.037720 0.082016
91 -0.007675 -0.025597 -0.100309
92 -0.001650 -0.011694 -0.108792
93 0.001691 -0.028111 -0.101308
94 0.001858 -0.007928 -0.105268
95 0.005025 -0.028320 -0.111197
96 -0.000783 -0.006500 -0.105926
97 0.000307 0.023448 0.155208
98 0.001242 0.020011 0.159850
99 0.001258 0.022805 0.152360
100 0.000941 0.020935 0.159129
101 -0.001076 0.021863 0.152551
102 -0.000710 0.020492 0.159882
103 0.001934 -0.015074 0.013951
104 0.001910 -0.021134 0.015202
105 -0.002586 -0.014778 0.015090
106 -0.001247 -0.019266 0.013947
107 0.001079 -0.013733 0.016121
108 0.000473 -0.018523 0.017234
109 0.001251 -0.170039 -0.168320
110 0.000671 -0.169618 -0.172098
111 -0.001475 -0.169113 -0.168547
112 -0.000769 -0.168998 -0.171493
113 -0.000845 -0.168108 -0.168346
114 -0.000841 -0.170564 -0.171521
115 -0.001588 0.067812 -0.202085
116 -0.001736 0.071554 -0.203453
117 0.000885 0.067530 -0.201120
118 0.000006 0.069737 -0.204558
119 0.000389 0.065559 -0.204466
120 -0.000126 0.070889 -0.203230
121 -0.000509 0.067496 -0.342331
122 -0.000377 0.066222 -0.339123
123 -0.000030 0.068458 -0.337246
124 0.000248 0.067172 -0.336012
125 0.000411 0.066900 -0.350281
126 0.000333 0.064876 -0.350468
127 -0.000075 -0.029864 -0.205072
128 -0.000010 -0.030541 -0.207330
129 0.000031 -0.030722 -0.210019
130 -0.000041 -0.031021 -0.209504
131 0.000056 -0.028734 -0.196768
132 -0.000017 -0.028935 -0.195714
133 0.010377 -0.000668 0.002360
----------------------------------------
Tot -0.003044 -0.350353 -1.395436
----------------------------------------
Max 0.571421
Res 0.095322 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.080220 constrained
Stress-tensor-Voigt (kbar): -19.36 -18.94 -9.41 -0.09 -0.46 0.05
(Free)E + p*V (eV/cell) -117928.6701
Target enthalpy (eV/cell) -117981.2860
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 1.816 -0.020 1.732 1.747 1.733 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.660 1.907 1.621 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.642 1.894 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.752 1.864 -0.033 1.640 1.865 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.846 -0.026 1.642 1.894 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.749 1.864 -0.033 1.633 1.866 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.753 1.846 -0.027 1.628 1.912 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.847 -0.025 1.630 1.897 1.649 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.020 1.734 1.745 1.738 -0.095 -0.083 -0.102
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.743 1.865 -0.033 1.659 1.869 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.771 1.817 -0.023 1.745 1.749 1.740 -0.107 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.039 1.746 1.750 1.743 -0.098 -0.106 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.791 1.859 -0.040 1.748 1.753 1.743 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.749 1.772 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.776 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
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 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.768 -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 11.159 0.360 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.137 0.315 0.256 1.954 1.974 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.230 0.236 0.233
15 11.155 0.357 0.221 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.137 0.310 0.259 1.954 1.974 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.146 0.334 0.236 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.147 0.329 0.247 1.950 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.151 0.292 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.152 0.293 0.305 1.972 1.977 1.967 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.131 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.327 0.250 1.965 1.975 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.390 0.209 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.186 0.369 0.219 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.233 0.224 0.232
39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.194 0.380 0.214 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.195 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.348 0.233 1.975 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.166 0.329 0.239 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.193 0.383 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.186 0.342 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.170 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 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
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 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 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 0.230 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 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 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.228 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 0.228 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 0.229 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 2.044 0.504 0.035 0.201 0.233 0.209 0.116 0.073 0.112
0.139 0.104 0.071 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1428 MB
siesta: ==============================
Begin CG move = 69
==============================
outcoor: Atomic coordinates (fractional):
0.46423653 0.42782502 0.38013253 1 1 O
0.48296309 0.91237360 0.37804191 1 2 O
0.98747990 0.17031169 0.37591863 1 3 O
0.98172405 0.67174353 0.37927538 1 4 O
0.64762721 0.17009896 0.37586637 1 5 O
0.65294414 0.67150043 0.38014809 1 6 O
0.81725448 0.42076027 0.37782671 1 7 O
0.81792047 0.92383127 0.37597510 1 8 O
0.16884806 0.42903538 0.37871622 1 9 O
0.15258127 0.91237158 0.37727942 1 10 O
0.31768097 0.15905725 0.38001290 1 11 O
0.31695874 0.64969731 0.38018070 1 12 O
0.65064493 0.33780680 0.36802061 2 13 Zn
0.65288656 0.83677748 0.36795889 2 14 Zn
0.98415322 0.33818107 0.36793929 2 15 Zn
0.98221107 0.83722859 0.36781170 2 16 Zn
0.31760536 0.30749447 0.36171787 2 17 Zn
0.31800257 0.82945754 0.36806593 2 18 Zn
0.48444553 0.07869547 0.36764543 2 19 Zn
0.50650922 0.59758374 0.36121843 2 20 Zn
0.15083174 0.07832511 0.36759154 2 21 Zn
0.12910195 0.60346806 0.35965902 2 22 Zn
0.81777155 0.08974753 0.36585903 2 23 Zn
0.81710448 0.58817474 0.36806201 2 24 Zn
0.64810573 0.33196743 0.32456411 1 25 O
0.65036057 0.82825846 0.32412366 1 26 O
0.98650014 0.33264741 0.32446613 1 27 O
0.98444167 0.82831299 0.32352337 1 28 O
0.31739519 0.32934331 0.32159769 1 29 O
0.31783367 0.82771242 0.32474155 1 30 O
0.48330777 0.08084482 0.32328828 1 31 O
0.48289425 0.58183648 0.32120815 1 32 O
0.15198180 0.08078363 0.32322708 1 33 O
0.14990391 0.58355450 0.31991330 1 34 O
0.81771123 0.08184209 0.32237798 1 35 O
0.81471013 0.58004469 0.32392211 1 36 O
0.81742165 0.41231964 0.31022724 2 37 Zn
0.81708109 0.91270434 0.30986088 2 38 Zn
0.14975132 0.41264178 0.30888359 2 39 Zn
0.15113986 0.91266365 0.30988163 2 40 Zn
0.48538848 0.41237511 0.30879559 2 41 Zn
0.48452638 0.91273857 0.31004001 2 42 Zn
0.65012171 0.16427859 0.30932439 2 43 Zn
0.65323541 0.66467675 0.30788151 2 44 Zn
0.31763588 0.16057511 0.30769910 2 45 Zn
0.31778828 0.66970791 0.30731467 2 46 Zn
0.98539188 0.16428391 0.30932985 2 47 Zn
0.97445114 0.66430992 0.30776802 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
0.31448524 0.50107092 0.39109108 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 -7.4553 D
Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2084 -117981.0832 -117981.1598 0.0239 -5.1083
Dipole moment in unit cell = -0.0000 0.0000 -8.2199 D
Electric field for dipole correction = 0.000000 -0.000000 0.002272 Ry/Bohr/e
siesta: 2 -117981.8026 -117981.1516 -117981.2291 1.0652 -4.7359
Dipole moment in unit cell = -0.0000 0.0000 -7.4887 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 3 -117981.2061 -117981.0886 -117981.1560 0.0148 -5.1006
Dipole moment in unit cell = -0.0000 0.0000 -7.5021 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 4 -117981.2056 -117981.0923 -117981.1689 0.0143 -5.0963
Dipole moment in unit cell = -0.0000 0.0000 -7.4902 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 5 -117981.2050 -117981.0999 -117981.1762 0.0134 -5.0955
Dipole moment in unit cell = -0.0000 0.0000 -7.4923 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: 6 -117981.2047 -117981.1062 -117981.1830 0.0126 -5.0933
Dipole moment in unit cell = -0.0000 0.0000 -7.5295 D
Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e
siesta: 7 -117981.2049 -117981.1275 -117981.2044 0.0098 -5.0853
Dipole moment in unit cell = -0.0000 0.0000 -7.5222 D
Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e
siesta: 8 -117981.2052 -117981.1482 -117981.2242 0.0071 -5.0832
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 -117981.2050 -117981.1606 -117981.2364 0.0066 -5.0869
Dipole moment in unit cell = -0.0000 0.0000 -7.4585 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 10 -117981.2051 -117981.1816 -117981.2579 0.0038 -5.0895
Dipole moment in unit cell = -0.0000 0.0000 -7.4697 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: 11 -117981.2053 -117981.1861 -117981.2626 0.0023 -5.0885
Dipole moment in unit cell = -0.0000 0.0000 -7.4520 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 12 -117981.2049 -117981.1949 -117981.2712 0.0017 -5.0912
Dipole moment in unit cell = -0.0000 0.0000 -7.4601 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 13 -117981.2049 -117981.1957 -117981.2724 0.0021 -5.0903
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: 14 -117981.2049 -117981.2015 -117981.2780 0.0016 -5.0895
Dipole moment in unit cell = -0.0000 0.0000 -7.4845 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 15 -117981.2049 -117981.2020 -117981.2784 0.0010 -5.0883
Dipole moment in unit cell = -0.0000 0.0000 -7.4799 D
Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e
siesta: 16 -117981.2047 -117981.2029 -117981.2791 0.0005 -5.0891
Dipole moment in unit cell = -0.0000 0.0000 -7.4874 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 17 -117981.2048 -117981.2034 -117981.2797 0.0006 -5.0886
Dipole moment in unit cell = -0.0000 0.0000 -7.4823 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 18 -117981.2047 -117981.2041 -117981.2804 0.0002 -5.0896
Dipole moment in unit cell = -0.0000 0.0000 -7.4816 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2041
siesta: Atomic forces (eV/Ang):
1 -0.050819 0.009532 0.036126
2 -0.015718 0.010142 -0.052523
3 0.038067 -0.011291 -0.017528
4 0.035386 -0.001919 0.050706
5 0.024568 -0.009136 0.007652
6 0.026674 0.039510 -0.030339
7 -0.011777 0.063513 0.017926
8 -0.060507 -0.016021 0.017608
9 -0.132615 -0.070432 -0.002490
10 -0.009305 -0.060471 0.040711
11 -0.034877 -0.026884 -0.051201
12 -0.031467 -0.105150 0.001388
13 0.029023 0.026696 -0.001511
14 -0.030405 0.024274 -0.058587
15 0.015148 -0.023869 -0.005156
16 0.020740 0.016654 -0.130206
17 0.022291 -0.000116 -0.075402
18 0.046899 -0.054829 0.004438
19 -0.015283 -0.093809 0.033651
20 0.058664 0.025849 0.038261
21 0.007937 0.140583 0.020965
22 0.051462 0.070058 -0.016357
23 -0.024605 -0.041561 -0.015621
24 -0.003356 -0.054532 0.011899
25 0.013514 0.002348 -0.018756
26 0.005547 -0.006807 -0.117574
27 -0.005010 -0.039387 -0.001763
28 -0.002108 -0.006097 0.051210
29 0.025120 -0.006207 -0.028622
30 -0.006093 0.082304 0.045346
31 -0.020573 -0.001612 0.021068
32 -0.026969 -0.013544 -0.067203
33 0.032606 -0.000792 0.026033
34 0.012291 0.000576 -0.030781
35 -0.008985 -0.025284 -0.006765
36 0.013444 0.037881 -0.029337
37 -0.008428 -0.022066 -0.010138
38 0.052985 -0.006367 -0.008137
39 -0.019519 -0.022130 -0.026230
40 -0.034399 -0.001404 0.014413
41 0.025028 0.004288 0.022658
42 -0.003632 0.008790 -0.006367
43 -0.018948 -0.036440 -0.011168
44 -0.012743 -0.012064 -0.016597
45 0.010396 -0.024658 0.023143
46 0.004053 0.047794 0.027342
47 -0.001373 -0.005900 0.021253
48 0.031694 0.026096 -0.006025
49 -0.008323 0.010978 0.565876
50 -0.019783 -0.084113 0.367906
51 0.018809 -0.006461 0.073064
52 0.061218 -0.054863 0.427084
53 -0.007582 0.020058 0.085259
54 -0.042727 -0.074148 0.484947
55 -0.048729 0.058541 0.575862
56 0.011240 0.003633 0.287267
57 0.039999 0.050496 0.494344
58 -0.073696 -0.006456 0.106624
59 0.003232 0.016667 0.175223
60 0.034756 0.044136 0.006073
61 -0.013052 0.037930 0.132656
62 -0.003311 -0.058996 -0.038738
63 0.082876 0.011774 0.053160
64 0.012699 -0.011842 -0.012252
65 -0.061330 0.005440 0.056619
66 -0.017929 -0.020096 0.058463
67 -0.021758 -0.030125 -0.104862
68 -0.002969 0.064129 -0.145101
69 -0.030000 -0.077513 -0.073533
70 -0.013220 0.051314 -0.065867
71 0.053643 -0.086363 -0.089814
72 0.021453 0.070995 -0.092380
73 0.001299 -0.001372 -0.054260
74 -0.004801 0.014903 -0.014096
75 -0.007865 0.001908 -0.033441
76 0.000748 0.013196 0.006208
77 0.011010 0.002099 -0.038093
78 0.006663 0.015031 -0.006360
79 0.003424 0.005313 0.022204
80 0.001074 -0.012743 0.014997
81 0.004264 0.013326 -0.008476
82 0.005165 -0.011829 0.013123
83 -0.005107 0.014530 0.001718
84 -0.004230 -0.016582 0.022179
85 -0.005228 0.034798 0.101122
86 -0.002276 0.039171 0.078937
87 -0.002459 0.035272 0.091136
88 -0.004865 0.041671 0.078279
89 0.005655 0.031880 0.108480
90 0.004243 0.038523 0.081888
91 -0.007820 -0.025558 -0.100613
92 -0.001873 -0.011929 -0.108232
93 0.001836 -0.027968 -0.101807
94 0.001937 -0.008271 -0.105017
95 0.005019 -0.028553 -0.112008
96 -0.000630 -0.006696 -0.105450
97 0.000314 0.023602 0.155201
98 0.001289 0.019839 0.159978
99 0.001251 0.022942 0.152386
100 0.000966 0.020796 0.159103
101 -0.001065 0.022026 0.152620
102 -0.000797 0.020334 0.159939
103 0.001912 -0.015131 0.014054
104 0.001917 -0.021076 0.014982
105 -0.002608 -0.014758 0.015314
106 -0.001255 -0.019234 0.013777
107 0.001104 -0.013777 0.016261
108 0.000517 -0.018507 0.017110
109 0.001237 -0.170113 -0.168347
110 0.000705 -0.169530 -0.172251
111 -0.001469 -0.169168 -0.168591
112 -0.000820 -0.168919 -0.171584
113 -0.000839 -0.168213 -0.168407
114 -0.000819 -0.170488 -0.171589
115 -0.001603 0.067744 -0.202169
116 -0.001765 0.071607 -0.203417
117 0.000921 0.067439 -0.201226
118 0.000028 0.069807 -0.204535
119 0.000365 0.065456 -0.204555
120 -0.000127 0.070970 -0.203252
121 -0.000512 0.067587 -0.342025
122 -0.000386 0.066256 -0.338837
123 -0.000037 0.068541 -0.336942
124 0.000250 0.067202 -0.335720
125 0.000409 0.066978 -0.349992
126 0.000341 0.064920 -0.350170
127 -0.000073 -0.029910 -0.205427
128 -0.000010 -0.030586 -0.207693
129 0.000031 -0.030772 -0.210374
130 -0.000043 -0.031070 -0.209865
131 0.000054 -0.028783 -0.197125
132 -0.000013 -0.028982 -0.196073
133 0.150171 0.106223 0.012314
----------------------------------------
Tot 0.144269 -0.327402 -1.625420
----------------------------------------
Max 0.575862
Res 0.098981 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.150171 constrained
Stress-tensor-Voigt (kbar): -19.23 -18.79 -9.26 -0.11 -0.47 0.02
(Free)E + p*V (eV/cell) -117929.1356
Target enthalpy (eV/cell) -117981.2805
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 1.816 -0.020 1.731 1.748 1.732 -0.095 -0.084 -0.100
0.007 0.005 0.004 0.006 0.008
2 6.744 1.849 -0.027 1.658 1.903 1.619 -0.077 -0.138 -0.072
0.006 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.753 1.863 -0.033 1.640 1.867 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.846 -0.026 1.642 1.894 1.643 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.747 1.864 -0.033 1.632 1.865 1.669 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.752 1.847 -0.027 1.628 1.911 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.630 1.897 1.648 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.763 1.816 -0.021 1.736 1.745 1.741 -0.096 -0.083 -0.103
0.007 0.004 0.003 0.006 0.008
10 6.751 1.846 -0.027 1.662 1.907 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.742 1.866 -0.033 1.659 1.866 1.632 -0.070 -0.131 -0.078
0.006 0.006 0.006 0.007 0.007
12 6.768 1.817 -0.023 1.742 1.748 1.740 -0.106 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.760 1.741 1.750 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.788 1.859 -0.039 1.747 1.748 1.743 -0.099 -0.106 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.760 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.788 1.859 -0.039 1.746 1.752 1.740 -0.098 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.749 1.772 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.750 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.774 1.741 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.750 1.752 1.739 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.776 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.740 1.754 1.748 -0.098 -0.107 -0.099
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.816 1.855 -0.041 1.767 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.043 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.766 1.752 1.761 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.768 -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 1.735 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 11.158 0.359 0.222 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.138 0.316 0.256 1.954 1.974 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.236 0.234
15 11.155 0.358 0.221 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.138 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.234
17 11.148 0.299 0.296 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.148 0.334 0.236 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.206 0.234 0.244
19 11.149 0.329 0.247 1.950 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.235 0.234 0.230
20 11.150 0.291 0.303 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.147 0.329 0.247 1.950 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.152 0.293 0.304 1.972 1.977 1.967 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.207 0.230 0.222
23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.328 0.250 1.965 1.975 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.199 0.388 0.209 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.188 0.373 0.217 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.224 0.232
39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.195 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.167 0.336 0.234 1.976 1.979 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.229 0.227 0.231
42 11.198 0.384 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.231
43 11.195 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.192 0.352 0.232 1.976 1.978 1.973 1.978 1.975 0.006
0.006 0.007 0.005 0.006 0.235 0.231 0.234
45 11.184 0.350 0.232 1.975 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.165 0.329 0.240 1.976 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.231 0.228 0.229
47 11.193 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
48 11.188 0.344 0.237 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
65 11.170 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 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.168 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.177 0.344 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
69 11.176 0.345 0.229 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
70 11.174 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 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.175 0.344 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.228 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 0.228 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 0.229 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 2.044 0.505 0.035 0.201 0.233 0.209 0.117 0.073 0.112
0.139 0.104 0.070 0.105 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1430 MB
siesta: ==============================
Begin CG move = 70
==============================
outcoor: Atomic coordinates (fractional):
0.46430031 0.42785228 0.38016717 1 1 O
0.48298080 0.91239103 0.37766755 1 2 O
0.98747278 0.17023421 0.37591445 1 3 O
0.98209716 0.67200370 0.37920926 1 4 O
0.64782702 0.17006803 0.37589018 1 5 O
0.65343121 0.67166354 0.38002692 1 6 O
0.81731124 0.42081519 0.37780725 1 7 O
0.81808826 0.92349154 0.37564475 1 8 O
0.16863553 0.42885387 0.37883066 1 9 O
0.15230779 0.91219713 0.37708718 1 10 O
0.31761224 0.15927103 0.37987801 1 11 O
0.31713870 0.64943000 0.38012725 1 12 O
0.65075316 0.33783152 0.36801357 2 13 Zn
0.65286930 0.83677578 0.36785981 2 14 Zn
0.98423556 0.33805787 0.36795738 2 15 Zn
0.98241812 0.83710953 0.36731917 2 16 Zn
0.31767244 0.30791214 0.36163595 2 17 Zn
0.31801097 0.82925467 0.36805890 2 18 Zn
0.48442764 0.07870610 0.36764616 2 19 Zn
0.50688679 0.59763928 0.36119714 2 20 Zn
0.15084933 0.07862744 0.36760880 2 21 Zn
0.12932843 0.60341709 0.35964090 2 22 Zn
0.81774431 0.08964471 0.36582619 2 23 Zn
0.81743792 0.58803095 0.36806404 2 24 Zn
0.64817858 0.33184259 0.32452618 1 25 O
0.65041917 0.82806909 0.32386594 1 26 O
0.98667412 0.33227323 0.32448850 1 27 O
0.98452415 0.82820506 0.32335032 1 28 O
0.31749910 0.32929670 0.32150844 1 29 O
0.31773987 0.82823493 0.32474895 1 30 O
0.48327494 0.08090609 0.32329010 1 31 O
0.48268167 0.58183265 0.32116001 1 32 O
0.15209835 0.08084065 0.32325978 1 33 O
0.15017273 0.58355838 0.31990765 1 34 O
0.81770949 0.08165854 0.32236781 1 35 O
0.81485353 0.58003469 0.32387979 1 36 O
0.81750993 0.41218341 0.31024903 2 37 Zn
0.81711343 0.91269868 0.30980084 2 38 Zn
0.14963390 0.41263594 0.30886792 2 39 Zn
0.15111427 0.91281744 0.30983190 2 40 Zn
0.48555307 0.41243542 0.30880200 2 41 Zn
0.48455560 0.91282645 0.30997040 2 42 Zn
0.65005808 0.16403015 0.30930556 2 43 Zn
0.65317239 0.66433465 0.30782155 2 44 Zn
0.31765786 0.16043631 0.30771245 2 45 Zn
0.31784741 0.67019504 0.30736091 2 46 Zn
0.98543595 0.16403432 0.30934154 2 47 Zn
0.97465546 0.66405179 0.30773242 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
0.31490048 0.50122154 0.39112068 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 -7.4484 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2137 -117981.3164 -117981.3928 0.0374 -5.0686
Dipole moment in unit cell = -0.0000 0.0000 -7.5322 D
Electric field for dipole correction = 0.000000 -0.000000 0.002082 Ry/Bohr/e
siesta: 2 -117981.7152 -117981.1766 -117981.2530 1.1832 -4.9876
Dipole moment in unit cell = -0.0000 0.0000 -7.4481 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 3 -117981.2119 -117981.3115 -117981.3776 0.0357 -5.0735
Dipole moment in unit cell = -0.0000 0.0000 -7.4450 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 4 -117981.2115 -117981.3074 -117981.3837 0.0343 -5.0769
Dipole moment in unit cell = -0.0000 0.0000 -7.4211 D
Electric field for dipole correction = 0.000000 -0.000000 0.002051 Ry/Bohr/e
siesta: 5 -117981.2111 -117981.2977 -117981.3739 0.0309 -5.0835
Dipole moment in unit cell = -0.0000 0.0000 -7.4169 D
Electric field for dipole correction = 0.000000 -0.000000 0.002050 Ry/Bohr/e
siesta: 6 -117981.2111 -117981.2939 -117981.3702 0.0295 -5.0851
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: 7 -117981.2107 -117981.2631 -117981.3394 0.0188 -5.0868
Dipole moment in unit cell = -0.0000 0.0000 -7.4391 D
Electric field for dipole correction = 0.000000 -0.000000 0.002056 Ry/Bohr/e
siesta: 8 -117981.2102 -117981.2538 -117981.3302 0.0156 -5.0877
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 -117981.2096 -117981.2331 -117981.3099 0.0091 -5.0912
Dipole moment in unit cell = -0.0000 0.0000 -7.4563 D
Electric field for dipole correction = 0.000000 -0.000000 0.002061 Ry/Bohr/e
siesta: 10 -117981.2098 -117981.2229 -117981.3006 0.0073 -5.0875
Dipole moment in unit cell = -0.0000 0.0000 -7.4746 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: 11 -117981.2100 -117981.2175 -117981.2944 0.0030 -5.0848
Dipole moment in unit cell = -0.0000 0.0000 -7.4686 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: 12 -117981.2100 -117981.2130 -117981.2895 0.0026 -5.0848
Dipole moment in unit cell = -0.0000 0.0000 -7.4532 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: 13 -117981.2099 -117981.2118 -117981.2882 0.0024 -5.0862
Dipole moment in unit cell = -0.0000 0.0000 -7.4421 D
Electric field for dipole correction = 0.000000 -0.000000 0.002057 Ry/Bohr/e
siesta: 14 -117981.2098 -117981.2106 -117981.2872 0.0008 -5.0869
Dipole moment in unit cell = -0.0000 0.0000 -7.4490 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 15 -117981.2098 -117981.2105 -117981.2873 0.0007 -5.0860
Dipole moment in unit cell = -0.0000 0.0000 -7.4490 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 16 -117981.2098 -117981.2104 -117981.2870 0.0012 -5.0856
Dipole moment in unit cell = -0.0000 0.0000 -7.4470 D
Electric field for dipole correction = 0.000000 -0.000000 0.002058 Ry/Bohr/e
siesta: 17 -117981.2099 -117981.2100 -117981.2866 0.0004 -5.0852
Dipole moment in unit cell = -0.0000 0.0000 -7.4493 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2097
siesta: Atomic forces (eV/Ang):
1 -0.013787 -0.000785 0.015450
2 -0.010701 -0.006531 0.017624
3 0.011754 -0.012092 -0.007141
4 0.009083 -0.009050 0.038103
5 0.003342 -0.007206 0.004483
6 0.007044 0.026217 -0.002702
7 -0.005490 0.041568 0.022480
8 -0.049615 -0.008635 0.052742
9 -0.021971 -0.001536 0.009298
10 0.019466 -0.021749 0.029203
11 -0.008707 -0.009008 -0.028090
12 -0.021962 -0.036976 -0.003520
13 0.016142 0.005430 -0.006581
14 -0.016145 0.015518 -0.074416
15 0.004674 -0.000059 -0.004619
16 -0.004357 0.024681 0.041097
17 0.005925 -0.002241 -0.038752
18 0.013141 -0.023959 -0.001860
19 -0.000275 -0.038761 0.016385
20 0.035518 0.005841 0.013289
21 0.001372 0.037025 0.012944
22 0.033484 0.036849 -0.003538
23 -0.012409 -0.029705 -0.006573
24 -0.003692 -0.001861 0.002566
25 0.011783 -0.000095 -0.001024
26 -0.003170 -0.001156 -0.053893
27 -0.016732 -0.018370 -0.009728
28 -0.001779 -0.004087 0.042271
29 0.015263 0.006415 -0.014690
30 -0.000833 0.042497 0.028991
31 -0.010709 -0.010835 0.015264
32 -0.010091 -0.009541 -0.030337
33 0.016137 -0.010404 0.017918
34 0.007159 -0.003975 -0.033029
35 -0.009321 -0.010849 -0.012828
36 0.010199 0.023486 -0.018477
37 -0.005269 -0.002655 -0.002520
38 0.035636 -0.004789 -0.003766
39 -0.005955 -0.029063 -0.006164
40 -0.020763 -0.011386 0.019315
41 0.008617 -0.013531 0.010535
42 -0.004655 0.008365 0.000027
43 -0.010131 -0.016966 -0.007438
44 -0.002296 -0.008931 -0.007649
45 0.004629 -0.008905 0.010151
46 -0.005183 0.003711 -0.012374
47 -0.002920 0.001437 0.006414
48 0.010888 0.018587 -0.011078
49 -0.005681 0.009864 0.569171
50 -0.015496 -0.079625 0.341336
51 0.014193 -0.005111 0.067012
52 0.061183 -0.051598 0.413401
53 -0.004412 0.020497 0.080171
54 -0.046768 -0.069416 0.461001
55 -0.047727 0.054964 0.571484
56 0.011214 -0.001074 0.258472
57 0.039986 0.046932 0.496442
58 -0.070777 -0.007577 0.092176
59 0.002112 0.011957 0.174501
60 0.033447 0.048889 0.019614
61 -0.012310 0.038695 0.130598
62 -0.004640 -0.060909 -0.039174
63 0.080724 0.015142 0.050821
64 0.009272 -0.013804 -0.010718
65 -0.059875 0.010172 0.053993
66 -0.013208 -0.019873 0.059020
67 -0.019176 -0.029859 -0.099617
68 -0.002170 0.059296 -0.148968
69 -0.030944 -0.077183 -0.072838
70 -0.015471 0.049837 -0.067814
71 0.052191 -0.083831 -0.087204
72 0.022958 0.068131 -0.089650
73 0.001253 -0.001538 -0.054443
74 -0.004379 0.015187 -0.014584
75 -0.007710 0.001312 -0.033450
76 0.000724 0.013643 0.004503
77 0.010864 0.001299 -0.038066
78 0.006313 0.015231 -0.006927
79 0.003030 0.005053 0.021271
80 0.000767 -0.011742 0.015348
81 0.004322 0.012975 -0.009005
82 0.005711 -0.011732 0.013974
83 -0.004711 0.013913 0.000756
84 -0.004457 -0.016278 0.022848
85 -0.005252 0.035087 0.101211
86 -0.002268 0.038592 0.078828
87 -0.002444 0.035715 0.091531
88 -0.004554 0.041087 0.078960
89 0.005664 0.032306 0.108444
90 0.003924 0.037817 0.082176
91 -0.007690 -0.025568 -0.100261
92 -0.001674 -0.011760 -0.108706
93 0.001706 -0.028067 -0.101320
94 0.001869 -0.008001 -0.105130
95 0.005022 -0.028324 -0.111179
96 -0.000768 -0.006551 -0.105798
97 0.000314 0.023399 0.155200
98 0.001255 0.020010 0.159839
99 0.001250 0.022752 0.152314
100 0.000979 0.020913 0.159119
101 -0.001078 0.021830 0.152533
102 -0.000743 0.020499 0.159877
103 0.001919 -0.015076 0.013922
104 0.001906 -0.021098 0.015172
105 -0.002587 -0.014772 0.015077
106 -0.001235 -0.019226 0.013928
107 0.001071 -0.013739 0.016091
108 0.000470 -0.018493 0.017209
109 0.001248 -0.169996 -0.168325
110 0.000677 -0.169569 -0.172090
111 -0.001478 -0.169065 -0.168556
112 -0.000781 -0.168945 -0.171483
113 -0.000842 -0.168076 -0.168345
114 -0.000836 -0.170519 -0.171506
115 -0.001593 0.067756 -0.202091
116 -0.001746 0.071521 -0.203494
117 0.000894 0.067464 -0.201129
118 0.000015 0.069706 -0.204604
119 0.000382 0.065499 -0.204476
120 -0.000126 0.070863 -0.203275
121 -0.000524 0.067512 -0.342255
122 -0.000369 0.066223 -0.339040
123 -0.000030 0.068467 -0.337162
124 0.000240 0.067175 -0.335928
125 0.000418 0.066911 -0.350198
126 0.000328 0.064885 -0.350387
127 -0.000074 -0.029869 -0.205151
128 -0.000010 -0.030551 -0.207406
129 0.000031 -0.030728 -0.210099
130 -0.000042 -0.031033 -0.209581
131 0.000055 -0.028739 -0.196849
132 -0.000015 -0.028945 -0.195790
133 0.026453 0.013233 0.004216
----------------------------------------
Tot 0.012014 -0.335714 -1.406746
----------------------------------------
Max 0.571484
Res 0.095476 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.074416 constrained
Stress-tensor-Voigt (kbar): -19.35 -18.93 -9.39 -0.09 -0.46 0.05
(Free)E + p*V (eV/cell) -117928.7123
Target enthalpy (eV/cell) -117981.2864
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 1.816 -0.020 1.732 1.747 1.733 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.660 1.907 1.621 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.642 1.894 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.752 1.864 -0.033 1.640 1.866 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.846 -0.026 1.642 1.894 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.749 1.864 -0.033 1.633 1.866 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.753 1.846 -0.027 1.628 1.911 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.847 -0.025 1.630 1.897 1.649 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.020 1.735 1.745 1.738 -0.095 -0.083 -0.102
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.623 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.743 1.866 -0.033 1.659 1.869 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.770 1.817 -0.023 1.745 1.749 1.740 -0.107 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.759 1.741 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.788 1.859 -0.039 1.746 1.750 1.743 -0.098 -0.106 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.760 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.791 1.859 -0.040 1.748 1.753 1.742 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.749 1.772 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.757 1.740 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.750 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.752 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.776 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.758 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.768 -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 1.735 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 11.159 0.360 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.137 0.315 0.256 1.954 1.974 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.230 0.236 0.233
15 11.155 0.357 0.221 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.231 0.215
16 11.137 0.311 0.259 1.954 1.974 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.147 0.334 0.236 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.147 0.329 0.247 1.950 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.151 0.292 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.152 0.293 0.305 1.972 1.977 1.967 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.131 0.319 0.249 1.955 1.973 1.961 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.161 0.327 0.250 1.965 1.975 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.389 0.209 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.186 0.369 0.218 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.224 0.232
39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.194 0.380 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.195 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.237
46 11.166 0.329 0.240 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.005 0.232 0.228 0.229
47 11.193 0.383 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.186 0.342 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.230 0.228 0.232
65 11.170 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 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
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 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 11.173 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 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 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 0.229 0.231
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 0.233 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 2.044 0.504 0.035 0.201 0.233 0.209 0.116 0.073 0.112
0.139 0.104 0.071 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 26. Mean atomic displacement = 0.0061
* Maximum dynamic memory allocated = 1432 MB
siesta: ==============================
Begin CG move = 71
==============================
outcoor: Atomic coordinates (fractional):
0.46409728 0.42782926 0.38018665 1 1 O
0.48284037 0.91231245 0.37791292 1 2 O
0.98762039 0.17014789 0.37589907 1 3 O
0.98200709 0.67176756 0.37933901 1 4 O
0.64776016 0.17000838 0.37588842 1 5 O
0.65325476 0.67185332 0.38008558 1 6 O
0.81721348 0.42122591 0.37787326 1 7 O
0.81739091 0.92358324 0.37595312 1 8 O
0.16848137 0.42893546 0.37879192 1 9 O
0.15269335 0.91206080 0.37726295 1 10 O
0.31754280 0.15906034 0.37988136 1 11 O
0.31677304 0.64918244 0.38014738 1 12 O
0.65089225 0.33787571 0.36800111 2 13 Zn
0.65268113 0.83694108 0.36772945 2 14 Zn
0.98424834 0.33812368 0.36793622 2 15 Zn
0.98225319 0.83743517 0.36768622 2 16 Zn
0.31770875 0.30766320 0.36158441 2 17 Zn
0.31816717 0.82911025 0.36805810 2 18 Zn
0.48443393 0.07828977 0.36768623 2 19 Zn
0.50711767 0.59767121 0.36124144 2 20 Zn
0.15085663 0.07885664 0.36763146 2 21 Zn
0.12961589 0.60383492 0.35964193 2 22 Zn
0.81760721 0.08938548 0.36582766 2 23 Zn
0.81721298 0.58808877 0.36806928 2 24 Zn
0.64828343 0.33190890 0.32454410 1 25 O
0.65034880 0.82815895 0.32387180 1 26 O
0.98637565 0.33228039 0.32445241 1 27 O
0.98445792 0.82821995 0.32354802 1 28 O
0.31762977 0.32938978 0.32152028 1 29 O
0.31778025 0.82840339 0.32481656 1 30 O
0.48316165 0.08075828 0.32332682 1 31 O
0.48267286 0.58173364 0.32111105 1 32 O
0.15223289 0.08069970 0.32328640 1 33 O
0.15011536 0.58351418 0.31982913 1 34 O
0.81759641 0.08164258 0.32234161 1 35 O
0.81490097 0.58028887 0.32385697 1 36 O
0.81739789 0.41222874 0.31023106 2 37 Zn
0.81753189 0.91265101 0.30982391 2 38 Zn
0.14962437 0.41233122 0.30886115 2 39 Zn
0.15087410 0.91261391 0.30990642 2 40 Zn
0.48556973 0.41225957 0.30882456 2 41 Zn
0.48448290 0.91286768 0.31000800 2 42 Zn
0.64996846 0.16398439 0.30929734 2 43 Zn
0.65317828 0.66442450 0.30783499 2 44 Zn
0.31770262 0.16041682 0.30773032 2 45 Zn
0.31775213 0.66997170 0.30730542 2 46 Zn
0.98537647 0.16418411 0.30935108 2 47 Zn
0.97467848 0.66438786 0.30772426 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
0.31500015 0.50128051 0.39111513 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 -7.4541 D
Electric field for dipole correction = 0.000000 -0.000000 0.002060 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2138 -117981.1270 -117981.2037 0.0254 -5.1111
Dipole moment in unit cell = -0.0000 0.0000 -9.3718 D
Electric field for dipole correction = 0.000000 -0.000000 0.002590 Ry/Bohr/e
siesta: 2 -117981.6727 -117981.1536 -117981.2314 1.0900 -4.6230
Dipole moment in unit cell = -0.0000 0.0000 -7.5280 D
Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e
siesta: 3 -117981.2130 -117981.1297 -117981.1977 0.0243 -5.1000
Dipole moment in unit cell = -0.0000 0.0000 -7.5575 D
Electric field for dipole correction = 0.000000 -0.000000 0.002089 Ry/Bohr/e
siesta: 4 -117981.2129 -117981.1319 -117981.2081 0.0234 -5.0942
Dipole moment in unit cell = -0.0000 0.0000 -7.5312 D
Electric field for dipole correction = 0.000000 -0.000000 0.002082 Ry/Bohr/e
siesta: 5 -117981.2120 -117981.1369 -117981.2125 0.0220 -5.0938
Dipole moment in unit cell = -0.0000 0.0000 -7.5053 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 6 -117981.2116 -117981.1408 -117981.2171 0.0209 -5.0948
Dipole moment in unit cell = -0.0000 0.0000 -7.5720 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: 7 -117981.2133 -117981.1770 -117981.2538 0.0097 -5.0759
Dipole moment in unit cell = -0.0000 0.0000 -7.5532 D
Electric field for dipole correction = 0.000000 -0.000000 0.002088 Ry/Bohr/e
siesta: 8 -117981.2130 -117981.1802 -117981.2551 0.0088 -5.0781
Dipole moment in unit cell = -0.0000 0.0000 -7.4976 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 9 -117981.2126 -117981.1916 -117981.2668 0.0056 -5.0843
Dipole moment in unit cell = -0.0000 0.0000 -7.4881 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 10 -117981.2128 -117981.1986 -117981.2744 0.0041 -5.0855
Dipole moment in unit cell = -0.0000 0.0000 -7.4485 D
Electric field for dipole correction = 0.000000 -0.000000 0.002059 Ry/Bohr/e
siesta: 11 -117981.2124 -117981.2044 -117981.2801 0.0025 -5.0908
Dipole moment in unit cell = -0.0000 0.0000 -7.4593 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 12 -117981.2122 -117981.2063 -117981.2826 0.0021 -5.0904
Dipole moment in unit cell = -0.0000 0.0000 -7.4790 D
Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e
siesta: 13 -117981.2120 -117981.2086 -117981.2848 0.0014 -5.0894
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: 14 -117981.2118 -117981.2103 -117981.2864 0.0008 -5.0891
Dipole moment in unit cell = -0.0000 0.0000 -7.4898 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 15 -117981.2118 -117981.2105 -117981.2867 0.0006 -5.0891
Dipole moment in unit cell = -0.0000 0.0000 -7.4878 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 16 -117981.2117 -117981.2108 -117981.2870 0.0005 -5.0898
Dipole moment in unit cell = -0.0000 0.0000 -7.4851 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2108
siesta: Atomic forces (eV/Ang):
1 0.036424 -0.019298 -0.005667
2 0.004363 -0.032740 -0.010031
3 -0.045802 0.010824 -0.013820
4 0.026749 0.015784 0.011521
5 -0.003704 0.007872 -0.006383
6 0.027725 0.040758 -0.014331
7 0.014396 -0.033558 0.008005
8 0.013480 -0.021866 0.014473
9 0.022631 0.000450 0.009569
10 -0.008403 0.031733 0.023544
11 0.026599 0.016642 -0.028139
12 0.015722 0.041660 -0.024751
13 0.008359 -0.007634 0.011883
14 -0.023670 -0.008090 -0.002233
15 -0.020675 0.003256 0.017492
16 -0.013546 -0.038183 -0.042113
17 -0.005936 0.010665 0.040639
18 0.000167 0.001150 0.012421
19 0.001150 0.043480 0.011788
20 -0.011594 -0.016202 -0.050286
21 0.007191 -0.082070 0.004843
22 -0.038202 0.046061 -0.026122
23 0.027453 0.016184 -0.000302
24 0.031900 0.028930 -0.000715
25 0.006759 -0.018118 -0.001977
26 0.016589 0.007393 -0.057148
27 0.005862 -0.013397 0.009884
28 0.000694 -0.005168 0.046494
29 -0.004023 -0.018054 -0.033209
30 -0.005092 -0.024285 0.000685
31 0.005522 0.011452 0.018799
32 -0.001378 0.005096 0.024740
33 -0.010427 0.009149 0.010192
34 -0.007266 -0.006968 0.020684
35 0.004301 -0.015814 0.003389
36 0.010482 -0.000209 -0.007853
37 0.008253 0.019395 -0.011938
38 -0.018480 0.001426 -0.018864
39 -0.011044 0.042157 -0.005586
40 0.004739 0.024234 0.005101
41 0.021152 0.030664 -0.006108
42 -0.004268 -0.005145 -0.022264
43 -0.010297 -0.016217 0.002690
44 -0.012428 -0.017612 -0.017909
45 -0.004687 -0.012776 0.002553
46 0.010999 0.069611 0.048806
47 0.013470 -0.030990 0.005507
48 0.012266 0.002833 0.005995
49 -0.006976 0.009936 0.565083
50 -0.012029 -0.083041 0.353111
51 0.015270 -0.009067 0.065029
52 0.057584 -0.056518 0.438036
53 -0.004380 0.016774 0.086552
54 -0.046834 -0.069775 0.471594
55 -0.049851 0.055491 0.574097
56 0.011763 0.001540 0.260356
57 0.040697 0.047202 0.499268
58 -0.071124 -0.000962 0.089777
59 0.002948 0.012898 0.185355
60 0.033444 0.052734 0.000757
61 -0.010915 0.038151 0.131956
62 -0.006701 -0.060160 -0.037403
63 0.079526 0.012395 0.049964
64 0.013515 -0.015732 -0.008485
65 -0.060205 0.007636 0.057019
66 -0.015408 -0.021968 0.060744
67 -0.017582 -0.028996 -0.100835
68 -0.002486 0.063863 -0.147255
69 -0.031003 -0.077531 -0.073827
70 -0.013368 0.052184 -0.072941
71 0.050423 -0.081986 -0.088572
72 0.021357 0.067823 -0.086782
73 0.001076 -0.001441 -0.054130
74 -0.003938 0.015193 -0.014888
75 -0.007584 0.001793 -0.033698
76 0.000195 0.013732 0.004233
77 0.010890 0.001540 -0.038439
78 0.006412 0.015368 -0.006053
79 0.002883 0.004998 0.020742
80 0.000640 -0.012269 0.014779
81 0.004277 0.013095 -0.009246
82 0.005498 -0.011862 0.013052
83 -0.004534 0.013586 0.000474
84 -0.004105 -0.015961 0.022018
85 -0.005087 0.035083 0.101500
86 -0.002590 0.038999 0.078839
87 -0.002518 0.035726 0.091671
88 -0.004213 0.041345 0.078653
89 0.005566 0.032387 0.108362
90 0.003910 0.038003 0.082807
91 -0.007590 -0.025913 -0.100207
92 -0.001800 -0.011857 -0.108237
93 0.001652 -0.028022 -0.101199
94 0.001865 -0.008377 -0.104892
95 0.004978 -0.028368 -0.110854
96 -0.000643 -0.006770 -0.105316
97 0.000330 0.023459 0.155063
98 0.001144 0.019988 0.159809
99 0.001237 0.022822 0.152328
100 0.001038 0.020884 0.159051
101 -0.001049 0.021882 0.152481
102 -0.000718 0.020491 0.159778
103 0.001932 -0.015095 0.013839
104 0.001937 -0.021042 0.015025
105 -0.002584 -0.014802 0.015031
106 -0.001257 -0.019233 0.013797
107 0.001056 -0.013719 0.016100
108 0.000493 -0.018497 0.017076
109 0.001229 -0.170079 -0.168362
110 0.000699 -0.169647 -0.172130
111 -0.001442 -0.169176 -0.168588
112 -0.000783 -0.168998 -0.171594
113 -0.000860 -0.168179 -0.168413
114 -0.000851 -0.170591 -0.171529
115 -0.001612 0.067806 -0.202132
116 -0.001737 0.071590 -0.203453
117 0.000885 0.067525 -0.201151
118 0.000008 0.069759 -0.204553
119 0.000416 0.065526 -0.204482
120 -0.000124 0.070941 -0.203265
121 -0.000519 0.067596 -0.341895
122 -0.000379 0.066325 -0.338673
123 -0.000022 0.068558 -0.336792
124 0.000243 0.067270 -0.335562
125 0.000400 0.067022 -0.349829
126 0.000323 0.064968 -0.350023
127 -0.000073 -0.029939 -0.205637
128 -0.000011 -0.030618 -0.207896
129 0.000030 -0.030800 -0.210585
130 -0.000041 -0.031101 -0.210071
131 0.000054 -0.028808 -0.197333
132 -0.000016 -0.029014 -0.196281
133 -0.057661 -0.076123 0.009271
----------------------------------------
Tot 0.049095 -0.253677 -1.415061
----------------------------------------
Max 0.574097
Res 0.096413 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.082070 constrained
Stress-tensor-Voigt (kbar): -19.27 -18.81 -9.29 -0.11 -0.42 0.03
(Free)E + p*V (eV/cell) -117929.0430
Target enthalpy (eV/cell) -117981.2870
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 1.816 -0.020 1.732 1.747 1.734 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.746 1.848 -0.027 1.659 1.905 1.620 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.642 1.893 1.641 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.638 1.865 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.747 1.864 -0.033 1.632 1.864 1.669 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.752 1.847 -0.027 1.627 1.911 1.658 -0.075 -0.140 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.629 1.897 1.648 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.020 1.734 1.745 1.737 -0.095 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.027 1.662 1.906 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.743 1.866 -0.033 1.659 1.868 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.773 1.817 -0.023 1.748 1.749 1.740 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.760 1.741 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.039 1.747 1.750 1.743 -0.099 -0.106 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.798 1.858 -0.040 1.760 1.745 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.790 1.859 -0.040 1.747 1.753 1.741 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.833 1.859 -0.046 1.784 1.749 1.772 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.758 1.739 1.756 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.791 1.859 -0.040 1.750 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.823 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.043 1.769 1.763 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 1.764 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 1.765 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 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.768 -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 1.735 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.138 0.314 0.257 1.954 1.974 1.964 1.973 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.236 0.234
15 11.156 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.215
16 11.138 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.234
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.969 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.147 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.245
19 11.147 0.329 0.247 1.949 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.153 0.294 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.153 0.294 0.303 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.133 0.320 0.248 1.955 1.972 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.327 0.251 1.965 1.974 1.969 1.976 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.389 0.209 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.224 0.232
39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.230
40 11.195 0.382 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.229 0.227 0.231
42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.231
43 11.195 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.228 0.230
47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.187 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
65 11.170 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 0.233
66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
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 11.176 0.345 0.229 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
70 11.174 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 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 0.344 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 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 0.244 1.975 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 2.042 0.502 0.035 0.201 0.233 0.209 0.115 0.073 0.112
0.139 0.104 0.070 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1435 MB
siesta: ==============================
Begin CG move = 72
==============================
outcoor: Atomic coordinates (fractional):
0.46415606 0.42783593 0.38018101 1 1 O
0.48288103 0.91233520 0.37784188 1 2 O
0.98757765 0.17017288 0.37590352 1 3 O
0.98203317 0.67183593 0.37930145 1 4 O
0.64777952 0.17002565 0.37588893 1 5 O
0.65330584 0.67179837 0.38006859 1 6 O
0.81724178 0.42110700 0.37785415 1 7 O
0.81759281 0.92355669 0.37586384 1 8 O
0.16852601 0.42891184 0.37880313 1 9 O
0.15258172 0.91210027 0.37721206 1 10 O
0.31756290 0.15912134 0.37988039 1 11 O
0.31687891 0.64925412 0.38014155 1 12 O
0.65085198 0.33786291 0.36800472 2 13 Zn
0.65273561 0.83689322 0.36776719 2 14 Zn
0.98424464 0.33810462 0.36794235 2 15 Zn
0.98230094 0.83734089 0.36757995 2 16 Zn
0.31769823 0.30773528 0.36159933 2 17 Zn
0.31812195 0.82915207 0.36805833 2 18 Zn
0.48443211 0.07841031 0.36767463 2 19 Zn
0.50705082 0.59766197 0.36122862 2 20 Zn
0.15085452 0.07879028 0.36762490 2 21 Zn
0.12953266 0.60371395 0.35964163 2 22 Zn
0.81764690 0.08946053 0.36582723 2 23 Zn
0.81727810 0.58807203 0.36806777 2 24 Zn
0.64825308 0.33188970 0.32453891 1 25 O
0.65036917 0.82813294 0.32387010 1 26 O
0.98646207 0.33227831 0.32446286 1 27 O
0.98447709 0.82821564 0.32349078 1 28 O
0.31759194 0.32936283 0.32151685 1 29 O
0.31776856 0.82835461 0.32479698 1 30 O
0.48319445 0.08080107 0.32331619 1 31 O
0.48267541 0.58176230 0.32112522 1 32 O
0.15219394 0.08074051 0.32327869 1 33 O
0.15013197 0.58352697 0.31985186 1 34 O
0.81762915 0.08164720 0.32234920 1 35 O
0.81488723 0.58021528 0.32386358 1 36 O
0.81743033 0.41221561 0.31023626 2 37 Zn
0.81741073 0.91266481 0.30981723 2 38 Zn
0.14962713 0.41241944 0.30886311 2 39 Zn
0.15094364 0.91267284 0.30988484 2 40 Zn
0.48556491 0.41231048 0.30881803 2 41 Zn
0.48450395 0.91285574 0.30999711 2 42 Zn
0.64999441 0.16399764 0.30929972 2 43 Zn
0.65317657 0.66439848 0.30783110 2 44 Zn
0.31768966 0.16042246 0.30772515 2 45 Zn
0.31777972 0.67003636 0.30732149 2 46 Zn
0.98539369 0.16414074 0.30934832 2 47 Zn
0.97467181 0.66429056 0.30772662 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
0.31497129 0.50126344 0.39111674 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 -7.4808 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2127 -117981.2355 -117981.3118 0.0130 -5.0827
Dipole moment in unit cell = -0.0000 0.0000 -7.1478 D
Electric field for dipole correction = 0.000000 -0.000000 0.001976 Ry/Bohr/e
siesta: 2 -117981.2456 -117981.2140 -117981.2900 0.0631 -5.1329
Dipole moment in unit cell = -0.0000 0.0000 -7.4682 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: 3 -117981.2125 -117981.2342 -117981.3178 0.0121 -5.0859
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 -117981.2124 -117981.2337 -117981.3100 0.0118 -5.0866
Dipole moment in unit cell = -0.0000 0.0000 -7.4682 D
Electric field for dipole correction = 0.000000 -0.000000 0.002064 Ry/Bohr/e
siesta: 5 -117981.2125 -117981.2298 -117981.3062 0.0097 -5.0887
Dipole moment in unit cell = -0.0000 0.0000 -7.4614 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 6 -117981.2123 -117981.2229 -117981.2991 0.0058 -5.0912
Dipole moment in unit cell = -0.0000 0.0000 -7.4605 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: 7 -117981.2122 -117981.2192 -117981.2957 0.0038 -5.0922
Dipole moment in unit cell = -0.0000 0.0000 -7.4929 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: 8 -117981.2122 -117981.2153 -117981.2920 0.0028 -5.0884
Dipole moment in unit cell = -0.0000 0.0000 -7.4839 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 9 -117981.2120 -117981.2137 -117981.2899 0.0009 -5.0896
Dipole moment in unit cell = -0.0000 0.0000 -7.4855 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 10 -117981.2120 -117981.2134 -117981.2898 0.0008 -5.0893
Dipole moment in unit cell = -0.0000 0.0000 -7.4816 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 11 -117981.2122 -117981.2127 -117981.2891 0.0006 -5.0890
Dipole moment in unit cell = -0.0000 0.0000 -7.4789 D
Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e
siesta: 12 -117981.2122 -117981.2125 -117981.2888 0.0002 -5.0891
Dipole moment in unit cell = -0.0000 0.0000 -7.4759 D
Electric field for dipole correction = 0.000000 -0.000000 0.002066 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2123
siesta: Atomic forces (eV/Ang):
1 0.022314 -0.014367 0.001002
2 -0.000148 -0.024790 -0.002933
3 -0.029459 0.004932 -0.011429
4 0.022848 0.008458 0.018701
5 -0.002478 0.003626 -0.003277
6 0.021955 0.035962 -0.011886
7 0.009426 -0.012893 0.011666
8 -0.003083 -0.018072 0.026906
9 0.009675 -0.000452 0.010043
10 -0.000249 0.018137 0.025470
11 0.016969 0.009794 -0.027899
12 0.006489 0.019908 -0.018087
13 0.011056 -0.003699 0.006277
14 -0.025042 -0.001533 -0.019325
15 -0.013628 0.002951 0.011399
16 -0.009760 -0.021439 -0.013262
17 -0.003497 0.009216 0.020822
18 0.004487 -0.003066 0.009807
19 0.001297 0.025724 0.012619
20 0.001297 -0.010243 -0.031419
21 0.003733 -0.048611 0.007609
22 -0.021051 0.044436 -0.021682
23 0.017273 0.001934 -0.001504
24 0.023938 0.018863 0.000488
25 0.007890 -0.012974 -0.002406
26 0.010894 0.005265 -0.055808
27 -0.000152 -0.014250 0.004641
28 0.000488 -0.005364 0.045186
29 0.001039 -0.011856 -0.028534
30 -0.003366 -0.006534 0.008417
31 0.001153 0.005403 0.017951
32 -0.003399 0.000903 0.009902
33 -0.003148 0.004619 0.012108
34 -0.003300 -0.006569 0.005631
35 0.000293 -0.014654 -0.000955
36 0.010061 0.005831 -0.011038
37 0.005752 0.012891 -0.008738
38 -0.001725 -0.002648 -0.011176
39 -0.007857 0.024651 -0.004237
40 -0.000929 0.018684 0.007653
41 0.016183 0.018429 -0.001114
42 -0.004914 -0.001010 -0.016852
43 -0.008748 -0.016677 0.000543
44 -0.009204 -0.011790 -0.014416
45 -0.001780 -0.011925 0.004698
46 0.006360 0.045711 0.028288
47 0.008610 -0.023052 0.005135
48 0.013391 0.005516 0.000260
49 -0.006628 0.010023 0.566276
50 -0.012845 -0.082313 0.349576
51 0.014892 -0.008148 0.065601
52 0.058498 -0.055504 0.431524
53 -0.004249 0.017702 0.085079
54 -0.046859 -0.069552 0.468510
55 -0.049508 0.055617 0.573308
56 0.011568 0.000350 0.259571
57 0.040577 0.047579 0.498393
58 -0.071036 -0.002782 0.090541
59 0.002863 0.012993 0.182501
60 0.033489 0.051476 0.005669
61 -0.011298 0.038199 0.131643
62 -0.006077 -0.060277 -0.037908
63 0.079847 0.013076 0.050038
64 0.012229 -0.015006 -0.008979
65 -0.060105 0.008261 0.056007
66 -0.014735 -0.021188 0.060395
67 -0.018094 -0.029271 -0.100647
68 -0.002412 0.062570 -0.147860
69 -0.030976 -0.077461 -0.073571
70 -0.013977 0.051580 -0.071905
71 0.050966 -0.082587 -0.088324
72 0.021827 0.067913 -0.087489
73 0.001007 -0.001326 -0.054075
74 -0.004075 0.015045 -0.014522
75 -0.007523 0.001657 -0.033493
76 0.000350 0.013653 0.004584
77 0.010937 0.001553 -0.038274
78 0.006403 0.015122 -0.006067
79 0.002932 0.005128 0.021059
80 0.000829 -0.012127 0.015013
81 0.004220 0.013139 -0.008931
82 0.005521 -0.011895 0.013266
83 -0.004521 0.013730 0.000742
84 -0.004280 -0.016063 0.022420
85 -0.005123 0.035046 0.101328
86 -0.002468 0.038909 0.078742
87 -0.002493 0.035718 0.091576
88 -0.004339 0.041292 0.078615
89 0.005580 0.032359 0.108260
90 0.003921 0.037977 0.082486
91 -0.007617 -0.025849 -0.100387
92 -0.001768 -0.011815 -0.108391
93 0.001667 -0.028049 -0.101416
94 0.001870 -0.008235 -0.105040
95 0.004987 -0.028371 -0.111089
96 -0.000680 -0.006670 -0.105550
97 0.000310 0.023432 0.155127
98 0.001199 0.019966 0.159829
99 0.001237 0.022817 0.152334
100 0.000999 0.020860 0.159091
101 -0.001054 0.021858 0.152525
102 -0.000742 0.020467 0.159811
103 0.001938 -0.015082 0.013876
104 0.001921 -0.021080 0.015064
105 -0.002582 -0.014777 0.015026
106 -0.001253 -0.019249 0.013832
107 0.001052 -0.013709 0.016105
108 0.000470 -0.018493 0.017119
109 0.001232 -0.170008 -0.168365
110 0.000693 -0.169582 -0.172133
111 -0.001453 -0.169090 -0.168583
112 -0.000781 -0.168935 -0.171571
113 -0.000852 -0.168100 -0.168404
114 -0.000849 -0.170524 -0.171542
115 -0.001608 0.067758 -0.202143
116 -0.001743 0.071538 -0.203482
117 0.000890 0.067473 -0.201173
118 0.000010 0.069714 -0.204587
119 0.000407 0.065484 -0.204502
120 -0.000127 0.070886 -0.203287
121 -0.000521 0.067584 -0.341912
122 -0.000376 0.066301 -0.338711
123 -0.000017 0.068533 -0.336813
124 0.000241 0.067242 -0.335599
125 0.000409 0.066982 -0.349863
126 0.000326 0.064949 -0.350058
127 -0.000074 -0.029930 -0.205579
128 -0.000011 -0.030609 -0.207837
129 0.000031 -0.030791 -0.210526
130 -0.000040 -0.031090 -0.210012
131 0.000054 -0.028799 -0.197275
132 -0.000016 -0.029003 -0.196223
133 -0.034396 -0.051415 0.007363
----------------------------------------
Tot 0.046174 -0.269865 -1.399034
----------------------------------------
Max 0.573308
Res 0.095719 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.055808 constrained
Stress-tensor-Voigt (kbar): -19.30 -18.85 -9.32 -0.11 -0.43 0.04
(Free)E + p*V (eV/cell) -117928.9219
Target enthalpy (eV/cell) -117981.2887
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 1.816 -0.020 1.732 1.747 1.734 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.747 1.848 -0.027 1.659 1.905 1.620 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.642 1.894 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.639 1.865 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.633 1.865 1.669 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.752 1.847 -0.027 1.627 1.911 1.658 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.026 1.629 1.897 1.648 -0.076 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.020 1.734 1.745 1.737 -0.095 -0.083 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.027 1.662 1.906 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.743 1.866 -0.033 1.659 1.868 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.817 -0.023 1.747 1.749 1.740 -0.107 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.760 1.741 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.039 1.747 1.750 1.743 -0.099 -0.106 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.760 1.745 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.790 1.859 -0.040 1.747 1.753 1.742 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.833 1.859 -0.046 1.784 1.749 1.772 -0.111 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.758 1.739 1.756 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.791 1.859 -0.040 1.750 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.823 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.768 -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 1.735 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 11.160 0.361 0.222 1.970 1.979 1.970 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.138 0.315 0.257 1.954 1.974 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.236 0.234
15 11.155 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.215
16 11.138 0.313 0.258 1.954 1.975 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.230 0.236 0.234
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.147 0.333 0.236 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.244
19 11.147 0.329 0.247 1.949 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.152 0.293 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.153 0.294 0.304 1.972 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.230 0.222
23 11.132 0.319 0.249 1.955 1.973 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.327 0.251 1.965 1.974 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.389 0.209 1.976 1.979 1.974 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.224 0.232
39 11.164 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.195 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.334 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.225 0.231
43 11.195 0.386 0.210 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.166 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.228 0.230
47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.187 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
65 11.170 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 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
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 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 11.174 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 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 0.344 0.230 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
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 0.233 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 2.042 0.503 0.035 0.201 0.233 0.209 0.116 0.073 0.112
0.139 0.104 0.070 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 27. Mean atomic displacement = 0.0044
* Maximum dynamic memory allocated = 1437 MB
siesta: ==============================
Begin CG move = 73
==============================
outcoor: Atomic coordinates (fractional):
0.46426955 0.42770398 0.38019279 1 1 O
0.48280881 0.91208792 0.37795984 1 2 O
0.98736712 0.17017068 0.37587345 1 3 O
0.98220877 0.67178774 0.37940337 1 4 O
0.64772186 0.17002595 0.37588164 1 5 O
0.65342926 0.67219528 0.38007495 1 6 O
0.81728368 0.42120603 0.37791021 1 7 O
0.81721147 0.92345153 0.37607183 1 8 O
0.16854188 0.42894918 0.37880322 1 9 O
0.15277367 0.91218348 0.37735041 1 10 O
0.31769204 0.15909718 0.37982760 1 11 O
0.31675736 0.64929609 0.38011637 1 12 O
0.65102903 0.33785420 0.36801070 2 13 Zn
0.65239853 0.83696371 0.36766373 2 14 Zn
0.98411925 0.33816252 0.36795394 2 15 Zn
0.98212339 0.83732544 0.36773908 2 16 Zn
0.31768272 0.30768699 0.36161402 2 17 Zn
0.31824409 0.82905358 0.36807708 2 18 Zn
0.48444782 0.07841593 0.36771947 2 19 Zn
0.50717975 0.59759226 0.36118958 2 20 Zn
0.15089430 0.07849860 0.36765118 2 21 Zn
0.12947395 0.60429681 0.35959981 2 22 Zn
0.81774487 0.08934605 0.36582504 2 23 Zn
0.81739626 0.58825918 0.36807136 2 24 Zn
0.64838224 0.33181445 0.32454325 1 25 O
0.65043907 0.82822234 0.32376406 1 26 O
0.98631015 0.33216255 0.32445373 1 27 O
0.98444843 0.82817822 0.32367869 1 28 O
0.31766787 0.32931044 0.32146710 1 29 O
0.31775636 0.82838480 0.32484750 1 30 O
0.48314849 0.08077182 0.32336975 1 31 O
0.48263809 0.58171996 0.32111988 1 32 O
0.15223131 0.08070815 0.32331576 1 33 O
0.15007112 0.58344966 0.31982327 1 34 O
0.81757498 0.08151640 0.32233412 1 35 O
0.81500846 0.58039225 0.32383052 1 36 O
0.81742949 0.41234645 0.31021014 2 37 Zn
0.81760498 0.91261859 0.30980704 2 38 Zn
0.14954632 0.41247234 0.30885142 2 39 Zn
0.15081358 0.91272675 0.30993735 2 40 Zn
0.48572984 0.41237621 0.30882723 2 41 Zn
0.48441977 0.91286807 0.30998315 2 42 Zn
0.64986462 0.16383487 0.30929664 2 43 Zn
0.65309051 0.66434501 0.30780972 2 44 Zn
0.31769501 0.16031275 0.30774333 2 45 Zn
0.31779320 0.67030669 0.30734876 2 46 Zn
0.98544700 0.16402315 0.30936315 2 47 Zn
0.97481294 0.66450618 0.30772301 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
0.31468884 0.50086246 0.39112832 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 -7.4610 D
Electric field for dipole correction = 0.000000 -0.000000 0.002062 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2139 -117981.1604 -117981.2367 0.0172 -5.1021
Dipole moment in unit cell = -0.0000 0.0000 -8.5211 D
Electric field for dipole correction = 0.000000 -0.000000 0.002355 Ry/Bohr/e
siesta: 2 -117981.3506 -117981.1887 -117981.2661 0.4185 -4.8926
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: 3 -117981.2141 -117981.1631 -117981.2379 0.0159 -5.0941
Dipole moment in unit cell = -0.0000 0.0000 -7.5228 D
Electric field for dipole correction = 0.000000 -0.000000 0.002079 Ry/Bohr/e
siesta: 4 -117981.2141 -117981.1638 -117981.2397 0.0157 -5.0935
Dipole moment in unit cell = -0.0000 0.0000 -7.4995 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 5 -117981.2133 -117981.1698 -117981.2456 0.0142 -5.0934
Dipole moment in unit cell = -0.0000 0.0000 -7.5172 D
Electric field for dipole correction = 0.000000 -0.000000 0.002078 Ry/Bohr/e
siesta: 6 -117981.2134 -117981.1769 -117981.2535 0.0119 -5.0896
Dipole moment in unit cell = -0.0000 0.0000 -7.5409 D
Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e
siesta: 7 -117981.2137 -117981.1861 -117981.2623 0.0088 -5.0851
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: 8 -117981.2141 -117981.2030 -117981.2786 0.0033 -5.0880
Dipole moment in unit cell = -0.0000 0.0000 -7.4698 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: 9 -117981.2138 -117981.2070 -117981.2826 0.0047 -5.0933
Dipole moment in unit cell = -0.0000 0.0000 -7.4720 D
Electric field for dipole correction = 0.000000 -0.000000 0.002065 Ry/Bohr/e
siesta: 10 -117981.2137 -117981.2090 -117981.2853 0.0022 -5.0932
Dipole moment in unit cell = -0.0000 0.0000 -7.4766 D
Electric field for dipole correction = 0.000000 -0.000000 0.002067 Ry/Bohr/e
siesta: 11 -117981.2136 -117981.2100 -117981.2863 0.0020 -5.0927
Dipole moment in unit cell = -0.0000 0.0000 -7.4867 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 12 -117981.2136 -117981.2115 -117981.2879 0.0010 -5.0915
Dipole moment in unit cell = -0.0000 0.0000 -7.4990 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 13 -117981.2136 -117981.2125 -117981.2888 0.0006 -5.0904
Dipole moment in unit cell = -0.0000 0.0000 -7.4993 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 14 -117981.2135 -117981.2126 -117981.2887 0.0009 -5.0905
Dipole moment in unit cell = -0.0000 0.0000 -7.4961 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 15 -117981.2135 -117981.2131 -117981.2892 0.0003 -5.0913
Dipole moment in unit cell = -0.0000 0.0000 -7.4963 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2132
siesta: Atomic forces (eV/Ang):
1 -0.010449 0.012796 0.002370
2 0.002786 0.034741 -0.020609
3 0.016084 -0.002994 -0.010625
4 0.005356 0.007987 0.033171
5 0.019873 -0.002028 -0.004442
6 -0.004685 -0.027197 -0.038710
7 0.000377 0.005507 0.001873
8 0.010837 -0.002295 -0.017042
9 -0.054888 -0.044847 -0.015575
10 -0.024780 -0.033874 0.025607
11 -0.016273 -0.002428 -0.007478
12 0.019679 -0.075045 0.000349
13 -0.002950 -0.001414 0.004137
14 0.030589 0.014749 0.008663
15 0.007397 -0.006820 0.001751
16 0.003915 0.017873 -0.043199
17 0.000185 0.024000 -0.041031
18 -0.032205 0.011473 0.022752
19 0.009464 -0.024872 0.003746
20 -0.001616 0.008894 0.042176
21 -0.014438 0.047638 0.001836
22 0.010023 0.038141 -0.006846
23 -0.029931 -0.015272 0.003534
24 0.007842 -0.013160 0.004945
25 0.006216 -0.009444 -0.003241
26 0.001396 -0.001937 -0.024485
27 0.014061 -0.003137 0.008340
28 0.009612 0.003600 0.012734
29 -0.008615 -0.005544 0.004537
30 -0.007164 0.008509 0.004425
31 0.001860 -0.006620 0.011148
32 -0.004456 0.013890 0.001412
33 -0.007235 0.002529 0.011670
34 0.010316 0.015285 0.017871
35 0.005484 -0.012571 0.008559
36 0.003417 -0.003901 0.005033
37 0.006961 -0.012106 -0.014561
38 -0.009196 -0.000564 -0.014847
39 -0.001222 -0.009560 0.005755
40 0.000782 -0.008139 0.001609
41 -0.001040 -0.009331 -0.001044
42 -0.000983 0.006990 -0.021957
43 0.002962 -0.000258 0.007435
44 0.003606 -0.014646 -0.012785
45 0.000224 0.000937 -0.000033
46 0.003317 -0.008735 0.002676
47 -0.002135 -0.013785 0.000501
48 -0.006403 0.005327 0.004664
49 -0.007288 0.012106 0.559590
50 -0.007338 -0.084619 0.348827
51 0.012296 -0.007172 0.058289
52 0.055407 -0.058512 0.452820
53 -0.000773 0.019151 0.085132
54 -0.049291 -0.068643 0.466865
55 -0.050518 0.053303 0.574183
56 0.011191 -0.000242 0.251136
57 0.040884 0.044776 0.501338
58 -0.070903 0.002862 0.092161
59 0.003136 0.008047 0.187320
60 0.033781 0.054232 0.018453
61 -0.010145 0.040097 0.132010
62 -0.006596 -0.060024 -0.038051
63 0.077996 0.015149 0.048157
64 0.010401 -0.016766 -0.009134
65 -0.059432 0.009971 0.056226
66 -0.012250 -0.022601 0.061642
67 -0.017272 -0.029711 -0.095830
68 -0.003792 0.061816 -0.149153
69 -0.029400 -0.078957 -0.072728
70 -0.012641 0.052700 -0.077237
71 0.048764 -0.082509 -0.087939
72 0.021745 0.067213 -0.086353
73 0.000878 -0.001658 -0.053914
74 -0.003778 0.015292 -0.014135
75 -0.007280 0.001367 -0.033791
76 0.000416 0.013907 0.003755
77 0.010805 0.001153 -0.038840
78 0.006019 0.015534 -0.006155
79 0.002891 0.005045 0.020386
80 0.000731 -0.011817 0.014935
81 0.003884 0.013141 -0.009233
82 0.005430 -0.011937 0.013377
83 -0.004079 0.013480 0.000578
84 -0.004128 -0.015873 0.023022
85 -0.004855 0.035083 0.101583
86 -0.002309 0.038938 0.078498
87 -0.002620 0.035804 0.092000
88 -0.004125 0.041201 0.078897
89 0.005425 0.032425 0.108208
90 0.003542 0.037698 0.082525
91 -0.007441 -0.025911 -0.100130
92 -0.001657 -0.011668 -0.108307
93 0.001674 -0.028222 -0.101456
94 0.002030 -0.008243 -0.105155
95 0.004797 -0.028232 -0.110706
96 -0.000942 -0.006592 -0.105575
97 0.000351 0.023426 0.155040
98 0.001159 0.020006 0.159713
99 0.001176 0.022815 0.152343
100 0.000963 0.020864 0.159101
101 -0.001017 0.021865 0.152498
102 -0.000658 0.020505 0.159884
103 0.001927 -0.015043 0.013935
104 0.001912 -0.021063 0.015132
105 -0.002527 -0.014789 0.015003
106 -0.001206 -0.019253 0.013844
107 0.001008 -0.013709 0.016098
108 0.000455 -0.018488 0.017030
109 0.001202 -0.170038 -0.168341
110 0.000627 -0.169651 -0.172063
111 -0.001417 -0.169160 -0.168535
112 -0.000719 -0.168985 -0.171538
113 -0.000856 -0.168116 -0.168413
114 -0.000840 -0.170575 -0.171554
115 -0.001579 0.067791 -0.202133
116 -0.001689 0.071570 -0.203464
117 0.000848 0.067515 -0.201157
118 -0.000030 0.069738 -0.204603
119 0.000423 0.065516 -0.204450
120 -0.000142 0.070887 -0.203228
121 -0.000513 0.067546 -0.342098
122 -0.000368 0.066287 -0.338884
123 -0.000016 0.068503 -0.336990
124 0.000245 0.067234 -0.335765
125 0.000398 0.066966 -0.350039
126 0.000310 0.064933 -0.350239
127 -0.000072 -0.029904 -0.205370
128 -0.000009 -0.030580 -0.207635
129 0.000030 -0.030762 -0.210316
130 -0.000040 -0.031060 -0.209809
131 0.000053 -0.028773 -0.197065
132 -0.000019 -0.028976 -0.196022
133 0.054678 0.088834 -0.019817
----------------------------------------
Tot 0.011272 -0.276200 -1.435049
----------------------------------------
Max 0.574183
Res 0.096020 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.088834 constrained
Stress-tensor-Voigt (kbar): -19.20 -18.81 -9.27 -0.13 -0.47 0.03
(Free)E + p*V (eV/cell) -117929.1446
Target enthalpy (eV/cell) -117981.2894
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 1.816 -0.020 1.731 1.747 1.733 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.746 1.849 -0.027 1.659 1.905 1.619 -0.077 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.738 1.846 -0.026 1.642 1.893 1.643 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.746 1.865 -0.033 1.631 1.863 1.669 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.752 1.847 -0.027 1.627 1.910 1.658 -0.076 -0.140 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.737 1.847 -0.025 1.628 1.896 1.647 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.020 1.735 1.744 1.738 -0.095 -0.083 -0.102
0.007 0.004 0.003 0.006 0.008
10 6.748 1.847 -0.027 1.661 1.905 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.865 -0.033 1.659 1.869 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.770 1.817 -0.023 1.744 1.749 1.740 -0.106 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.790 1.859 -0.039 1.747 1.751 1.743 -0.099 -0.106 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.790 1.859 -0.039 1.747 1.751 1.742 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.758 1.739 1.757 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.750 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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 1.765 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 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.768 -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 1.735 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 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.139 0.314 0.258 1.954 1.974 1.965 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.155 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.215
16 11.139 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.147 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008
0.007 0.010 0.008 0.009 0.206 0.234 0.245
19 11.147 0.329 0.247 1.949 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.153 0.295 0.301 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.153 0.294 0.304 1.973 1.977 1.968 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.207 0.230 0.222
23 11.133 0.320 0.248 1.955 1.972 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.328 0.250 1.965 1.974 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.389 0.209 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.225 0.232
39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.230
40 11.196 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.231
43 11.195 0.386 0.210 1.975 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.183 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.236
46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.228 0.230
47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.187 0.342 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
65 11.170 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 0.230 0.233
66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 11.174 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 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 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 0.229 0.231
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 0.233 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 0.504 0.035 0.201 0.233 0.209 0.116 0.073 0.112
0.139 0.104 0.070 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1438 MB
siesta: ==============================
Begin CG move = 74
==============================
outcoor: Atomic coordinates (fractional):
0.46423969 0.42773869 0.38018969 1 1 O
0.48282781 0.91215298 0.37792880 1 2 O
0.98742251 0.17017126 0.37588136 1 3 O
0.98216257 0.67180041 0.37937656 1 4 O
0.64773703 0.17002587 0.37588355 1 5 O
0.65339679 0.67209086 0.38007328 1 6 O
0.81727266 0.42117998 0.37789546 1 7 O
0.81731180 0.92347919 0.37601711 1 8 O
0.16853770 0.42893935 0.37880320 1 9 O
0.15272317 0.91216159 0.37731401 1 10 O
0.31765806 0.15910354 0.37984149 1 11 O
0.31678934 0.64928505 0.38012300 1 12 O
0.65098245 0.33785650 0.36800913 2 13 Zn
0.65248722 0.83694516 0.36769095 2 14 Zn
0.98415224 0.33814729 0.36795089 2 15 Zn
0.98217010 0.83732951 0.36769721 2 16 Zn
0.31768680 0.30769970 0.36161015 2 17 Zn
0.31821196 0.82907949 0.36807214 2 18 Zn
0.48444369 0.07841445 0.36770768 2 19 Zn
0.50714583 0.59761060 0.36119985 2 20 Zn
0.15088383 0.07857534 0.36764427 2 21 Zn
0.12948940 0.60414346 0.35961081 2 22 Zn
0.81771909 0.08937617 0.36582562 2 23 Zn
0.81736517 0.58820994 0.36807042 2 24 Zn
0.64834826 0.33183425 0.32454211 1 25 O
0.65042068 0.82819881 0.32379196 1 26 O
0.98635012 0.33219301 0.32445613 1 27 O
0.98445597 0.82818806 0.32362925 1 28 O
0.31764789 0.32932422 0.32148019 1 29 O
0.31775957 0.82837686 0.32483421 1 30 O
0.48316059 0.08077952 0.32335566 1 31 O
0.48264791 0.58173110 0.32112129 1 32 O
0.15222148 0.08071666 0.32330601 1 33 O
0.15008713 0.58347000 0.31983079 1 34 O
0.81758924 0.08155081 0.32233809 1 35 O
0.81497656 0.58034569 0.32383922 1 36 O
0.81742971 0.41231203 0.31021701 2 37 Zn
0.81755388 0.91263075 0.30980972 2 38 Zn
0.14956758 0.41245842 0.30885449 2 39 Zn
0.15084780 0.91271257 0.30992354 2 40 Zn
0.48568645 0.41235892 0.30882481 2 41 Zn
0.48444192 0.91286483 0.30998683 2 42 Zn
0.64989876 0.16387769 0.30929745 2 43 Zn
0.65311315 0.66435908 0.30781535 2 44 Zn
0.31769360 0.16034161 0.30773855 2 45 Zn
0.31778965 0.67023557 0.30734158 2 46 Zn
0.98543297 0.16405409 0.30935925 2 47 Zn
0.97477581 0.66444945 0.30772396 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
0.31476315 0.50096796 0.39112528 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 -7.4990 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2139 -117981.2272 -117981.3034 0.0029 -5.0881
Dipole moment in unit cell = -0.0000 0.0000 -7.2745 D
Electric field for dipole correction = 0.000000 -0.000000 0.002011 Ry/Bohr/e
siesta: 2 -117981.2219 -117981.2157 -117981.2916 0.0698 -5.1153
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: 3 -117981.2138 -117981.2265 -117981.3087 0.0015 -5.0895
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: 4 -117981.2137 -117981.2261 -117981.3023 0.0014 -5.0900
Dipole moment in unit cell = -0.0000 0.0000 -7.4878 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 5 -117981.2137 -117981.2243 -117981.3005 0.0011 -5.0907
Dipole moment in unit cell = -0.0000 0.0000 -7.4819 D
Electric field for dipole correction = 0.000000 -0.000000 0.002068 Ry/Bohr/e
siesta: 6 -117981.2136 -117981.2215 -117981.2977 0.0008 -5.0918
Dipole moment in unit cell = -0.0000 0.0000 -7.4841 D
Electric field for dipole correction = 0.000000 -0.000000 0.002069 Ry/Bohr/e
siesta: 7 -117981.2136 -117981.2196 -117981.2960 0.0006 -5.0917
Dipole moment in unit cell = -0.0000 0.0000 -7.4909 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: 8 -117981.2136 -117981.2180 -117981.2944 0.0006 -5.0910
Dipole moment in unit cell = -0.0000 0.0000 -7.4951 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 9 -117981.2137 -117981.2160 -117981.2922 0.0002 -5.0906
Dipole moment in unit cell = -0.0000 0.0000 -7.4933 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2157
siesta: Atomic forces (eV/Ang):
1 0.000941 0.004322 0.001863
2 0.001839 0.020787 -0.015420
3 0.005118 -0.001190 -0.011524
4 0.009664 0.007198 0.030182
5 0.014338 -0.001135 -0.004569
6 0.002108 -0.012048 -0.032599
7 0.002371 0.001429 0.004426
8 0.007221 -0.005344 -0.005273
9 -0.037487 -0.032999 -0.009356
10 -0.019390 -0.020435 0.025956
11 -0.008677 0.000576 -0.012654
12 0.016899 -0.050697 -0.005632
13 0.000390 -0.002527 0.005051
14 0.018518 0.009383 -0.000481
15 0.001529 -0.003545 0.004492
16 0.001234 0.011359 -0.032467
17 0.000161 0.020838 -0.026866
18 -0.023137 0.006409 0.019005
19 0.007321 -0.012183 0.006560
20 -0.001079 0.004332 0.024653
21 -0.008909 0.023964 0.002805
22 0.002201 0.042882 -0.011224
23 -0.016810 -0.010548 0.002305
24 0.012275 -0.005009 0.005028
25 0.006932 -0.010035 -0.003065
26 0.004046 0.000351 -0.031733
27 0.010657 -0.005920 0.007357
28 0.007397 0.001908 0.022542
29 -0.006240 -0.007129 -0.003715
30 -0.006157 0.004617 0.005626
31 0.002057 -0.004123 0.013368
32 -0.003852 0.010718 0.003409
33 -0.006635 0.003114 0.011611
34 0.006918 0.009546 0.014811
35 0.004242 -0.013299 0.006676
36 0.004836 -0.001715 0.001595
37 0.006859 -0.007010 -0.013302
38 -0.007473 -0.001267 -0.015358
39 -0.002822 -0.002170 0.003717
40 0.000599 -0.003625 0.001599
41 0.004509 -0.001428 -0.001504
42 -0.002076 0.005016 -0.021012
43 -0.000743 -0.005548 0.005193
44 -0.001601 -0.012109 -0.014131
45 -0.000338 -0.001812 0.000774
46 0.004889 0.010768 0.012950
47 0.000692 -0.017611 0.001417
48 -0.002523 0.003802 0.004414
49 -0.007217 0.011626 0.560939
50 -0.008178 -0.084055 0.348885
51 0.012799 -0.007573 0.059703
52 0.055931 -0.058075 0.448167
53 -0.001450 0.018743 0.084845
54 -0.048902 -0.068688 0.467096
55 -0.050416 0.053982 0.573870
56 0.011219 -0.000332 0.252743
57 0.040866 0.045397 0.500565
58 -0.070841 0.001826 0.091826
59 0.003163 0.009110 0.186147
60 0.033614 0.053631 0.015385
61 -0.010530 0.039691 0.132016
62 -0.006370 -0.060081 -0.037858
63 0.078502 0.014656 0.048535
64 0.010774 -0.016327 -0.009060
65 -0.059549 0.009547 0.056007
66 -0.012877 -0.022312 0.061377
67 -0.017472 -0.029593 -0.096788
68 -0.003480 0.062029 -0.149042
69 -0.029798 -0.078624 -0.072794
70 -0.012938 0.052438 -0.076401
71 0.049322 -0.082566 -0.087972
72 0.021745 0.067459 -0.086292
73 0.000877 -0.001558 -0.053972
74 -0.003866 0.015245 -0.014220
75 -0.007287 0.001440 -0.033744
76 0.000435 0.013841 0.003951
77 0.010832 0.001309 -0.038789
78 0.006104 0.015400 -0.006166
79 0.002888 0.005085 0.020587
80 0.000816 -0.011940 0.014856
81 0.003991 0.013162 -0.009144
82 0.005386 -0.011958 0.013258
83 -0.004197 0.013538 0.000627
84 -0.004166 -0.015936 0.022897
85 -0.004915 0.035056 0.101584
86 -0.002331 0.038934 0.078610
87 -0.002592 0.035767 0.091967
88 -0.004186 0.041234 0.078903
89 0.005453 0.032403 0.108268
90 0.003625 0.037757 0.082547
91 -0.007486 -0.025900 -0.100177
92 -0.001681 -0.011695 -0.108251
93 0.001667 -0.028184 -0.101427
94 0.002002 -0.008232 -0.105101
95 0.004851 -0.028260 -0.110772
96 -0.000891 -0.006606 -0.105543
97 0.000331 0.023417 0.155049
98 0.001180 0.019988 0.159745
99 0.001193 0.022813 0.152344
100 0.000971 0.020870 0.159114
101 -0.001026 0.021852 0.152511
102 -0.000675 0.020496 0.159870
103 0.001934 -0.015050 0.013913
104 0.001921 -0.021075 0.015110
105 -0.002552 -0.014776 0.014996
106 -0.001213 -0.019260 0.013835
107 0.001016 -0.013708 0.016104
108 0.000460 -0.018497 0.017050
109 0.001211 -0.170023 -0.168324
110 0.000642 -0.169632 -0.172059
111 -0.001426 -0.169136 -0.168526
112 -0.000733 -0.168970 -0.171532
113 -0.000856 -0.168103 -0.168393
114 -0.000845 -0.170559 -0.171532
115 -0.001587 0.067777 -0.202108
116 -0.001698 0.071563 -0.203454
117 0.000857 0.067500 -0.201139
118 -0.000021 0.069735 -0.204586
119 0.000421 0.065506 -0.204440
120 -0.000139 0.070890 -0.203231
121 -0.000507 0.067566 -0.341977
122 -0.000366 0.066310 -0.338765
123 -0.000018 0.068529 -0.336870
124 0.000249 0.067250 -0.335651
125 0.000402 0.066986 -0.349922
126 0.000313 0.064953 -0.350114
127 -0.000072 -0.029927 -0.205539
128 -0.000009 -0.030603 -0.207801
129 0.000030 -0.030784 -0.210485
130 -0.000040 -0.031083 -0.209975
131 0.000053 -0.028796 -0.197234
132 -0.000019 -0.028998 -0.196188
133 0.028914 0.049233 -0.011663
----------------------------------------
Tot 0.024349 -0.273081 -1.421719
----------------------------------------
Max 0.573870
Res 0.095642 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.050697 constrained
Stress-tensor-Voigt (kbar): -19.23 -18.82 -9.28 -0.12 -0.46 0.03
(Free)E + p*V (eV/cell) -117929.0881
Target enthalpy (eV/cell) -117981.2919
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 1.816 -0.020 1.731 1.747 1.733 -0.095 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.746 1.848 -0.027 1.659 1.905 1.620 -0.077 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.864 -0.033 1.639 1.864 1.668 -0.078 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.738 1.846 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.747 1.865 -0.033 1.632 1.864 1.669 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.752 1.847 -0.027 1.627 1.911 1.658 -0.076 -0.140 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.629 1.896 1.648 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.020 1.735 1.744 1.738 -0.095 -0.083 -0.102
0.007 0.004 0.003 0.006 0.008
10 6.748 1.846 -0.027 1.662 1.906 1.622 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.865 -0.033 1.659 1.869 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.770 1.817 -0.023 1.745 1.749 1.740 -0.106 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.760 1.740 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.790 1.859 -0.039 1.747 1.751 1.743 -0.099 -0.106 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.790 1.859 -0.039 1.747 1.752 1.742 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.758 1.739 1.757 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.750 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.762 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.768 -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 1.735 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 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.139 0.314 0.257 1.954 1.974 1.965 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.155 0.359 0.221 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.215
16 11.139 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.147 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008
0.007 0.010 0.008 0.009 0.206 0.234 0.245
19 11.147 0.329 0.247 1.949 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.153 0.295 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.153 0.294 0.304 1.973 1.977 1.968 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.207 0.230 0.222
23 11.133 0.320 0.248 1.955 1.972 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.328 0.250 1.965 1.974 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.389 0.209 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.224 0.232
39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.195 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.197 0.382 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.226 0.231
43 11.195 0.386 0.210 1.975 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.237
46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.228 0.230
47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.187 0.342 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
65 11.170 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 0.230 0.233
66 11.159 0.317 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 11.174 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 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 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 0.229 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 0.244 1.975 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 0.504 0.035 0.201 0.233 0.209 0.116 0.073 0.112
0.139 0.104 0.070 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 28. Mean atomic displacement = 0.0032
* Maximum dynamic memory allocated = 1440 MB
siesta: ==============================
Begin CG move = 75
==============================
outcoor: Atomic coordinates (fractional):
0.46430866 0.42769782 0.38019911 1 1 O
0.48280374 0.91216570 0.37796723 1 2 O
0.98735035 0.17016169 0.37584620 1 3 O
0.98233601 0.67182505 0.37948117 1 4 O
0.64782242 0.17001805 0.37587212 1 5 O
0.65348062 0.67222050 0.38002321 1 6 O
0.81731457 0.42124354 0.37793301 1 7 O
0.81716445 0.92338476 0.37612084 1 8 O
0.16824156 0.42872723 0.37878789 1 9 O
0.15266927 0.91206270 0.37743136 1 10 O
0.31765730 0.15909454 0.37979219 1 11 O
0.31686102 0.64895084 0.38010015 1 12 O
0.65108129 0.33783400 0.36802065 2 13 Zn
0.65245561 0.83704930 0.36763426 2 14 Zn
0.98409692 0.33815361 0.36796452 2 15 Zn
0.98208419 0.83740112 0.36772991 2 16 Zn
0.31767972 0.30782030 0.36157400 2 17 Zn
0.31808988 0.82907140 0.36811346 2 18 Zn
0.48451169 0.07833172 0.36774267 2 19 Zn
0.50720673 0.59760343 0.36121923 2 20 Zn
0.15083291 0.07858643 0.36766307 2 21 Zn
0.12947557 0.60476027 0.35956979 2 22 Zn
0.81763539 0.08924006 0.36582822 2 23 Zn
0.81752879 0.58827581 0.36808061 2 24 Zn
0.64847440 0.33172294 0.32453942 1 25 O
0.65049134 0.82824959 0.32368258 1 26 O
0.98635466 0.33208878 0.32446328 1 27 O
0.98450062 0.82818127 0.32376778 1 28 O
0.31763819 0.32924573 0.32144721 1 29 O
0.31770293 0.82842567 0.32487074 1 30 O
0.48315248 0.08073469 0.32340654 1 31 O
0.48259644 0.58178367 0.32112399 1 32 O
0.15218774 0.08072110 0.32334509 1 33 O
0.15011048 0.58349543 0.31983966 1 34 O
0.81759445 0.08138652 0.32234090 1 35 O
0.81508138 0.58042924 0.32382397 1 36 O
0.81748501 0.41233337 0.31018106 2 37 Zn
0.81759809 0.91259686 0.30977900 2 38 Zn
0.14950098 0.41247172 0.30885428 2 39 Zn
0.15078240 0.91271618 0.30995453 2 40 Zn
0.48581222 0.41238438 0.30882731 2 41 Zn
0.48437956 0.91290680 0.30994480 2 42 Zn
0.64982260 0.16375069 0.30930431 2 43 Zn
0.65305364 0.66424494 0.30778060 2 44 Zn
0.31769374 0.16026957 0.30774964 2 45 Zn
0.31783668 0.67045745 0.30737758 2 46 Zn
0.98546740 0.16386657 0.30936959 2 47 Zn
0.97483156 0.66459272 0.30772925 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
0.31484556 0.50109789 0.39111239 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 -7.5350 D
Electric field for dipole correction = 0.000000 -0.000000 0.002083 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2155 -117981.1937 -117981.2699 0.0376 -5.0935
Dipole moment in unit cell = -0.0000 0.0000 -6.4499 D
Electric field for dipole correction = 0.000000 -0.000000 0.001783 Ry/Bohr/e
siesta: 2 -117981.5437 -117981.2125 -117981.2881 0.1145 -5.1042
Dipole moment in unit cell = -0.0000 0.0000 -7.5069 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 3 -117981.2149 -117981.1949 -117981.2787 0.0359 -5.0955
Dipole moment in unit cell = -0.0000 0.0000 -7.4989 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 4 -117981.2147 -117981.1954 -117981.2714 0.0348 -5.0957
Dipole moment in unit cell = -0.0000 0.0000 -7.5273 D
Electric field for dipole correction = 0.000000 -0.000000 0.002081 Ry/Bohr/e
siesta: 5 -117981.2144 -117981.2008 -117981.2769 0.0240 -5.0879
Dipole moment in unit cell = -0.0000 0.0000 -7.5393 D
Electric field for dipole correction = 0.000000 -0.000000 0.002084 Ry/Bohr/e
siesta: 6 -117981.2145 -117981.2049 -117981.2810 0.0156 -5.0840
Dipole moment in unit cell = -0.0000 0.0000 -7.5091 D
Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e
siesta: 7 -117981.2147 -117981.2102 -117981.2864 0.0062 -5.0891
Dipole moment in unit cell = -0.0000 0.0000 -7.5010 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 8 -117981.2148 -117981.2114 -117981.2875 0.0041 -5.0904
Dipole moment in unit cell = -0.0000 0.0000 -7.5049 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 9 -117981.2149 -117981.2127 -117981.2887 0.0019 -5.0906
Dipole moment in unit cell = -0.0000 0.0000 -7.4875 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 10 -117981.2147 -117981.2135 -117981.2893 0.0012 -5.0931
Dipole moment in unit cell = -0.0000 0.0000 -7.4879 D
Electric field for dipole correction = 0.000000 -0.000000 0.002070 Ry/Bohr/e
siesta: 11 -117981.2147 -117981.2137 -117981.2898 0.0010 -5.0932
Dipole moment in unit cell = -0.0000 0.0000 -7.5041 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 12 -117981.2146 -117981.2138 -117981.2900 0.0012 -5.0915
Dipole moment in unit cell = -0.0000 0.0000 -7.5023 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 13 -117981.2146 -117981.2139 -117981.2899 0.0004 -5.0918
Dipole moment in unit cell = -0.0000 0.0000 -7.5011 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2140
siesta: Atomic forces (eV/Ang):
1 -0.009215 0.010324 0.000191
2 -0.000790 -0.001248 -0.021782
3 -0.003116 -0.009005 -0.004955
4 -0.003509 0.012393 0.032041
5 0.004107 -0.001676 0.000747
6 0.008331 -0.013393 -0.023621
7 -0.007796 0.002477 -0.001135
8 0.014689 0.005832 -0.020463
9 0.056946 0.030023 0.008735
10 -0.017414 0.003000 0.026095
11 -0.004022 0.010506 -0.011840
12 0.016063 0.046106 -0.021262
13 -0.004196 0.007022 -0.002883
14 0.011995 0.000303 0.008482
15 0.013052 0.001681 -0.002457
16 0.002668 -0.006829 -0.024085
17 -0.008004 0.020533 0.003875
18 -0.000092 0.015473 0.017388
19 0.001135 0.006732 -0.004401
20 0.004921 -0.002903 0.003340
21 -0.001704 -0.001076 0.003691
22 0.008838 -0.006821 0.025447
23 0.004637 -0.007414 0.002595
24 0.004861 -0.012461 0.002542
25 0.001736 -0.002015 -0.002084
26 -0.008849 -0.007106 -0.002190
27 0.004884 -0.005346 -0.000449
28 0.000508 0.005846 -0.017822
29 0.001560 0.005894 -0.009449
30 -0.000421 0.018124 0.011507
31 -0.002739 -0.005974 0.000750
32 0.000256 0.004511 0.009707
33 0.003321 -0.005959 0.006830
34 0.011627 0.013904 -0.000404
35 -0.000553 -0.006257 0.007175
36 0.000318 -0.010103 0.005231
37 0.005159 -0.012113 -0.008936
38 0.004603 -0.004136 -0.008848
39 0.002104 -0.007743 0.007958
40 0.002039 -0.002497 -0.002285
41 -0.010014 -0.007643 0.003211
42 0.000817 0.000673 -0.006515
43 0.007558 0.001972 0.003550
44 0.011637 -0.011697 -0.000183
45 0.000676 -0.002182 -0.000613
46 -0.001892 -0.033854 -0.022508
47 -0.002960 0.007006 -0.002951
48 -0.005604 0.003904 -0.000757
49 -0.007064 0.013014 0.554137
50 -0.005152 -0.085471 0.342343
51 0.011152 -0.006129 0.059807
52 0.054085 -0.058918 0.460892
53 0.000524 0.019381 0.085508
54 -0.050035 -0.067378 0.458457
55 -0.050569 0.051449 0.576095
56 0.011768 -0.000488 0.240653
57 0.040498 0.043572 0.502932
58 -0.071896 0.004864 0.096973
59 0.003260 0.006028 0.190384
60 0.034171 0.055518 0.027769
61 -0.009727 0.042236 0.131009
62 -0.006120 -0.059298 -0.039380
63 0.077640 0.017753 0.046029
64 0.007510 -0.016863 -0.009240
65 -0.059487 0.010867 0.055630
66 -0.009773 -0.022382 0.062917
67 -0.017412 -0.029431 -0.094459
68 -0.005629 0.058929 -0.150551
69 -0.027501 -0.080232 -0.072975
70 -0.011250 0.052433 -0.080536
71 0.047183 -0.083570 -0.088448
72 0.022028 0.065776 -0.087542
73 0.000714 -0.001996 -0.053476
74 -0.003612 0.015382 -0.013233
75 -0.007153 0.000980 -0.033347
76 0.000597 0.013946 0.003608
77 0.010825 0.000918 -0.038595
78 0.005667 0.015550 -0.006133
79 0.002913 0.005024 0.020664
80 0.000844 -0.011400 0.015301
81 0.003609 0.013207 -0.008814
82 0.005246 -0.011944 0.013980
83 -0.003802 0.013516 0.001006
84 -0.004065 -0.015763 0.024466
85 -0.004756 0.035098 0.101531
86 -0.002037 0.038800 0.078152
87 -0.002703 0.035879 0.091934
88 -0.004102 0.041020 0.079116
89 0.005420 0.032471 0.108126
90 0.003252 0.037323 0.082174
91 -0.007358 -0.025802 -0.100184
92 -0.001538 -0.011541 -0.108540
93 0.001672 -0.028354 -0.101799
94 0.002211 -0.008042 -0.105581
95 0.004718 -0.028106 -0.110761
96 -0.001245 -0.006478 -0.106054
97 0.000356 0.023367 0.154996
98 0.001153 0.020075 0.159685
99 0.001153 0.022761 0.152349
100 0.000910 0.020938 0.159170
101 -0.001000 0.021807 0.152511
102 -0.000583 0.020612 0.159996
103 0.001924 -0.015011 0.013978
104 0.001892 -0.021133 0.015281
105 -0.002493 -0.014812 0.014964
106 -0.001166 -0.019309 0.013931
107 0.000989 -0.013713 0.016077
108 0.000412 -0.018550 0.017084
109 0.001175 -0.169970 -0.168354
110 0.000572 -0.169678 -0.172059
111 -0.001395 -0.169117 -0.168544
112 -0.000685 -0.169007 -0.171548
113 -0.000850 -0.168040 -0.168429
114 -0.000823 -0.170584 -0.171612
115 -0.001551 0.067782 -0.202139
116 -0.001648 0.071573 -0.203544
117 0.000822 0.067505 -0.201173
118 -0.000048 0.069743 -0.204703
119 0.000419 0.065511 -0.204438
120 -0.000161 0.070873 -0.203266
121 -0.000503 0.067560 -0.341988
122 -0.000345 0.066315 -0.338751
123 -0.000031 0.068521 -0.336870
124 0.000243 0.067264 -0.335633
125 0.000389 0.066982 -0.349926
126 0.000301 0.064955 -0.350106
127 -0.000071 -0.029922 -0.205504
128 -0.000006 -0.030598 -0.207765
129 0.000030 -0.030777 -0.210449
130 -0.000040 -0.031077 -0.209939
131 0.000053 -0.028790 -0.197198
132 -0.000021 -0.028995 -0.196154
133 -0.060496 -0.083007 -0.024462
----------------------------------------
Tot 0.040549 -0.309809 -1.446383
----------------------------------------
Max 0.576095
Res 0.095612 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.083007 constrained
Stress-tensor-Voigt (kbar): -19.16 -18.80 -9.28 -0.11 -0.46 0.06
(Free)E + p*V (eV/cell) -117929.1866
Target enthalpy (eV/cell) -117981.2900
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 1.816 -0.020 1.731 1.747 1.732 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.746 1.849 -0.027 1.659 1.905 1.619 -0.077 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.642 1.892 1.642 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.865 -0.033 1.639 1.863 1.668 -0.078 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.738 1.846 -0.026 1.642 1.893 1.643 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.747 1.864 -0.033 1.631 1.864 1.669 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.752 1.847 -0.027 1.627 1.910 1.659 -0.076 -0.140 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.737 1.848 -0.025 1.628 1.896 1.647 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.757 1.814 -0.020 1.734 1.744 1.734 -0.095 -0.083 -0.101
0.006 0.004 0.003 0.006 0.008
10 6.748 1.847 -0.027 1.661 1.905 1.621 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.865 -0.033 1.659 1.870 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.773 1.818 -0.024 1.749 1.749 1.741 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.790 1.859 -0.039 1.747 1.751 1.742 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.790 1.859 -0.040 1.748 1.751 1.742 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.757 1.739 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.751 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.791 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.763 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.766 1.751 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.768 -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 1.735 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 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.139 0.314 0.257 1.955 1.974 1.965 1.972 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.155 0.358 0.221 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.215
16 11.139 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.230 0.236 0.235
17 11.149 0.301 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.148 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.245
19 11.146 0.328 0.247 1.949 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.153 0.294 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.154 0.294 0.304 1.973 1.977 1.967 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.207 0.230 0.222
23 11.133 0.320 0.249 1.955 1.972 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.329 0.250 1.965 1.974 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.225 0.232
39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.230
40 11.197 0.384 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.197 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.226 0.231
43 11.195 0.387 0.210 1.975 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.236
46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.228 0.230
47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.187 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 0.234
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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
65 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
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 11.176 0.345 0.229 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
70 11.174 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 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 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 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.228 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 0.228 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 0.229 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 0.504 0.035 0.201 0.233 0.209 0.115 0.073 0.112
0.139 0.104 0.070 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1442 MB
siesta: ==============================
Begin CG move = 76
==============================
outcoor: Atomic coordinates (fractional):
0.46429390 0.42770657 0.38019709 1 1 O
0.48280889 0.91216297 0.37795901 1 2 O
0.98736580 0.17016374 0.37585372 1 3 O
0.98229888 0.67181978 0.37945877 1 4 O
0.64780414 0.17001973 0.37587456 1 5 O
0.65346267 0.67219275 0.38003393 1 6 O
0.81730559 0.42122994 0.37792497 1 7 O
0.81719599 0.92340497 0.37609864 1 8 O
0.16830495 0.42877264 0.37879117 1 9 O
0.15268081 0.91208387 0.37740624 1 10 O
0.31765746 0.15909647 0.37980275 1 11 O
0.31684568 0.64902238 0.38010504 1 12 O
0.65106013 0.33783882 0.36801818 2 13 Zn
0.65246238 0.83702701 0.36764640 2 14 Zn
0.98410876 0.33815226 0.36796160 2 15 Zn
0.98210258 0.83738579 0.36772291 2 16 Zn
0.31768124 0.30779448 0.36158174 2 17 Zn
0.31811601 0.82907313 0.36810462 2 18 Zn
0.48449713 0.07834943 0.36773518 2 19 Zn
0.50719370 0.59760497 0.36121508 2 20 Zn
0.15084381 0.07858406 0.36765905 2 21 Zn
0.12947853 0.60462824 0.35957857 2 22 Zn
0.81765331 0.08926920 0.36582766 2 23 Zn
0.81749376 0.58826171 0.36807843 2 24 Zn
0.64844740 0.33174676 0.32453999 1 25 O
0.65047621 0.82823872 0.32370600 1 26 O
0.98635368 0.33211109 0.32446175 1 27 O
0.98449106 0.82818272 0.32373813 1 28 O
0.31764027 0.32926253 0.32145427 1 29 O
0.31771505 0.82841522 0.32486292 1 30 O
0.48315421 0.08074429 0.32339565 1 31 O
0.48260745 0.58177242 0.32112341 1 32 O
0.15219496 0.08072015 0.32333672 1 33 O
0.15010549 0.58348999 0.31983776 1 34 O
0.81759333 0.08142169 0.32234030 1 35 O
0.81505894 0.58041136 0.32382724 1 36 O
0.81747317 0.41232880 0.31018876 2 37 Zn
0.81758863 0.91260412 0.30978558 2 38 Zn
0.14951523 0.41246887 0.30885432 2 39 Zn
0.15079640 0.91271541 0.30994790 2 40 Zn
0.48578530 0.41237893 0.30882677 2 41 Zn
0.48439291 0.91289781 0.30995379 2 42 Zn
0.64983890 0.16377787 0.30930284 2 43 Zn
0.65306638 0.66426937 0.30778804 2 44 Zn
0.31769371 0.16028499 0.30774727 2 45 Zn
0.31782662 0.67040995 0.30736987 2 46 Zn
0.98546003 0.16390671 0.30936738 2 47 Zn
0.97481963 0.66456205 0.30772812 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
0.31482792 0.50107007 0.39111515 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 -7.4917 D
Electric field for dipole correction = 0.000000 -0.000000 0.002071 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2146 -117981.2189 -117981.2949 0.0031 -5.0916
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: 2 -117981.2288 -117981.2111 -117981.2873 0.1004 -5.0641
Dipole moment in unit cell = -0.0000 0.0000 -7.5026 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 3 -117981.2147 -117981.2185 -117981.2931 0.0013 -5.0908
Dipole moment in unit cell = -0.0000 0.0000 -7.5022 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 4 -117981.2147 -117981.2185 -117981.2945 0.0013 -5.0909
Dipole moment in unit cell = -0.0000 0.0000 -7.4960 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 5 -117981.2146 -117981.2181 -117981.2941 0.0011 -5.0920
Dipole moment in unit cell = -0.0000 0.0000 -7.4968 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 6 -117981.2146 -117981.2174 -117981.2935 0.0009 -5.0924
Dipole moment in unit cell = -0.0000 0.0000 -7.4976 D
Electric field for dipole correction = 0.000000 -0.000000 0.002072 Ry/Bohr/e
siesta: 7 -117981.2145 -117981.2165 -117981.2926 0.0006 -5.0927
Dipole moment in unit cell = -0.0000 0.0000 -7.5002 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 8 -117981.2145 -117981.2158 -117981.2919 0.0004 -5.0923
Dipole moment in unit cell = -0.0000 0.0000 -7.5017 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2154
siesta: Atomic forces (eV/Ang):
1 -0.008613 0.009041 0.000172
2 -0.000362 0.002841 -0.021381
3 -0.001871 -0.008527 -0.006185
4 -0.001138 0.010439 0.031369
5 0.006407 -0.001650 -0.000138
6 0.007310 -0.013358 -0.026843
7 -0.006376 0.002864 -0.000611
8 0.012958 0.004449 -0.017881
9 0.039761 0.017183 0.004581
10 -0.017548 -0.001128 0.026251
11 -0.005012 0.008568 -0.011195
12 0.015957 0.025429 -0.017963
13 -0.002430 0.004972 -0.001173
14 0.012389 0.002272 0.006731
15 0.011720 0.001157 -0.000585
16 0.000132 -0.002692 -0.023559
17 -0.006941 0.020024 -0.001744
18 -0.007000 0.012782 0.016547
19 0.002412 0.002742 -0.002005
20 0.003509 -0.001020 0.007974
21 -0.003218 0.004124 0.003457
22 0.007685 0.007948 0.018132
23 0.001543 -0.008679 0.003048
24 0.006570 -0.010410 0.003596
25 0.002400 -0.002276 -0.002189
26 -0.006431 -0.005413 -0.005931
27 0.005402 -0.004491 0.000945
28 0.002523 0.005394 -0.010110
29 0.000926 0.004079 -0.008488
30 -0.001997 0.016135 0.010733
31 -0.001851 -0.006313 0.002717
32 0.000149 0.004851 0.008720
33 0.001358 -0.005507 0.006990
34 0.009920 0.013435 0.002238
35 0.000845 -0.008843 0.007283
36 0.001177 -0.008948 0.005494
37 0.005182 -0.011895 -0.010397
38 0.001805 -0.003348 -0.010161
39 0.001859 -0.007340 0.006904
40 0.001133 -0.002993 -0.000565
41 -0.008836 -0.006423 0.002179
42 0.000558 0.001188 -0.008453
43 0.008507 -0.000675 0.005572
44 0.007697 -0.015887 -0.002029
45 -0.000003 -0.002099 0.000764
46 -0.000346 -0.026610 -0.016603
47 -0.000907 0.003051 -0.001978
48 -0.005593 0.004988 0.000962
49 -0.007305 0.012875 0.555248
50 -0.004424 -0.085029 0.343306
51 0.011130 -0.006422 0.059506
52 0.054025 -0.058936 0.459618
53 0.000679 0.019283 0.085353
54 -0.050630 -0.066979 0.459780
55 -0.050860 0.052014 0.575816
56 0.011607 -0.001297 0.242152
57 0.040627 0.043720 0.502684
58 -0.071256 0.004949 0.096420
59 0.003513 0.006016 0.189803
60 0.033671 0.055500 0.025643
61 -0.010083 0.041789 0.131169
62 -0.006038 -0.059420 -0.038949
63 0.077976 0.017148 0.046259
64 0.008036 -0.016721 -0.009177
65 -0.059453 0.010713 0.055263
66 -0.010392 -0.022522 0.062483
67 -0.017486 -0.029343 -0.094864
68 -0.005067 0.059367 -0.150586
69 -0.027920 -0.079863 -0.072984
70 -0.011717 0.052286 -0.080423
71 0.047629 -0.083378 -0.088419
72 0.021935 0.066122 -0.086677
73 0.000735 -0.001899 -0.053691
74 -0.003778 0.015243 -0.013543
75 -0.007169 0.001099 -0.033494
76 0.000703 0.013878 0.003578
77 0.010826 0.001077 -0.038805
78 0.005755 0.015420 -0.006344
79 0.002916 0.005000 0.020529
80 0.000940 -0.011472 0.015006
81 0.003692 0.013212 -0.008956
82 0.005211 -0.011878 0.013635
83 -0.003901 0.013539 0.000857
84 -0.004112 -0.015792 0.024032
85 -0.004786 0.035061 0.101566
86 -0.002060 0.038870 0.078351
87 -0.002691 0.035847 0.091965
88 -0.004145 0.041111 0.079170
89 0.005429 0.032460 0.108137
90 0.003320 0.037448 0.082247
91 -0.007387 -0.025820 -0.100171
92 -0.001564 -0.011592 -0.108388
93 0.001683 -0.028319 -0.101741
94 0.002192 -0.008088 -0.105472
95 0.004737 -0.028122 -0.110745
96 -0.001199 -0.006505 -0.105969
97 0.000352 0.023385 0.155008
98 0.001191 0.020014 0.159666
99 0.001157 0.022805 0.152336
100 0.000900 0.020882 0.159131
101 -0.001003 0.021810 0.152508
102 -0.000620 0.020541 0.159943
103 0.001923 -0.015011 0.013937
104 0.001886 -0.021110 0.015201
105 -0.002506 -0.014788 0.014960
106 -0.001166 -0.019279 0.013875
107 0.000993 -0.013709 0.016066
108 0.000423 -0.018513 0.017010
109 0.001183 -0.169977 -0.168319
110 0.000583 -0.169656 -0.172019
111 -0.001406 -0.169118 -0.168495
112 -0.000697 -0.168981 -0.171496
113 -0.000849 -0.168045 -0.168388
114 -0.000825 -0.170568 -0.171554
115 -0.001559 0.067777 -0.202111
116 -0.001656 0.071558 -0.203459
117 0.000826 0.067505 -0.201145
118 -0.000044 0.069730 -0.204637
119 0.000420 0.065507 -0.204422
120 -0.000160 0.070862 -0.203197
121 -0.000509 0.067505 -0.342249
122 -0.000344 0.066264 -0.339039
123 -0.000019 0.068470 -0.337131
124 0.000237 0.067206 -0.335912
125 0.000388 0.066917 -0.350191
126 0.000301 0.064905 -0.350391
127 -0.000072 -0.029880 -0.205195
128 -0.000007 -0.030555 -0.207457
129 0.000030 -0.030736 -0.210140
130 -0.000040 -0.031034 -0.209632
131 0.000053 -0.028749 -0.196889
132 -0.000021 -0.028951 -0.195846
133 -0.042583 -0.054905 -0.022054
----------------------------------------
Tot 0.033626 -0.304839 -1.436361
----------------------------------------
Max 0.575816
Res 0.095478 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.054905 constrained
Stress-tensor-Voigt (kbar): -19.17 -18.81 -9.28 -0.11 -0.46 0.06
(Free)E + p*V (eV/cell) -117929.1685
Target enthalpy (eV/cell) -117981.2915
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 1.816 -0.020 1.731 1.747 1.732 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.746 1.849 -0.027 1.659 1.905 1.619 -0.077 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.642 1.893 1.642 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.865 -0.033 1.639 1.863 1.668 -0.078 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.738 1.846 -0.026 1.642 1.893 1.643 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.747 1.864 -0.033 1.631 1.864 1.669 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.752 1.847 -0.027 1.627 1.910 1.659 -0.076 -0.140 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.848 -0.025 1.628 1.896 1.647 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.757 1.814 -0.020 1.734 1.744 1.735 -0.095 -0.083 -0.101
0.006 0.004 0.003 0.006 0.008
10 6.748 1.847 -0.027 1.661 1.905 1.621 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.865 -0.033 1.659 1.870 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.773 1.818 -0.023 1.748 1.749 1.741 -0.108 -0.086 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.790 1.859 -0.039 1.747 1.751 1.742 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.790 1.859 -0.039 1.748 1.751 1.742 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.758 1.739 1.757 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.791 1.859 -0.040 1.751 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.741 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.775 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.791 1.859 -0.040 1.740 1.755 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.753 1.763 -0.102 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.766 1.751 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.766 1.752 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 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 1.768 -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 -0.042 1.765 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 1.766 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 1.735 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 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.214
14 11.139 0.314 0.257 1.955 1.974 1.965 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.155 0.358 0.221 1.969 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.215
16 11.139 0.314 0.258 1.954 1.975 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.230 0.236 0.235
17 11.149 0.301 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.148 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.245
19 11.146 0.328 0.247 1.949 1.974 1.966 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.153 0.294 0.302 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.153 0.294 0.304 1.973 1.977 1.967 1.969 1.976 0.004
0.007 0.009 0.007 0.006 0.207 0.230 0.222
23 11.133 0.320 0.249 1.955 1.972 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.329 0.250 1.965 1.974 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.390 0.209 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.187 0.370 0.218 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.225 0.232
39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.230
40 11.196 0.383 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.335 0.235 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.197 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.226 0.231
43 11.195 0.387 0.210 1.975 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.228 0.229 0.236
46 11.167 0.330 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.228 0.230
47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.187 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 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 0.227 0.233
62 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
65 11.171 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 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 11.174 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 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 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 0.229 0.231
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 0.233 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 0.321 0.244 1.975 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 0.005 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 0.005 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 0.228 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 0.228 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 0.229 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 0.504 0.035 0.201 0.233 0.209 0.115 0.073 0.112
0.139 0.104 0.070 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 29. Mean atomic displacement = 0.0025
* Maximum dynamic memory allocated = 1442 MB
siesta: ==============================
Begin CG move = 77
==============================
outcoor: Atomic coordinates (fractional):
0.46427221 0.42773944 0.38020303 1 1 O
0.48279172 0.91218871 0.37795046 1 2 O
0.98730857 0.17010373 0.37582336 1 3 O
0.98239506 0.67190103 0.37956835 1 4 O
0.64790267 0.17000452 0.37586746 1 5 O
0.65356689 0.67218592 0.37996394 1 6 O
0.81728402 0.42128647 0.37794670 1 7 O
0.81720235 0.92337635 0.37613464 1 8 O
0.16841851 0.42875409 0.37878873 1 9 O
0.15251943 0.91201709 0.37751591 1 10 O
0.31762019 0.15914555 0.37975643 1 11 O
0.31700609 0.64898270 0.38006463 1 12 O
0.65110186 0.33785689 0.36802339 2 13 Zn
0.65253433 0.83710423 0.36762221 2 14 Zn
0.98416150 0.33816342 0.36796896 2 15 Zn
0.98205177 0.83741183 0.36770768 2 16 Zn
0.31762599 0.30799455 0.36155736 2 17 Zn
0.31799102 0.82914956 0.36815406 2 18 Zn
0.48455583 0.07831701 0.36775330 2 19 Zn
0.50725618 0.59759415 0.36123858 2 20 Zn
0.15078948 0.07861698 0.36767551 2 21 Zn
0.12952664 0.60505057 0.35958074 2 22 Zn
0.81761419 0.08913195 0.36583375 2 23 Zn
0.81764065 0.58823518 0.36808991 2 24 Zn
0.64854105 0.33166520 0.32453513 1 25 O
0.65047156 0.82823489 0.32363128 1 26 O
0.98639610 0.33201970 0.32446745 1 27 O
0.98453650 0.82821294 0.32380663 1 28 O
0.31764122 0.32924117 0.32142180 1 29 O
0.31766624 0.82854727 0.32490086 1 30 O
0.48313572 0.08067711 0.32343035 1 31 O
0.48257752 0.58183497 0.32113798 1 32 O
0.15218461 0.08068779 0.32337065 1 33 O
0.15019243 0.58359078 0.31984642 1 34 O
0.81760268 0.08126641 0.32235279 1 35 O
0.81513076 0.58040479 0.32382620 1 36 O
0.81754457 0.41226601 0.31015167 2 37 Zn
0.81762854 0.91256239 0.30975200 2 38 Zn
0.14948874 0.41243020 0.30886443 2 39 Zn
0.15076530 0.91269855 0.30996574 2 40 Zn
0.48579620 0.41235342 0.30883151 2 41 Zn
0.48435942 0.91293067 0.30991593 2 42 Zn
0.64985548 0.16369703 0.30931524 2 43 Zn
0.65308704 0.66409952 0.30776409 2 44 Zn
0.31769378 0.16022822 0.30775509 2 45 Zn
0.31785242 0.67037441 0.30736694 2 46 Zn
0.98547412 0.16381309 0.30937068 2 47 Zn
0.97481215 0.66468014 0.30773274 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
0.31456481 0.50079912 0.39107468 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 -7.5720 D
Electric field for dipole correction = 0.000000 -0.000000 0.002093 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2162 -117981.2112 -117981.2873 0.0133 -5.0889
Dipole moment in unit cell = -0.0000 0.0000 -5.8059 D
Electric field for dipole correction = 0.000000 -0.000000 0.001605 Ry/Bohr/e
siesta: 2 -117981.9805 -117981.2189 -117981.2937 0.1307 -5.1049
Dipole moment in unit cell = -0.0000 0.0000 -7.5447 D
Electric field for dipole correction = 0.000000 -0.000000 0.002085 Ry/Bohr/e
siesta: 3 -117981.2155 -117981.2115 -117981.2613 0.0129 -5.0914
Dipole moment in unit cell = -0.0000 0.0000 -7.5127 D
Electric field for dipole correction = 0.000000 -0.000000 0.002077 Ry/Bohr/e
siesta: 4 -117981.2149 -117981.2119 -117981.2873 0.0123 -5.0941
Dipole moment in unit cell = -0.0000 0.0000 -7.5251 D
Electric field for dipole correction = 0.000000 -0.000000 0.002080 Ry/Bohr/e
siesta: 5 -117981.2150 -117981.2120 -117981.2881 0.0111 -5.0923
Dipole moment in unit cell = -0.0000 0.0000 -7.5103 D
Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e
siesta: 6 -117981.2150 -117981.2130 -117981.2888 0.0073 -5.0918
Dipole moment in unit cell = -0.0000 0.0000 -7.5072 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 7 -117981.2151 -117981.2135 -117981.2895 0.0055 -5.0917
Dipole moment in unit cell = -0.0000 0.0000 -7.5021 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 8 -117981.2150 -117981.2139 -117981.2899 0.0038 -5.0919
Dipole moment in unit cell = -0.0000 0.0000 -7.4990 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 9 -117981.2150 -117981.2144 -117981.2905 0.0017 -5.0920
Dipole moment in unit cell = -0.0000 0.0000 -7.5011 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 10 -117981.2151 -117981.2146 -117981.2907 0.0010 -5.0922
Dipole moment in unit cell = -0.0000 0.0000 -7.5021 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 11 -117981.2150 -117981.2145 -117981.2905 0.0008 -5.0922
Dipole moment in unit cell = -0.0000 0.0000 -7.5051 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 12 -117981.2150 -117981.2147 -117981.2907 0.0005 -5.0924
Dipole moment in unit cell = -0.0000 0.0000 -7.5069 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2148
siesta: Atomic forces (eV/Ang):
1 -0.000021 -0.004561 -0.004571
2 0.009662 -0.009753 -0.017561
3 -0.007393 0.006259 0.001231
4 -0.003833 0.000661 0.019304
5 -0.002737 0.003024 0.002354
6 0.021120 0.005374 -0.006676
7 0.006941 -0.011865 -0.002354
8 0.009742 0.000885 -0.019312
9 -0.037678 -0.017397 -0.020440
10 -0.006867 0.021334 0.022445
11 0.002942 0.022166 -0.012902
12 0.003950 -0.011525 0.001661
13 -0.006829 -0.000117 -0.004159
14 -0.006747 -0.010854 0.005870
15 -0.004546 -0.000986 -0.001606
16 0.004971 -0.013658 -0.003295
17 0.008206 -0.016963 0.003127
18 0.005316 0.005046 0.009216
19 -0.006143 0.024723 -0.011863
20 -0.020879 -0.010642 -0.013074
21 0.005023 -0.029566 0.001960
22 -0.000428 -0.009292 0.019652
23 0.003107 0.011131 -0.000144
24 0.006981 0.004137 0.002244
25 -0.003531 0.005208 -0.002194
26 -0.004896 -0.010147 0.011234
27 0.001215 -0.001708 -0.000212
28 -0.005953 0.002363 -0.033468
29 0.000584 0.003384 -0.001161
30 0.002412 -0.007315 -0.000550
31 -0.000336 0.001622 -0.008746
32 0.005295 -0.009568 0.004129
33 0.003595 -0.004383 0.000003
34 -0.006369 0.002184 0.004374
35 0.001909 0.000911 0.002434
36 0.004757 -0.015828 0.003368
37 0.000131 0.006820 0.002168
38 0.000164 -0.003432 0.003005
39 -0.000882 0.016285 0.005163
40 0.008892 0.001138 -0.004876
41 -0.000029 0.003439 0.004367
42 -0.001844 -0.009115 -0.000858
43 0.004303 0.002588 0.002399
44 0.004669 0.002792 0.010421
45 0.000656 -0.005290 0.001086
46 0.003206 0.002892 -0.003902
47 -0.005039 0.005894 0.001178
48 -0.000858 -0.004228 -0.003569
49 -0.006624 0.013138 0.549049
50 -0.002353 -0.085663 0.335573
51 0.009804 -0.005352 0.063629
52 0.052421 -0.059395 0.466108
53 0.001931 0.019995 0.086949
54 -0.051263 -0.065907 0.450185
55 -0.050305 0.050183 0.578933
56 0.012137 -0.002159 0.233688
57 0.040102 0.042763 0.505075
58 -0.072097 0.006878 0.100340
59 0.003318 0.004151 0.193648
60 0.034356 0.057155 0.024993
61 -0.010280 0.043644 0.129612
62 -0.005677 -0.058306 -0.040905
63 0.077719 0.019384 0.044499
64 0.007470 -0.017837 -0.010435
65 -0.058940 0.010910 0.054565
66 -0.010102 -0.023649 0.062542
67 -0.017611 -0.029082 -0.093968
68 -0.006739 0.058670 -0.151674
69 -0.025342 -0.080434 -0.074522
70 -0.009861 0.052131 -0.083848
71 0.045281 -0.084472 -0.089089
72 0.021716 0.064611 -0.087612
73 0.000743 -0.002228 -0.052864
74 -0.003569 0.015193 -0.012431
75 -0.007077 0.000777 -0.032881
76 0.000656 0.014079 0.003996
77 0.010741 0.000892 -0.038261
78 0.005597 0.015689 -0.005704
79 0.002938 0.004962 0.020816
80 0.000975 -0.011392 0.015990
81 0.003366 0.013202 -0.008203
82 0.005045 -0.011894 0.014499
83 -0.003569 0.013597 0.001545
84 -0.004042 -0.015714 0.025573
85 -0.004674 0.035097 0.101204
86 -0.001916 0.038805 0.077837
87 -0.002753 0.035990 0.091722
88 -0.004118 0.040910 0.078767
89 0.005384 0.032519 0.107874
90 0.003144 0.037159 0.081770
91 -0.007224 -0.025846 -0.100343
92 -0.001571 -0.011391 -0.108782
93 0.001661 -0.028439 -0.102273
94 0.002360 -0.007913 -0.106066
95 0.004598 -0.028168 -0.110932
96 -0.001359 -0.006316 -0.106544
97 0.000363 0.023320 0.155069
98 0.001169 0.020068 0.159801
99 0.001138 0.022753 0.152458
100 0.000865 0.020934 0.159291
101 -0.000979 0.021790 0.152643
102 -0.000571 0.020631 0.160168
103 0.001914 -0.014975 0.014042
104 0.001848 -0.021161 0.015419
105 -0.002477 -0.014787 0.015027
106 -0.001144 -0.019344 0.014090
107 0.000968 -0.013709 0.016132
108 0.000419 -0.018585 0.017176
109 0.001160 -0.169898 -0.168358
110 0.000554 -0.169683 -0.172063
111 -0.001386 -0.169062 -0.168532
112 -0.000681 -0.169011 -0.171544
113 -0.000842 -0.167978 -0.168436
114 -0.000806 -0.170592 -0.171639
115 -0.001536 0.067766 -0.202139
116 -0.001633 0.071542 -0.203530
117 0.000811 0.067501 -0.201177
118 -0.000053 0.069727 -0.204733
119 0.000418 0.065501 -0.204419
120 -0.000175 0.070845 -0.203262
121 -0.000510 0.067500 -0.342202
122 -0.000333 0.066271 -0.338968
123 -0.000029 0.068469 -0.337083
124 0.000232 0.067216 -0.335837
125 0.000388 0.066919 -0.350147
126 0.000303 0.064923 -0.350320
127 -0.000071 -0.029886 -0.205243
128 -0.000005 -0.030561 -0.207501
129 0.000029 -0.030740 -0.210188
130 -0.000041 -0.031040 -0.209678
131 0.000053 -0.028755 -0.196937
132 -0.000022 -0.028959 -0.195893
133 0.032505 0.047824 0.006175
----------------------------------------
Tot 0.012149 -0.282229 -1.431794
----------------------------------------
Max 0.578933
Res 0.095322 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.047824 constrained
Stress-tensor-Voigt (kbar): -19.20 -18.77 -9.29 -0.13 -0.48 0.04
(Free)E + p*V (eV/cell) -117929.1738
Target enthalpy (eV/cell) -117981.2908
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 1.816 -0.020 1.732 1.748 1.732 -0.095 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.746 1.848 -0.027 1.660 1.904 1.619 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.643 1.893 1.642 -0.075 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.638 1.861 1.668 -0.078 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.738 1.846 -0.026 1.642 1.893 1.643 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.864 -0.033 1.632 1.865 1.669 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.752 1.847 -0.027 1.627 1.910 1.659 -0.075 -0.140 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.848 -0.025 1.628 1.896 1.648 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.759 1.814 -0.020 1.735 1.744 1.737 -0.095 -0.083 -0.102
0.006 0.004 0.003 0.006 0.008
10 6.747 1.847 -0.026 1.661 1.905 1.621 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.865 -0.032 1.659 1.870 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.817 -0.023 1.747 1.750 1.740 -0.107 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.039 1.747 1.751 1.742 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.790 1.859 -0.040 1.748 1.750 1.743 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.758 1.738 1.757 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.791 1.859 -0.040 1.751 1.750 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.825 1.861 -0.046 1.774 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.791 1.859 -0.040 1.740 1.754 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.766 1.751 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.140 0.315 0.257 1.955 1.974 1.965 1.972 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.155 0.359 0.220 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.215
16 11.139 0.313 0.259 1.954 1.975 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.236 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.148 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.245
19 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.234 0.229
20 11.152 0.294 0.301 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.234 0.229
22 11.154 0.295 0.304 1.973 1.977 1.967 1.969 1.976 0.004
0.007 0.009 0.008 0.006 0.207 0.230 0.222
23 11.133 0.319 0.249 1.955 1.972 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.329 0.250 1.965 1.974 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.186 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.225 0.232
39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
40 11.197 0.384 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.167 0.336 0.234 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.197 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.226 0.231
43 11.196 0.387 0.210 1.975 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.236
46 11.167 0.331 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.228 0.230
47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.188 0.343 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 0.234
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 11.173 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 11.170 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 0.230 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
65 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 11.174 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 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 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 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.228 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 0.228 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 0.229 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 2.042 0.502 0.035 0.201 0.233 0.209 0.116 0.073 0.112
0.139 0.104 0.070 0.106 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1444 MB
siesta: ==============================
Begin CG move = 78
==============================
outcoor: Atomic coordinates (fractional):
0.46427736 0.42773163 0.38020162 1 1 O
0.48279580 0.91218259 0.37795249 1 2 O
0.98732217 0.17011800 0.37583057 1 3 O
0.98237220 0.67188172 0.37954230 1 4 O
0.64787925 0.17000813 0.37586915 1 5 O
0.65354212 0.67218755 0.37998058 1 6 O
0.81728915 0.42127304 0.37794154 1 7 O
0.81720084 0.92338315 0.37612608 1 8 O
0.16839152 0.42875850 0.37878931 1 9 O
0.15255779 0.91203296 0.37748984 1 10 O
0.31762905 0.15913388 0.37976744 1 11 O
0.31696796 0.64899213 0.38007423 1 12 O
0.65109194 0.33785259 0.36802215 2 13 Zn
0.65251723 0.83708588 0.36762796 2 14 Zn
0.98414897 0.33816077 0.36796721 2 15 Zn
0.98206385 0.83740565 0.36771130 2 16 Zn
0.31763912 0.30794699 0.36156315 2 17 Zn
0.31802073 0.82913140 0.36814231 2 18 Zn
0.48454188 0.07832471 0.36774900 2 19 Zn
0.50724133 0.59759672 0.36123299 2 20 Zn
0.15080240 0.07860916 0.36767160 2 21 Zn
0.12951520 0.60495019 0.35958022 2 22 Zn
0.81762348 0.08916457 0.36583230 2 23 Zn
0.81760573 0.58824149 0.36808718 2 24 Zn
0.64851879 0.33168458 0.32453629 1 25 O
0.65047267 0.82823580 0.32364904 1 26 O
0.98638602 0.33204142 0.32446610 1 27 O
0.98452570 0.82820576 0.32379035 1 28 O
0.31764100 0.32924624 0.32142952 1 29 O
0.31767784 0.82851589 0.32489184 1 30 O
0.48314012 0.08069308 0.32342210 1 31 O
0.48258463 0.58182010 0.32113451 1 32 O
0.15218707 0.08069548 0.32336259 1 33 O
0.15017176 0.58356682 0.31984436 1 34 O
0.81760046 0.08130332 0.32234982 1 35 O
0.81511369 0.58040635 0.32382645 1 36 O
0.81752760 0.41228093 0.31016049 2 37 Zn
0.81761905 0.91257231 0.30975998 2 38 Zn
0.14949504 0.41243939 0.30886203 2 39 Zn
0.15077269 0.91270256 0.30996150 2 40 Zn
0.48579361 0.41235948 0.30883038 2 41 Zn
0.48436738 0.91292286 0.30992493 2 42 Zn
0.64985154 0.16371624 0.30931229 2 43 Zn
0.65308213 0.66413989 0.30776978 2 44 Zn
0.31769376 0.16024171 0.30775323 2 45 Zn
0.31784629 0.67038286 0.30736764 2 46 Zn
0.98547077 0.16383534 0.30936989 2 47 Zn
0.97481393 0.66465207 0.30773164 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
0.31462735 0.50086352 0.39108430 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)
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 -117981.2149 -117981.2159 -117981.2919 0.0011 -5.0932
Dipole moment in unit cell = -0.0000 0.0000 -7.9344 D
Electric field for dipole correction = 0.000000 -0.000000 0.002193 Ry/Bohr/e
siesta: 2 -117981.2342 -117981.2090 -117981.2854 0.0216 -5.0430
Dipole moment in unit cell = -0.0000 0.0000 -7.5092 D
Electric field for dipole correction = 0.000000 -0.000000 0.002076 Ry/Bohr/e
siesta: 3 -117981.2152 -117981.2157 -117981.2869 0.0008 -5.0914
Dipole moment in unit cell = -0.0000 0.0000 -7.5055 D
Electric field for dipole correction = 0.000000 -0.000000 0.002075 Ry/Bohr/e
siesta: 4 -117981.2151 -117981.2157 -117981.2916 0.0008 -5.0918
Dipole moment in unit cell = -0.0000 0.0000 -7.5014 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 5 -117981.2150 -117981.2156 -117981.2916 0.0006 -5.0926
Dipole moment in unit cell = -0.0000 0.0000 -7.5005 D
Electric field for dipole correction = 0.000000 -0.000000 0.002073 Ry/Bohr/e
siesta: 6 -117981.2150 -117981.2155 -117981.2916 0.0005 -5.0929
Dipole moment in unit cell = -0.0000 0.0000 -7.5020 D
Electric field for dipole correction = 0.000000 -0.000000 0.002074 Ry/Bohr/e
siesta: 7 -117981.2150 -117981.2154 -117981.2915 0.0005 -5.0929
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: E_KS(eV) = -117981.2152
siesta: Atomic forces (eV/Ang):
1 0.000346 -0.001005 -0.002280
2 0.007592 -0.006773 -0.018789
3 -0.006138 0.003174 -0.000660
4 -0.003214 0.001466 0.023362
5 -0.000817 0.002148 0.001675
6 0.018207 0.001386 -0.012552
7 0.004262 -0.009041 -0.002154
8 0.009718 0.001655 -0.018431
9 -0.019332 -0.008646 -0.013312
10 -0.008867 0.016427 0.025116
11 0.001470 0.019103 -0.013092
12 0.009411 -0.002123 -0.003376
13 -0.005625 0.001120 -0.003744
14 -0.003149 -0.006939 0.005516
15 -0.001446 -0.000642 -0.001294
16 0.004381 -0.011394 -0.009904
17 0.005831 -0.008944 0.001158
18 0.001947 0.007310 0.011186
19 -0.004428 0.018509 -0.008070
20 -0.016054 -0.008473 -0.006645
21 0.003534 -0.020275 0.002231
22 0.002237 -0.000185 0.018710
23 0.001413 0.006413 0.000421
24 0.007573 0.001939 0.003272
25 -0.002060 0.003655 -0.001897
26 -0.005168 -0.008731 0.007782
27 0.002117 -0.002208 0.000564
28 -0.003827 0.002623 -0.026790
29 0.001043 0.003533 -0.002863
30 0.000903 -0.001869 0.002970
31 -0.000512 0.000061 -0.006207
32 0.004168 -0.006374 0.005033
33 0.003000 -0.004970 0.001789
34 -0.003394 0.004295 0.004616
35 0.001691 -0.001722 0.003536
36 0.004700 -0.014374 0.004331
37 0.001118 0.004126 -0.000970
38 -0.000269 -0.003432 -0.001922
39 -0.000589 0.009116 0.005827
40 0.007283 0.000320 -0.005164
41 -0.002010 0.001092 0.004053
42 -0.001589 -0.007577 -0.002953
43 0.004703 0.002890 0.002864
44 0.004858 0.000634 0.008577
45 0.000402 -0.004500 0.000451
46 0.003020 -0.005027 -0.007307
47 -0.004270 0.004485 0.000236
48 -0.001998 0.000773 -0.002353
49 -0.006888 0.013274 0.550522
50 -0.002565 -0.085440 0.337260
51 0.009978 -0.005441 0.062762
52 0.052692 -0.059295 0.465032
53 0.001878 0.020101 0.086708
54 -0.051307 -0.066032 0.452200
55 -0.050504 0.050648 0.578408
56 0.011987 -0.002007 0.235432
57 0.040166 0.043018 0.504770
58 -0.071882 0.006451 0.099687
59 0.003433 0.004452 0.192968
60 0.034235 0.057051 0.025264
61 -0.010307 0.043288 0.129828
62 -0.005684 -0.058474 -0.040569
63 0.077833 0.018961 0.044741
64 0.007537 -0.017602 -0.010294
65 -0.059026 0.010872 0.054513
66 -0.010173 -0.023451 0.062452
67 -0.017587 -0.029165 -0.094221
68 -0.006422 0.058764 -0.151594
69 -0.025809 -0.080372 -0.074325
70 -0.010233 0.052133 -0.083408
71 0.045706 -0.084329 -0.089059
72 0.021761 0.064923 -0.087250
73 0.000723 -0.002178 -0.053036
74 -0.003656 0.015185 -0.012622
75 -0.007086 0.000814 -0.032998
76 0.000687 0.014031 0.003966
77 0.010763 0.000928 -0.038408
78 0.005653 0.015577 -0.005844
79 0.002915 0.004996 0.020771
80 0.001038 -0.011415 0.015781
81 0.003418 0.013218 -0.008341
82 0.005041 -0.011882 0.014301
83 -0.003638 0.013630 0.001417
84 -0.004068 -0.015742 0.025291
85 -0.004696 0.035085 0.101242
86 -0.001932 0.038844 0.077917
87 -0.002742 0.035963 0.091733
88 -0.004133 0.040965 0.078796
89 0.005392 0.032509 0.107896
90 0.003175 0.037221 0.081788
91 -0.007259 -0.025848 -0.100346
92 -0.001577 -0.011426 -0.108717
93 0.001672 -0.028427 -0.102227
94 0.002346 -0.007940 -0.106001
95 0.004621 -0.028162 -0.110938
96 -0.001335 -0.006337 -0.106488
97 0.000352 0.023349 0.155062
98 0.001175 0.020054 0.159800
99 0.001147 0.022782 0.152449
100 0.000870 0.020920 0.159278
101 -0.000985 0.021801 0.152641
102 -0.000586 0.020612 0.160139
103 0.001928 -0.014979 0.014050
104 0.001844 -0.021158 0.015390
105 -0.002486 -0.014784 0.015028
106 -0.001142 -0.019347 0.014058
107 0.000974 -0.013706 0.016146
108 0.000418 -0.018580 0.017149
109 0.001164 -0.169910 -0.168382
110 0.000558 -0.169676 -0.172090
111 -0.001390 -0.169067 -0.168552
112 -0.000681 -0.169000 -0.171573
113 -0.000844 -0.167987 -0.168457
114 -0.000811 -0.170581 -0.171658
115 -0.001542 0.067767 -0.202154
116 -0.001638 0.071547 -0.203529
117 0.000813 0.067500 -0.201189
118 -0.000051 0.069727 -0.204731
119 0.000421 0.065498 -0.204443
120 -0.000172 0.070849 -0.203266
121 -0.000507 0.067480 -0.342308
122 -0.000341 0.066249 -0.339075
123 -0.000025 0.068444 -0.337187
124 0.000235 0.067187 -0.335952
125 0.000385 0.066900 -0.350248
126 0.000295 0.064897 -0.350437
127 -0.000072 -0.029869 -0.205121
128 -0.000005 -0.030543 -0.207379
129 0.000030 -0.030724 -0.210065
130 -0.000040 -0.031022 -0.209555
131 0.000053 -0.028738 -0.196815
132 -0.000022 -0.028940 -0.195770
133 0.009645 0.018490 -0.003624
----------------------------------------
Tot 0.015282 -0.281596 -1.433061
----------------------------------------
Max 0.578408
Res 0.095265 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.026790 constrained
Stress-tensor-Voigt (kbar): -19.19 -18.78 -9.28 -0.13 -0.47 0.04
(Free)E + p*V (eV/cell) -117929.1797
Target enthalpy (eV/cell) -117981.2913
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 1.816 -0.020 1.732 1.748 1.732 -0.095 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.746 1.848 -0.027 1.659 1.905 1.619 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.738 1.847 -0.026 1.642 1.893 1.642 -0.075 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.638 1.862 1.668 -0.078 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.738 1.846 -0.026 1.642 1.893 1.643 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.747 1.864 -0.033 1.632 1.865 1.669 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.006 0.006
7 6.752 1.847 -0.027 1.627 1.910 1.659 -0.075 -0.140 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.848 -0.025 1.628 1.896 1.648 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.759 1.814 -0.020 1.735 1.744 1.737 -0.095 -0.083 -0.102
0.006 0.004 0.003 0.006 0.008
10 6.747 1.847 -0.026 1.661 1.905 1.621 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.865 -0.032 1.659 1.870 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.817 -0.023 1.747 1.750 1.740 -0.107 -0.086 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.795 1.858 -0.040 1.759 1.740 1.749 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.789 1.859 -0.039 1.747 1.751 1.742 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
27 6.797 1.858 -0.040 1.759 1.744 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.790 1.859 -0.040 1.748 1.750 1.743 -0.099 -0.107 -0.098
0.006 0.007 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.783 1.749 1.771 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.758 1.738 1.757 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.791 1.859 -0.040 1.751 1.750 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.006 0.007 0.006
32 6.824 1.859 -0.045 1.773 1.742 1.777 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.751 1.751 1.739 -0.099 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
34 6.826 1.861 -0.046 1.774 1.743 1.775 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.754 1.752 1.750 -0.101 -0.108 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.791 1.859 -0.040 1.740 1.754 1.747 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.815 1.855 -0.041 1.762 1.753 1.763 -0.103 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
50 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
51 6.829 1.854 -0.042 1.771 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.766 1.751 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.042 1.771 1.760 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.812 1.856 -0.041 1.757 1.757 1.759 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.758 1.756 1.760 -0.102 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.825 1.856 -0.043 1.767 1.761 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.768 1.763 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 1.764 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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.771 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 1.749 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 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 1.768 -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 -0.042 1.765 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 1.766 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 11.160 0.361 0.222 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.231 0.213
14 11.139 0.315 0.257 1.955 1.974 1.965 1.972 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.234
15 11.155 0.359 0.220 1.970 1.979 1.969 1.980 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.215
16 11.139 0.313 0.259 1.954 1.975 1.964 1.973 1.949 0.010
0.009 0.011 0.010 0.011 0.231 0.236 0.235
17 11.148 0.300 0.295 1.979 1.967 1.969 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.231 0.201
18 11.148 0.333 0.237 1.957 1.981 1.969 1.976 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.234 0.245
19 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
20 11.152 0.294 0.301 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.146 0.328 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.234 0.229
22 11.154 0.295 0.304 1.973 1.977 1.967 1.969 1.976 0.004
0.007 0.009 0.008 0.006 0.207 0.230 0.222
23 11.133 0.319 0.249 1.955 1.972 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.329 0.250 1.965 1.974 1.969 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.200 0.390 0.208 1.976 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.225 0.234
38 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.234 0.225 0.232
39 11.164 0.335 0.234 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.230
40 11.197 0.384 0.212 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.166 0.336 0.234 1.975 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.231
42 11.197 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.236 0.226 0.231
43 11.196 0.387 0.210 1.975 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
44 11.191 0.350 0.233 1.976 1.978 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.231 0.234
45 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.236
46 11.167 0.331 0.239 1.975 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.231 0.228 0.230
47 11.194 0.384 0.211 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
48 11.188 0.343 0.238 1.975 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.232 0.234
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 11.173 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 11.170 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 0.230 0.233
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
65 11.171 0.329 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.233
66 11.159 0.318 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.226 0.231
67 11.167 0.335 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.229
68 11.178 0.344 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.176 0.345 0.229 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
70 11.174 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 0.229 0.231
71 11.176 0.344 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.229
72 11.174 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 0.229 0.231
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 0.233 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 0.005
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 1.975 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 0.005 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 0.228 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 0.228 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 0.229 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 2.042 0.503 0.035 0.201 0.233 0.209 0.116 0.073 0.112
0.139 0.104 0.070 0.106 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 1444 MB
outcoor: Relaxed atomic coordinates (fractional):
0.46427736 0.42773163 0.38020162 1 1 O
0.48279580 0.91218259 0.37795249 1 2 O
0.98732217 0.17011800 0.37583057 1 3 O
0.98237220 0.67188172 0.37954230 1 4 O
0.64787925 0.17000813 0.37586915 1 5 O
0.65354212 0.67218755 0.37998058 1 6 O
0.81728915 0.42127304 0.37794154 1 7 O
0.81720084 0.92338315 0.37612608 1 8 O
0.16839152 0.42875850 0.37878931 1 9 O
0.15255779 0.91203296 0.37748984 1 10 O
0.31762905 0.15913388 0.37976744 1 11 O
0.31696796 0.64899213 0.38007423 1 12 O
0.65109194 0.33785259 0.36802215 2 13 Zn
0.65251723 0.83708588 0.36762796 2 14 Zn
0.98414897 0.33816077 0.36796721 2 15 Zn
0.98206385 0.83740565 0.36771130 2 16 Zn
0.31763912 0.30794699 0.36156315 2 17 Zn
0.31802073 0.82913140 0.36814231 2 18 Zn
0.48454188 0.07832471 0.36774900 2 19 Zn
0.50724133 0.59759672 0.36123299 2 20 Zn
0.15080240 0.07860916 0.36767160 2 21 Zn
0.12951520 0.60495019 0.35958022 2 22 Zn
0.81762348 0.08916457 0.36583230 2 23 Zn
0.81760573 0.58824149 0.36808718 2 24 Zn
0.64851879 0.33168458 0.32453629 1 25 O
0.65047267 0.82823580 0.32364904 1 26 O
0.98638602 0.33204142 0.32446610 1 27 O
0.98452570 0.82820576 0.32379035 1 28 O
0.31764100 0.32924624 0.32142952 1 29 O
0.31767784 0.82851589 0.32489184 1 30 O
0.48314012 0.08069308 0.32342210 1 31 O
0.48258463 0.58182010 0.32113451 1 32 O
0.15218707 0.08069548 0.32336259 1 33 O
0.15017176 0.58356682 0.31984436 1 34 O
0.81760046 0.08130332 0.32234982 1 35 O
0.81511369 0.58040635 0.32382645 1 36 O
0.81752760 0.41228093 0.31016049 2 37 Zn
0.81761905 0.91257231 0.30975998 2 38 Zn
0.14949504 0.41243939 0.30886203 2 39 Zn
0.15077269 0.91270256 0.30996150 2 40 Zn
0.48579361 0.41235948 0.30883038 2 41 Zn
0.48436738 0.91292286 0.30992493 2 42 Zn
0.64985154 0.16371624 0.30931229 2 43 Zn
0.65308213 0.66413989 0.30776978 2 44 Zn
0.31769376 0.16024171 0.30775323 2 45 Zn
0.31784629 0.67038286 0.30736764 2 46 Zn
0.98547077 0.16383534 0.30936989 2 47 Zn
0.97481393 0.66465207 0.30773164 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
0.31462735 0.50086352 0.39108430 4 133 Al
coxmol: Writing XMOL coordinates into file pos-5.xyz
coceri: Writing CERIUS coordinates into file pos-5.xtl
Writing WFSX for COOP/COHP in pos-5.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 = -11996.941745
siesta: Eions = 140156.437305
siesta: Ena = 12218.140162
siesta: Ekin = 113803.316155
siesta: Enl = -83795.858631
siesta: DEna = -247.196275
siesta: DUscf = 52.848916
siesta: DUext = 0.083330
siesta: Exc = -19856.111545
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -117981.215045
siesta: Etot = -117981.215193
siesta: FreeEng = -117981.291273
siesta: Final energy (eV):
siesta: Band Struct. = -11996.941745
siesta: Kinetic = 113803.316155
siesta: Hartree = 2164659.950506
siesta: Ext. field = 0.083330
siesta: Exch.-corr. = -19856.111545
siesta: Ion-electron =-4429410.899234
siesta: Ion-ion = 2052822.445596
siesta: Ekinion = 0.000000
siesta: Total = -117981.215193
siesta: Atomic forces (eV/Ang):
siesta: 1 0.000346 -0.001005 -0.002280
siesta: 2 0.007592 -0.006773 -0.018789
siesta: 3 -0.006138 0.003174 -0.000660
siesta: 4 -0.003214 0.001466 0.023362
siesta: 5 -0.000817 0.002148 0.001675
siesta: 6 0.018207 0.001386 -0.012552
siesta: 7 0.004262 -0.009041 -0.002154
siesta: 8 0.009718 0.001655 -0.018431
siesta: 9 -0.019332 -0.008646 -0.013312
siesta: 10 -0.008867 0.016427 0.025116
siesta: 11 0.001470 0.019103 -0.013092
siesta: 12 0.009411 -0.002123 -0.003376
siesta: 13 -0.005625 0.001120 -0.003744
siesta: 14 -0.003149 -0.006939 0.005516
siesta: 15 -0.001446 -0.000642 -0.001294
siesta: 16 0.004381 -0.011394 -0.009904
siesta: 17 0.005831 -0.008944 0.001158
siesta: 18 0.001947 0.007310 0.011186
siesta: 19 -0.004428 0.018509 -0.008070
siesta: 20 -0.016054 -0.008473 -0.006645
siesta: 21 0.003534 -0.020275 0.002231
siesta: 22 0.002237 -0.000185 0.018710
siesta: 23 0.001413 0.006413 0.000421
siesta: 24 0.007573 0.001939 0.003272
siesta: 25 -0.002060 0.003655 -0.001897
siesta: 26 -0.005168 -0.008731 0.007782
siesta: 27 0.002117 -0.002208 0.000564
siesta: 28 -0.003827 0.002623 -0.026790
siesta: 29 0.001043 0.003533 -0.002863
siesta: 30 0.000903 -0.001869 0.002970
siesta: 31 -0.000512 0.000061 -0.006207
siesta: 32 0.004168 -0.006374 0.005033
siesta: 33 0.003000 -0.004970 0.001789
siesta: 34 -0.003394 0.004295 0.004616
siesta: 35 0.001691 -0.001722 0.003536
siesta: 36 0.004700 -0.014374 0.004331
siesta: 37 0.001118 0.004126 -0.000970
siesta: 38 -0.000269 -0.003432 -0.001922
siesta: 39 -0.000589 0.009116 0.005827
siesta: 40 0.007283 0.000320 -0.005164
siesta: 41 -0.002010 0.001092 0.004053
siesta: 42 -0.001589 -0.007577 -0.002953
siesta: 43 0.004703 0.002890 0.002864
siesta: 44 0.004858 0.000634 0.008577
siesta: 45 0.000402 -0.004500 0.000451
siesta: 46 0.003020 -0.005027 -0.007307
siesta: 47 -0.004270 0.004485 0.000236
siesta: 48 -0.001998 0.000773 -0.002353
siesta: 49 -0.006888 0.013274 0.550522
siesta: 50 -0.002565 -0.085440 0.337260
siesta: 51 0.009978 -0.005441 0.062762
siesta: 52 0.052692 -0.059295 0.465032
siesta: 53 0.001878 0.020101 0.086708
siesta: 54 -0.051307 -0.066032 0.452200
siesta: 55 -0.050504 0.050648 0.578408
siesta: 56 0.011987 -0.002007 0.235432
siesta: 57 0.040166 0.043018 0.504770
siesta: 58 -0.071882 0.006451 0.099687
siesta: 59 0.003433 0.004452 0.192968
siesta: 60 0.034235 0.057051 0.025264
siesta: 61 -0.010307 0.043288 0.129828
siesta: 62 -0.005684 -0.058474 -0.040569
siesta: 63 0.077833 0.018961 0.044741
siesta: 64 0.007537 -0.017602 -0.010294
siesta: 65 -0.059026 0.010872 0.054513
siesta: 66 -0.010173 -0.023451 0.062452
siesta: 67 -0.017587 -0.029165 -0.094221
siesta: 68 -0.006422 0.058764 -0.151594
siesta: 69 -0.025809 -0.080372 -0.074325
siesta: 70 -0.010233 0.052133 -0.083408
siesta: 71 0.045706 -0.084329 -0.089059
siesta: 72 0.021761 0.064923 -0.087250
siesta: 73 0.000723 -0.002178 -0.053036
siesta: 74 -0.003656 0.015185 -0.012622
siesta: 75 -0.007086 0.000814 -0.032998
siesta: 76 0.000687 0.014031 0.003966
siesta: 77 0.010763 0.000928 -0.038408
siesta: 78 0.005653 0.015577 -0.005844
siesta: 79 0.002915 0.004996 0.020771
siesta: 80 0.001038 -0.011415 0.015781
siesta: 81 0.003418 0.013218 -0.008341
siesta: 82 0.005041 -0.011882 0.014301
siesta: 83 -0.003638 0.013630 0.001417
siesta: 84 -0.004068 -0.015742 0.025291
siesta: 85 -0.004696 0.035085 0.101242
siesta: 86 -0.001932 0.038844 0.077917
siesta: 87 -0.002742 0.035963 0.091733
siesta: 88 -0.004133 0.040965 0.078796
siesta: 89 0.005392 0.032509 0.107896
siesta: 90 0.003175 0.037221 0.081788
siesta: 91 -0.007259 -0.025848 -0.100346
siesta: 92 -0.001577 -0.011426 -0.108717
siesta: 93 0.001672 -0.028427 -0.102227
siesta: 94 0.002346 -0.007940 -0.106001
siesta: 95 0.004621 -0.028162 -0.110938
siesta: 96 -0.001335 -0.006337 -0.106488
siesta: 97 0.000352 0.023349 0.155062
siesta: 98 0.001175 0.020054 0.159800
siesta: 99 0.001147 0.022782 0.152449
siesta: 100 0.000870 0.020920 0.159278
siesta: 101 -0.000985 0.021801 0.152641
siesta: 102 -0.000586 0.020612 0.160139
siesta: 103 0.001928 -0.014979 0.014050
siesta: 104 0.001844 -0.021158 0.015390
siesta: 105 -0.002486 -0.014784 0.015028
siesta: 106 -0.001142 -0.019347 0.014058
siesta: 107 0.000974 -0.013706 0.016146
siesta: 108 0.000418 -0.018580 0.017149
siesta: 109 0.001164 -0.169910 -0.168382
siesta: 110 0.000558 -0.169676 -0.172090
siesta: 111 -0.001390 -0.169067 -0.168552
siesta: 112 -0.000681 -0.169000 -0.171573
siesta: 113 -0.000844 -0.167987 -0.168457
siesta: 114 -0.000811 -0.170581 -0.171658
siesta: 115 -0.001542 0.067767 -0.202154
siesta: 116 -0.001638 0.071547 -0.203529
siesta: 117 0.000813 0.067500 -0.201189
siesta: 118 -0.000051 0.069727 -0.204731
siesta: 119 0.000421 0.065498 -0.204443
siesta: 120 -0.000172 0.070849 -0.203266
siesta: 121 -0.000507 0.067480 -0.342308
siesta: 122 -0.000341 0.066249 -0.339075
siesta: 123 -0.000025 0.068444 -0.337187
siesta: 124 0.000235 0.067187 -0.335952
siesta: 125 0.000385 0.066900 -0.350248
siesta: 126 0.000295 0.064897 -0.350437
siesta: 127 -0.000072 -0.029869 -0.205121
siesta: 128 -0.000005 -0.030543 -0.207379
siesta: 129 0.000030 -0.030724 -0.210065
siesta: 130 -0.000040 -0.031022 -0.209555
siesta: 131 0.000053 -0.028738 -0.196815
siesta: 132 -0.000022 -0.028940 -0.195770
siesta: 133 0.009645 0.018490 -0.003624
siesta: ----------------------------------------
siesta: Tot 0.015282 -0.281596 -1.433061
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.011979 -0.000078 0.000026
siesta: -0.000078 -0.011719 -0.000295
siesta: 0.000025 -0.000295 -0.005793
siesta: Cell volume = 5301.144543 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00010706 0.00008464 Ry/Bohr**3
siesta: 0.00983025 0.00777165 eV/Ang**3
siesta: 15.74997424 12.45169716 kBar
(Free)E+ p_basis*V_orbitals = -117927.575363
(Free)Eharris+ p_basis*V_orbitals = -117927.574983
siesta: Electric dipole (a.u.) = -0.000000 0.000000 -2.952580
siesta: Electric dipole (Debye) = -0.000000 0.000000 -7.504714
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 -0.329 O
2 -0.342 O
3 -0.344 O
4 -0.351 O
5 -0.344 O
6 -0.351 O
7 -0.357 O
8 -0.331 O
9 -0.330 O
10 -0.343 O
11 -0.350 O
12 -0.321 O
13 0.404 Zn
14 0.374 Zn
15 0.403 Zn
16 0.374 Zn
17 0.374 Zn
18 0.399 Zn
19 0.376 Zn
20 0.371 Zn
21 0.376 Zn
22 0.372 Zn
23 0.383 Zn
24 0.358 Zn
25 -0.343 O
26 -0.340 O
27 -0.343 O
28 -0.340 O
29 -0.334 O
30 -0.341 O
31 -0.341 O
32 -0.336 O
33 -0.341 O
34 -0.335 O
35 -0.334 O
36 -0.342 O
37 0.342 Zn
38 0.343 Zn
39 0.340 Zn
40 0.343 Zn
41 0.339 Zn
42 0.342 Zn
43 0.348 Zn
44 0.341 Zn
45 0.343 Zn
46 0.340 Zn
47 0.348 Zn
48 0.341 Zn
49 -0.342 O
50 -0.340 O
51 -0.341 O
52 -0.341 O
53 -0.340 O
54 -0.341 O
55 -0.342 O
56 -0.338 O
57 -0.342 O
58 -0.338 O
59 -0.338 O
60 -0.337 O
61 0.337 Zn
62 0.337 Zn
63 0.337 Zn
64 0.341 Zn
65 0.337 Zn
66 0.342 Zn
67 0.346 Zn
68 0.342 Zn
69 0.342 Zn
70 0.344 Zn
71 0.342 Zn
72 0.344 Zn
73 -0.340 O
74 -0.340 O
75 -0.340 O
76 -0.341 O
77 -0.340 O
78 -0.340 O
79 -0.343 O
80 -0.343 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 0.328 Zn
91 0.358 Zn
92 0.358 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 0.545 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 -0.403 O
2 -0.403 O
3 -0.404 O
4 -0.417 O
5 -0.404 O
6 -0.417 O
7 -0.422 O
8 -0.386 O
9 -0.404 O
10 -0.403 O
11 -0.415 O
12 -0.394 O
13 0.470 Zn
14 0.442 Zn
15 0.469 Zn
16 0.441 Zn
17 0.447 Zn
18 0.462 Zn
19 0.444 Zn
20 0.443 Zn
21 0.445 Zn
22 0.445 Zn
23 0.450 Zn
24 0.428 Zn
25 -0.415 O
26 -0.409 O
27 -0.415 O
28 -0.409 O
29 -0.404 O
30 -0.411 O
31 -0.413 O
32 -0.407 O
33 -0.413 O
34 -0.406 O
35 -0.403 O
36 -0.413 O
37 0.417 Zn
38 0.416 Zn
39 0.412 Zn
40 0.417 Zn
41 0.411 Zn
42 0.416 Zn
43 0.422 Zn
44 0.415 Zn
45 0.416 Zn
46 0.413 Zn
47 0.422 Zn
48 0.412 Zn
49 -0.413 O
50 -0.411 O
51 -0.412 O
52 -0.412 O
53 -0.411 O
54 -0.411 O
55 -0.413 O
56 -0.406 O
57 -0.414 O
58 -0.407 O
59 -0.406 O
60 -0.408 O
61 0.411 Zn
62 0.410 Zn
63 0.410 Zn
64 0.411 Zn
65 0.410 Zn
66 0.413 Zn
67 0.416 Zn
68 0.413 Zn
69 0.413 Zn
70 0.415 Zn
71 0.413 Zn
72 0.415 Zn
73 -0.412 O
74 -0.412 O
75 -0.412 O
76 -0.412 O
77 -0.412 O
78 -0.412 O
79 -0.414 O
80 -0.414 O
81 -0.414 O
82 -0.414 O
83 -0.414 O
84 -0.414 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 0.432 Zn
92 0.432 Zn
93 0.431 Zn
94 0.432 Zn
95 0.431 Zn
96 0.431 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 0.665 Al
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
* Maximum dynamic memory allocated : Node 0 = 1444 MB
* Maximum memory occured during init_pulay_arrrays
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 433610.745 433610.745 100.00
timer: Setup 1 0.323 0.323 0.00
timer: bands 1 0.000 0.000 0.00
timer: writewave 2 64.985 129.970 0.03
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 79 5460.985 431417.797 99.49
timer: hsparse 79 0.697 55.039 0.01
timer: overlap 79 0.298 23.533 0.01
timer: IterSCF 1894 225.710 427494.424 98.59
timer: kinefsm 158 0.302 47.674 0.01
timer: nlefsm 158 1.851 292.535 0.07
timer: DHSCF 1974 27.070 53436.054 12.32
timer: DHSCF1 1 0.228 0.228 0.00
timer: DHSCF2 79 14.065 1111.170 0.26
timer: REORD 19911 0.008 159.037 0.04
timer: POISON 2053 0.552 1133.752 0.26
timer: DHSCF3 1974 25.646 50624.576 11.68
timer: rhoofd 1974 12.553 24779.868 5.71
timer: cellXC 1974 2.047 4039.923 0.93
timer: vmat 1973 10.226 20176.454 4.65
timer: MolMec 158 0.000 0.031 0.00
timer: diagon 1894 198.789 376507.222 86.83
timer: c-eigval 9470 13.078 123844.383 28.56
timer: c-buildHS 9470 0.045 427.236 0.10
timer: cdiag 18950 15.240 288791.125 66.60
timer: cdiag1 18950 0.969 18365.404 4.24
timer: cdiag2 18950 2.939 55699.812 12.85
timer: cdiag3 18950 10.890 206364.175 47.59
timer: cdiag4 18950 0.441 8356.980 1.93
timer: c-eigvec 9475 17.486 165676.955 38.21
timer: c-buildD 9470 9.198 87104.134 20.09
timer: DHSCF4 79 20.712 1636.230 0.38
timer: dfscf 79 19.344 1528.211 0.35
timer: overfsm 79 0.294 23.211 0.01
timer: pdos 1 2040.312 2040.312 0.47
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 350709.808 350709.808 100.00
elaps: Setup 1 0.391 0.391 0.00
elaps: bands 1 0.000 0.000 0.00
elaps: writewave 2 41.153 82.306 0.02
elaps: KSV_init 1 0.000 0.000 0.00
elaps: IterMD 79 4410.360 348418.444 99.35
elaps: hsparse 79 0.772 60.984 0.02
elaps: overlap 79 0.333 26.345 0.01
elaps: IterSCF 1894 181.685 344110.588 98.12
elaps: kinefsm 158 0.331 52.355 0.01
elaps: nlefsm 158 2.025 319.876 0.09
elaps: DHSCF 1974 29.720 58667.308 16.73
elaps: DHSCF1 1 0.319 0.319 0.00
elaps: DHSCF2 79 15.405 1216.960 0.35
elaps: REORD 19911 0.009 172.814 0.05
elaps: POISON 2053 0.603 1238.169 0.35
elaps: DHSCF3 1974 28.154 55575.454 15.85
elaps: rhoofd 1974 13.784 27209.760 7.76
elaps: cellXC 1974 2.252 4446.351 1.27
elaps: vmat 1973 11.223 22143.627 6.31
elaps: MolMec 158 0.000 0.002 0.00
elaps: diagon 1894 152.121 288116.829 82.15
elaps: c-eigval 9470 8.795 83289.657 23.75
elaps: c-buildHS 9470 0.049 466.477 0.13
elaps: cdiag 18950 10.157 192467.071 54.88
elaps: cdiag1 18950 0.337 6394.199 1.82
elaps: cdiag2 18950 1.187 22494.519 6.41
elaps: cdiag3 18950 8.497 161010.837 45.91
elaps: cdiag4 18950 0.135 2562.458 0.73
elaps: c-eigvec 9475 11.613 110031.285 31.37
elaps: c-buildD 9470 10.017 94864.866 27.05
elaps: DHSCF4 79 22.844 1804.638 0.51
elaps: dfscf 79 21.318 1684.148 0.48
elaps: overfsm 79 0.324 25.589 0.01
elaps: pdos 1 2185.025 2185.025 0.62
elaps: optical 1 0.009 0.009 0.00
>> End of run: 6-MAY-2017 22:09:31