Siesta Version: siesta-3.2-pl-5
Architecture : intel11-bullxmpi
Compiler flags: mpif90 -w -O1 -mp
PARALLEL version
* Running on 12 nodes in parallel
>> Start of run: 7-MAY-2017 22:29:38
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel pos-6
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
0.315986666 0.579131750 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-6
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: 5.82218 12.32142 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
* ProcessorY, Blocksize: 3 24
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
0.31598667 0.57913175 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 = 169 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -12420.408988
siesta: Eions = 140156.437305
siesta: Ena = 12217.015989
siesta: Ekin = 113531.066582
siesta: Enl = -83711.655995
siesta: DEna = -0.003034
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -19824.863014
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118071.483989
siesta: Etot = -117944.876777
siesta: FreeEng = -117944.876777
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118071.4840 -117944.8768 -117944.8768 1.8891 -6.2481
timer: Routine,Calls,Time,% = IterSCF 1 726.256 93.81
elaps: Routine,Calls,Wall,% = IterSCF 1 61.195 94.11
Dipole moment in unit cell = 0.0000 0.0000 8.8472 D
Electric field for dipole correction = 0.000000 0.000000 -0.002445 Ry/Bohr/e
siesta: 2 -118520.8306 -117786.8816 -117786.9276 4.8102 2.3147
Dipole moment in unit cell = 0.0000 0.0000 1.2435 D
Electric field for dipole correction = 0.000000 0.000000 -0.000344 Ry/Bohr/e
siesta: 3 -117984.8303 -117952.7500 -117952.8299 1.1385 -4.0328
Dipole moment in unit cell = 0.0000 0.0000 0.6924 D
Electric field for dipole correction = 0.000000 0.000000 -0.000191 Ry/Bohr/e
siesta: 4 -118003.0956 -117943.0542 -117943.1584 0.8989 -3.1829
Dipole moment in unit cell = 0.0000 0.0000 0.3913 D
Electric field for dipole correction = 0.000000 0.000000 -0.000108 Ry/Bohr/e
siesta: 5 -118002.5971 -117942.6960 -117942.7679 0.8872 -3.2092
Dipole moment in unit cell = 0.0000 0.0000 -3.3768 D
Electric field for dipole correction = 0.000000 0.000000 0.000933 Ry/Bohr/e
siesta: 6 -117992.6104 -117942.2183 -117942.2974 0.8219 -3.6090
Dipole moment in unit cell = 0.0000 0.0000 -5.3875 D
Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e
siesta: 7 -117998.4693 -117937.1347 -117937.2440 0.7110 -3.4735
Dipole moment in unit cell = 0.0000 0.0000 -7.7575 D
Electric field for dipole correction = 0.000000 0.000000 0.002144 Ry/Bohr/e
siesta: 8 -117996.5815 -117936.2847 -117936.4173 1.0900 -3.7044
Dipole moment in unit cell = 0.0000 0.0000 -12.6628 D
Electric field for dipole correction = 0.000000 0.000000 0.003500 Ry/Bohr/e
siesta: 9 -117999.5012 -117934.1006 -117934.1772 1.2442 -3.8808
Dipole moment in unit cell = 0.0000 0.0000 -14.7873 D
Electric field for dipole correction = 0.000000 0.000000 0.004087 Ry/Bohr/e
siesta: 10 -118006.1303 -117931.1352 -117931.1649 1.5708 -3.9585
Dipole moment in unit cell = 0.0000 0.0000 -14.3860 D
Electric field for dipole correction = 0.000000 0.000000 0.003976 Ry/Bohr/e
siesta: 11 -118005.1726 -117931.6989 -117931.7234 1.2274 -4.4973
Dipole moment in unit cell = 0.0000 0.0000 -12.5335 D
Electric field for dipole correction = 0.000000 0.000000 0.003464 Ry/Bohr/e
siesta: 12 -118005.4346 -117929.7498 -117929.8024 1.0283 -5.5648
Dipole moment in unit cell = 0.0000 0.0000 -11.4381 D
Electric field for dipole correction = 0.000000 0.000000 0.003162 Ry/Bohr/e
siesta: 13 -118003.1100 -117929.5959 -117929.6156 0.9988 -5.7728
Dipole moment in unit cell = 0.0000 0.0000 -10.3447 D
Electric field for dipole correction = 0.000000 0.000000 0.002859 Ry/Bohr/e
siesta: 14 -117999.8018 -117930.9654 -117931.0072 0.9611 -5.8628
Dipole moment in unit cell = 0.0000 0.0000 -10.3412 D
Electric field for dipole correction = 0.000000 0.000000 0.002858 Ry/Bohr/e
siesta: 15 -117998.6736 -117931.8257 -117931.8802 0.9638 -5.9705
Dipole moment in unit cell = 0.0000 0.0000 -10.9531 D
Electric field for dipole correction = 0.000000 0.000000 0.003027 Ry/Bohr/e
siesta: 16 -117992.3368 -117936.1819 -117936.2356 0.9322 -6.0911
Dipole moment in unit cell = 0.0000 0.0000 -10.8168 D
Electric field for dipole correction = 0.000000 0.000000 0.002990 Ry/Bohr/e
siesta: 17 -117991.9263 -117936.3750 -117936.4585 0.9275 -6.1042
Dipole moment in unit cell = 0.0000 0.0000 -10.9961 D
Electric field for dipole correction = 0.000000 0.000000 0.003039 Ry/Bohr/e
siesta: 18 -117991.3239 -117936.4720 -117936.5590 0.9160 -6.0911
Dipole moment in unit cell = 0.0000 0.0000 -11.6084 D
Electric field for dipole correction = 0.000000 0.000000 0.003209 Ry/Bohr/e
siesta: 19 -117985.8275 -117938.5868 -117938.6815 1.6009 -5.6823
Dipole moment in unit cell = 0.0000 0.0000 -11.5214 D
Electric field for dipole correction = 0.000000 0.000000 0.003185 Ry/Bohr/e
siesta: 20 -117985.2697 -117938.7610 -117938.8015 1.5687 -5.6440
Dipole moment in unit cell = 0.0000 0.0000 -10.9176 D
Electric field for dipole correction = 0.000000 0.000000 0.003018 Ry/Bohr/e
siesta: 21 -117982.3067 -117940.0368 -117940.0800 0.6915 -5.5339
Dipole moment in unit cell = 0.0000 0.0000 -10.5964 D
Electric field for dipole correction = 0.000000 0.000000 0.002929 Ry/Bohr/e
siesta: 22 -117982.3319 -117939.9585 -117940.0303 0.6861 -5.5939
Dipole moment in unit cell = 0.0000 0.0000 -9.3869 D
Electric field for dipole correction = 0.000000 0.000000 0.002595 Ry/Bohr/e
siesta: 23 -117981.0386 -117940.6041 -117940.6892 0.6335 -5.6079
Dipole moment in unit cell = 0.0000 0.0000 -9.0500 D
Electric field for dipole correction = 0.000000 0.000000 0.002501 Ry/Bohr/e
siesta: 24 -117979.2297 -117941.4622 -117941.5511 0.5219 -5.4310
Dipole moment in unit cell = 0.0000 0.0000 -8.4900 D
Electric field for dipole correction = 0.000000 0.000000 0.002347 Ry/Bohr/e
siesta: 25 -117978.2058 -117942.1773 -117942.2606 0.4242 -5.3380
Dipole moment in unit cell = 0.0000 0.0000 -7.9647 D
Electric field for dipole correction = 0.000000 0.000000 0.002201 Ry/Bohr/e
siesta: 26 -117977.4718 -117943.0448 -117943.1301 0.4084 -5.2697
Dipole moment in unit cell = 0.0000 0.0000 -7.9454 D
Electric field for dipole correction = 0.000000 0.000000 0.002196 Ry/Bohr/e
siesta: 27 -117976.9984 -117944.0925 -117944.1811 0.3975 -5.2065
Dipole moment in unit cell = 0.0000 0.0000 -8.0868 D
Electric field for dipole correction = 0.000000 0.000000 0.002235 Ry/Bohr/e
siesta: 28 -117977.2212 -117944.1867 -117944.2679 0.4008 -5.2307
Dipole moment in unit cell = 0.0000 0.0000 -8.0342 D
Electric field for dipole correction = 0.000000 0.000000 0.002221 Ry/Bohr/e
siesta: 29 -117977.1225 -117944.3547 -117944.4343 0.3983 -5.2176
Dipole moment in unit cell = 0.0000 0.0000 -8.0093 D
Electric field for dipole correction = 0.000000 0.000000 0.002214 Ry/Bohr/e
siesta: 30 -117977.1291 -117944.5116 -117944.5912 0.3969 -5.2163
Dipole moment in unit cell = 0.0000 0.0000 -7.9111 D
Electric field for dipole correction = 0.000000 0.000000 0.002187 Ry/Bohr/e
siesta: 31 -117977.0711 -117944.6112 -117944.6904 0.3950 -5.2135
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: 32 -117976.6900 -117945.2912 -117945.3724 0.5284 -5.1978
Dipole moment in unit cell = 0.0000 0.0000 -7.4427 D
Electric field for dipole correction = 0.000000 0.000000 0.002057 Ry/Bohr/e
siesta: 33 -117976.5751 -117945.5418 -117945.6579 0.7642 -5.1759
Dipole moment in unit cell = 0.0000 0.0000 -7.5042 D
Electric field for dipole correction = 0.000000 0.000000 0.002074 Ry/Bohr/e
siesta: 34 -117976.6634 -117945.3423 -117945.4557 0.4608 -5.1935
Dipole moment in unit cell = 0.0000 0.0000 -7.4842 D
Electric field for dipole correction = 0.000000 0.000000 0.002069 Ry/Bohr/e
siesta: 35 -117976.7575 -117945.1461 -117945.2621 0.3829 -5.2124
Dipole moment in unit cell = 0.0000 0.0000 -7.3523 D
Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e
siesta: 36 -117976.6921 -117945.2746 -117945.3866 0.4531 -5.2172
Dipole moment in unit cell = 0.0000 0.0000 -7.5316 D
Electric field for dipole correction = 0.000000 0.000000 0.002082 Ry/Bohr/e
siesta: 37 -117976.7792 -117945.1182 -117945.2383 0.3828 -5.2140
Dipole moment in unit cell = 0.0000 0.0000 -7.4293 D
Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e
siesta: 38 -117976.7333 -117945.4134 -117945.5202 0.3644 -5.2279
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: 39 -117976.4796 -117946.9007 -117947.0025 0.6234 -5.1910
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: 40 -117976.4587 -117950.1436 -117950.2537 0.7151 -5.1372
Dipole moment in unit cell = 0.0000 0.0000 -6.7536 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 41 -117976.4075 -117952.1217 -117952.2187 0.6411 -5.1080
Dipole moment in unit cell = 0.0000 0.0000 -6.7514 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 42 -117976.3254 -117955.5144 -117955.6119 0.5371 -5.0200
Dipole moment in unit cell = 0.0000 0.0000 -6.4657 D
Electric field for dipole correction = 0.000000 0.000000 0.001787 Ry/Bohr/e
siesta: 43 -117976.2527 -117956.7552 -117956.8502 0.5029 -5.0419
Dipole moment in unit cell = 0.0000 0.0000 -6.5808 D
Electric field for dipole correction = 0.000000 0.000000 0.001819 Ry/Bohr/e
siesta: 44 -117976.1488 -117958.4015 -117958.4970 0.4485 -5.0147
Dipole moment in unit cell = 0.0000 0.0000 -6.9170 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 45 -117976.0886 -117959.5302 -117959.6255 0.3746 -5.0144
Dipole moment in unit cell = 0.0000 0.0000 -6.9813 D
Electric field for dipole correction = 0.000000 0.000000 0.001930 Ry/Bohr/e
siesta: 46 -117976.0031 -117962.8698 -117962.9661 0.2386 -5.0093
Dipole moment in unit cell = 0.0000 0.0000 -7.1070 D
Electric field for dipole correction = 0.000000 0.000000 0.001964 Ry/Bohr/e
siesta: 47 -117975.9733 -117964.2487 -117964.3468 0.1734 -4.9965
Dipole moment in unit cell = 0.0000 0.0000 -7.1999 D
Electric field for dipole correction = 0.000000 0.000000 0.001990 Ry/Bohr/e
siesta: 48 -117975.9445 -117964.9888 -117965.0878 0.1579 -5.0035
Dipole moment in unit cell = 0.0000 0.0000 -7.3943 D
Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e
siesta: 49 -117975.9559 -117967.6537 -117967.7514 0.1228 -5.0024
Dipole moment in unit cell = 0.0000 0.0000 -7.3561 D
Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e
siesta: 50 -117975.9498 -117967.2848 -117967.3837 0.1310 -5.0040
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: 51 -117975.9495 -117967.4655 -117967.5636 0.1196 -5.0117
Dipole moment in unit cell = 0.0000 0.0000 -7.0873 D
Electric field for dipole correction = 0.000000 0.000000 0.001959 Ry/Bohr/e
siesta: 52 -117975.9240 -117968.3115 -117968.4103 0.0960 -5.0506
Dipole moment in unit cell = 0.0000 0.0000 -6.6858 D
Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e
siesta: 53 -117975.9302 -117971.0462 -117971.1456 0.0683 -5.0966
Dipole moment in unit cell = 0.0000 0.0000 -6.6583 D
Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e
siesta: 54 -117975.9187 -117971.5041 -117971.6049 0.0781 -5.0883
Dipole moment in unit cell = 0.0000 0.0000 -6.6993 D
Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e
siesta: 55 -117975.9064 -117971.9714 -117972.0710 0.0856 -5.0730
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: 56 -117975.9018 -117973.7745 -117973.8734 0.0842 -5.0634
Dipole moment in unit cell = 0.0000 0.0000 -6.9066 D
Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e
siesta: 57 -117975.8859 -117974.9493 -117975.0487 0.0772 -5.0109
Dipole moment in unit cell = 0.0000 0.0000 -6.7691 D
Electric field for dipole correction = 0.000000 0.000000 0.001871 Ry/Bohr/e
siesta: 58 -117975.8846 -117974.9191 -117975.0171 0.0546 -5.0253
Dipole moment in unit cell = 0.0000 0.0000 -6.8726 D
Electric field for dipole correction = 0.000000 0.000000 0.001900 Ry/Bohr/e
siesta: 59 -117975.8808 -117974.5843 -117974.6822 0.0358 -5.0123
Dipole moment in unit cell = 0.0000 0.0000 -6.8944 D
Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e
siesta: 60 -117975.8804 -117974.8242 -117974.9218 0.0348 -5.0108
Dipole moment in unit cell = 0.0000 0.0000 -6.8984 D
Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e
siesta: 61 -117975.8794 -117974.8513 -117974.9487 0.0301 -5.0074
Dipole moment in unit cell = 0.0000 0.0000 -6.7053 D
Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e
siesta: 62 -117975.8776 -117975.4503 -117975.5475 0.0220 -4.9892
Dipole moment in unit cell = 0.0000 0.0000 -6.7178 D
Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e
siesta: 63 -117975.8781 -117975.3807 -117975.4751 0.0181 -4.9835
Dipole moment in unit cell = 0.0000 0.0000 -6.8916 D
Electric field for dipole correction = 0.000000 0.000000 0.001905 Ry/Bohr/e
siesta: 64 -117975.8761 -117975.6330 -117975.7273 0.0178 -4.9680
Dipole moment in unit cell = 0.0000 0.0000 -6.8543 D
Electric field for dipole correction = 0.000000 0.000000 0.001895 Ry/Bohr/e
siesta: 65 -117975.8755 -117976.2154 -117976.3106 0.0200 -4.9674
Dipole moment in unit cell = 0.0000 0.0000 -6.8850 D
Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e
siesta: 66 -117975.8754 -117976.2158 -117976.3108 0.0204 -4.9654
Dipole moment in unit cell = 0.0000 0.0000 -6.7632 D
Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e
siesta: 67 -117975.8760 -117976.4196 -117976.5149 0.0185 -4.9732
Dipole moment in unit cell = 0.0000 0.0000 -6.7255 D
Electric field for dipole correction = 0.000000 0.000000 0.001859 Ry/Bohr/e
siesta: 68 -117975.8764 -117976.2656 -117976.3602 0.0173 -4.9769
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: 69 -117975.8759 -117976.1040 -117976.1983 0.0147 -4.9840
Dipole moment in unit cell = 0.0000 0.0000 -6.7077 D
Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e
siesta: 70 -117975.8755 -117976.0184 -117976.1126 0.0131 -4.9911
Dipole moment in unit cell = 0.0000 0.0000 -6.6982 D
Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e
siesta: 71 -117975.8754 -117975.9785 -117976.0729 0.0124 -4.9943
Dipole moment in unit cell = 0.0000 0.0000 -6.7146 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: 72 -117975.8744 -117975.8170 -117975.9114 0.0111 -5.0000
Dipole moment in unit cell = 0.0000 0.0000 -6.7150 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: 73 -117975.8743 -117975.7487 -117975.8435 0.0110 -5.0013
Dipole moment in unit cell = 0.0000 0.0000 -6.6983 D
Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e
siesta: 74 -117975.8743 -117975.7367 -117975.8316 0.0112 -5.0012
Dipole moment in unit cell = 0.0000 0.0000 -6.6867 D
Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e
siesta: 75 -117975.8747 -117975.7495 -117975.8443 0.0092 -5.0002
Dipole moment in unit cell = 0.0000 0.0000 -6.6931 D
Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e
siesta: 76 -117975.8747 -117975.7624 -117975.8572 0.0085 -4.9989
Dipole moment in unit cell = 0.0000 0.0000 -6.7162 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: 77 -117975.8743 -117975.8262 -117975.9209 0.0056 -4.9950
Dipole moment in unit cell = 0.0000 0.0000 -6.6805 D
Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e
siesta: 78 -117975.8749 -117975.9319 -117976.0267 0.0049 -4.9971
Dipole moment in unit cell = 0.0000 0.0000 -6.6714 D
Electric field for dipole correction = 0.000000 0.000000 0.001844 Ry/Bohr/e
siesta: 79 -117975.8751 -117976.0123 -117976.1069 0.0050 -4.9969
Dipole moment in unit cell = 0.0000 0.0000 -6.6969 D
Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e
siesta: 80 -117975.8747 -117976.0726 -117976.1672 0.0051 -4.9934
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: 81 -117975.8747 -117976.0907 -117976.1854 0.0048 -4.9937
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: 82 -117975.8736 -117976.0882 -117976.1829 0.0041 -4.9956
Dipole moment in unit cell = 0.0000 0.0000 -6.7348 D
Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e
siesta: 83 -117975.8734 -117976.0033 -117976.0984 0.0045 -4.9983
Dipole moment in unit cell = 0.0000 0.0000 -6.7400 D
Electric field for dipole correction = 0.000000 0.000000 0.001863 Ry/Bohr/e
siesta: 84 -117975.8733 -117975.9970 -117976.0921 0.0036 -4.9979
Dipole moment in unit cell = 0.0000 0.0000 -6.7622 D
Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e
siesta: 85 -117975.8727 -117975.8759 -117975.9709 0.0019 -5.0018
Dipole moment in unit cell = 0.0000 0.0000 -6.7624 D
Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e
siesta: 86 -117975.8727 -117975.8731 -117975.9684 0.0018 -5.0021
Dipole moment in unit cell = 0.0000 0.0000 -6.7586 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 87 -117975.8727 -117975.8814 -117975.9766 0.0014 -5.0024
Dipole moment in unit cell = 0.0000 0.0000 -6.7594 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 88 -117975.8726 -117975.8771 -117975.9724 0.0015 -5.0026
Dipole moment in unit cell = 0.0000 0.0000 -6.7620 D
Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e
siesta: 89 -117975.8725 -117975.8532 -117975.9485 0.0017 -5.0029
Dipole moment in unit cell = 0.0000 0.0000 -6.7618 D
Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e
siesta: 90 -117975.8726 -117975.8439 -117975.9392 0.0018 -5.0031
Dipole moment in unit cell = 0.0000 0.0000 -6.7573 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 91 -117975.8726 -117975.8518 -117975.9471 0.0019 -5.0036
Dipole moment in unit cell = 0.0000 0.0000 -6.7561 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 92 -117975.8727 -117975.8938 -117975.9891 0.0028 -5.0034
Dipole moment in unit cell = 0.0000 0.0000 -6.7577 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 93 -117975.8727 -117975.8992 -117975.9945 0.0029 -5.0032
Dipole moment in unit cell = 0.0000 0.0000 -6.7539 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 94 -117975.8726 -117975.9046 -117975.9999 0.0025 -5.0032
Dipole moment in unit cell = 0.0000 0.0000 -6.7542 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 95 -117975.8726 -117975.9062 -117976.0014 0.0025 -5.0031
Dipole moment in unit cell = 0.0000 0.0000 -6.7522 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 96 -117975.8728 -117975.9105 -117976.0057 0.0021 -5.0026
Dipole moment in unit cell = 0.0000 0.0000 -6.7506 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 97 -117975.8728 -117975.9121 -117976.0074 0.0018 -5.0026
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: 98 -117975.8727 -117975.9116 -117976.0068 0.0017 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.7505 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 99 -117975.8728 -117975.9102 -117976.0054 0.0017 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.7510 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 100 -117975.8728 -117975.9052 -117976.0005 0.0012 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.7504 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 101 -117975.8728 -117975.9046 -117975.9998 0.0011 -5.0028
Dipole moment in unit cell = 0.0000 0.0000 -6.7506 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 102 -117975.8728 -117975.8974 -117975.9926 0.0009 -5.0029
Dipole moment in unit cell = 0.0000 0.0000 -6.7525 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 103 -117975.8727 -117975.8859 -117975.9811 0.0007 -5.0029
Dipole moment in unit cell = 0.0000 0.0000 -6.7535 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 104 -117975.8728 -117975.8844 -117975.9796 0.0006 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.7529 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 105 -117975.8727 -117975.8767 -117975.9719 0.0004 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.7531 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: E_KS(eV) = -117975.8766
siesta: E_KS - E_eggbox = -117975.8766
siesta: Atomic forces (eV/Ang):
1 -0.302547 0.278531 0.762653
2 -0.025967 -0.086716 0.337144
3 -0.007844 -0.000821 0.276464
4 0.146553 -0.030202 0.396956
5 0.014219 0.002477 0.263251
6 -0.136691 -0.025207 0.376015
7 0.004755 -0.030852 0.323056
8 0.002220 -0.000675 0.285765
9 0.310576 0.287354 0.782236
10 0.028234 -0.086464 0.343384
11 -0.003319 0.006618 0.283473
12 -0.014342 -0.695188 2.272366
13 0.172276 -0.062677 0.101457
14 0.061303 0.062146 0.085235
15 -0.176236 -0.063029 0.111978
16 -0.057192 0.067653 0.085469
17 0.005698 -0.376348 -0.119372
18 -0.000250 1.080578 -0.215999
19 -0.008139 -0.033908 0.074658
20 1.377898 -0.281065 -1.038375
21 0.007747 -0.029608 0.089057
22 -1.393149 -0.267030 -1.071455
23 -0.007204 0.012757 0.102122
24 -0.008829 0.057303 0.070847
25 -0.028291 0.013473 -0.061391
26 -0.002486 0.003391 -0.059249
27 0.027499 0.006599 -0.076622
28 -0.000476 -0.011361 -0.076126
29 -0.005180 0.017829 -0.070192
30 -0.005107 -0.127334 0.056189
31 0.002234 0.007091 -0.079041
32 -0.087946 0.068505 0.070468
33 -0.006253 0.009015 -0.090321
34 0.083183 0.071917 0.057392
35 0.006393 -0.009390 -0.083527
36 0.008504 0.014975 -0.092716
37 0.006299 -0.036333 0.021816
38 0.004595 -0.003597 0.018071
39 -0.007771 -0.028809 0.008926
40 0.001390 0.008133 0.030063
41 0.000349 -0.037941 -0.001955
42 -0.008633 0.000413 0.020046
43 -0.002251 -0.026749 0.014886
44 0.009581 -0.059392 0.024185
45 -0.006951 -0.019619 0.020952
46 -0.009947 -0.045616 -0.133872
47 0.003739 -0.012725 0.001818
48 -0.007421 -0.040707 0.025415
49 -0.001215 0.006953 -0.038621
50 -0.001948 -0.003275 -0.027629
51 -0.004686 0.003502 -0.044717
52 -0.004371 0.006443 -0.033294
53 0.006300 0.000526 -0.043567
54 0.007802 -0.000295 -0.033344
55 0.002379 0.003723 -0.029301
56 0.004562 0.015698 -0.024574
57 -0.008451 -0.001662 -0.067123
58 -0.007901 0.004088 -0.071132
59 -0.000511 0.003570 -0.039749
60 -0.000143 0.012977 -0.068779
61 -0.006177 -0.003520 0.066723
62 -0.004429 -0.016275 0.068898
63 0.003893 -0.011719 0.060528
64 -0.007776 -0.015252 0.072445
65 0.010939 -0.012028 0.068403
66 0.019452 -0.014224 0.081656
67 -0.001510 0.002741 -0.024629
68 -0.000660 -0.008743 -0.023816
69 0.008801 -0.005022 -0.017488
70 0.006016 -0.000557 -0.030785
71 -0.003558 0.004103 -0.027309
72 -0.002517 0.008243 -0.037790
73 0.000666 0.008414 -0.043810
74 -0.001075 0.010987 -0.044451
75 0.002698 0.010463 -0.042189
76 0.005394 0.011194 -0.041257
77 0.001065 0.009513 -0.047536
78 0.000558 0.008943 -0.050935
79 0.000461 -0.002232 -0.009434
80 0.000458 -0.001820 -0.007947
81 -0.000818 -0.003145 -0.012160
82 -0.001551 -0.001835 -0.006253
83 0.003072 -0.003901 -0.005702
84 0.002633 -0.004400 0.000955
85 0.001767 0.035152 0.094048
86 0.001250 0.033711 0.094183
87 -0.002384 0.040661 0.100217
88 -0.003851 0.033983 0.101457
89 -0.001501 0.033336 0.099796
90 -0.000373 0.033103 0.099519
91 0.000709 -0.014236 -0.090028
92 0.000361 -0.018524 -0.100401
93 0.000809 -0.015575 -0.096892
94 0.001166 -0.021161 -0.102083
95 -0.002444 -0.016816 -0.098143
96 -0.002060 -0.013730 -0.097336
97 0.000295 0.021796 0.154012
98 0.001056 0.021577 0.155801
99 -0.000573 0.022457 0.155608
100 0.000235 0.022331 0.155065
101 0.000783 0.021329 0.155436
102 0.000331 0.021736 0.155515
103 0.002042 -0.017367 0.015066
104 0.002100 -0.018030 0.015416
105 -0.001000 -0.017040 0.013370
106 -0.000623 -0.017792 0.012998
107 -0.000647 -0.015967 0.014367
108 -0.000312 -0.017075 0.016460
109 -0.000428 -0.170030 -0.169073
110 0.000528 -0.169453 -0.169933
111 0.000355 -0.169097 -0.169305
112 -0.000551 -0.168888 -0.169472
113 -0.000993 -0.168455 -0.170493
114 -0.000896 -0.169440 -0.169822
115 -0.000351 0.069816 -0.202789
116 -0.001094 0.070256 -0.202351
117 -0.000382 0.069451 -0.201633
118 -0.000739 0.068453 -0.203307
119 0.000436 0.066846 -0.203194
120 -0.000034 0.070230 -0.201982
121 -0.000025 0.066757 -0.341865
122 -0.000340 0.066481 -0.339332
123 0.000015 0.067617 -0.336320
124 0.000262 0.067512 -0.336146
125 -0.000107 0.066148 -0.349765
126 0.000300 0.065116 -0.350666
127 -0.000009 -0.030119 -0.205259
128 -0.000027 -0.030592 -0.207671
129 0.000038 -0.030960 -0.210201
130 -0.000041 -0.030995 -0.209890
131 -0.000016 -0.028999 -0.196955
132 -0.000000 -0.028980 -0.196062
133 0.018939 0.222720 -0.575538
----------------------------------------
Tot 0.004649 -0.451175 -1.117688
----------------------------------------
Max 2.272366
Res 0.214829 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.272366 constrained
Stress-tensor-Voigt (kbar): -25.73 -24.49 -15.30 0.01 -0.21 -0.02
(Free)E + p*V (eV/cell) -117903.7035
Target enthalpy (eV/cell) -117975.9718
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.764 1.850 -0.033 1.649 1.892 1.667 -0.078 -0.132 -0.081
0.007 0.006 0.004 0.006 0.007
2 6.761 1.843 -0.028 1.650 1.918 1.644 -0.079 -0.141 -0.077
0.007 0.006 0.004 0.006 0.007
3 6.748 1.845 -0.026 1.639 1.913 1.638 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
4 6.762 1.843 -0.027 1.638 1.912 1.664 -0.078 -0.141 -0.078
0.007 0.006 0.004 0.006 0.007
5 6.747 1.845 -0.026 1.639 1.913 1.637 -0.076 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
6 6.761 1.843 -0.027 1.637 1.912 1.664 -0.078 -0.141 -0.078
0.007 0.006 0.004 0.006 0.007
7 6.753 1.843 -0.026 1.628 1.917 1.655 -0.077 -0.139 -0.077
0.007 0.006 0.004 0.006 0.007
8 6.751 1.845 -0.027 1.631 1.916 1.647 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.763 1.850 -0.033 1.649 1.890 1.668 -0.078 -0.132 -0.081
0.007 0.006 0.004 0.006 0.007
10 6.761 1.843 -0.027 1.651 1.917 1.644 -0.079 -0.141 -0.077
0.007 0.006 0.004 0.006 0.007
11 6.748 1.845 -0.027 1.652 1.905 1.633 -0.077 -0.137 -0.076
0.007 0.006 0.004 0.006 0.007
12 6.797 1.859 -0.048 1.735 1.794 1.715 -0.103 -0.099 -0.095
0.010 0.008 0.006 0.006 0.008
25 6.816 1.859 -0.044 1.760 1.766 1.755 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
26 6.813 1.860 -0.043 1.760 1.762 1.755 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.816 1.859 -0.044 1.761 1.766 1.755 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.813 1.860 -0.043 1.760 1.762 1.756 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.816 1.859 -0.043 1.760 1.770 1.752 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.822 1.858 -0.043 1.761 1.776 1.754 -0.104 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.760 1.761 1.753 -0.103 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.818 1.857 -0.043 1.756 1.778 1.752 -0.103 -0.112 -0.102
0.007 0.008 0.005 0.008 0.007
33 6.811 1.859 -0.043 1.760 1.761 1.753 -0.103 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
34 6.818 1.857 -0.043 1.756 1.778 1.752 -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 1.755 1.763 1.756 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
49 6.821 1.855 -0.042 1.767 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 1.768 1.757 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 1.755 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.822 1.854 -0.042 1.768 1.757 1.764 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.822 1.855 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.823 1.856 -0.042 1.766 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.765 1.761 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.822 1.855 -0.042 1.766 1.759 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 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.042 1.766 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.824 1.855 -0.042 1.765 1.764 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.829 1.855 -0.043 1.771 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 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.108 0.292 0.262 1.952 1.975 1.959 1.976 1.948 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.228
14 11.113 0.295 0.263 1.951 1.975 1.957 1.975 1.947 0.011
0.009 0.011 0.009 0.011 0.230 0.236 0.232
15 11.107 0.292 0.262 1.952 1.975 1.959 1.976 1.948 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.228
16 11.113 0.295 0.263 1.951 1.975 1.956 1.975 1.947 0.011
0.009 0.011 0.009 0.011 0.230 0.236 0.232
17 11.124 0.287 0.271 1.952 1.973 1.960 1.978 1.953 0.010
0.009 0.010 0.008 0.011 0.236 0.239 0.227
18 11.112 0.286 0.264 1.955 1.978 1.963 1.977 1.959 0.009
0.007 0.009 0.008 0.010 0.216 0.234 0.236
19 11.108 0.293 0.263 1.948 1.975 1.957 1.974 1.949 0.011
0.010 0.011 0.010 0.012 0.231 0.235 0.230
20 11.135 0.236 0.321 1.960 1.977 1.955 1.974 1.958 0.010
0.008 0.008 0.007 0.010 0.234 0.249 0.227
21 11.108 0.293 0.263 1.948 1.975 1.957 1.974 1.949 0.011
0.010 0.011 0.010 0.012 0.231 0.235 0.230
22 11.135 0.233 0.324 1.960 1.977 1.954 1.974 1.958 0.010
0.008 0.008 0.007 0.010 0.234 0.249 0.228
23 11.106 0.291 0.265 1.949 1.974 1.958 1.974 1.946 0.012
0.010 0.012 0.010 0.012 0.229 0.235 0.230
24 11.112 0.295 0.262 1.956 1.975 1.958 1.975 1.944 0.011
0.009 0.011 0.009 0.011 0.228 0.236 0.232
37 11.153 0.314 0.250 1.971 1.979 1.970 1.978 1.970 0.007
0.005 0.007 0.006 0.007 0.231 0.224 0.233
38 11.152 0.313 0.251 1.971 1.979 1.969 1.978 1.970 0.007
0.006 0.007 0.006 0.007 0.232 0.224 0.232
39 11.151 0.312 0.251 1.971 1.979 1.970 1.978 1.970 0.007
0.005 0.007 0.006 0.007 0.232 0.223 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 11.151 0.312 0.251 1.971 1.979 1.970 1.978 1.970 0.007
0.005 0.007 0.006 0.007 0.232 0.223 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 0.315 0.249 1.972 1.978 1.969 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.234
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 0.231 0.223 0.234
45 11.154 0.315 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 11.150 0.307 0.253 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.233 0.221 0.235
47 11.154 0.316 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.233
48 11.154 0.314 0.250 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.231 0.223 0.234
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.165 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.233
65 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.228 0.233
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
70 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 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
0.006 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 0.214 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
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 2.593 1.779 0.006 0.147 0.275 0.136 0.018 0.039 0.012
0.028 0.045 0.037 0.048 0.023
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 223 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.48358301 0.42143700 0.37174384 1 1 O
0.48431807 0.92063526 0.37152960 1 2 O
0.98436828 0.17046476 0.37201975 1 3 O
0.98474457 0.67039788 0.37209406 1 4 O
0.65103225 0.17047945 0.37213088 1 5 O
0.65066373 0.67041270 0.37220817 1 6 O
0.81763671 0.42075353 0.37155499 1 7 O
0.81763580 0.92079809 0.37154374 1 8 O
0.15182323 0.42141642 0.37180376 1 9 O
0.15109187 0.92059791 0.37158617 1 10 O
0.31774695 0.17048640 0.37212527 1 11 O
0.31772437 0.66894385 0.37311691 1 12 O
0.65144634 0.33696851 0.36373980 2 13 Zn
0.65116587 0.83722920 0.36372114 2 14 Zn
0.98389415 0.33705166 0.36375453 2 15 Zn
0.98419586 0.83732634 0.36374642 2 16 Zn
0.31770261 0.33628617 0.36362415 2 17 Zn
0.31769051 0.83948686 0.36357962 2 18 Zn
0.48439349 0.08777050 0.36360807 2 19 Zn
0.48791067 0.58723880 0.36303838 2 20 Zn
0.15112741 0.08771233 0.36362041 2 21 Zn
0.14755413 0.58719787 0.36302648 2 22 Zn
0.81763118 0.08780183 0.36363116 2 23 Zn
0.81762874 0.58791521 0.36360605 2 24 Zn
0.65099308 0.32901782 0.32111144 1 25 O
0.65105563 0.82894620 0.32110604 1 26 O
0.98445896 0.32925930 0.32116963 1 27 O
0.98440094 0.82917271 0.32116626 1 28 O
0.31772487 0.32905255 0.32111320 1 29 O
0.31773525 0.82875377 0.32118767 1 30 O
0.48440385 0.08117287 0.32074437 1 31 O
0.48421295 0.58131269 0.32081780 1 32 O
0.15123364 0.08106779 0.32079869 1 33 O
0.15138842 0.58121747 0.32087268 1 34 O
0.81751547 0.08101212 0.32079965 1 35 O
0.81754526 0.58111821 0.32077336 1 36 O
0.81769369 0.41279306 0.30914015 2 37 Zn
0.81769768 0.91283744 0.30914070 2 38 Zn
0.15106325 0.41279434 0.30912102 2 39 Zn
0.15107997 0.91286879 0.30913578 2 40 Zn
0.48440460 0.41279433 0.30914484 2 41 Zn
0.48438702 0.91287669 0.30915646 2 42 Zn
0.65103250 0.16296619 0.30767777 2 43 Zn
0.65105876 0.66289684 0.30766747 2 44 Zn
0.31773906 0.16299932 0.30768291 2 45 Zn
0.31772779 0.66293109 0.30762180 2 46 Zn
0.98437832 0.16298290 0.30789300 2 47 Zn
0.98436097 0.66291615 0.30783369 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
0.31603455 0.57961937 0.40945996 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 -7.7244 D
Electric field for dipole correction = 0.000000 0.000000 0.002135 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117976.6393 -117976.0589 -117976.1541 0.8642 -5.0189
Dipole moment in unit cell = 0.0000 0.0000 23.7606 D
Electric field for dipole correction = 0.000000 0.000000 -0.006567 Ry/Bohr/e
siesta: 2 -118099.3946 -117966.9653 -117967.0116 2.1702 -1.5480
Dipole moment in unit cell = 0.0000 0.0000 -6.6740 D
Electric field for dipole correction = 0.000000 0.000000 0.001845 Ry/Bohr/e
siesta: 3 -117976.2441 -117976.0114 -117976.1301 0.0522 -5.0186
Dipole moment in unit cell = 0.0000 0.0000 -6.8026 D
Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e
siesta: 4 -117976.2263 -117976.0182 -117976.1153 0.0404 -5.0198
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: 5 -117976.2153 -117976.0238 -117976.1230 0.0434 -5.0158
Dipole moment in unit cell = 0.0000 0.0000 -6.8330 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 6 -117976.2140 -117976.0218 -117976.1223 0.0391 -5.0060
Dipole moment in unit cell = 0.0000 0.0000 -6.8584 D
Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e
siesta: 7 -117976.2114 -117976.0247 -117976.1241 0.0359 -5.0038
Dipole moment in unit cell = 0.0000 0.0000 -6.8429 D
Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: 8 -117976.2072 -117976.0359 -117976.1355 0.0332 -4.9949
Dipole moment in unit cell = 0.0000 0.0000 -6.7820 D
Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e
siesta: 9 -117976.2099 -117976.0407 -117976.1393 0.0390 -4.9888
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: 10 -117976.2099 -117976.0591 -117976.1566 0.0462 -4.9977
Dipole moment in unit cell = 0.0000 0.0000 -6.7575 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 11 -117976.2066 -117976.0673 -117976.1642 0.0293 -5.0042
Dipole moment in unit cell = 0.0000 0.0000 -6.7561 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 12 -117976.2050 -117976.0894 -117976.1869 0.0352 -5.0126
Dipole moment in unit cell = 0.0000 0.0000 -6.7634 D
Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e
siesta: 13 -117976.2043 -117976.0968 -117976.1947 0.0298 -5.0160
Dipole moment in unit cell = 0.0000 0.0000 -6.8089 D
Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e
siesta: 14 -117976.2021 -117976.1110 -117976.2091 0.0172 -5.0172
Dipole moment in unit cell = 0.0000 0.0000 -6.8179 D
Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e
siesta: 15 -117976.2018 -117976.1171 -117976.2160 0.0151 -5.0173
Dipole moment in unit cell = 0.0000 0.0000 -6.8704 D
Electric field for dipole correction = 0.000000 0.000000 0.001899 Ry/Bohr/e
siesta: 16 -117976.2001 -117976.1381 -117976.2372 0.0068 -5.0118
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: 17 -117976.1998 -117976.1443 -117976.2438 0.0058 -5.0113
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: 18 -117976.1999 -117976.1648 -117976.2644 0.0069 -5.0118
Dipole moment in unit cell = 0.0000 0.0000 -6.8535 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: 19 -117976.1999 -117976.1634 -117976.2630 0.0080 -5.0112
Dipole moment in unit cell = 0.0000 0.0000 -6.8270 D
Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e
siesta: 20 -117976.2004 -117976.1668 -117976.2663 0.0114 -5.0128
Dipole moment in unit cell = 0.0000 0.0000 -6.8264 D
Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e
siesta: 21 -117976.2004 -117976.1677 -117976.2671 0.0107 -5.0131
Dipole moment in unit cell = 0.0000 0.0000 -6.8434 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 22 -117976.1999 -117976.1740 -117976.2734 0.0019 -5.0144
Dipole moment in unit cell = 0.0000 0.0000 -6.8387 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 23 -117976.2000 -117976.1748 -117976.2744 0.0027 -5.0144
Dipole moment in unit cell = 0.0000 0.0000 -6.8414 D
Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: 24 -117976.1998 -117976.1783 -117976.2779 0.0016 -5.0149
Dipole moment in unit cell = 0.0000 0.0000 -6.8334 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 25 -117976.2001 -117976.1844 -117976.2841 0.0015 -5.0155
Dipole moment in unit cell = 0.0000 0.0000 -6.8326 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 26 -117976.2001 -117976.1881 -117976.2876 0.0022 -5.0154
Dipole moment in unit cell = 0.0000 0.0000 -6.8355 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 27 -117976.2000 -117976.1891 -117976.2885 0.0011 -5.0155
Dipole moment in unit cell = 0.0000 0.0000 -6.8368 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 28 -117976.2001 -117976.1897 -117976.2892 0.0011 -5.0153
Dipole moment in unit cell = 0.0000 0.0000 -6.8370 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 29 -117976.2000 -117976.1901 -117976.2896 0.0010 -5.0153
Dipole moment in unit cell = 0.0000 0.0000 -6.8356 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 30 -117976.2001 -117976.1946 -117976.2941 0.0007 -5.0156
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: 31 -117976.2000 -117976.1957 -117976.2953 0.0005 -5.0157
Dipole moment in unit cell = 0.0000 0.0000 -6.8378 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: E_KS(eV) = -117976.1980
siesta: Atomic forces (eV/Ang):
1 -0.186209 0.063406 0.727020
2 0.104195 0.003557 0.334674
3 0.006744 -0.015155 0.242172
4 -0.138530 0.121940 0.408694
5 -0.006760 -0.011769 0.233935
6 0.134832 0.122972 0.392484
7 0.002001 0.033902 0.306399
8 0.001753 0.019101 0.265923
9 0.193307 0.072514 0.738405
10 -0.101501 0.005445 0.338279
11 -0.000619 -0.090211 0.266000
12 -0.010431 -0.565124 2.013129
13 -0.034233 0.028438 0.110460
14 0.027086 0.023793 0.074712
15 0.039984 0.021108 0.117394
16 -0.023482 0.021974 0.076065
17 0.001276 -0.130504 -0.082602
18 -0.000350 0.067268 -0.067085
19 0.012578 -0.023831 0.069327
20 0.548283 -0.021152 -0.732947
21 -0.012920 -0.023785 0.077747
22 -0.549188 -0.023110 -0.749972
23 -0.001593 -0.001734 0.076705
24 0.001170 0.040333 0.079904
25 -0.034975 0.022593 0.001243
26 -0.009865 -0.015252 -0.022249
27 0.036302 0.018404 -0.006000
28 0.008585 -0.022824 -0.031221
29 -0.004540 0.024904 -0.034387
30 -0.004375 -0.127215 0.085568
31 -0.005972 -0.001918 -0.040441
32 -0.069007 0.033848 -0.036698
33 0.000106 0.000317 -0.046025
34 0.062779 0.035614 -0.052681
35 0.005652 -0.004206 -0.041010
36 0.006938 -0.002669 -0.042274
37 0.000752 -0.009119 0.003596
38 0.001958 -0.003699 0.001378
39 -0.000896 -0.025415 -0.038705
40 -0.006481 -0.002433 0.000623
41 -0.002870 -0.021751 -0.044476
42 0.002507 0.001921 -0.003092
43 0.000505 -0.016802 -0.001574
44 0.025884 0.001842 -0.026782
45 -0.003210 -0.019442 -0.001837
46 -0.001719 -0.006026 -0.128786
47 0.000297 -0.014585 -0.008841
48 -0.026564 -0.000030 -0.025748
49 -0.001434 0.006019 -0.036054
50 -0.002145 -0.004437 -0.028715
51 -0.001265 0.012593 -0.032314
52 0.001462 0.000958 -0.025885
53 0.003062 0.009613 -0.032267
54 0.002035 -0.005779 -0.026769
55 0.001873 0.005051 -0.029173
56 -0.003658 0.011404 -0.014707
57 -0.008098 -0.000234 -0.069725
58 0.000287 -0.000341 -0.062028
59 -0.000344 0.006036 -0.039203
60 0.000016 0.009522 -0.068173
61 -0.006315 -0.003295 0.068722
62 -0.004149 -0.019258 0.070293
63 0.003826 -0.008937 0.062753
64 0.000485 -0.017996 0.059395
65 0.011130 -0.009775 0.070731
66 0.010858 -0.017277 0.068677
67 -0.001876 -0.001888 -0.027520
68 -0.001053 0.001478 -0.031036
69 0.004718 -0.007034 -0.018151
70 0.004505 0.000728 -0.028556
71 0.000882 0.001652 -0.027858
72 -0.000618 0.009538 -0.035652
73 0.000687 0.008122 -0.045299
74 -0.001125 0.011766 -0.044885
75 0.002689 0.009817 -0.043307
76 0.004098 0.012102 -0.039660
77 0.001046 0.008937 -0.048723
78 0.001885 0.009857 -0.049491
79 0.000501 -0.001486 -0.009673
80 0.000530 -0.003297 -0.006443
81 -0.000195 -0.002860 -0.013168
82 -0.001169 -0.002129 -0.006549
83 0.002378 -0.003553 -0.006657
84 0.002142 -0.004697 0.000775
85 0.001749 0.035343 0.095028
86 0.000774 0.033592 0.094391
87 -0.002407 0.040728 0.101267
88 -0.003905 0.033615 0.099441
89 -0.001444 0.033521 0.100815
90 0.000159 0.032963 0.099659
91 0.000587 -0.014962 -0.089871
92 -0.000164 -0.017949 -0.100041
93 0.000836 -0.015875 -0.095920
94 0.001215 -0.020727 -0.101447
95 -0.002346 -0.017592 -0.098059
96 -0.001576 -0.013163 -0.097051
97 0.000299 0.021626 0.153549
98 0.001079 0.021686 0.155580
99 -0.000568 0.022246 0.155014
100 0.000276 0.022393 0.154836
101 0.000764 0.021128 0.154850
102 0.000241 0.021806 0.155303
103 0.002049 -0.017225 0.014480
104 0.002095 -0.018078 0.015120
105 -0.001019 -0.016882 0.012855
106 -0.000685 -0.017832 0.012796
107 -0.000612 -0.015813 0.013845
108 -0.000226 -0.017107 0.016272
109 -0.000395 -0.169932 -0.168915
110 0.000501 -0.169718 -0.169937
111 0.000313 -0.169000 -0.169145
112 -0.000532 -0.169155 -0.169466
113 -0.000990 -0.168364 -0.170338
114 -0.000888 -0.169710 -0.169736
115 -0.000360 0.070043 -0.202622
116 -0.001111 0.070262 -0.202316
117 -0.000376 0.069682 -0.201473
118 -0.000717 0.068467 -0.203288
119 0.000429 0.067093 -0.203070
120 -0.000042 0.070194 -0.202016
121 -0.000023 0.066699 -0.342131
122 -0.000346 0.066511 -0.339572
123 0.000010 0.067562 -0.336587
124 0.000258 0.067557 -0.336374
125 -0.000091 0.066064 -0.350028
126 0.000297 0.065178 -0.350910
127 -0.000008 -0.030108 -0.205103
128 -0.000023 -0.030575 -0.207503
129 0.000038 -0.030950 -0.210049
130 -0.000042 -0.030984 -0.209715
131 -0.000017 -0.028989 -0.196800
132 -0.000003 -0.028964 -0.195894
133 0.023701 0.229748 -0.798412
----------------------------------------
Tot 0.033591 -0.407598 -1.058580
----------------------------------------
Max 2.013129
Res 0.166391 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.013129 constrained
Stress-tensor-Voigt (kbar): -25.47 -24.05 -15.20 0.01 -0.21 -0.02
(Free)E + p*V (eV/cell) -117904.9174
Target enthalpy (eV/cell) -117976.2976
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.757 1.852 -0.032 1.651 1.874 1.672 -0.077 -0.130 -0.082
0.007 0.006 0.004 0.006 0.007
2 6.763 1.843 -0.028 1.652 1.918 1.645 -0.080 -0.141 -0.076
0.007 0.006 0.004 0.006 0.007
3 6.748 1.845 -0.026 1.638 1.914 1.637 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
4 6.765 1.843 -0.028 1.639 1.911 1.666 -0.078 -0.141 -0.078
0.007 0.006 0.004 0.006 0.007
5 6.747 1.845 -0.026 1.638 1.914 1.637 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
6 6.764 1.843 -0.028 1.639 1.911 1.667 -0.078 -0.141 -0.078
0.007 0.006 0.004 0.006 0.007
7 6.754 1.843 -0.026 1.626 1.919 1.656 -0.077 -0.140 -0.077
0.007 0.006 0.004 0.006 0.007
8 6.751 1.845 -0.027 1.631 1.916 1.648 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.757 1.853 -0.033 1.651 1.872 1.673 -0.077 -0.129 -0.082
0.007 0.006 0.004 0.006 0.007
10 6.763 1.843 -0.028 1.653 1.917 1.645 -0.080 -0.141 -0.076
0.007 0.006 0.004 0.006 0.007
11 6.750 1.845 -0.027 1.652 1.908 1.633 -0.077 -0.137 -0.076
0.007 0.006 0.004 0.006 0.007
12 6.779 1.856 -0.043 1.738 1.769 1.717 -0.103 -0.093 -0.096
0.009 0.007 0.006 0.005 0.007
25 6.816 1.859 -0.043 1.760 1.767 1.755 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
26 6.813 1.859 -0.043 1.759 1.764 1.755 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.816 1.859 -0.044 1.760 1.767 1.755 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.813 1.859 -0.043 1.759 1.764 1.755 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.817 1.859 -0.043 1.761 1.770 1.753 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.822 1.858 -0.044 1.762 1.774 1.756 -0.104 -0.112 -0.103
0.007 0.008 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.759 1.763 1.752 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.823 1.857 -0.044 1.760 1.776 1.756 -0.105 -0.112 -0.103
0.007 0.008 0.005 0.008 0.007
33 6.812 1.859 -0.043 1.760 1.763 1.752 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.823 1.857 -0.044 1.761 1.776 1.757 -0.105 -0.112 -0.103
0.007 0.008 0.005 0.008 0.007
35 6.811 1.859 -0.043 1.757 1.763 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 1.755 -0.103 -0.112 -0.101
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 -0.041 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 1.768 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.822 1.854 -0.042 1.768 1.758 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 1.766 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.765 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.759 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.823 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 1.766 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 -0.043 1.765 1.764 1.766 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.829 1.855 -0.043 1.770 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 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 1.747 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 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.113 0.297 0.260 1.953 1.975 1.960 1.976 1.948 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.229
14 11.114 0.296 0.262 1.952 1.975 1.957 1.975 1.947 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.232
15 11.113 0.297 0.260 1.953 1.975 1.960 1.976 1.948 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.229
16 11.114 0.296 0.262 1.952 1.975 1.957 1.975 1.947 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.232
17 11.124 0.287 0.271 1.953 1.972 1.960 1.978 1.953 0.010
0.009 0.010 0.008 0.011 0.236 0.238 0.227
18 11.119 0.293 0.261 1.956 1.979 1.964 1.976 1.960 0.009
0.007 0.009 0.008 0.010 0.216 0.234 0.237
19 11.111 0.295 0.263 1.948 1.975 1.958 1.974 1.950 0.011
0.009 0.011 0.010 0.012 0.231 0.235 0.230
20 11.134 0.236 0.319 1.962 1.976 1.957 1.974 1.959 0.010
0.008 0.008 0.007 0.010 0.234 0.247 0.228
21 11.111 0.295 0.263 1.948 1.975 1.958 1.974 1.950 0.011
0.009 0.011 0.010 0.012 0.231 0.235 0.230
22 11.134 0.233 0.322 1.962 1.976 1.956 1.974 1.959 0.010
0.008 0.008 0.007 0.010 0.234 0.247 0.228
23 11.107 0.293 0.265 1.949 1.974 1.958 1.974 1.946 0.012
0.010 0.012 0.010 0.012 0.229 0.235 0.231
24 11.117 0.298 0.260 1.957 1.975 1.959 1.975 1.945 0.011
0.009 0.011 0.009 0.011 0.229 0.235 0.232
37 11.154 0.315 0.250 1.971 1.979 1.970 1.978 1.970 0.007
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 1.969 1.978 1.970 0.007
0.006 0.007 0.006 0.007 0.232 0.225 0.232
39 11.152 0.312 0.251 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.231 0.224 0.233
40 11.154 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 0.232
41 11.152 0.312 0.251 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.231 0.224 0.233
42 11.154 0.315 0.249 1.971 1.979 1.971 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.232 0.225 0.232
43 11.154 0.315 0.249 1.972 1.978 1.970 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 1.973 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.231 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 0.232 0.223 0.234
46 11.148 0.304 0.254 1.972 1.978 1.970 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.232 0.222 0.234
47 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.008 0.006 0.007 0.232 0.223 0.233
48 11.154 0.313 0.250 1.973 1.978 1.971 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.231 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 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.165 0.320 0.244 1.975 1.979 1.972 1.980 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.228 0.233
65 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
66 11.165 0.321 0.244 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
70 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.320 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 0.214 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
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 2.560 1.718 0.006 0.153 0.284 0.136 0.021 0.040 0.013
0.030 0.045 0.040 0.049 0.024
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 228 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.48235923 0.42241271 0.37236669 1 1 O
0.48421304 0.92033149 0.37180495 1 2 O
0.98433655 0.17046189 0.37224553 1 3 O
0.98533736 0.67029208 0.37241825 1 4 O
0.65108976 0.17048813 0.37234588 1 5 O
0.65011083 0.67032440 0.37251526 1 6 O
0.81765595 0.42064546 0.37181883 1 7 O
0.81764478 0.92079573 0.37177713 1 8 O
0.15307949 0.42242303 0.37244261 1 9 O
0.15120607 0.92029502 0.37186661 1 10 O
0.31773352 0.17050958 0.37235679 1 11 O
0.31766636 0.66650858 0.37497274 1 12 O
0.65214318 0.33674895 0.36382266 2 13 Zn
0.65141383 0.83744690 0.36379075 2 14 Zn
0.98318129 0.33683087 0.36384598 2 15 Zn
0.98396453 0.83756333 0.36381622 2 16 Zn
0.31772565 0.33496781 0.36352666 2 17 Zn
0.31768950 0.84327217 0.36340321 2 18 Zn
0.48436057 0.08765172 0.36366904 2 19 Zn
0.49348417 0.58625421 0.36219034 2 20 Zn
0.15115874 0.08760861 0.36369314 2 21 Zn
0.14191894 0.58626245 0.36215143 2 22 Zn
0.81760204 0.08784652 0.36371456 2 23 Zn
0.81759303 0.58811595 0.36366391 2 24 Zn
0.65087864 0.32906501 0.32106131 1 25 O
0.65104557 0.82895808 0.32105765 1 26 O
0.98457019 0.32928241 0.32110705 1 27 O
0.98439901 0.82913291 0.32110409 1 28 O
0.31770392 0.32911500 0.32105588 1 29 O
0.31771459 0.82830772 0.32123356 1 30 O
0.48441288 0.08119771 0.32067982 1 31 O
0.48385721 0.58155267 0.32087535 1 32 O
0.15120835 0.08109937 0.32072492 1 33 O
0.15172489 0.58146939 0.32091956 1 34 O
0.81754133 0.08097923 0.32073144 1 35 O
0.81757966 0.58117066 0.32069764 1 36 O
0.81771917 0.41266579 0.30915796 2 37 Zn
0.81771626 0.91282484 0.30915546 2 38 Zn
0.15103182 0.41269342 0.30912831 2 39 Zn
0.15108560 0.91289727 0.30916033 2 40 Zn
0.48440602 0.41266142 0.30914325 2 41 Zn
0.48435210 0.91287814 0.30917283 2 42 Zn
0.65102339 0.16287248 0.30768993 2 43 Zn
0.65109751 0.66268879 0.30768723 2 44 Zn
0.31771094 0.16293059 0.30770003 2 45 Zn
0.31768756 0.66277129 0.30751246 2 46 Zn
0.98439344 0.16293832 0.30789448 2 47 Zn
0.98433095 0.66277355 0.30785445 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
0.31611115 0.58039957 0.40898992 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 -8.1073 D
Electric field for dipole correction = 0.000000 0.000000 0.002241 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.5324 -117976.3388 -117976.4383 1.0632 -5.1024
Dipole moment in unit cell = 0.0000 0.0000 27.6922 D
Electric field for dipole correction = 0.000000 0.000000 -0.007654 Ry/Bohr/e
siesta: 2 -118131.7491 -117964.8699 -117964.9136 3.7905 -1.0496
Dipole moment in unit cell = 0.0000 0.0000 -7.1442 D
Electric field for dipole correction = 0.000000 0.000000 0.001975 Ry/Bohr/e
siesta: 3 -117976.8178 -117976.3201 -117976.4710 0.8063 -5.0594
Dipole moment in unit cell = 0.0000 0.0000 -5.9964 D
Electric field for dipole correction = 0.000000 0.000000 0.001657 Ry/Bohr/e
siesta: 4 -117976.7692 -117976.2545 -117976.3170 0.1388 -5.0038
Dipole moment in unit cell = 0.0000 0.0000 -6.7446 D
Electric field for dipole correction = 0.000000 0.000000 0.001864 Ry/Bohr/e
siesta: 5 -117976.5724 -117976.2931 -117976.3873 0.1052 -5.0295
Dipole moment in unit cell = 0.0000 0.0000 -7.0942 D
Electric field for dipole correction = 0.000000 0.000000 0.001961 Ry/Bohr/e
siesta: 6 -117976.6269 -117976.3074 -117976.4129 0.4870 -5.0158
Dipole moment in unit cell = 0.0000 0.0000 -7.1797 D
Electric field for dipole correction = 0.000000 0.000000 0.001984 Ry/Bohr/e
siesta: 7 -117976.5710 -117976.2992 -117976.3838 0.2527 -4.9847
Dipole moment in unit cell = 0.0000 0.0000 -7.0725 D
Electric field for dipole correction = 0.000000 0.000000 0.001955 Ry/Bohr/e
siesta: 8 -117976.5519 -117976.2869 -117976.3845 0.0562 -4.9669
Dipole moment in unit cell = 0.0000 0.0000 -6.9716 D
Electric field for dipole correction = 0.000000 0.000000 0.001927 Ry/Bohr/e
siesta: 9 -117976.5544 -117976.2833 -117976.3879 0.0753 -4.9646
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: 10 -117976.5424 -117976.2933 -117976.3968 0.0434 -4.9825
Dipole moment in unit cell = 0.0000 0.0000 -6.9106 D
Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e
siesta: 11 -117976.5405 -117976.2963 -117976.3989 0.0358 -4.9873
Dipole moment in unit cell = 0.0000 0.0000 -6.9209 D
Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e
siesta: 12 -117976.5352 -117976.3149 -117976.4170 0.0363 -4.9850
Dipole moment in unit cell = 0.0000 0.0000 -6.9532 D
Electric field for dipole correction = 0.000000 0.000000 0.001922 Ry/Bohr/e
siesta: 13 -117976.5396 -117976.3258 -117976.4257 0.0881 -4.9930
Dipole moment in unit cell = 0.0000 0.0000 -6.8492 D
Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: 14 -117976.5348 -117976.3309 -117976.4290 0.0263 -4.9972
Dipole moment in unit cell = 0.0000 0.0000 -6.8417 D
Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: 15 -117976.5330 -117976.3449 -117976.4459 0.0305 -5.0096
Dipole moment in unit cell = 0.0000 0.0000 -6.8206 D
Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e
siesta: 16 -117976.5320 -117976.3575 -117976.4577 0.0252 -5.0150
Dipole moment in unit cell = 0.0000 0.0000 -6.8154 D
Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e
siesta: 17 -117976.5301 -117976.3701 -117976.4708 0.0096 -5.0148
Dipole moment in unit cell = 0.0000 0.0000 -6.8096 D
Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e
siesta: 18 -117976.5299 -117976.3733 -117976.4750 0.0092 -5.0157
Dipole moment in unit cell = 0.0000 0.0000 -6.7998 D
Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e
siesta: 19 -117976.5279 -117976.4198 -117976.5214 0.0184 -5.0128
Dipole moment in unit cell = 0.0000 0.0000 -6.8062 D
Electric field for dipole correction = 0.000000 0.000000 0.001881 Ry/Bohr/e
siesta: 20 -117976.5278 -117976.4229 -117976.5249 0.0064 -5.0141
Dipole moment in unit cell = 0.0000 0.0000 -6.8202 D
Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e
siesta: 21 -117976.5275 -117976.4454 -117976.5473 0.0039 -5.0107
Dipole moment in unit cell = 0.0000 0.0000 -6.8199 D
Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e
siesta: 22 -117976.5274 -117976.4523 -117976.5542 0.0072 -5.0094
Dipole moment in unit cell = 0.0000 0.0000 -6.8241 D
Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e
siesta: 23 -117976.5272 -117976.4735 -117976.5754 0.0020 -5.0085
Dipole moment in unit cell = 0.0000 0.0000 -6.8209 D
Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e
siesta: 24 -117976.5272 -117976.4755 -117976.5773 0.0017 -5.0092
Dipole moment in unit cell = 0.0000 0.0000 -6.8102 D
Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e
siesta: 25 -117976.5272 -117976.4882 -117976.5900 0.0034 -5.0113
Dipole moment in unit cell = 0.0000 0.0000 -6.8088 D
Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e
siesta: 26 -117976.5272 -117976.4905 -117976.5924 0.0027 -5.0114
Dipole moment in unit cell = 0.0000 0.0000 -6.8027 D
Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e
siesta: 27 -117976.5273 -117976.4938 -117976.5958 0.0025 -5.0121
Dipole moment in unit cell = 0.0000 0.0000 -6.8032 D
Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e
siesta: 28 -117976.5273 -117976.4949 -117976.5968 0.0026 -5.0117
Dipole moment in unit cell = 0.0000 0.0000 -6.8015 D
Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e
siesta: 29 -117976.5273 -117976.4963 -117976.5981 0.0023 -5.0119
Dipole moment in unit cell = 0.0000 0.0000 -6.7902 D
Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e
siesta: 30 -117976.5275 -117976.5153 -117976.6172 0.0011 -5.0137
Dipole moment in unit cell = 0.0000 0.0000 -6.7869 D
Electric field for dipole correction = 0.000000 0.000000 0.001876 Ry/Bohr/e
siesta: 31 -117976.5275 -117976.5210 -117976.6228 0.0011 -5.0139
Dipole moment in unit cell = 0.0000 0.0000 -6.7947 D
Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e
siesta: 32 -117976.5274 -117976.5211 -117976.6229 0.0008 -5.0128
Dipole moment in unit cell = 0.0000 0.0000 -6.7949 D
Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e
siesta: 33 -117976.5274 -117976.5213 -117976.6230 0.0007 -5.0128
Dipole moment in unit cell = 0.0000 0.0000 -6.8004 D
Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e
siesta: 34 -117976.5273 -117976.5252 -117976.6270 0.0006 -5.0120
Dipole moment in unit cell = 0.0000 0.0000 -6.7985 D
Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e
siesta: 35 -117976.5274 -117976.5279 -117976.6297 0.0005 -5.0123
Dipole moment in unit cell = 0.0000 0.0000 -6.7980 D
Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e
siesta: 36 -117976.5273 -117976.5286 -117976.6304 0.0006 -5.0124
Dipole moment in unit cell = 0.0000 0.0000 -6.7977 D
Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e
siesta: 37 -117976.5273 -117976.5285 -117976.6303 0.0006 -5.0124
Dipole moment in unit cell = 0.0000 0.0000 -6.7936 D
Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e
siesta: 38 -117976.5273 -117976.5282 -117976.6299 0.0004 -5.0128
Dipole moment in unit cell = 0.0000 0.0000 -6.7937 D
Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e
siesta: E_KS(eV) = -117976.5282
siesta: Atomic forces (eV/Ang):
1 -0.057866 -0.172660 0.669160
2 0.307685 0.131220 0.328336
3 0.030590 -0.031842 0.198067
4 -0.581790 0.386346 0.477824
5 -0.040718 -0.028237 0.194399
6 0.556332 0.378498 0.470843
7 -0.003113 0.142565 0.269937
8 0.001140 0.051556 0.231196
9 0.065803 -0.157064 0.681673
10 -0.305066 0.134263 0.326656
11 0.003708 -0.245404 0.250994
12 -0.004470 -0.426931 1.399946
13 -0.314178 0.126308 0.118079
14 -0.030083 -0.040324 0.055009
15 0.325951 0.124082 0.120773
16 0.033070 -0.054742 0.057224
17 -0.004042 0.146356 -0.035289
18 -0.000488 -0.498360 0.110364
19 0.044616 -0.005677 0.051672
20 -0.161913 0.180221 -0.552023
21 -0.047286 -0.010314 0.051507
22 0.176226 0.154403 -0.563637
23 0.010077 -0.029478 0.034615
24 0.010905 0.020287 0.092376
25 -0.045809 0.039155 0.100600
26 -0.022911 -0.050103 0.040442
27 0.049312 0.039429 0.103837
28 0.024583 -0.045498 0.040557
29 -0.003356 0.037750 0.019558
30 -0.003333 -0.125871 0.128997
31 -0.019937 -0.017695 0.023589
32 -0.052889 -0.019879 -0.231156
33 0.011563 -0.015386 0.024599
34 0.044898 -0.020140 -0.252137
35 0.004745 0.002660 0.025381
36 0.003831 -0.030882 0.041318
37 -0.004781 0.029387 -0.034785
38 -0.002097 -0.009109 -0.030144
39 0.010930 -0.022513 -0.116873
40 -0.019299 -0.004446 -0.042890
41 -0.009491 -0.010497 -0.115062
42 0.017763 0.003136 -0.040901
43 0.006815 0.000556 -0.020613
44 0.055350 0.092062 -0.106344
45 0.002392 -0.017225 -0.037491
46 0.007956 0.056696 -0.134547
47 -0.005890 -0.015597 -0.026626
48 -0.058562 0.069139 -0.107392
49 -0.001764 0.005728 -0.031694
50 -0.002430 -0.007395 -0.031210
51 0.004430 0.028558 -0.012111
52 0.011007 -0.008207 -0.014181
53 -0.002358 0.025575 -0.013951
54 -0.007351 -0.014959 -0.016366
55 0.000398 0.007790 -0.029728
56 -0.017019 0.003273 0.003260
57 -0.006824 0.002615 -0.074652
58 0.013634 -0.008671 -0.045285
59 -0.000084 0.010621 -0.038654
60 0.000241 0.002745 -0.066517
61 -0.006554 -0.003048 0.072131
62 -0.003709 -0.024305 0.071450
63 0.004122 -0.004842 0.066299
64 0.013865 -0.022958 0.038161
65 0.011044 -0.006557 0.074338
66 -0.003049 -0.022703 0.047386
67 -0.002433 -0.010181 -0.031042
68 -0.001681 0.018540 -0.042315
69 -0.001918 -0.010979 -0.018619
70 0.001379 0.004216 -0.025442
71 0.008089 -0.002974 -0.028155
72 0.003155 0.013043 -0.032677
73 0.000682 0.007507 -0.048014
74 -0.001225 0.013181 -0.044948
75 0.002536 0.008596 -0.045181
76 0.002060 0.013688 -0.036632
77 0.001190 0.007845 -0.050737
78 0.004013 0.011522 -0.046761
79 0.000574 -0.000159 -0.010008
80 0.000614 -0.006182 -0.003555
81 0.000892 -0.002035 -0.014858
82 -0.000456 -0.003084 -0.006671
83 0.001191 -0.002648 -0.008268
84 0.001346 -0.005720 0.000925
85 0.001565 0.035540 0.096444
86 0.000089 0.033476 0.094229
87 -0.002452 0.040827 0.102725
88 -0.003998 0.033119 0.095873
89 -0.001221 0.033708 0.102288
90 0.000936 0.032813 0.099377
91 0.000325 -0.016334 -0.089768
92 -0.001042 -0.016645 -0.099888
93 0.000867 -0.016762 -0.094601
94 0.001294 -0.019596 -0.100784
95 -0.002119 -0.019040 -0.098067
96 -0.000768 -0.011850 -0.097016
97 0.000319 0.021502 0.153182
98 0.001097 0.021864 0.155752
99 -0.000501 0.022063 0.154444
100 0.000404 0.022425 0.154927
101 0.000689 0.020952 0.154319
102 0.000117 0.021837 0.155440
103 0.002026 -0.017012 0.013996
104 0.002073 -0.018264 0.015025
105 -0.001065 -0.016573 0.012437
106 -0.000850 -0.017978 0.012922
107 -0.000553 -0.015518 0.013413
108 -0.000051 -0.017263 0.016373
109 -0.000308 -0.169692 -0.168713
110 0.000471 -0.169939 -0.170033
111 0.000216 -0.168765 -0.168927
112 -0.000521 -0.169375 -0.169541
113 -0.000981 -0.168158 -0.170100
114 -0.000879 -0.169916 -0.169707
115 -0.000374 0.070142 -0.202448
116 -0.001184 0.070189 -0.202393
117 -0.000352 0.069781 -0.201302
118 -0.000640 0.068406 -0.203385
119 0.000420 0.067234 -0.202969
120 -0.000048 0.070043 -0.202205
121 -0.000055 0.066672 -0.342043
122 -0.000337 0.066571 -0.339421
123 0.000008 0.067548 -0.336531
124 0.000256 0.067569 -0.336205
125 -0.000083 0.066034 -0.349934
126 0.000286 0.065242 -0.350761
127 -0.000010 -0.030128 -0.205239
128 -0.000017 -0.030597 -0.207606
129 0.000037 -0.030967 -0.210184
130 -0.000042 -0.031016 -0.209807
131 -0.000014 -0.029010 -0.196936
132 -0.000009 -0.028986 -0.195996
133 0.022378 0.079797 -1.024435
----------------------------------------
Tot 0.049877 0.093612 -1.716447
----------------------------------------
Max 1.399946
Res 0.157679 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.399946 constrained
Stress-tensor-Voigt (kbar): -25.29 -23.60 -15.28 0.02 -0.15 -0.01
(Free)E + p*V (eV/cell) -117905.8499
Target enthalpy (eV/cell) -117976.6299
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 1.856 -0.032 1.654 1.847 1.679 -0.077 -0.126 -0.083
0.007 0.006 0.004 0.006 0.007
2 6.767 1.843 -0.028 1.657 1.917 1.645 -0.080 -0.141 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.748 1.845 -0.026 1.637 1.917 1.636 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
4 6.771 1.844 -0.029 1.642 1.908 1.672 -0.079 -0.141 -0.077
0.007 0.006 0.004 0.006 0.007
5 6.747 1.846 -0.026 1.637 1.916 1.636 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
6 6.770 1.844 -0.029 1.642 1.907 1.672 -0.079 -0.141 -0.077
0.007 0.006 0.004 0.006 0.007
7 6.757 1.843 -0.027 1.625 1.923 1.656 -0.077 -0.141 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.753 1.844 -0.027 1.632 1.915 1.651 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.745 1.856 -0.032 1.654 1.844 1.680 -0.077 -0.125 -0.083
0.007 0.006 0.004 0.006 0.007
10 6.767 1.843 -0.028 1.657 1.917 1.645 -0.080 -0.141 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.753 1.845 -0.027 1.653 1.911 1.632 -0.076 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
12 6.762 1.852 -0.038 1.743 1.737 1.720 -0.101 -0.088 -0.095
0.008 0.006 0.006 0.004 0.006
25 6.816 1.859 -0.043 1.760 1.769 1.754 -0.104 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.813 1.859 -0.043 1.757 1.767 1.754 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.817 1.859 -0.044 1.760 1.770 1.754 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
28 6.813 1.859 -0.043 1.757 1.767 1.754 -0.103 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.819 1.859 -0.044 1.761 1.772 1.754 -0.104 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.823 1.858 -0.044 1.764 1.771 1.759 -0.105 -0.112 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.759 1.767 1.751 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.830 1.858 -0.045 1.768 1.772 1.763 -0.107 -0.111 -0.105
0.007 0.009 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.759 1.767 1.751 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.831 1.858 -0.045 1.768 1.773 1.763 -0.107 -0.111 -0.105
0.007 0.009 0.006 0.008 0.007
35 6.811 1.859 -0.043 1.756 1.765 1.753 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.815 1.858 -0.043 1.755 1.772 1.753 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.822 1.854 -0.042 1.767 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.041 1.768 1.754 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.823 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.823 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
54 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 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 1.855 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.760 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.824 1.855 -0.042 1.765 1.761 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 1.762 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.827 1.855 -0.043 1.767 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.770 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 1.770 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 1.763 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 1.748 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 11.123 0.306 0.257 1.954 1.975 1.961 1.977 1.949 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.229
14 11.116 0.298 0.260 1.953 1.976 1.959 1.975 1.947 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.232
15 11.123 0.306 0.257 1.954 1.975 1.961 1.977 1.949 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.229
16 11.116 0.298 0.260 1.953 1.976 1.959 1.975 1.947 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.232
17 11.126 0.289 0.270 1.953 1.971 1.961 1.978 1.954 0.010
0.009 0.010 0.008 0.010 0.236 0.238 0.228
18 11.128 0.304 0.257 1.957 1.979 1.964 1.974 1.961 0.009
0.007 0.009 0.008 0.009 0.215 0.235 0.238
19 11.116 0.298 0.261 1.949 1.975 1.960 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.230
20 11.132 0.236 0.318 1.963 1.975 1.959 1.973 1.961 0.009
0.008 0.008 0.007 0.009 0.234 0.244 0.228
21 11.116 0.298 0.261 1.948 1.975 1.960 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
22 11.132 0.233 0.321 1.963 1.975 1.958 1.973 1.961 0.009
0.008 0.008 0.007 0.009 0.234 0.245 0.229
23 11.110 0.295 0.264 1.949 1.974 1.959 1.974 1.946 0.011
0.010 0.012 0.010 0.012 0.230 0.235 0.231
24 11.127 0.303 0.258 1.959 1.975 1.962 1.976 1.947 0.010
0.009 0.010 0.008 0.011 0.230 0.235 0.233
37 11.155 0.316 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 1.979 1.970 0.007
0.005 0.007 0.006 0.007 0.232 0.225 0.232
39 11.153 0.311 0.252 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.230 0.225 0.233
40 11.155 0.316 0.249 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.231
41 11.153 0.311 0.251 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.230 0.225 0.233
42 11.155 0.316 0.249 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.225 0.231
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 0.231 0.224 0.234
44 11.155 0.313 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 0.233
45 11.154 0.314 0.250 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
46 11.145 0.300 0.255 1.973 1.979 1.970 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.223 0.232
47 11.153 0.315 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
48 11.154 0.312 0.252 1.973 1.978 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.231 0.225 0.233
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 0.322 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 2.486 1.594 0.008 0.164 0.292 0.141 0.028 0.044 0.016
0.035 0.044 0.044 0.051 0.025
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 233 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.48099371 0.42350141 0.37306169 1 1 O
0.48409584 0.91999254 0.37211218 1 2 O
0.98430115 0.17045868 0.37249747 1 3 O
0.98599881 0.67017402 0.37277999 1 4 O
0.65115393 0.17049781 0.37258578 1 5 O
0.64949389 0.67022587 0.37285792 1 6 O
0.81767741 0.42052487 0.37211323 1 7 O
0.81765480 0.92079309 0.37203754 1 8 O
0.15448124 0.42354623 0.37315545 1 9 O
0.15133351 0.91995706 0.37217953 1 10 O
0.31771854 0.17053545 0.37261511 1 11 O
0.31760163 0.66379127 0.37704352 1 12 O
0.65292073 0.33650396 0.36391511 2 13 Zn
0.65169052 0.83768981 0.36386842 2 14 Zn
0.98238586 0.33658451 0.36394802 2 15 Zn
0.98370640 0.83782777 0.36389411 2 16 Zn
0.31775137 0.33349676 0.36341787 2 17 Zn
0.31768837 0.84749587 0.36320637 2 18 Zn
0.48432383 0.08751918 0.36373708 2 19 Zn
0.49970317 0.58515560 0.36124408 2 20 Zn
0.15119371 0.08749288 0.36377430 2 21 Zn
0.13563111 0.58521870 0.36117502 2 22 Zn
0.81756952 0.08789638 0.36380762 2 23 Zn
0.81755318 0.58833993 0.36372848 2 24 Zn
0.65075095 0.32911767 0.32100536 1 25 O
0.65103435 0.82897133 0.32100366 1 26 O
0.98469431 0.32930821 0.32103723 1 27 O
0.98439687 0.82908850 0.32103472 1 28 O
0.31768054 0.32918469 0.32099191 1 29 O
0.31769154 0.82781000 0.32128476 1 30 O
0.48442296 0.08122543 0.32060779 1 31 O
0.48346028 0.58182043 0.32093957 1 32 O
0.15118012 0.08113461 0.32064261 1 33 O
0.15210033 0.58175050 0.32097186 1 34 O
0.81757018 0.08094252 0.32065532 1 35 O
0.81761804 0.58122919 0.32061315 1 36 O
0.81774760 0.41252377 0.30917784 2 37 Zn
0.81773700 0.91281078 0.30917193 2 38 Zn
0.15099675 0.41258081 0.30913644 2 39 Zn
0.15109187 0.91292906 0.30918772 2 40 Zn
0.48440759 0.41251312 0.30914146 2 41 Zn
0.48431313 0.91287976 0.30919110 2 42 Zn
0.65101323 0.16276793 0.30770349 2 43 Zn
0.65114075 0.66245664 0.30770927 2 44 Zn
0.31767957 0.16285390 0.30771912 2 45 Zn
0.31764267 0.66259299 0.30739047 2 46 Zn
0.98441032 0.16288858 0.30789614 2 47 Zn
0.98429745 0.66261443 0.30787761 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
0.31619664 0.58127013 0.40846544 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 -8.0660 D
Electric field for dipole correction = 0.000000 0.000000 0.002229 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.6766 -117976.4562 -117976.5580 1.0295 -5.1466
Dipole moment in unit cell = 0.0000 0.0000 25.1562 D
Electric field for dipole correction = 0.000000 0.000000 -0.006953 Ry/Bohr/e
siesta: 2 -118100.8010 -117966.6721 -117966.7193 2.1494 -1.3481
Dipole moment in unit cell = 0.0000 0.0000 -7.0384 D
Electric field for dipole correction = 0.000000 0.000000 0.001945 Ry/Bohr/e
siesta: 3 -117976.9659 -117976.4416 -117976.5766 0.8136 -5.0883
Dipole moment in unit cell = 0.0000 0.0000 -6.1021 D
Electric field for dipole correction = 0.000000 0.000000 0.001687 Ry/Bohr/e
siesta: 4 -117976.7711 -117976.3944 -117976.4618 0.1798 -5.0324
Dipole moment in unit cell = 0.0000 0.0000 -6.9876 D
Electric field for dipole correction = 0.000000 0.000000 0.001931 Ry/Bohr/e
siesta: 5 -117976.8115 -117976.4332 -117976.5364 0.6987 -5.0419
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: 6 -117976.6513 -117976.4154 -117976.4828 0.2880 -4.9545
Dipole moment in unit cell = 0.0000 0.0000 -7.1576 D
Electric field for dipole correction = 0.000000 0.000000 0.001978 Ry/Bohr/e
siesta: 7 -117976.6385 -117976.4128 -117976.5046 0.2185 -4.9521
Dipole moment in unit cell = 0.0000 0.0000 -6.9164 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 8 -117976.6230 -117976.4137 -117976.5096 0.1983 -4.9783
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: 9 -117976.6354 -117976.4180 -117976.5135 0.2844 -4.9817
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: 10 -117976.6144 -117976.4116 -117976.5002 0.1271 -4.9650
Dipole moment in unit cell = 0.0000 0.0000 -6.9625 D
Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e
siesta: 11 -117976.6075 -117976.4082 -117976.5049 0.0355 -4.9537
Dipole moment in unit cell = 0.0000 0.0000 -6.8377 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 12 -117976.6034 -117976.4063 -117976.5078 0.0559 -4.9567
Dipole moment in unit cell = 0.0000 0.0000 -6.7993 D
Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e
siesta: 13 -117976.6150 -117976.4176 -117976.5199 0.1247 -4.9809
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: 14 -117976.6109 -117976.4196 -117976.5120 0.0925 -4.9837
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: 15 -117976.6030 -117976.4279 -117976.5222 0.0257 -4.9942
Dipole moment in unit cell = 0.0000 0.0000 -6.7119 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 16 -117976.5994 -117976.4412 -117976.5389 0.0121 -4.9913
Dipole moment in unit cell = 0.0000 0.0000 -6.6780 D
Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e
siesta: 17 -117976.5969 -117976.4641 -117976.5623 0.0139 -4.9998
Dipole moment in unit cell = 0.0000 0.0000 -6.6708 D
Electric field for dipole correction = 0.000000 0.000000 0.001844 Ry/Bohr/e
siesta: 18 -117976.5980 -117976.4679 -117976.5674 0.0276 -5.0025
Dipole moment in unit cell = 0.0000 0.0000 -6.6819 D
Electric field for dipole correction = 0.000000 0.000000 0.001847 Ry/Bohr/e
siesta: 19 -117976.5959 -117976.5060 -117976.6043 0.0071 -4.9996
Dipole moment in unit cell = 0.0000 0.0000 -6.6824 D
Electric field for dipole correction = 0.000000 0.000000 0.001847 Ry/Bohr/e
siesta: 20 -117976.5958 -117976.5148 -117976.6140 0.0095 -4.9993
Dipole moment in unit cell = 0.0000 0.0000 -6.6904 D
Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e
siesta: 21 -117976.5948 -117976.5434 -117976.6426 0.0035 -4.9958
Dipole moment in unit cell = 0.0000 0.0000 -6.6886 D
Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e
siesta: 22 -117976.5947 -117976.5510 -117976.6508 0.0054 -4.9959
Dipole moment in unit cell = 0.0000 0.0000 -6.6791 D
Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e
siesta: 23 -117976.5947 -117976.5649 -117976.6648 0.0026 -4.9973
Dipole moment in unit cell = 0.0000 0.0000 -6.6786 D
Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e
siesta: 24 -117976.5947 -117976.5669 -117976.6667 0.0038 -4.9976
Dipole moment in unit cell = 0.0000 0.0000 -6.6750 D
Electric field for dipole correction = 0.000000 0.000000 0.001845 Ry/Bohr/e
siesta: 25 -117976.5947 -117976.5706 -117976.6704 0.0034 -4.9981
Dipole moment in unit cell = 0.0000 0.0000 -6.6511 D
Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e
siesta: 26 -117976.5948 -117976.5825 -117976.6824 0.0028 -5.0011
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: 27 -117976.5947 -117976.5841 -117976.6840 0.0026 -5.0013
Dipole moment in unit cell = 0.0000 0.0000 -6.6477 D
Electric field for dipole correction = 0.000000 0.000000 0.001837 Ry/Bohr/e
siesta: 28 -117976.5949 -117976.5903 -117976.6903 0.0013 -5.0017
Dipole moment in unit cell = 0.0000 0.0000 -6.6492 D
Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e
siesta: 29 -117976.5949 -117976.5919 -117976.6917 0.0013 -5.0014
Dipole moment in unit cell = 0.0000 0.0000 -6.6596 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 30 -117976.5948 -117976.5978 -117976.6977 0.0009 -5.0001
Dipole moment in unit cell = 0.0000 0.0000 -6.6595 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 31 -117976.5948 -117976.5983 -117976.6981 0.0009 -5.0001
Dipole moment in unit cell = 0.0000 0.0000 -6.6596 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 32 -117976.5949 -117976.5976 -117976.6974 0.0008 -5.0001
Dipole moment in unit cell = 0.0000 0.0000 -6.6600 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 33 -117976.5949 -117976.5968 -117976.6966 0.0007 -5.0000
Dipole moment in unit cell = 0.0000 0.0000 -6.6603 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 34 -117976.5948 -117976.5964 -117976.6962 0.0007 -5.0000
Dipole moment in unit cell = 0.0000 0.0000 -6.6600 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 35 -117976.5948 -117976.5960 -117976.6959 0.0008 -5.0000
Dipole moment in unit cell = 0.0000 0.0000 -6.6593 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 36 -117976.5948 -117976.5957 -117976.6955 0.0008 -5.0001
Dipole moment in unit cell = 0.0000 0.0000 -6.6575 D
Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e
siesta: 37 -117976.5949 -117976.5962 -117976.6960 0.0007 -5.0003
Dipole moment in unit cell = 0.0000 0.0000 -6.6563 D
Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e
siesta: 38 -117976.5948 -117976.5963 -117976.6961 0.0007 -5.0004
Dipole moment in unit cell = 0.0000 0.0000 -6.6561 D
Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e
siesta: 39 -117976.5947 -117976.5966 -117976.6964 0.0007 -5.0005
Dipole moment in unit cell = 0.0000 0.0000 -6.6585 D
Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e
siesta: 40 -117976.5947 -117976.5967 -117976.6965 0.0003 -5.0002
Dipole moment in unit cell = 0.0000 0.0000 -6.6578 D
Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e
siesta: E_KS(eV) = -117976.5958
siesta: Atomic forces (eV/Ang):
1 0.043846 -0.325198 0.678718
2 0.531771 0.250341 0.320606
3 0.059310 -0.046975 0.162270
4 -1.073376 0.714197 0.641154
5 -0.080912 -0.045291 0.168141
6 1.021769 0.693365 0.636203
7 -0.008680 0.266525 0.223409
8 0.000433 0.085610 0.188775
9 -0.032718 -0.295296 0.696432
10 -0.528575 0.255262 0.318370
11 0.008290 -0.420677 0.257874
12 0.004424 0.078916 0.211928
13 -0.566292 0.197302 0.131478
14 -0.096254 -0.112135 0.035032
15 0.593544 0.185574 0.131397
16 0.098690 -0.134214 0.037903
17 -0.009958 0.349403 0.038105
18 -0.000854 -1.157146 0.205473
19 0.084434 0.019237 0.038958
20 -1.106095 0.036272 0.014284
21 -0.092699 0.014312 0.028474
22 1.123281 -0.007625 0.046953
23 0.019623 -0.051877 -0.011372
24 0.025456 -0.019528 0.120573
25 -0.055314 0.057079 0.202843
26 -0.037117 -0.090002 0.107250
27 0.060891 0.063421 0.217661
28 0.041601 -0.073276 0.119268
29 -0.002551 0.052767 0.074336
30 -0.002368 -0.112283 0.161141
31 -0.036285 -0.037459 0.095842
32 -0.059861 -0.077976 -0.532657
33 0.023729 -0.033809 0.104118
34 0.052367 -0.081389 -0.566430
35 0.003013 0.008343 0.098789
36 0.001272 -0.061137 0.137681
37 -0.010362 0.051654 -0.073590
38 -0.009835 -0.003659 -0.063297
39 0.020541 -0.025555 -0.200224
40 -0.030433 -0.009125 -0.090617
41 -0.014069 -0.008988 -0.186600
42 0.032227 0.002533 -0.081711
43 0.014347 0.022432 -0.046378
44 0.086148 0.194704 -0.201072
45 0.011481 -0.014024 -0.079040
46 0.018490 0.127359 -0.124407
47 -0.013532 -0.012889 -0.046816
48 -0.094190 0.153863 -0.212717
49 -0.002111 0.006635 -0.026781
50 -0.002730 -0.011331 -0.034791
51 0.010636 0.046799 0.009510
52 0.020920 -0.018267 -0.003218
53 -0.008308 0.043805 0.005513
54 -0.017136 -0.025010 -0.006926
55 -0.001503 0.010923 -0.030927
56 -0.031326 -0.006616 0.024070
57 -0.005240 0.006032 -0.080766
58 0.027905 -0.018779 -0.025787
59 0.000182 0.016246 -0.038339
60 0.000514 -0.005954 -0.066870
61 -0.006802 -0.002798 0.076449
62 -0.003224 -0.030002 0.072050
63 0.004711 -0.001055 0.070680
64 0.028742 -0.028914 0.015494
65 0.010663 -0.003734 0.078819
66 -0.018496 -0.029189 0.024683
67 -0.003059 -0.019953 -0.033574
68 -0.002371 0.038443 -0.052724
69 -0.009118 -0.015833 -0.018161
70 -0.002166 0.009477 -0.021422
71 0.015902 -0.008558 -0.027523
72 0.007406 0.018310 -0.028794
73 0.000692 0.006771 -0.051641
74 -0.001312 0.014827 -0.045180
75 0.002294 0.007127 -0.047954
76 -0.000134 0.015567 -0.033592
77 0.001433 0.006500 -0.053599
78 0.006321 0.013398 -0.044034
79 0.000666 0.001485 -0.010986
80 0.000746 -0.009644 -0.000820
81 0.002070 -0.000858 -0.017257
82 0.000256 -0.004456 -0.007176
83 -0.000064 -0.001428 -0.010531
84 0.000482 -0.007139 0.000714
85 0.001320 0.035738 0.098387
86 -0.000640 0.033430 0.094255
87 -0.002492 0.041001 0.104712
88 -0.004099 0.032723 0.092243
89 -0.000931 0.033878 0.104288
90 0.001770 0.032738 0.099271
91 0.000037 -0.018130 -0.089252
92 -0.002012 -0.015013 -0.099387
93 0.000912 -0.018080 -0.092885
94 0.001380 -0.018164 -0.099751
95 -0.001878 -0.020927 -0.097677
96 0.000105 -0.010222 -0.096658
97 0.000333 0.021406 0.152475
98 0.001131 0.021949 0.155679
99 -0.000419 0.021933 0.153510
100 0.000538 0.022357 0.154801
101 0.000597 0.020804 0.153388
102 -0.000046 0.021774 0.155357
103 0.002000 -0.016721 0.013235
104 0.002048 -0.018509 0.014637
105 -0.001138 -0.016154 0.011747
106 -0.001003 -0.018154 0.012814
107 -0.000492 -0.015109 0.012693
108 0.000119 -0.017446 0.016246
109 -0.000201 -0.169550 -0.168408
110 0.000456 -0.170183 -0.170086
111 0.000100 -0.168633 -0.168622
112 -0.000521 -0.169623 -0.169570
113 -0.000975 -0.168067 -0.169760
114 -0.000858 -0.170122 -0.169647
115 -0.000411 0.070215 -0.202195
116 -0.001288 0.070226 -0.202451
117 -0.000316 0.069848 -0.201061
118 -0.000527 0.068447 -0.203462
119 0.000413 0.067352 -0.202787
120 -0.000057 0.069971 -0.202381
121 -0.000077 0.066669 -0.342018
122 -0.000304 0.066611 -0.339311
123 0.000002 0.067603 -0.336543
124 0.000251 0.067577 -0.336114
125 -0.000041 0.066052 -0.349919
126 0.000289 0.065303 -0.350675
127 -0.000013 -0.030145 -0.205338
128 -0.000007 -0.030615 -0.207667
129 0.000037 -0.030977 -0.210278
130 -0.000042 -0.031046 -0.209857
131 -0.000010 -0.029027 -0.197034
132 -0.000017 -0.029003 -0.196058
133 -0.005670 -0.525049 -0.661802
----------------------------------------
Tot 0.033442 -0.133293 -1.455796
----------------------------------------
Max 1.157146
Res 0.195714 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.157146 constrained
Stress-tensor-Voigt (kbar): -25.24 -23.43 -15.63 0.03 0.07 0.01
(Free)E + p*V (eV/cell) -117905.7844
Target enthalpy (eV/cell) -117976.6957
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 1.860 -0.032 1.656 1.819 1.684 -0.076 -0.122 -0.083
0.006 0.006 0.004 0.006 0.007
2 6.771 1.844 -0.029 1.662 1.915 1.646 -0.081 -0.142 -0.074
0.007 0.006 0.004 0.007 0.007
3 6.748 1.846 -0.026 1.636 1.919 1.635 -0.075 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
4 6.776 1.846 -0.030 1.646 1.901 1.678 -0.079 -0.141 -0.076
0.007 0.007 0.004 0.006 0.007
5 6.748 1.846 -0.026 1.636 1.918 1.635 -0.075 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
6 6.776 1.846 -0.030 1.645 1.901 1.678 -0.079 -0.141 -0.076
0.007 0.007 0.004 0.006 0.007
7 6.760 1.842 -0.027 1.626 1.927 1.655 -0.077 -0.141 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.754 1.844 -0.027 1.632 1.913 1.654 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.732 1.860 -0.032 1.656 1.815 1.684 -0.076 -0.120 -0.083
0.006 0.006 0.004 0.006 0.007
10 6.771 1.844 -0.029 1.662 1.915 1.646 -0.081 -0.142 -0.074
0.007 0.006 0.004 0.007 0.007
11 6.756 1.845 -0.028 1.654 1.915 1.631 -0.075 -0.139 -0.077
0.007 0.006 0.004 0.006 0.007
12 6.767 1.854 -0.037 1.754 1.729 1.721 -0.099 -0.093 -0.092
0.007 0.006 0.007 0.004 0.006
25 6.817 1.858 -0.043 1.759 1.772 1.753 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.813 1.859 -0.043 1.755 1.771 1.752 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.818 1.858 -0.044 1.760 1.772 1.753 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
28 6.814 1.859 -0.043 1.755 1.771 1.752 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.822 1.859 -0.044 1.762 1.774 1.754 -0.105 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.824 1.858 -0.044 1.765 1.769 1.761 -0.105 -0.111 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.814 1.859 -0.043 1.758 1.771 1.749 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.838 1.859 -0.047 1.776 1.768 1.770 -0.109 -0.109 -0.107
0.007 0.009 0.006 0.008 0.007
33 6.814 1.859 -0.043 1.758 1.771 1.749 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.839 1.859 -0.047 1.777 1.768 1.771 -0.110 -0.109 -0.107
0.007 0.009 0.006 0.008 0.007
35 6.811 1.859 -0.043 1.755 1.767 1.752 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.817 1.858 -0.043 1.756 1.776 1.751 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.822 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.041 1.768 1.754 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.823 1.854 -0.042 1.767 1.759 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.822 1.854 -0.042 1.768 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 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
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 1.856 -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 6.825 1.855 -0.042 1.765 1.763 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.824 1.855 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.824 1.855 -0.042 1.765 1.763 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.768 1.763 1.769 -0.106 -0.107 -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 6.830 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 11.134 0.315 0.253 1.955 1.975 1.963 1.977 1.950 0.010
0.009 0.010 0.009 0.010 0.234 0.234 0.229
14 11.118 0.301 0.258 1.955 1.976 1.960 1.975 1.948 0.011
0.009 0.011 0.009 0.011 0.229 0.234 0.232
15 11.134 0.315 0.253 1.955 1.975 1.963 1.977 1.950 0.010
0.009 0.010 0.008 0.010 0.234 0.234 0.229
16 11.118 0.301 0.258 1.955 1.976 1.960 1.976 1.948 0.011
0.009 0.011 0.009 0.011 0.229 0.234 0.232
17 11.129 0.292 0.269 1.954 1.971 1.962 1.978 1.954 0.010
0.010 0.010 0.008 0.010 0.237 0.237 0.228
18 11.135 0.312 0.258 1.959 1.980 1.964 1.972 1.960 0.009
0.006 0.009 0.009 0.009 0.213 0.235 0.239
19 11.122 0.302 0.259 1.949 1.975 1.961 1.974 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
20 11.131 0.236 0.319 1.963 1.973 1.959 1.972 1.964 0.008
0.008 0.008 0.007 0.008 0.234 0.242 0.228
21 11.121 0.302 0.259 1.949 1.975 1.961 1.975 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
22 11.131 0.233 0.322 1.963 1.973 1.959 1.972 1.964 0.008
0.008 0.008 0.007 0.008 0.234 0.242 0.228
23 11.114 0.298 0.263 1.949 1.974 1.960 1.974 1.946 0.011
0.010 0.011 0.010 0.012 0.230 0.235 0.231
24 11.137 0.309 0.256 1.961 1.976 1.964 1.977 1.949 0.010
0.008 0.010 0.008 0.010 0.232 0.234 0.234
37 11.157 0.318 0.247 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.233
38 11.152 0.313 0.251 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.006 0.007 0.232 0.225 0.232
39 11.154 0.310 0.252 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.228 0.227 0.234
40 11.156 0.317 0.248 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
41 11.155 0.311 0.252 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.228 0.226 0.234
42 11.156 0.317 0.248 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
43 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
44 11.156 0.311 0.252 1.974 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 11.154 0.314 0.250 1.972 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.233
46 11.141 0.296 0.256 1.974 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.231
47 11.153 0.314 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
48 11.155 0.309 0.253 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
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
64 11.165 0.319 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 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 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
67 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.230
68 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
69 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
70 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.169 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 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 0.214 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 2.382 1.436 0.011 0.178 0.291 0.152 0.034 0.047 0.022
0.041 0.041 0.049 0.053 0.028
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 239 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.48144954 0.42313799 0.37282969 1 1 O
0.48413496 0.92010569 0.37200962 1 2 O
0.98431297 0.17045975 0.37241337 1 3 O
0.98577801 0.67021343 0.37265924 1 4 O
0.65113251 0.17049458 0.37250570 1 5 O
0.64969983 0.67025876 0.37274354 1 6 O
0.81767024 0.42056512 0.37201495 1 7 O
0.81765146 0.92079397 0.37195061 1 8 O
0.15401332 0.42317129 0.37291750 1 9 O
0.15129097 0.92006987 0.37207507 1 10 O
0.31772354 0.17052681 0.37252888 1 11 O
0.31762324 0.66469834 0.37635227 1 12 O
0.65266118 0.33658574 0.36388425 2 13 Zn
0.65159816 0.83760872 0.36384249 2 14 Zn
0.98265138 0.33666675 0.36391396 2 15 Zn
0.98379256 0.83773950 0.36386811 2 16 Zn
0.31774279 0.33398781 0.36345419 2 17 Zn
0.31768875 0.84608596 0.36327208 2 18 Zn
0.48433610 0.08756343 0.36371437 2 19 Zn
0.49762720 0.58552233 0.36155995 2 20 Zn
0.15118204 0.08753151 0.36374721 2 21 Zn
0.13773005 0.58556712 0.36150096 2 22 Zn
0.81758037 0.08787974 0.36377656 2 23 Zn
0.81756648 0.58826516 0.36370692 2 24 Zn
0.65079358 0.32910009 0.32102404 1 25 O
0.65103810 0.82896691 0.32102168 1 26 O
0.98465288 0.32929960 0.32106054 1 27 O
0.98439758 0.82910332 0.32105788 1 28 O
0.31768835 0.32916143 0.32101326 1 29 O
0.31769924 0.82797614 0.32126767 1 30 O
0.48441960 0.08121618 0.32063184 1 31 O
0.48359278 0.58173105 0.32091813 1 32 O
0.15118954 0.08112284 0.32067009 1 33 O
0.15197500 0.58165667 0.32095440 1 34 O
0.81756055 0.08095477 0.32068073 1 35 O
0.81760523 0.58120966 0.32064136 1 36 O
0.81773811 0.41257118 0.30917121 2 37 Zn
0.81773007 0.91281547 0.30916643 2 38 Zn
0.15100845 0.41261840 0.30913372 2 39 Zn
0.15108978 0.91291845 0.30917858 2 40 Zn
0.48440706 0.41256262 0.30914206 2 41 Zn
0.48432614 0.91287922 0.30918500 2 42 Zn
0.65101663 0.16280283 0.30769896 2 43 Zn
0.65112632 0.66253413 0.30770191 2 44 Zn
0.31769004 0.16287950 0.30771275 2 45 Zn
0.31765765 0.66265251 0.30743119 2 46 Zn
0.98440468 0.16290519 0.30789559 2 47 Zn
0.98430863 0.66266755 0.30786988 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
0.31616810 0.58097953 0.40864051 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 5
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.9496 D
Electric field for dipole correction = 0.000000 0.000000 0.001644 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117976.7989 -117976.6212 -117976.7211 0.3497 -4.9690
Dipole moment in unit cell = 0.0000 0.0000 -29.7594 D
Electric field for dipole correction = 0.000000 0.000000 0.008226 Ry/Bohr/e
siesta: 2 -118037.0796 -117973.1628 -117973.2582 1.8184 -3.1492
Dipole moment in unit cell = 0.0000 0.0000 -6.4038 D
Electric field for dipole correction = 0.000000 0.000000 0.001770 Ry/Bohr/e
siesta: 3 -117976.6895 -117976.6023 -117976.7051 0.3076 -4.9716
Dipole moment in unit cell = 0.0000 0.0000 -6.7859 D
Electric field for dipole correction = 0.000000 0.000000 0.001876 Ry/Bohr/e
siesta: 4 -117976.6343 -117976.5802 -117976.6795 0.1445 -4.9721
Dipole moment in unit cell = 0.0000 0.0000 -6.6636 D
Electric field for dipole correction = 0.000000 0.000000 0.001842 Ry/Bohr/e
siesta: 5 -117976.6326 -117976.5854 -117976.6874 0.1777 -4.9831
Dipole moment in unit cell = 0.0000 0.0000 -6.6561 D
Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e
siesta: 6 -117976.6225 -117976.5811 -117976.6831 0.0712 -5.0002
Dipole moment in unit cell = 0.0000 0.0000 -6.5908 D
Electric field for dipole correction = 0.000000 0.000000 0.001822 Ry/Bohr/e
siesta: 7 -117976.6210 -117976.5844 -117976.6842 0.0946 -5.0074
Dipole moment in unit cell = 0.0000 0.0000 -6.7111 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 8 -117976.6214 -117976.5789 -117976.6803 0.0367 -5.0105
Dipole moment in unit cell = 0.0000 0.0000 -6.6760 D
Electric field for dipole correction = 0.000000 0.000000 0.001845 Ry/Bohr/e
siesta: 9 -117976.6177 -117976.5822 -117976.6800 0.0233 -5.0099
Dipole moment in unit cell = 0.0000 0.0000 -6.6724 D
Electric field for dipole correction = 0.000000 0.000000 0.001844 Ry/Bohr/e
siesta: 10 -117976.6163 -117976.5845 -117976.6849 0.0640 -5.0074
Dipole moment in unit cell = 0.0000 0.0000 -6.7463 D
Electric field for dipole correction = 0.000000 0.000000 0.001865 Ry/Bohr/e
siesta: 11 -117976.6178 -117976.5801 -117976.6820 0.0474 -5.0120
Dipole moment in unit cell = 0.0000 0.0000 -6.7267 D
Electric field for dipole correction = 0.000000 0.000000 0.001859 Ry/Bohr/e
siesta: 12 -117976.6159 -117976.5818 -117976.6814 0.0152 -5.0111
Dipole moment in unit cell = 0.0000 0.0000 -6.7243 D
Electric field for dipole correction = 0.000000 0.000000 0.001859 Ry/Bohr/e
siesta: 13 -117976.6144 -117976.5842 -117976.6851 0.0139 -5.0071
Dipole moment in unit cell = 0.0000 0.0000 -6.7512 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 14 -117976.6149 -117976.5837 -117976.6854 0.0056 -5.0038
Dipole moment in unit cell = 0.0000 0.0000 -6.7290 D
Electric field for dipole correction = 0.000000 0.000000 0.001860 Ry/Bohr/e
siesta: 15 -117976.6149 -117976.5869 -117976.6881 0.0084 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.7337 D
Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e
siesta: 16 -117976.6149 -117976.5873 -117976.6884 0.0031 -5.0036
Dipole moment in unit cell = 0.0000 0.0000 -6.7001 D
Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e
siesta: 17 -117976.6151 -117976.5950 -117976.6961 0.0022 -5.0059
Dipole moment in unit cell = 0.0000 0.0000 -6.6977 D
Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e
siesta: 18 -117976.6151 -117976.5957 -117976.6967 0.0018 -5.0064
Dipole moment in unit cell = 0.0000 0.0000 -6.6964 D
Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e
siesta: 19 -117976.6152 -117976.5990 -117976.7000 0.0015 -5.0064
Dipole moment in unit cell = 0.0000 0.0000 -6.6994 D
Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e
siesta: 20 -117976.6152 -117976.6000 -117976.7009 0.0023 -5.0065
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: 21 -117976.6151 -117976.6035 -117976.7043 0.0014 -5.0058
Dipole moment in unit cell = 0.0000 0.0000 -6.7041 D
Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e
siesta: 22 -117976.6151 -117976.6039 -117976.7048 0.0008 -5.0057
Dipole moment in unit cell = 0.0000 0.0000 -6.7096 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 23 -117976.6151 -117976.6075 -117976.7083 0.0003 -5.0053
Dipole moment in unit cell = 0.0000 0.0000 -6.7097 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: E_KS(eV) = -117976.6076
siesta: Atomic forces (eV/Ang):
1 0.016020 -0.289560 0.664777
2 0.457004 0.211907 0.322831
3 0.048963 -0.042463 0.172510
4 -0.909892 0.601569 0.577045
5 -0.067042 -0.040011 0.176508
6 0.866916 0.585278 0.572480
7 -0.007233 0.225353 0.238987
8 -0.000159 0.075230 0.202808
9 -0.008607 -0.267623 0.684061
10 -0.454341 0.215532 0.320188
11 0.006545 -0.361269 0.254289
12 0.000135 -0.169132 0.687251
13 -0.490445 0.181143 0.127677
14 -0.072568 -0.089193 0.045473
15 0.508884 0.173545 0.128110
16 0.077764 -0.108898 0.043526
17 -0.007912 0.298350 0.013620
18 0.002147 -0.834933 0.182930
19 0.071424 0.011014 0.043327
20 -0.972055 0.122170 -0.223564
21 -0.078872 -0.000687 0.036268
22 0.991600 0.087322 -0.194426
23 0.016311 -0.045986 0.001671
24 0.018521 0.003255 0.109497
25 -0.052781 0.051042 0.168342
26 -0.032884 -0.076438 0.084960
27 0.057871 0.055027 0.179657
28 0.036191 -0.064003 0.092919
29 -0.003142 0.048514 0.055756
30 -0.002573 -0.118903 0.151969
31 -0.030634 -0.031007 0.071087
32 -0.055458 -0.058313 -0.421085
33 0.019850 -0.027496 0.077211
34 0.047923 -0.060824 -0.451578
35 0.003371 0.006440 0.074397
36 0.002282 -0.050894 0.104281
37 -0.008539 0.045851 -0.060575
38 -0.007676 -0.005766 -0.051554
39 0.018766 -0.023729 -0.172183
40 -0.027829 -0.006323 -0.075423
41 -0.011516 -0.007664 -0.162628
42 0.028812 0.003611 -0.068343
43 0.014898 0.014826 -0.037171
44 0.074945 0.160711 -0.166742
45 0.006302 -0.016739 -0.064083
46 0.014753 0.103062 -0.132666
47 -0.010949 -0.014260 -0.039862
48 -0.081689 0.124963 -0.173010
49 -0.001995 0.006051 -0.028842
50 -0.002642 -0.009911 -0.033662
51 0.008743 0.040808 0.002289
52 0.017667 -0.015080 -0.006742
53 -0.006491 0.037827 -0.000971
54 -0.013973 -0.021825 -0.009945
55 -0.000755 0.009811 -0.030533
56 -0.026826 -0.003142 0.016858
57 -0.005876 0.004806 -0.078738
58 0.023422 -0.015247 -0.032550
59 0.000107 0.014424 -0.038613
60 0.000400 -0.002969 -0.066294
61 -0.006722 -0.002838 0.074809
62 -0.003388 -0.028110 0.071881
63 0.004489 -0.002239 0.069058
64 0.023839 -0.026842 0.022699
65 0.010822 -0.004593 0.077169
66 -0.013399 -0.026950 0.031913
67 -0.002844 -0.016752 -0.033003
68 -0.002141 0.031751 -0.049753
69 -0.006801 -0.014187 -0.018542
70 -0.001000 0.007580 -0.023000
71 0.013377 -0.006661 -0.027964
72 0.006000 0.016413 -0.030326
73 0.000704 0.007041 -0.050051
74 -0.001300 0.014332 -0.044769
75 0.002400 0.007668 -0.046631
76 0.000582 0.014984 -0.034232
77 0.001338 0.007001 -0.052200
78 0.005574 0.012798 -0.044599
79 0.000626 0.000947 -0.010227
80 0.000706 -0.008519 -0.001339
81 0.001691 -0.001272 -0.016084
82 0.000029 -0.004029 -0.006587
83 0.000351 -0.001865 -0.009409
84 0.000748 -0.006679 0.001214
85 0.001407 0.035707 0.097369
86 -0.000407 0.033456 0.093844
87 -0.002476 0.040961 0.103674
88 -0.004066 0.032863 0.093056
89 -0.001036 0.033854 0.103246
90 0.001502 0.032768 0.098907
91 0.000123 -0.017535 -0.089910
92 -0.001683 -0.015564 -0.100049
93 0.000898 -0.017645 -0.093920
94 0.001346 -0.018653 -0.100588
95 -0.001948 -0.020306 -0.098291
96 -0.000186 -0.010777 -0.097272
97 0.000339 0.021451 0.153151
98 0.001119 0.021937 0.156157
99 -0.000457 0.021996 0.154239
100 0.000495 0.022406 0.155278
101 0.000631 0.020868 0.154129
102 0.000022 0.021840 0.155836
103 0.002018 -0.016842 0.013839
104 0.002070 -0.018455 0.015148
105 -0.001105 -0.016316 0.012337
106 -0.000972 -0.018124 0.013243
107 -0.000506 -0.015246 0.013308
108 0.000057 -0.017415 0.016666
109 -0.000234 -0.169650 -0.168784
110 0.000462 -0.170166 -0.170361
111 0.000141 -0.168735 -0.169000
112 -0.000522 -0.169607 -0.169855
113 -0.000980 -0.168151 -0.170151
114 -0.000865 -0.170115 -0.169959
115 -0.000398 0.070242 -0.202535
116 -0.001254 0.070277 -0.202692
117 -0.000325 0.069881 -0.201395
118 -0.000563 0.068500 -0.203699
119 0.000414 0.067365 -0.203103
120 -0.000054 0.070058 -0.202589
121 -0.000062 0.066698 -0.341860
122 -0.000317 0.066605 -0.339205
123 0.000017 0.067591 -0.336381
124 0.000251 0.067585 -0.336010
125 -0.000050 0.066059 -0.349779
126 0.000289 0.065295 -0.350559
127 -0.000013 -0.030164 -0.205314
128 -0.000011 -0.030636 -0.207648
129 0.000038 -0.030998 -0.210256
130 -0.000042 -0.031063 -0.209843
131 -0.000011 -0.029046 -0.197011
132 -0.000014 -0.029025 -0.196040
133 0.003552 -0.240266 -0.900067
----------------------------------------
Tot 0.037502 0.123894 -1.676892
----------------------------------------
Max 0.991600
Res 0.178958 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.991600 constrained
Stress-tensor-Voigt (kbar): -25.21 -23.45 -15.47 0.02 -0.03 0.01
(Free)E + p*V (eV/cell) -117905.9820
Target enthalpy (eV/cell) -117976.7084
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 6.738 1.858 -0.032 1.656 1.828 1.682 -0.076 -0.123 -0.083
0.006 0.006 0.004 0.006 0.007
2 6.770 1.843 -0.029 1.660 1.916 1.646 -0.081 -0.142 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.748 1.846 -0.026 1.636 1.918 1.635 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
4 6.774 1.845 -0.030 1.645 1.903 1.676 -0.079 -0.141 -0.076
0.007 0.007 0.004 0.006 0.007
5 6.747 1.846 -0.026 1.636 1.917 1.635 -0.075 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
6 6.774 1.845 -0.030 1.644 1.903 1.676 -0.079 -0.141 -0.076
0.007 0.007 0.004 0.006 0.007
7 6.758 1.842 -0.027 1.626 1.926 1.656 -0.077 -0.141 -0.076
0.007 0.006 0.004 0.006 0.007
8 6.754 1.844 -0.027 1.632 1.914 1.653 -0.077 -0.139 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.737 1.859 -0.032 1.656 1.824 1.683 -0.076 -0.122 -0.083
0.006 0.006 0.004 0.006 0.007
10 6.770 1.844 -0.029 1.660 1.916 1.646 -0.081 -0.142 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.755 1.845 -0.028 1.653 1.914 1.631 -0.075 -0.139 -0.077
0.007 0.006 0.004 0.006 0.007
12 6.762 1.852 -0.036 1.750 1.728 1.721 -0.100 -0.090 -0.094
0.008 0.006 0.007 0.004 0.006
25 6.817 1.859 -0.043 1.759 1.771 1.753 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.813 1.859 -0.043 1.756 1.769 1.753 -0.103 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
27 6.818 1.859 -0.044 1.760 1.772 1.753 -0.104 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
28 6.814 1.859 -0.043 1.756 1.770 1.753 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.821 1.859 -0.044 1.762 1.773 1.754 -0.104 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.823 1.858 -0.044 1.764 1.769 1.760 -0.105 -0.111 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.813 1.859 -0.043 1.758 1.770 1.750 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.835 1.859 -0.046 1.773 1.769 1.768 -0.109 -0.110 -0.106
0.007 0.009 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.758 1.770 1.750 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.836 1.859 -0.047 1.774 1.770 1.768 -0.109 -0.110 -0.107
0.007 0.009 0.006 0.008 0.007
35 6.811 1.859 -0.043 1.755 1.767 1.753 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.816 1.858 -0.043 1.756 1.775 1.752 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.822 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.041 1.768 1.754 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.823 1.854 -0.042 1.767 1.759 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.822 1.854 -0.042 1.768 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.823 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
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 1.856 -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 1.855 -0.042 1.765 1.763 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.824 1.855 -0.042 1.765 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.042 1.765 1.763 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.767 1.763 1.768 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.770 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 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.783 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 11.130 0.312 0.254 1.955 1.975 1.962 1.977 1.950 0.011
0.009 0.011 0.009 0.011 0.233 0.234 0.229
14 11.117 0.300 0.259 1.954 1.976 1.959 1.975 1.948 0.011
0.009 0.011 0.009 0.011 0.229 0.234 0.232
15 11.130 0.312 0.254 1.955 1.975 1.962 1.977 1.950 0.011
0.009 0.011 0.009 0.011 0.233 0.234 0.229
16 11.117 0.300 0.259 1.954 1.976 1.960 1.975 1.948 0.011
0.009 0.011 0.009 0.011 0.229 0.234 0.232
17 11.128 0.291 0.269 1.954 1.971 1.961 1.978 1.954 0.010
0.010 0.010 0.008 0.010 0.237 0.237 0.228
18 11.133 0.310 0.257 1.958 1.980 1.964 1.973 1.961 0.009
0.007 0.009 0.009 0.009 0.214 0.235 0.239
19 11.120 0.300 0.260 1.949 1.975 1.961 1.974 1.952 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
20 11.131 0.236 0.319 1.963 1.973 1.959 1.973 1.963 0.008
0.008 0.008 0.007 0.009 0.234 0.243 0.228
21 11.120 0.300 0.260 1.949 1.975 1.961 1.974 1.952 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
22 11.131 0.233 0.321 1.963 1.973 1.959 1.973 1.963 0.008
0.008 0.008 0.007 0.009 0.234 0.243 0.228
23 11.113 0.297 0.263 1.949 1.974 1.960 1.974 1.946 0.011
0.010 0.011 0.010 0.012 0.230 0.235 0.231
24 11.134 0.307 0.256 1.960 1.976 1.963 1.977 1.948 0.010
0.008 0.010 0.008 0.010 0.232 0.234 0.234
37 11.157 0.318 0.248 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.233
38 11.152 0.313 0.251 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.006 0.007 0.232 0.225 0.232
39 11.154 0.310 0.252 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.229 0.226 0.234
40 11.156 0.316 0.249 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
41 11.154 0.311 0.252 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.229 0.226 0.234
42 11.156 0.317 0.248 1.971 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.232 0.226 0.231
43 11.154 0.315 0.249 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.231 0.224 0.233
44 11.155 0.312 0.252 1.973 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.231 0.226 0.232
45 11.154 0.314 0.250 1.972 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.233
46 11.142 0.297 0.256 1.974 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.223 0.231
47 11.153 0.314 0.249 1.972 1.978 1.970 1.978 1.971 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
48 11.154 0.310 0.253 1.973 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.006 0.007 0.231 0.226 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 0.319 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 1.973 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 0.201 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 2.420 1.490 0.010 0.173 0.292 0.148 0.032 0.046 0.020
0.039 0.042 0.047 0.053 0.027
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0317
* Maximum dynamic memory allocated = 242 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.48058771 0.42271022 0.37393529 1 1 O
0.48619539 0.92073283 0.37252576 1 2 O
0.98451805 0.17028528 0.37274939 1 3 O
0.98196944 0.67257296 0.37345322 1 4 O
0.65086248 0.17033890 0.37283724 1 5 O
0.65333763 0.67256559 0.37352010 1 6 O
0.81765109 0.42139663 0.37244298 1 7 O
0.81765759 0.92109736 0.37232110 1 8 O
0.15493474 0.42285618 0.37405358 1 9 O
0.14925004 0.92071240 0.37259261 1 10 O
0.31774393 0.16907892 0.37294663 1 11 O
0.31757946 0.66214784 0.37842305 1 12 O
0.65089716 0.33715254 0.36406845 2 13 Zn
0.65144805 0.83741354 0.36393879 2 14 Zn
0.98448952 0.33720178 0.36410514 2 15 Zn
0.98397975 0.83747914 0.36396271 2 16 Zn
0.31772337 0.33418892 0.36339243 2 17 Zn
0.31769803 0.84559656 0.36331005 2 18 Zn
0.48464548 0.08751718 0.36380202 2 19 Zn
0.49734043 0.58526421 0.36069927 2 20 Zn
0.15083655 0.08744933 0.36383719 2 21 Zn
0.13806115 0.58520527 0.36064716 2 22 Zn
0.81763447 0.08772739 0.36384199 2 23 Zn
0.81762590 0.58843204 0.36385479 2 24 Zn
0.65045872 0.32934330 0.32114488 1 25 O
0.65087635 0.82866590 0.32106499 1 26 O
0.98500913 0.32954053 0.32118255 1 27 O
0.98456565 0.82881320 0.32109817 1 28 O
0.31765759 0.32940606 0.32102211 1 29 O
0.31767137 0.82715228 0.32144654 1 30 O
0.48428301 0.08110940 0.32064965 1 31 O
0.48306065 0.58167819 0.32056391 1 32 O
0.15126317 0.08103547 0.32068665 1 33 O
0.15245708 0.58160277 0.32056316 1 34 O
0.81759614 0.08095572 0.32069887 1 35 O
0.81764225 0.58104334 0.32068202 1 36 O
0.81771761 0.41265975 0.30912755 2 37 Zn
0.81770834 0.91278244 0.30912897 2 38 Zn
0.15107230 0.41244487 0.30897645 2 39 Zn
0.15096371 0.91291461 0.30912604 2 40 Zn
0.48435420 0.41242978 0.30898702 2 41 Zn
0.48443438 0.91289498 0.30913289 2 42 Zn
0.65107945 0.16279125 0.30767311 2 43 Zn
0.65150707 0.66302685 0.30755932 2 44 Zn
0.31769804 0.16275897 0.30766523 2 45 Zn
0.31769596 0.66294829 0.30722201 2 46 Zn
0.98436497 0.16281321 0.30785902 2 47 Zn
0.98390298 0.66306535 0.30772213 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
0.31624339 0.58060207 0.40742936 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 -9.1257 D
Electric field for dipole correction = 0.000000 0.000000 0.002522 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117978.0011 -117976.2309 -117976.3318 1.0040 -5.0387
Dipole moment in unit cell = 0.0000 0.0000 30.8664 D
Electric field for dipole correction = 0.000000 0.000000 -0.008532 Ry/Bohr/e
siesta: 2 -118135.3831 -117966.0256 -117966.0790 3.2738 -0.6619
Dipole moment in unit cell = 0.0000 0.0000 -8.3050 D
Electric field for dipole correction = 0.000000 0.000000 0.002296 Ry/Bohr/e
siesta: 3 -117977.4998 -117976.2366 -117976.3789 0.8845 -5.0608
Dipole moment in unit cell = 0.0000 0.0000 -6.6940 D
Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e
siesta: 4 -117976.9047 -117976.2080 -117976.2633 0.1169 -5.0471
Dipole moment in unit cell = 0.0000 0.0000 -7.0654 D
Electric field for dipole correction = 0.000000 0.000000 0.001953 Ry/Bohr/e
siesta: 5 -117976.9336 -117976.2228 -117976.3365 0.4216 -5.0352
Dipole moment in unit cell = 0.0000 0.0000 -7.0128 D
Electric field for dipole correction = 0.000000 0.000000 0.001938 Ry/Bohr/e
siesta: 6 -117976.9125 -117976.2228 -117976.3098 0.3493 -5.0328
Dipole moment in unit cell = 0.0000 0.0000 -7.0950 D
Electric field for dipole correction = 0.000000 0.000000 0.001961 Ry/Bohr/e
siesta: 7 -117976.8728 -117976.2429 -117976.3349 0.2623 -5.0075
Dipole moment in unit cell = 0.0000 0.0000 -6.9612 D
Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e
siesta: 8 -117976.8347 -117976.2561 -117976.3468 0.0932 -4.9935
Dipole moment in unit cell = 0.0000 0.0000 -6.8498 D
Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: 9 -117976.8219 -117976.2717 -117976.3724 0.0905 -4.9955
Dipole moment in unit cell = 0.0000 0.0000 -6.9782 D
Electric field for dipole correction = 0.000000 0.000000 0.001929 Ry/Bohr/e
siesta: 10 -117976.8257 -117976.3293 -117976.4318 0.1630 -4.9740
Dipole moment in unit cell = 0.0000 0.0000 -7.0270 D
Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e
siesta: 11 -117976.8394 -117976.3431 -117976.4301 0.2434 -4.9767
Dipole moment in unit cell = 0.0000 0.0000 -6.8986 D
Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e
siesta: 12 -117976.8181 -117976.3839 -117976.4647 0.1133 -4.9719
Dipole moment in unit cell = 0.0000 0.0000 -6.7955 D
Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e
siesta: 13 -117976.8081 -117976.4242 -117976.5138 0.0301 -4.9760
Dipole moment in unit cell = 0.0000 0.0000 -6.7848 D
Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e
siesta: 14 -117976.8102 -117976.4395 -117976.5365 0.0430 -4.9798
Dipole moment in unit cell = 0.0000 0.0000 -6.6203 D
Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e
siesta: 15 -117976.8074 -117976.5144 -117976.6083 0.0281 -5.0043
Dipole moment in unit cell = 0.0000 0.0000 -6.6158 D
Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e
siesta: 16 -117976.8064 -117976.5503 -117976.6472 0.0346 -5.0080
Dipole moment in unit cell = 0.0000 0.0000 -6.6599 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 17 -117976.8026 -117976.5988 -117976.6958 0.0125 -5.0025
Dipole moment in unit cell = 0.0000 0.0000 -6.6445 D
Electric field for dipole correction = 0.000000 0.000000 0.001837 Ry/Bohr/e
siesta: 18 -117976.8011 -117976.6324 -117976.7297 0.0227 -5.0077
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: 19 -117976.7987 -117976.6757 -117976.7730 0.0082 -5.0017
Dipole moment in unit cell = 0.0000 0.0000 -6.6949 D
Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e
siesta: 20 -117976.7975 -117976.6885 -117976.7861 0.0089 -5.0011
Dipole moment in unit cell = 0.0000 0.0000 -6.7235 D
Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e
siesta: 21 -117976.7975 -117976.7229 -117976.8209 0.0050 -4.9993
Dipole moment in unit cell = 0.0000 0.0000 -6.7129 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 22 -117976.7972 -117976.7336 -117976.8308 0.0028 -4.9999
Dipole moment in unit cell = 0.0000 0.0000 -6.7222 D
Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e
siesta: 23 -117976.7972 -117976.7390 -117976.8364 0.0027 -4.9997
Dipole moment in unit cell = 0.0000 0.0000 -6.7170 D
Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e
siesta: 24 -117976.7968 -117976.7487 -117976.8460 0.0027 -5.0022
Dipole moment in unit cell = 0.0000 0.0000 -6.7194 D
Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e
siesta: 25 -117976.7968 -117976.7493 -117976.8469 0.0025 -5.0021
Dipole moment in unit cell = 0.0000 0.0000 -6.7185 D
Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e
siesta: 26 -117976.7966 -117976.7570 -117976.8547 0.0015 -5.0020
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: 27 -117976.7967 -117976.7670 -117976.8646 0.0014 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.7108 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 28 -117976.7967 -117976.7744 -117976.8720 0.0011 -5.0030
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: 29 -117976.7968 -117976.7754 -117976.8731 0.0007 -5.0031
Dipole moment in unit cell = 0.0000 0.0000 -6.7090 D
Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e
siesta: 30 -117976.7968 -117976.7762 -117976.8738 0.0007 -5.0029
Dipole moment in unit cell = 0.0000 0.0000 -6.7124 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 31 -117976.7967 -117976.7820 -117976.8796 0.0006 -5.0025
Dipole moment in unit cell = 0.0000 0.0000 -6.7123 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 32 -117976.7967 -117976.7843 -117976.8819 0.0007 -5.0025
Dipole moment in unit cell = 0.0000 0.0000 -6.7124 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 33 -117976.7966 -117976.7858 -117976.8834 0.0006 -5.0026
Dipole moment in unit cell = 0.0000 0.0000 -6.7128 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 34 -117976.7967 -117976.7874 -117976.8850 0.0005 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.7120 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 35 -117976.7966 -117976.7883 -117976.8859 0.0004 -5.0026
Dipole moment in unit cell = 0.0000 0.0000 -6.7129 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: E_KS(eV) = -117976.7887
siesta: Atomic forces (eV/Ang):
1 -0.067649 0.221422 0.612059
2 -0.083529 -0.008569 0.208582
3 -0.029408 0.075153 0.119696
4 0.301658 -0.219521 0.352127
5 0.031628 0.069645 0.126129
6 -0.286354 -0.206852 0.347574
7 0.004617 -0.048696 0.090974
8 0.003593 0.045625 0.087969
9 0.074818 0.221176 0.613098
10 0.083924 -0.011698 0.212777
11 -0.002612 -0.029299 0.172910
12 0.020240 1.338355 -1.673706
13 -0.066551 0.080901 0.172412
14 0.104168 0.111455 0.005546
15 0.073953 0.086412 0.181137
16 -0.106656 0.116094 0.007711
17 -0.005846 0.004624 0.104556
18 -0.002081 -0.371315 0.356023
19 0.021859 0.029653 0.016947
20 -0.119636 0.347531 0.492662
21 -0.016429 0.032699 0.012196
22 0.101296 0.351202 0.479342
23 -0.001083 0.055672 0.022352
24 -0.002553 -0.126577 0.044376
25 -0.038150 0.047826 0.217370
26 -0.021250 -0.020700 0.102264
27 0.037151 0.046872 0.230284
28 0.019313 -0.016310 0.108540
29 0.003644 0.033320 0.112467
30 0.001765 -0.030630 0.224181
31 -0.008067 -0.024709 0.094669
32 0.027310 -0.038848 -0.413182
33 0.011808 -0.027642 0.104127
34 -0.024649 -0.041593 -0.420371
35 -0.003585 -0.001407 0.105665
36 -0.009681 -0.019810 0.130165
37 -0.004379 -0.020275 0.001415
38 -0.000814 -0.011245 -0.004118
39 0.000643 -0.073145 -0.182957
40 0.011561 -0.019698 -0.028353
41 -0.002310 -0.064823 -0.167314
42 -0.008767 -0.017277 -0.021067
43 -0.012920 0.032393 -0.004953
44 0.084064 0.054554 -0.127559
45 0.002102 0.019785 -0.037518
46 0.008730 0.113813 -0.165821
47 0.006044 0.025409 -0.005135
48 -0.092939 0.056168 -0.155968
49 -0.002161 0.004560 -0.023375
50 -0.002831 -0.015717 -0.033366
51 0.008880 0.043279 -0.040342
52 0.026601 -0.023202 -0.002845
53 -0.006473 0.041193 -0.040532
54 -0.022729 -0.030553 -0.005468
55 -0.001126 0.015970 -0.023155
56 -0.027482 -0.004261 -0.014555
57 -0.005568 0.011121 -0.074970
58 0.023135 -0.015623 -0.067747
59 0.000026 0.019786 -0.044314
60 0.001256 0.005450 -0.138360
61 -0.007108 -0.002767 0.063746
62 -0.003101 -0.032446 0.051076
63 0.003823 0.000077 0.058656
64 0.024576 -0.030179 0.002367
65 0.011958 -0.002585 0.066364
66 -0.014376 -0.030546 0.012925
67 -0.003358 -0.022721 -0.049030
68 -0.002293 0.036779 -0.073920
69 -0.007118 -0.017415 -0.034864
70 -0.003287 0.014722 -0.040370
71 0.014150 -0.010417 -0.044755
72 0.008358 0.024200 -0.048396
73 0.000708 0.006291 -0.045382
74 -0.001343 0.014917 -0.037369
75 0.002728 0.006453 -0.042437
76 0.000910 0.015660 -0.028379
77 0.001033 0.005777 -0.047987
78 0.005399 0.013547 -0.038883
79 0.000706 0.001616 -0.006721
80 0.000708 -0.008983 0.002847
81 0.001307 -0.000601 -0.011549
82 0.000152 -0.004737 -0.000758
83 0.000669 -0.001112 -0.004805
84 0.000633 -0.007492 0.007133
85 0.001626 0.036183 0.095159
86 0.000383 0.032917 0.090553
87 -0.002466 0.042137 0.102417
88 -0.004112 0.033035 0.090900
89 -0.001273 0.034314 0.101110
90 0.000761 0.032227 0.095491
91 0.000464 -0.018008 -0.091082
92 -0.001062 -0.014960 -0.101848
93 0.000916 -0.019048 -0.096102
94 0.001377 -0.018308 -0.102583
95 -0.002302 -0.020814 -0.099561
96 -0.000837 -0.010129 -0.099077
97 0.000325 0.021349 0.152966
98 0.001126 0.021756 0.155961
99 -0.000496 0.021941 0.154339
100 0.000380 0.022294 0.155433
101 0.000674 0.020822 0.154246
102 0.000142 0.021700 0.156005
103 0.002015 -0.016816 0.014004
104 0.002057 -0.018611 0.015546
105 -0.001005 -0.016210 0.012132
106 -0.000842 -0.018175 0.013241
107 -0.000630 -0.015188 0.013100
108 -0.000067 -0.017430 0.016667
109 -0.000339 -0.169716 -0.168751
110 0.000376 -0.169998 -0.170142
111 0.000240 -0.168791 -0.168972
112 -0.000443 -0.169428 -0.169629
113 -0.000973 -0.168002 -0.170239
114 -0.000859 -0.169782 -0.169984
115 -0.000350 0.070290 -0.202379
116 -0.001195 0.070204 -0.202759
117 -0.000373 0.069922 -0.201239
118 -0.000614 0.068427 -0.203767
119 0.000418 0.067286 -0.202773
120 -0.000054 0.069910 -0.202430
121 -0.000047 0.066633 -0.342085
122 -0.000267 0.066593 -0.339443
123 0.000019 0.067564 -0.336584
124 0.000244 0.067635 -0.336236
125 -0.000078 0.066000 -0.349996
126 0.000246 0.065286 -0.350793
127 -0.000011 -0.030150 -0.205192
128 -0.000004 -0.030593 -0.207542
129 0.000038 -0.030968 -0.210111
130 -0.000043 -0.030986 -0.209718
131 -0.000013 -0.029032 -0.196889
132 -0.000021 -0.028981 -0.195932
133 -0.020437 -1.857960 1.107276
----------------------------------------
Tot 0.017965 0.085503 -1.344527
----------------------------------------
Max 1.857960
Res 0.192358 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.857960 constrained
Stress-tensor-Voigt (kbar): -23.77 -22.97 -16.21 0.01 0.78 0.00
(Free)E + p*V (eV/cell) -117907.4625
Target enthalpy (eV/cell) -117976.8864
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 6.732 1.862 -0.033 1.657 1.810 1.685 -0.077 -0.119 -0.082
0.006 0.006 0.004 0.006 0.007
2 6.766 1.845 -0.029 1.658 1.916 1.641 -0.080 -0.142 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.744 1.846 -0.026 1.634 1.917 1.633 -0.075 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.764 1.850 -0.030 1.636 1.897 1.676 -0.076 -0.141 -0.079
0.007 0.007 0.004 0.006 0.007
5 6.743 1.847 -0.026 1.634 1.916 1.633 -0.075 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.763 1.850 -0.030 1.636 1.897 1.676 -0.076 -0.141 -0.079
0.007 0.007 0.004 0.006 0.007
7 6.749 1.844 -0.026 1.620 1.918 1.656 -0.075 -0.140 -0.077
0.007 0.006 0.004 0.006 0.007
8 6.746 1.846 -0.026 1.623 1.913 1.652 -0.076 -0.138 -0.077
0.007 0.006 0.004 0.006 0.007
9 6.730 1.863 -0.033 1.657 1.806 1.686 -0.077 -0.118 -0.082
0.006 0.006 0.004 0.006 0.007
10 6.766 1.845 -0.029 1.659 1.916 1.641 -0.080 -0.142 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.749 1.847 -0.027 1.656 1.907 1.626 -0.077 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
12 6.825 1.869 -0.049 1.783 1.774 1.729 -0.108 -0.111 -0.094
0.008 0.006 0.008 0.004 0.006
25 6.815 1.858 -0.043 1.759 1.769 1.752 -0.104 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.814 1.859 -0.043 1.755 1.771 1.752 -0.102 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.815 1.858 -0.043 1.760 1.769 1.752 -0.104 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
28 6.814 1.859 -0.043 1.755 1.772 1.753 -0.102 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.823 1.858 -0.044 1.763 1.775 1.754 -0.105 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.824 1.858 -0.044 1.765 1.766 1.764 -0.105 -0.110 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.812 1.859 -0.043 1.757 1.769 1.750 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.842 1.859 -0.048 1.779 1.767 1.773 -0.110 -0.108 -0.108
0.007 0.009 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.758 1.769 1.750 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.843 1.859 -0.048 1.780 1.767 1.774 -0.110 -0.108 -0.108
0.007 0.009 0.006 0.008 0.007
35 6.811 1.859 -0.043 1.755 1.767 1.752 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.814 1.858 -0.043 1.755 1.774 1.750 -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 1.758 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 1.768 1.754 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.826 1.854 -0.042 1.768 1.761 1.766 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
52 6.823 1.854 -0.042 1.769 1.757 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.826 1.854 -0.042 1.768 1.761 1.766 -0.105 -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 6.824 1.856 -0.043 1.765 1.762 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 1.766 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 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
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 6.831 1.855 -0.043 1.769 1.765 1.770 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.137 0.320 0.250 1.956 1.975 1.963 1.977 1.951 0.010
0.009 0.010 0.009 0.010 0.234 0.233 0.229
14 11.116 0.295 0.263 1.952 1.975 1.960 1.975 1.946 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.233
15 11.138 0.321 0.249 1.956 1.975 1.963 1.977 1.951 0.010
0.009 0.010 0.009 0.010 0.234 0.233 0.229
16 11.116 0.295 0.263 1.952 1.975 1.960 1.975 1.946 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.233
17 11.139 0.300 0.264 1.958 1.971 1.964 1.978 1.956 0.010
0.009 0.010 0.008 0.010 0.238 0.236 0.228
18 11.150 0.333 0.245 1.962 1.980 1.967 1.974 1.965 0.008
0.006 0.009 0.008 0.009 0.208 0.233 0.241
19 11.121 0.300 0.261 1.948 1.975 1.961 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.232
20 11.155 0.273 0.298 1.969 1.974 1.963 1.974 1.969 0.007
0.008 0.008 0.007 0.007 0.235 0.240 0.224
21 11.121 0.300 0.261 1.948 1.975 1.961 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.232
22 11.156 0.271 0.300 1.969 1.974 1.963 1.974 1.969 0.007
0.008 0.008 0.007 0.007 0.235 0.240 0.225
23 11.114 0.299 0.262 1.949 1.974 1.960 1.974 1.945 0.012
0.010 0.012 0.010 0.012 0.230 0.235 0.231
24 11.134 0.303 0.261 1.957 1.974 1.962 1.976 1.947 0.010
0.009 0.011 0.008 0.010 0.232 0.236 0.237
37 11.159 0.322 0.245 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.233
38 11.154 0.316 0.249 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.005 0.007 0.232 0.226 0.232
39 11.154 0.307 0.254 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.228 0.228 0.234
40 11.159 0.320 0.246 1.971 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.230
41 11.155 0.308 0.253 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.228 0.228 0.234
42 11.159 0.321 0.246 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.230
43 11.156 0.319 0.247 1.972 1.978 1.970 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.234
44 11.156 0.310 0.252 1.974 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.231
45 11.155 0.316 0.248 1.972 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.234
46 11.140 0.289 0.260 1.974 1.979 1.971 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.230
47 11.155 0.318 0.247 1.972 1.978 1.970 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.233
48 11.155 0.308 0.253 1.974 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.231
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.165 0.318 0.245 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 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 11.165 0.319 0.245 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 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 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
69 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
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 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 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 2.289 1.319 0.015 0.183 0.277 0.164 0.037 0.044 0.027
0.047 0.039 0.052 0.055 0.031
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 247 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.48082657 0.42282879 0.37362886 1 1 O
0.48562431 0.92055900 0.37238270 1 2 O
0.98446120 0.17033364 0.37265626 1 3 O
0.98302504 0.67191898 0.37323316 1 4 O
0.65093733 0.17038205 0.37274535 1 5 O
0.65232936 0.67192622 0.37330487 1 6 O
0.81765640 0.42116616 0.37232435 1 7 O
0.81765589 0.92101327 0.37221842 1 8 O
0.15467935 0.42294352 0.37373870 1 9 O
0.14981571 0.92053431 0.37244917 1 10 O
0.31773828 0.16948022 0.37283084 1 11 O
0.31759159 0.66285475 0.37784910 1 12 O
0.65138608 0.33699544 0.36401739 2 13 Zn
0.65148965 0.83746764 0.36391210 2 14 Zn
0.98398005 0.33705349 0.36405215 2 15 Zn
0.98392787 0.83755130 0.36393649 2 16 Zn
0.31772875 0.33413318 0.36340955 2 17 Zn
0.31769546 0.84573220 0.36329953 2 18 Zn
0.48455973 0.08753000 0.36377773 2 19 Zn
0.49741991 0.58533575 0.36093782 2 20 Zn
0.15093231 0.08747211 0.36381225 2 21 Zn
0.13796939 0.58530556 0.36088380 2 22 Zn
0.81761948 0.08776961 0.36382385 2 23 Zn
0.81760943 0.58838579 0.36381380 2 24 Zn
0.65055153 0.32927589 0.32111138 1 25 O
0.65092118 0.82874933 0.32105299 1 26 O
0.98491039 0.32947375 0.32114874 1 27 O
0.98451907 0.82889361 0.32108700 1 28 O
0.31766611 0.32933826 0.32101966 1 29 O
0.31767909 0.82738063 0.32139696 1 30 O
0.48432087 0.08113900 0.32064472 1 31 O
0.48320814 0.58169284 0.32066209 1 32 O
0.15124276 0.08105969 0.32068206 1 33 O
0.15232347 0.58161771 0.32067160 1 34 O
0.81758627 0.08095546 0.32069384 1 35 O
0.81763199 0.58108944 0.32067075 1 36 O
0.81772329 0.41263520 0.30913965 2 37 Zn
0.81771437 0.91279159 0.30913935 2 38 Zn
0.15105460 0.41249297 0.30902004 2 39 Zn
0.15099865 0.91291567 0.30914060 2 40 Zn
0.48436885 0.41246660 0.30902999 2 41 Zn
0.48440438 0.91289061 0.30914734 2 42 Zn
0.65106203 0.16279446 0.30768028 2 43 Zn
0.65140154 0.66289029 0.30759884 2 44 Zn
0.31769582 0.16279238 0.30767840 2 45 Zn
0.31768534 0.66286631 0.30727999 2 46 Zn
0.98437598 0.16283870 0.30786915 2 47 Zn
0.98401541 0.66295509 0.30776308 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
0.31622252 0.58070669 0.40776505 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 -5.8087 D
Electric field for dipole correction = 0.000000 0.000000 0.001606 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.0217 -117976.9114 -117977.0090 0.4082 -4.9876
Dipole moment in unit cell = 0.0000 0.0000 -45.7407 D
Electric field for dipole correction = 0.000000 0.000000 0.012643 Ry/Bohr/e
siesta: 2 -118258.1714 -117969.0114 -117969.1095 4.8106 -3.2086
Dipole moment in unit cell = 0.0000 0.0000 -6.2302 D
Electric field for dipole correction = 0.000000 0.000000 0.001722 Ry/Bohr/e
siesta: 3 -117976.8983 -117976.8878 -117976.9860 0.3506 -4.9813
Dipole moment in unit cell = 0.0000 0.0000 -6.6099 D
Electric field for dipole correction = 0.000000 0.000000 0.001827 Ry/Bohr/e
siesta: 4 -117976.8379 -117976.8605 -117976.9634 0.1783 -4.9735
Dipole moment in unit cell = 0.0000 0.0000 -6.6858 D
Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e
siesta: 5 -117976.8329 -117976.8525 -117976.9538 0.0952 -4.9760
Dipole moment in unit cell = 0.0000 0.0000 -6.5995 D
Electric field for dipole correction = 0.000000 0.000000 0.001824 Ry/Bohr/e
siesta: 6 -117976.8251 -117976.8518 -117976.9498 0.0834 -4.9953
Dipole moment in unit cell = 0.0000 0.0000 -6.6017 D
Electric field for dipole correction = 0.000000 0.000000 0.001825 Ry/Bohr/e
siesta: 7 -117976.8234 -117976.8417 -117976.9409 0.0580 -5.0116
Dipole moment in unit cell = 0.0000 0.0000 -6.6344 D
Electric field for dipole correction = 0.000000 0.000000 0.001834 Ry/Bohr/e
siesta: 8 -117976.8206 -117976.8330 -117976.9303 0.0533 -5.0137
Dipole moment in unit cell = 0.0000 0.0000 -6.6910 D
Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e
siesta: 9 -117976.8175 -117976.8235 -117976.9215 0.0490 -5.0080
Dipole moment in unit cell = 0.0000 0.0000 -6.6786 D
Electric field for dipole correction = 0.000000 0.000000 0.001846 Ry/Bohr/e
siesta: 10 -117976.8192 -117976.8059 -117976.9052 0.0368 -5.0180
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: 11 -117976.8177 -117976.7919 -117976.8904 0.0289 -5.0140
Dipole moment in unit cell = 0.0000 0.0000 -6.7728 D
Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e
siesta: 12 -117976.8164 -117976.7657 -117976.8656 0.0152 -5.0006
Dipole moment in unit cell = 0.0000 0.0000 -6.7754 D
Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e
siesta: 13 -117976.8167 -117976.7581 -117976.8576 0.0141 -4.9992
Dipole moment in unit cell = 0.0000 0.0000 -6.7526 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 14 -117976.8165 -117976.7573 -117976.8568 0.0064 -5.0010
Dipole moment in unit cell = 0.0000 0.0000 -6.7461 D
Electric field for dipole correction = 0.000000 0.000000 0.001865 Ry/Bohr/e
siesta: 15 -117976.8163 -117976.7574 -117976.8564 0.0051 -5.0020
Dipole moment in unit cell = 0.0000 0.0000 -6.7069 D
Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e
siesta: 16 -117976.8161 -117976.7660 -117976.8651 0.0022 -5.0048
Dipole moment in unit cell = 0.0000 0.0000 -6.7084 D
Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e
siesta: 17 -117976.8162 -117976.7662 -117976.8651 0.0021 -5.0045
Dipole moment in unit cell = 0.0000 0.0000 -6.7032 D
Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e
siesta: 18 -117976.8160 -117976.7731 -117976.8719 0.0021 -5.0046
Dipole moment in unit cell = 0.0000 0.0000 -6.7088 D
Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e
siesta: 19 -117976.8161 -117976.7738 -117976.8728 0.0019 -5.0038
Dipole moment in unit cell = 0.0000 0.0000 -6.7137 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: 20 -117976.8159 -117976.7852 -117976.8840 0.0012 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.7159 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: 21 -117976.8158 -117976.7863 -117976.8851 0.0010 -5.0024
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: 22 -117976.8158 -117976.7872 -117976.8860 0.0008 -5.0025
Dipole moment in unit cell = 0.0000 0.0000 -6.7169 D
Electric field for dipole correction = 0.000000 0.000000 0.001857 Ry/Bohr/e
siesta: 23 -117976.8159 -117976.7901 -117976.8889 0.0014 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.7159 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: 24 -117976.8159 -117976.7955 -117976.8943 0.0006 -5.0025
Dipole moment in unit cell = 0.0000 0.0000 -6.7161 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: 25 -117976.8159 -117976.7972 -117976.8960 0.0005 -5.0023
Dipole moment in unit cell = 0.0000 0.0000 -6.7135 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: 26 -117976.8159 -117976.8023 -117976.9012 0.0004 -5.0024
Dipole moment in unit cell = 0.0000 0.0000 -6.7132 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: E_KS(eV) = -117976.8028
siesta: Atomic forces (eV/Ang):
1 -0.043391 0.079743 0.660638
2 0.061575 0.050676 0.234162
3 -0.009041 0.042282 0.130869
4 0.000520 -0.009825 0.413393
5 0.004793 0.039377 0.136735
6 0.001089 -0.004809 0.412390
7 0.001493 0.022530 0.127083
8 0.003249 0.052875 0.117927
9 0.051698 0.089102 0.664408
10 -0.060839 0.049562 0.236120
11 -0.000147 -0.116249 0.191601
12 0.012611 0.761968 -0.780699
13 -0.185152 0.115371 0.158148
14 0.056689 0.055209 0.016933
15 0.194064 0.115833 0.162121
16 -0.059389 0.055111 0.016782
17 -0.007155 0.079674 0.077904
18 -0.001579 -0.494762 0.309483
19 0.033922 0.026195 0.021455
20 -0.327280 0.302251 0.327624
21 -0.032765 0.025731 0.016539
22 0.316429 0.290919 0.338812
23 0.003418 0.028568 0.015824
24 0.004835 -0.090242 0.061354
25 -0.041719 0.048044 0.204105
26 -0.023941 -0.035742 0.097330
27 0.042501 0.048959 0.216036
28 0.023511 -0.028890 0.104134
29 0.001719 0.036888 0.095472
30 0.000631 -0.053970 0.204466
31 -0.014437 -0.026210 0.088006
32 0.005605 -0.044722 -0.414535
33 0.013855 -0.027406 0.096309
34 -0.005666 -0.047794 -0.428449
35 -0.001625 0.000798 0.096902
36 -0.006612 -0.028507 0.122367
37 -0.004026 0.000491 -0.016651
38 -0.002043 -0.007867 -0.015666
39 0.005557 -0.053368 -0.174728
40 0.003025 -0.016442 -0.041279
41 -0.002599 -0.044143 -0.159819
42 -0.000484 -0.012387 -0.033838
43 -0.003713 0.025937 -0.012296
44 0.082184 0.087479 -0.137523
45 0.003161 0.013613 -0.043517
46 0.011275 0.108946 -0.154132
47 0.001482 0.014274 -0.011632
48 -0.084891 0.073238 -0.165151
49 -0.002104 0.005137 -0.023942
50 -0.002785 -0.014180 -0.033007
51 0.008853 0.042593 -0.027873
52 0.024042 -0.020923 -0.003347
53 -0.006494 0.040253 -0.028906
54 -0.020186 -0.028098 -0.006150
55 -0.000999 0.014285 -0.024868
56 -0.027204 -0.004082 -0.004980
57 -0.005675 0.009392 -0.075657
58 0.023087 -0.015622 -0.057093
59 0.000057 0.018192 -0.042239
60 0.001031 0.002974 -0.117611
61 -0.007001 -0.002693 0.066396
62 -0.003199 -0.031035 0.056034
63 0.004034 -0.000487 0.061049
64 0.024017 -0.029154 0.007719
65 0.011619 -0.003069 0.068857
66 -0.013732 -0.029443 0.017900
67 -0.003213 -0.021000 -0.045027
68 -0.002244 0.034985 -0.067787
69 -0.006716 -0.016583 -0.030887
70 -0.002696 0.012724 -0.036193
71 0.013617 -0.009437 -0.040642
72 0.007743 0.022036 -0.044050
73 0.000694 0.006530 -0.046065
74 -0.001334 0.014700 -0.038755
75 0.002652 0.006778 -0.043018
76 0.000906 0.015460 -0.029541
77 0.001084 0.006114 -0.048557
78 0.005355 0.013326 -0.039993
79 0.000702 0.001365 -0.007247
80 0.000709 -0.008750 0.002152
81 0.001312 -0.000803 -0.012246
82 0.000085 -0.004513 -0.001755
83 0.000664 -0.001331 -0.005517
84 0.000714 -0.007226 0.006096
85 0.001574 0.036005 0.095088
86 0.000245 0.033038 0.090790
87 -0.002464 0.041811 0.102109
88 -0.004097 0.032965 0.091012
89 -0.001218 0.034141 0.101020
90 0.000883 0.032353 0.095763
91 0.000409 -0.017801 -0.091425
92 -0.001181 -0.015132 -0.102090
93 0.000905 -0.018647 -0.096285
94 0.001364 -0.018386 -0.102804
95 -0.002243 -0.020594 -0.099885
96 -0.000712 -0.010307 -0.099317
97 0.000323 0.021371 0.153574
98 0.001121 0.021818 0.156590
99 -0.000482 0.021942 0.154887
100 0.000384 0.022327 0.155967
101 0.000668 0.020828 0.154788
102 0.000118 0.021755 0.156522
103 0.002033 -0.016805 0.014441
104 0.002038 -0.018527 0.015907
105 -0.001027 -0.016213 0.012637
106 -0.000867 -0.018119 0.013687
107 -0.000615 -0.015174 0.013595
108 -0.000054 -0.017401 0.017120
109 -0.000316 -0.169555 -0.169040
110 0.000400 -0.169901 -0.170459
111 0.000219 -0.168632 -0.169256
112 -0.000464 -0.169332 -0.169944
113 -0.000977 -0.167899 -0.170499
114 -0.000860 -0.169718 -0.170262
115 -0.000354 0.070104 -0.202778
116 -0.001210 0.070060 -0.203090
117 -0.000372 0.069739 -0.201637
118 -0.000601 0.068285 -0.204098
119 0.000413 0.067133 -0.203206
120 -0.000055 0.069788 -0.202809
121 -0.000033 0.066683 -0.341356
122 -0.000296 0.066647 -0.338699
123 0.000016 0.067634 -0.335851
124 0.000270 0.067681 -0.335497
125 -0.000085 0.066059 -0.349273
126 0.000263 0.065328 -0.350054
127 -0.000012 -0.030211 -0.205688
128 -0.000007 -0.030673 -0.208027
129 0.000038 -0.031032 -0.210612
130 -0.000043 -0.031072 -0.210210
131 -0.000011 -0.029093 -0.197386
132 -0.000017 -0.029061 -0.196419
133 -0.011721 -1.248471 0.341818
----------------------------------------
Tot 0.031081 0.124467 -1.283878
----------------------------------------
Max 1.248471
Res 0.143430 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.248471 constrained
Stress-tensor-Voigt (kbar): -24.16 -23.04 -15.90 0.01 0.51 0.01
(Free)E + p*V (eV/cell) -117907.3097
Target enthalpy (eV/cell) -117976.9016
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 1.861 -0.033 1.657 1.814 1.685 -0.077 -0.120 -0.082
0.006 0.006 0.004 0.006 0.007
2 6.767 1.844 -0.029 1.659 1.916 1.643 -0.080 -0.142 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.745 1.846 -0.026 1.635 1.917 1.634 -0.075 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.767 1.848 -0.030 1.639 1.899 1.677 -0.077 -0.141 -0.078
0.007 0.007 0.004 0.006 0.007
5 6.745 1.846 -0.026 1.634 1.916 1.633 -0.075 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.767 1.849 -0.030 1.638 1.899 1.677 -0.077 -0.141 -0.078
0.007 0.007 0.004 0.006 0.007
7 6.752 1.843 -0.026 1.621 1.920 1.656 -0.076 -0.140 -0.077
0.007 0.006 0.004 0.006 0.007
8 6.748 1.845 -0.026 1.625 1.913 1.652 -0.076 -0.138 -0.077
0.007 0.006 0.004 0.006 0.007
9 6.732 1.861 -0.033 1.657 1.811 1.685 -0.077 -0.119 -0.082
0.006 0.006 0.004 0.006 0.007
10 6.767 1.845 -0.029 1.659 1.916 1.643 -0.080 -0.142 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.751 1.846 -0.027 1.656 1.909 1.627 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
12 6.804 1.863 -0.045 1.773 1.759 1.727 -0.106 -0.105 -0.094
0.008 0.006 0.007 0.004 0.006
25 6.816 1.858 -0.043 1.759 1.770 1.752 -0.104 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
26 6.813 1.859 -0.043 1.755 1.771 1.753 -0.102 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.816 1.858 -0.043 1.760 1.770 1.752 -0.104 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
28 6.814 1.859 -0.043 1.755 1.771 1.753 -0.102 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.822 1.858 -0.044 1.763 1.774 1.754 -0.105 -0.113 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.824 1.858 -0.044 1.765 1.767 1.763 -0.105 -0.111 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.813 1.859 -0.043 1.758 1.769 1.750 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.840 1.859 -0.048 1.777 1.768 1.772 -0.110 -0.108 -0.108
0.007 0.009 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.758 1.770 1.750 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.841 1.859 -0.048 1.778 1.768 1.772 -0.110 -0.108 -0.108
0.007 0.009 0.006 0.008 0.007
35 6.811 1.859 -0.043 1.755 1.767 1.752 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.814 1.858 -0.043 1.755 1.774 1.751 -0.103 -0.113 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.822 1.854 -0.042 1.767 1.758 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.821 1.855 -0.042 1.768 1.754 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.825 1.854 -0.042 1.768 1.760 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.822 1.854 -0.042 1.768 1.757 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 1.768 1.760 1.766 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
54 6.823 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 1.856 -0.043 1.765 1.762 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.826 1.855 -0.043 1.765 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.042 1.765 1.761 1.766 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.825 1.855 -0.042 1.765 1.762 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 1.763 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.768 1.765 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.829 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 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 1.771 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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.135 0.318 0.251 1.956 1.975 1.963 1.977 1.950 0.010
0.009 0.011 0.009 0.010 0.233 0.233 0.229
14 11.116 0.296 0.262 1.953 1.975 1.960 1.975 1.946 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.233
15 11.135 0.319 0.251 1.956 1.975 1.963 1.977 1.951 0.010
0.009 0.010 0.009 0.010 0.234 0.233 0.229
16 11.116 0.296 0.262 1.953 1.975 1.960 1.975 1.946 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.233
17 11.136 0.297 0.266 1.957 1.971 1.963 1.978 1.956 0.010
0.009 0.010 0.008 0.010 0.238 0.237 0.228
18 11.145 0.327 0.248 1.961 1.980 1.966 1.973 1.964 0.008
0.006 0.009 0.009 0.009 0.210 0.234 0.241
19 11.120 0.300 0.261 1.949 1.975 1.961 1.974 1.952 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.232
20 11.149 0.262 0.304 1.968 1.974 1.962 1.974 1.967 0.007
0.008 0.008 0.007 0.008 0.235 0.241 0.225
21 11.120 0.300 0.261 1.948 1.975 1.961 1.974 1.952 0.011
0.009 0.011 0.009 0.011 0.232 0.235 0.232
22 11.149 0.260 0.306 1.968 1.974 1.962 1.974 1.968 0.007
0.008 0.008 0.007 0.008 0.235 0.241 0.226
23 11.114 0.298 0.263 1.949 1.974 1.960 1.974 1.946 0.012
0.010 0.012 0.010 0.012 0.230 0.235 0.231
24 11.134 0.304 0.260 1.958 1.974 1.962 1.977 1.948 0.010
0.009 0.010 0.008 0.010 0.232 0.236 0.236
37 11.159 0.321 0.246 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.226 0.233
38 11.154 0.315 0.249 1.971 1.979 1.970 1.979 1.970 0.007
0.005 0.007 0.006 0.007 0.232 0.225 0.232
39 11.154 0.308 0.253 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.228 0.227 0.234
40 11.158 0.319 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 0.231
41 11.154 0.309 0.253 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.228 0.227 0.234
42 11.158 0.320 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 0.231
43 11.155 0.318 0.247 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.008 0.006 0.007 0.231 0.224 0.234
44 11.156 0.311 0.252 1.974 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.231
45 11.155 0.316 0.249 1.972 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.234
46 11.141 0.292 0.259 1.974 1.979 1.971 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.231
47 11.154 0.317 0.248 1.972 1.978 1.970 1.978 1.972 0.006
0.006 0.007 0.006 0.007 0.231 0.224 0.233
48 11.155 0.309 0.253 1.974 1.979 1.971 1.978 1.971 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.231
61 11.166 0.321 0.243 1.975 1.979 1.972 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.165 0.319 0.245 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 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 0.319 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 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 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
69 11.171 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
70 11.170 0.338 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
71 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.337 0.234 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.006 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.329 1.368 0.013 0.180 0.282 0.159 0.036 0.046 0.025
0.044 0.040 0.051 0.054 0.030
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0229
* Maximum dynamic memory allocated = 251 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.48034329 0.42304345 0.37463879 1 1 O
0.48656819 0.92097245 0.37277896 1 2 O
0.98447904 0.17046359 0.37289238 1 3 O
0.98185399 0.67260341 0.37389659 1 4 O
0.65087816 0.17050517 0.37298602 1 5 O
0.65345586 0.67261620 0.37396192 1 6 O
0.81765798 0.42152030 0.37258498 1 7 O
0.81767408 0.92133650 0.37245205 1 8 O
0.15522268 0.42323357 0.37476184 1 9 O
0.14888154 0.92094766 0.37284784 1 10 O
0.31774382 0.16852893 0.37315367 1 11 O
0.31764137 0.66537954 0.37769639 1 12 O
0.64991354 0.33767140 0.36423436 2 13 Zn
0.65172781 0.83764737 0.36395893 2 14 Zn
0.98552014 0.33772166 0.36427530 2 15 Zn
0.98368759 0.83771053 0.36398264 2 16 Zn
0.31768687 0.33454134 0.36346944 2 17 Zn
0.31769040 0.84343164 0.36362474 2 18 Zn
0.48482526 0.08762956 0.36382648 2 19 Zn
0.49568952 0.58656949 0.36100448 2 20 Zn
0.15066146 0.08755858 0.36385673 2 21 Zn
0.13965899 0.58645809 0.36096391 2 22 Zn
0.81765330 0.08784679 0.36386005 2 23 Zn
0.81765200 0.58804511 0.36392152 2 24 Zn
0.65023903 0.32955958 0.32135538 1 25 O
0.65075122 0.82850127 0.32116493 1 26 O
0.98523341 0.32976073 0.32140518 1 27 O
0.98468881 0.82867868 0.32120490 1 28 O
0.31766526 0.32957392 0.32111910 1 29 O
0.31767367 0.82689224 0.32165921 1 30 O
0.48420635 0.08099221 0.32073936 1 31 O
0.48307228 0.58148224 0.32013301 1 32 O
0.15133496 0.08091368 0.32078472 1 33 O
0.15244360 0.58139344 0.32011702 1 34 O
0.81758909 0.08095922 0.32079760 1 35 O
0.81761022 0.58091432 0.32080724 1 36 O
0.81769677 0.41266463 0.30910933 2 37 Zn
0.81769742 0.91274723 0.30911194 2 38 Zn
0.15110216 0.41220761 0.30879457 2 39 Zn
0.15097498 0.91284305 0.30908259 2 40 Zn
0.48433952 0.41223386 0.30882032 2 41 Zn
0.48443530 0.91284164 0.30909700 2 42 Zn
0.65106277 0.16290358 0.30765986 2 43 Zn
0.65193120 0.66342222 0.30741559 2 44 Zn
0.31771414 0.16281439 0.30761968 2 45 Zn
0.31775372 0.66343083 0.30705939 2 46 Zn
0.98437118 0.16287238 0.30784610 2 47 Zn
0.98346449 0.66339590 0.30755025 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
0.31618692 0.57516575 0.40773808 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 -7.3655 D
Electric field for dipole correction = 0.000000 0.000000 0.002036 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.1808 -117976.3750 -117976.4738 0.2252 -5.0361
Dipole moment in unit cell = 0.0000 0.0000 9.9933 D
Electric field for dipole correction = 0.000000 0.000000 -0.002762 Ry/Bohr/e
siesta: 2 -118007.0896 -117975.1770 -117975.2592 1.1156 -3.1451
Dipole moment in unit cell = 0.0000 0.0000 -6.5562 D
Electric field for dipole correction = 0.000000 0.000000 0.001812 Ry/Bohr/e
siesta: 3 -117977.1021 -117976.4110 -117976.5363 0.2838 -5.0671
Dipole moment in unit cell = 0.0000 0.0000 -6.9365 D
Electric field for dipole correction = 0.000000 0.000000 0.001917 Ry/Bohr/e
siesta: 4 -117977.0846 -117976.4030 -117976.5132 0.0503 -5.0540
Dipole moment in unit cell = 0.0000 0.0000 -6.6995 D
Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e
siesta: 5 -117977.0767 -117976.4211 -117976.5227 0.1877 -5.0607
Dipole moment in unit cell = 0.0000 0.0000 -6.8477 D
Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: 6 -117977.0648 -117976.4508 -117976.5594 0.0372 -5.0477
Dipole moment in unit cell = 0.0000 0.0000 -6.8510 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: 7 -117977.0618 -117976.4635 -117976.5647 0.0574 -5.0431
Dipole moment in unit cell = 0.0000 0.0000 -7.0010 D
Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e
siesta: 8 -117977.0521 -117976.5586 -117976.6605 0.0582 -5.0055
Dipole moment in unit cell = 0.0000 0.0000 -7.1074 D
Electric field for dipole correction = 0.000000 0.000000 0.001964 Ry/Bohr/e
siesta: 9 -117977.0541 -117976.6363 -117976.7359 0.0311 -4.9871
Dipole moment in unit cell = 0.0000 0.0000 -6.9665 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: 10 -117977.0493 -117976.7540 -117976.8492 0.0468 -4.9937
Dipole moment in unit cell = 0.0000 0.0000 -6.8895 D
Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e
siesta: 11 -117977.0491 -117976.7859 -117976.8845 0.0470 -5.0035
Dipole moment in unit cell = 0.0000 0.0000 -6.7788 D
Electric field for dipole correction = 0.000000 0.000000 0.001874 Ry/Bohr/e
siesta: 12 -117977.0499 -117976.8657 -117976.9646 0.0324 -5.0178
Dipole moment in unit cell = 0.0000 0.0000 -6.7601 D
Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e
siesta: 13 -117977.0503 -117976.8829 -117976.9824 0.0160 -5.0217
Dipole moment in unit cell = 0.0000 0.0000 -6.7917 D
Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e
siesta: 14 -117977.0494 -117976.9473 -117977.0464 0.0049 -5.0179
Dipole moment in unit cell = 0.0000 0.0000 -6.8081 D
Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e
siesta: 15 -117977.0487 -117976.9676 -117977.0657 0.0062 -5.0151
Dipole moment in unit cell = 0.0000 0.0000 -6.8446 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 16 -117977.0482 -117977.0031 -117977.1014 0.0046 -5.0105
Dipole moment in unit cell = 0.0000 0.0000 -6.8207 D
Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e
siesta: 17 -117977.0481 -117977.0084 -117977.1061 0.0020 -5.0141
Dipole moment in unit cell = 0.0000 0.0000 -6.8347 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 18 -117977.0480 -117977.0215 -117977.1197 0.0027 -5.0126
Dipole moment in unit cell = 0.0000 0.0000 -6.8284 D
Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e
siesta: 19 -117977.0480 -117977.0254 -117977.1233 0.0023 -5.0136
Dipole moment in unit cell = 0.0000 0.0000 -6.8374 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 20 -117977.0479 -117977.0311 -117977.1291 0.0013 -5.0132
Dipole moment in unit cell = 0.0000 0.0000 -6.8375 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 21 -117977.0477 -117977.0315 -117977.1295 0.0008 -5.0143
Dipole moment in unit cell = 0.0000 0.0000 -6.8342 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 22 -117977.0478 -117977.0374 -117977.1354 0.0009 -5.0150
Dipole moment in unit cell = 0.0000 0.0000 -6.8349 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 23 -117977.0478 -117977.0394 -117977.1375 0.0008 -5.0151
Dipole moment in unit cell = 0.0000 0.0000 -6.8372 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 24 -117977.0478 -117977.0388 -117977.1369 0.0008 -5.0149
Dipole moment in unit cell = 0.0000 0.0000 -6.8400 D
Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: 25 -117977.0477 -117977.0410 -117977.1391 0.0004 -5.0158
Dipole moment in unit cell = 0.0000 0.0000 -6.8402 D
Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: E_KS(eV) = -117977.0416
siesta: Atomic forces (eV/Ang):
1 -0.173612 0.371860 0.523794
2 -0.198387 -0.054518 0.152419
3 -0.027196 0.096714 0.112817
4 0.322472 -0.207417 0.222502
5 0.037426 0.091016 0.117085
6 -0.305571 -0.203904 0.208350
7 0.006965 -0.156419 0.075552
8 -0.000454 0.048570 0.078255
9 0.173201 0.359542 0.547271
10 0.195967 -0.056996 0.161585
11 -0.002916 0.111332 0.148193
12 -0.000361 0.030342 0.059909
13 0.117097 0.001993 0.216536
14 0.036917 -0.007116 0.051236
15 -0.115796 0.009200 0.234606
16 -0.032558 -0.007033 0.045801
17 0.005564 -0.070265 0.100325
18 -0.000476 -0.148340 0.268494
19 -0.006858 -0.024687 0.034834
20 0.058399 0.255386 0.136925
21 0.008738 -0.012819 0.031702
22 -0.060462 0.281427 0.123671
23 -0.008007 0.079633 0.044124
24 -0.011041 0.047742 0.055563
25 -0.025116 0.021271 0.182103
26 0.006276 0.022540 0.087465
27 0.022489 0.018673 0.186304
28 -0.009183 0.013780 0.088015
29 0.003390 0.000147 0.136112
30 0.002176 0.058801 0.172516
31 0.007685 -0.004409 0.066948
32 0.093164 -0.015064 -0.005482
33 -0.000132 -0.007919 0.071318
34 -0.087872 -0.014180 0.002636
35 -0.005228 0.000214 0.068856
36 -0.004391 0.017947 0.108366
37 0.006303 -0.048303 0.062229
38 0.001251 -0.005061 0.031180
39 -0.013981 -0.029393 -0.089048
40 0.053115 -0.026118 0.037294
41 0.005501 -0.028631 -0.076019
42 -0.052800 -0.026857 0.041685
43 -0.014336 0.028497 0.042903
44 0.019580 -0.061185 0.001049
45 -0.001752 0.007050 0.029799
46 -0.004057 0.028015 -0.008526
47 0.010107 0.038093 0.037231
48 -0.019405 -0.039902 -0.021789
49 -0.001503 0.001001 -0.009719
50 -0.002459 -0.018561 -0.023475
51 0.006622 0.021647 -0.114810
52 0.026127 -0.023478 -0.001433
53 -0.004875 0.019906 -0.109755
54 -0.022620 -0.030876 -0.002431
55 -0.001545 0.020774 -0.009503
56 -0.011302 0.007262 -0.071500
57 -0.004712 0.016029 -0.060146
58 0.006800 -0.003221 -0.133659
59 -0.000448 0.022228 -0.043476
60 0.001092 0.027221 -0.242198
61 -0.007420 -0.004310 0.055546
62 -0.004731 -0.033244 0.034086
63 0.004671 -0.001028 0.048315
64 0.018961 -0.027534 0.009302
65 0.011442 -0.003123 0.055522
66 -0.006943 -0.027890 0.019719
67 -0.002557 -0.020355 -0.066700
68 -0.001621 0.029753 -0.088432
69 -0.006337 -0.017545 -0.050865
70 -0.004219 0.017277 -0.056599
71 0.012573 -0.010213 -0.060364
72 0.008565 0.025361 -0.063663
73 0.000784 0.006590 -0.040285
74 -0.001121 0.013722 -0.031958
75 0.002555 0.006620 -0.036777
76 0.001978 0.014544 -0.023648
77 0.001133 0.005887 -0.042085
78 0.004055 0.012444 -0.033534
79 0.000609 0.001599 -0.002203
80 0.000564 -0.007420 0.005631
81 0.000856 -0.000247 -0.006485
82 0.000517 -0.004784 0.003852
83 0.001212 -0.000754 0.000050
84 0.000444 -0.007334 0.011246
85 0.001345 0.035932 0.092148
86 0.000370 0.033618 0.087224
87 -0.002385 0.041890 0.099193
88 -0.003917 0.034081 0.089360
89 -0.001073 0.034098 0.098162
90 0.000575 0.032992 0.092560
91 0.000477 -0.018140 -0.093828
92 -0.000625 -0.015474 -0.104443
93 0.000831 -0.019084 -0.099095
94 0.001220 -0.018368 -0.104769
95 -0.002227 -0.020781 -0.102147
96 -0.001122 -0.010645 -0.101516
97 0.000298 0.021455 0.154000
98 0.001094 0.021477 0.157042
99 -0.000438 0.022060 0.155262
100 0.000387 0.022144 0.156517
101 0.000642 0.020925 0.155130
102 0.000179 0.021548 0.157028
103 0.002058 -0.016814 0.014925
104 0.002087 -0.018736 0.016275
105 -0.001045 -0.016254 0.013207
106 -0.000780 -0.018284 0.013794
107 -0.000597 -0.015221 0.014231
108 -0.000148 -0.017541 0.017269
109 -0.000305 -0.169632 -0.169016
110 0.000424 -0.169710 -0.170558
111 0.000225 -0.168691 -0.169243
112 -0.000466 -0.169132 -0.170089
113 -0.000989 -0.167846 -0.170434
114 -0.000884 -0.169588 -0.170380
115 -0.000409 0.069943 -0.202691
116 -0.001151 0.070277 -0.202944
117 -0.000328 0.069585 -0.201535
118 -0.000683 0.068494 -0.203915
119 0.000433 0.066958 -0.203113
120 -0.000038 0.070047 -0.202570
121 -0.000041 0.066712 -0.341994
122 -0.000285 0.066502 -0.339303
123 0.000007 0.067612 -0.336477
124 0.000269 0.067567 -0.336112
125 -0.000074 0.066100 -0.349893
126 0.000257 0.065190 -0.350651
127 -0.000013 -0.030128 -0.205236
128 -0.000009 -0.030597 -0.207584
129 0.000037 -0.030952 -0.210162
130 -0.000042 -0.030985 -0.209766
131 -0.000011 -0.029008 -0.196933
132 -0.000016 -0.028984 -0.195974
133 -0.008324 -0.876652 -0.517059
----------------------------------------
Tot 0.023773 -0.308842 -1.233844
----------------------------------------
Max 0.876652
Res 0.115220 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.876652 constrained
Stress-tensor-Voigt (kbar): -23.10 -22.06 -15.05 0.01 0.35 -0.00
(Free)E + p*V (eV/cell) -117910.7405
Target enthalpy (eV/cell) -117977.1397
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 6.726 1.863 -0.033 1.657 1.800 1.685 -0.077 -0.116 -0.081
0.006 0.006 0.004 0.006 0.007
2 6.759 1.846 -0.028 1.654 1.912 1.640 -0.079 -0.141 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.742 1.847 -0.026 1.634 1.914 1.633 -0.076 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
4 6.757 1.851 -0.029 1.634 1.894 1.672 -0.076 -0.140 -0.078
0.007 0.007 0.004 0.006 0.007
5 6.741 1.847 -0.026 1.633 1.913 1.633 -0.075 -0.138 -0.075
0.007 0.006 0.004 0.006 0.007
6 6.757 1.851 -0.029 1.633 1.894 1.672 -0.076 -0.140 -0.078
0.007 0.007 0.004 0.006 0.007
7 6.746 1.845 -0.026 1.619 1.914 1.656 -0.075 -0.139 -0.077
0.007 0.006 0.004 0.006 0.006
8 6.745 1.846 -0.026 1.623 1.913 1.649 -0.075 -0.138 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.725 1.864 -0.033 1.657 1.797 1.686 -0.077 -0.114 -0.081
0.006 0.006 0.004 0.006 0.007
10 6.759 1.846 -0.028 1.654 1.912 1.640 -0.079 -0.141 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.746 1.848 -0.027 1.655 1.903 1.625 -0.077 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
12 6.782 1.855 -0.040 1.763 1.737 1.731 -0.104 -0.095 -0.095
0.008 0.007 0.007 0.004 0.006
25 6.813 1.858 -0.043 1.760 1.766 1.752 -0.104 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.813 1.859 -0.043 1.755 1.770 1.753 -0.102 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.813 1.858 -0.043 1.760 1.766 1.752 -0.104 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
28 6.813 1.859 -0.043 1.756 1.770 1.753 -0.102 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.821 1.858 -0.044 1.764 1.772 1.754 -0.105 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.821 1.858 -0.044 1.764 1.764 1.763 -0.104 -0.110 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.811 1.859 -0.043 1.757 1.766 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.836 1.859 -0.046 1.773 1.767 1.770 -0.108 -0.109 -0.107
0.007 0.009 0.006 0.008 0.007
33 6.811 1.859 -0.043 1.757 1.766 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.836 1.859 -0.047 1.774 1.768 1.770 -0.108 -0.109 -0.107
0.007 0.009 0.006 0.008 0.007
35 6.810 1.859 -0.043 1.755 1.765 1.753 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.812 1.858 -0.043 1.755 1.770 1.751 -0.102 -0.112 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.767 1.758 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 1.754 1.766 -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 1.761 1.767 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.006
52 6.823 1.854 -0.042 1.769 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.827 1.854 -0.042 1.769 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 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.825 1.856 -0.043 1.766 1.761 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 1.764 1.768 -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 1.760 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.827 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
59 6.825 1.855 -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 6.833 1.855 -0.044 1.769 1.766 1.771 -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 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 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 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.816 1.855 -0.041 1.765 1.748 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 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.137 0.322 0.248 1.957 1.975 1.963 1.977 1.951 0.010
0.009 0.010 0.009 0.010 0.233 0.233 0.228
14 11.117 0.296 0.263 1.951 1.974 1.960 1.974 1.946 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.233
15 11.138 0.323 0.248 1.957 1.975 1.963 1.977 1.951 0.010
0.009 0.010 0.009 0.010 0.233 0.233 0.228
16 11.117 0.296 0.263 1.951 1.974 1.960 1.974 1.946 0.011
0.009 0.011 0.009 0.011 0.231 0.236 0.233
17 11.144 0.305 0.262 1.960 1.970 1.964 1.978 1.957 0.009
0.009 0.010 0.007 0.009 0.239 0.236 0.228
18 11.147 0.331 0.243 1.961 1.980 1.967 1.974 1.965 0.009
0.007 0.009 0.008 0.009 0.211 0.233 0.241
19 11.120 0.299 0.261 1.948 1.974 1.960 1.973 1.951 0.011
0.009 0.011 0.010 0.011 0.233 0.236 0.232
20 11.164 0.284 0.292 1.970 1.975 1.964 1.974 1.969 0.007
0.007 0.008 0.007 0.008 0.235 0.239 0.226
21 11.120 0.299 0.261 1.948 1.974 1.960 1.973 1.951 0.011
0.009 0.011 0.010 0.011 0.233 0.235 0.232
22 11.164 0.282 0.294 1.970 1.975 1.964 1.974 1.969 0.007
0.007 0.008 0.007 0.008 0.235 0.239 0.226
23 11.113 0.299 0.262 1.949 1.973 1.960 1.974 1.946 0.012
0.010 0.012 0.010 0.012 0.230 0.235 0.231
24 11.135 0.304 0.260 1.957 1.973 1.962 1.976 1.947 0.010
0.009 0.011 0.008 0.010 0.232 0.237 0.237
37 11.161 0.325 0.243 1.972 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.233
38 11.157 0.319 0.247 1.971 1.979 1.970 1.979 1.971 0.007
0.005 0.007 0.005 0.007 0.232 0.226 0.232
39 11.154 0.307 0.254 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.229 0.228 0.234
40 11.161 0.323 0.245 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
41 11.154 0.308 0.253 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.229 0.228 0.234
42 11.161 0.324 0.245 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
43 11.159 0.323 0.245 1.973 1.978 1.970 1.978 1.972 0.006
0.005 0.008 0.006 0.007 0.231 0.224 0.234
44 11.157 0.311 0.252 1.974 1.979 1.971 1.978 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.232
45 11.157 0.319 0.247 1.972 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
46 11.140 0.287 0.262 1.974 1.979 1.971 1.978 1.973 0.006
0.005 0.007 0.005 0.006 0.231 0.226 0.231
47 11.158 0.322 0.245 1.972 1.978 1.970 1.978 1.972 0.006
0.005 0.007 0.006 0.007 0.231 0.224 0.234
48 11.156 0.309 0.253 1.974 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.232
61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
62 11.166 0.321 0.244 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.228 0.233
63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 0.317 0.245 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.164 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 0.227 0.232
67 11.170 0.337 0.234 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
68 11.171 0.337 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 0.338 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 0.230
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 0.227 0.231
71 11.170 0.337 0.234 1.975 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
72 11.170 0.337 0.234 1.975 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 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 0.320 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
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 2.362 1.394 0.011 0.184 0.277 0.162 0.037 0.048 0.024
0.048 0.041 0.051 0.053 0.032
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 254 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.47957004 0.42338691 0.37625467 1 1 O
0.48807839 0.92163397 0.37341298 1 2 O
0.98450758 0.17067151 0.37327017 1 3 O
0.97998031 0.67369849 0.37495810 1 4 O
0.65078349 0.17070216 0.37337111 1 5 O
0.65525825 0.67372017 0.37501322 1 6 O
0.81766052 0.42208691 0.37300200 1 7 O
0.81770319 0.92185368 0.37282586 1 8 O
0.15609199 0.42369764 0.37639887 1 9 O
0.14738686 0.92160902 0.37348572 1 10 O
0.31775269 0.16700687 0.37367019 1 11 O
0.31772102 0.66941921 0.37745205 1 12 O
0.64755748 0.33875293 0.36458150 2 13 Zn
0.65210887 0.83793495 0.36403386 2 14 Zn
0.98798429 0.33879073 0.36463233 2 15 Zn
0.98330314 0.83796529 0.36405649 2 16 Zn
0.31761985 0.33519439 0.36356526 2 17 Zn
0.31768230 0.83975074 0.36414507 2 18 Zn
0.48525011 0.08778886 0.36390447 2 19 Zn
0.49292090 0.58854347 0.36111112 2 20 Zn
0.15022809 0.08769694 0.36392791 2 21 Zn
0.14236235 0.58830215 0.36109208 2 22 Zn
0.81770741 0.08797028 0.36391795 2 23 Zn
0.81772011 0.58750003 0.36409387 2 24 Zn
0.64973903 0.33001350 0.32174577 1 25 O
0.65047929 0.82810437 0.32134404 1 26 O
0.98575024 0.33021989 0.32181549 1 27 O
0.98496041 0.82833479 0.32139355 1 28 O
0.31766389 0.32995099 0.32127820 1 29 O
0.31766499 0.82611083 0.32207880 1 30 O
0.48402311 0.08075736 0.32089078 1 31 O
0.48285490 0.58114527 0.31928648 1 32 O
0.15148249 0.08068008 0.32094898 1 33 O
0.15263581 0.58103460 0.31922969 1 34 O
0.81759359 0.08096523 0.32096360 1 35 O
0.81757540 0.58063414 0.32102562 1 36 O
0.81765435 0.41271172 0.30906082 2 37 Zn
0.81767030 0.91267625 0.30906808 2 38 Zn
0.15117825 0.41175104 0.30843383 2 39 Zn
0.15093711 0.91272685 0.30898978 2 40 Zn
0.48429259 0.41186148 0.30848484 2 41 Zn
0.48448478 0.91276330 0.30901647 2 42 Zn
0.65106394 0.16307819 0.30762718 2 43 Zn
0.65277866 0.66427331 0.30712239 2 44 Zn
0.31774346 0.16284960 0.30752572 2 45 Zn
0.31786311 0.66433407 0.30670643 2 46 Zn
0.98436350 0.16292626 0.30780922 2 47 Zn
0.98258302 0.66410119 0.30720973 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
0.31612995 0.56630025 0.40769492 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 9
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -7.4755 D
Electric field for dipole correction = 0.000000 0.000000 0.002066 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.3512 -117976.1246 -117976.2227 0.1974 -5.1045
Dipole moment in unit cell = 0.0000 0.0000 9.0642 D
Electric field for dipole correction = 0.000000 0.000000 -0.002505 Ry/Bohr/e
siesta: 2 -118006.6520 -117974.8021 -117974.8880 1.1016 -3.1711
Dipole moment in unit cell = 0.0000 0.0000 -6.4015 D
Electric field for dipole correction = 0.000000 0.000000 0.001769 Ry/Bohr/e
siesta: 3 -117977.2856 -117976.2031 -117976.3291 0.3825 -5.1238
Dipole moment in unit cell = 0.0000 0.0000 -7.1321 D
Electric field for dipole correction = 0.000000 0.000000 0.001971 Ry/Bohr/e
siesta: 4 -117977.2122 -117976.1708 -117976.2834 0.0606 -5.1083
Dipole moment in unit cell = 0.0000 0.0000 -6.6592 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 5 -117977.2037 -117976.2198 -117976.3203 0.3042 -5.1068
Dipole moment in unit cell = 0.0000 0.0000 -6.7214 D
Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e
siesta: 6 -117977.1832 -117976.2375 -117976.3523 0.2630 -5.1010
Dipole moment in unit cell = 0.0000 0.0000 -6.9853 D
Electric field for dipole correction = 0.000000 0.000000 0.001931 Ry/Bohr/e
siesta: 7 -117977.1456 -117976.2825 -117976.3966 0.0540 -5.0849
Dipole moment in unit cell = 0.0000 0.0000 -6.9919 D
Electric field for dipole correction = 0.000000 0.000000 0.001933 Ry/Bohr/e
siesta: 8 -117977.1396 -117976.3034 -117976.4058 0.0780 -5.0770
Dipole moment in unit cell = 0.0000 0.0000 -7.1967 D
Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e
siesta: 9 -117977.1155 -117976.4696 -117976.5726 0.1112 -5.0178
Dipole moment in unit cell = 0.0000 0.0000 -7.2305 D
Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e
siesta: 10 -117977.1155 -117976.5358 -117976.6372 0.0599 -5.0078
Dipole moment in unit cell = 0.0000 0.0000 -7.1506 D
Electric field for dipole correction = 0.000000 0.000000 0.001976 Ry/Bohr/e
siesta: 11 -117977.1120 -117976.6577 -117976.7559 0.0577 -5.0116
Dipole moment in unit cell = 0.0000 0.0000 -6.9747 D
Electric field for dipole correction = 0.000000 0.000000 0.001928 Ry/Bohr/e
siesta: 12 -117977.1144 -117976.7522 -117976.8504 0.0397 -5.0328
Dipole moment in unit cell = 0.0000 0.0000 -6.8228 D
Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e
siesta: 13 -117977.1181 -117976.8435 -117976.9411 0.0149 -5.0577
Dipole moment in unit cell = 0.0000 0.0000 -6.8190 D
Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e
siesta: 14 -117977.1164 -117976.8674 -117976.9649 0.0124 -5.0566
Dipole moment in unit cell = 0.0000 0.0000 -7.0007 D
Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e
siesta: 15 -117977.1120 -117976.9370 -117977.0357 0.0152 -5.0308
Dipole moment in unit cell = 0.0000 0.0000 -7.0174 D
Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e
siesta: 16 -117977.1115 -117976.9635 -117977.0603 0.0070 -5.0274
Dipole moment in unit cell = 0.0000 0.0000 -6.9830 D
Electric field for dipole correction = 0.000000 0.000000 0.001930 Ry/Bohr/e
siesta: 17 -117977.1105 -117977.0149 -117977.1117 0.0049 -5.0334
Dipole moment in unit cell = 0.0000 0.0000 -6.9603 D
Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e
siesta: 18 -117977.1101 -117977.0425 -117977.1397 0.0064 -5.0386
Dipole moment in unit cell = 0.0000 0.0000 -7.0335 D
Electric field for dipole correction = 0.000000 0.000000 0.001944 Ry/Bohr/e
siesta: 19 -117977.1089 -117977.0639 -117977.1611 0.0056 -5.0293
Dipole moment in unit cell = 0.0000 0.0000 -7.0290 D
Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e
siesta: 20 -117977.1087 -117977.0661 -117977.1631 0.0034 -5.0300
Dipole moment in unit cell = 0.0000 0.0000 -7.0267 D
Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e
siesta: 21 -117977.1086 -117977.0735 -117977.1707 0.0022 -5.0321
Dipole moment in unit cell = 0.0000 0.0000 -7.0212 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 22 -117977.1086 -117977.0734 -117977.1705 0.0022 -5.0333
Dipole moment in unit cell = 0.0000 0.0000 -7.0069 D
Electric field for dipole correction = 0.000000 0.000000 0.001937 Ry/Bohr/e
siesta: 23 -117977.1086 -117977.0717 -117977.1689 0.0012 -5.0372
Dipole moment in unit cell = 0.0000 0.0000 -7.0283 D
Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e
siesta: 24 -117977.1086 -117977.0772 -117977.1745 0.0012 -5.0342
Dipole moment in unit cell = 0.0000 0.0000 -7.0229 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 25 -117977.1085 -117977.0812 -117977.1783 0.0011 -5.0349
Dipole moment in unit cell = 0.0000 0.0000 -7.0257 D
Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e
siesta: 26 -117977.1085 -117977.0853 -117977.1825 0.0016 -5.0345
Dipole moment in unit cell = 0.0000 0.0000 -7.0238 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 27 -117977.1083 -117977.1019 -117977.1991 0.0006 -5.0355
Dipole moment in unit cell = 0.0000 0.0000 -7.0257 D
Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e
siesta: 28 -117977.1083 -117977.1031 -117977.2003 0.0006 -5.0352
Dipole moment in unit cell = 0.0000 0.0000 -7.0262 D
Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e
siesta: 29 -117977.1083 -117977.1039 -117977.2011 0.0005 -5.0350
Dipole moment in unit cell = 0.0000 0.0000 -7.0293 D
Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e
siesta: E_KS(eV) = -117977.1044
siesta: Atomic forces (eV/Ang):
1 -0.432819 0.823931 0.438590
2 -0.526765 -0.214388 0.071602
3 -0.049952 0.178458 0.088627
4 0.741254 -0.482501 -0.078425
5 0.081387 0.170050 0.080280
6 -0.709203 -0.482381 -0.081748
7 0.013089 -0.421702 0.037426
8 -0.006043 0.038697 0.047287
9 0.430790 0.808901 0.451093
10 0.517827 -0.218525 0.075248
11 -0.008057 0.404138 0.049100
12 -0.019476 -1.063292 0.936921
13 0.417778 -0.192192 0.367836
14 -0.002807 -0.105399 0.109748
15 -0.414972 -0.180625 0.381208
16 0.011865 -0.100508 0.111010
17 0.018123 -0.278786 0.128670
18 0.000913 0.367342 0.223337
19 -0.081309 -0.089682 0.054016
20 0.735141 -0.023458 -0.050062
21 0.081048 -0.079713 0.060156
22 -0.738254 0.048052 -0.103595
23 -0.024274 0.158488 0.093298
24 -0.030380 0.265305 0.071885
25 -0.004351 -0.017127 0.123776
26 0.051053 0.113251 0.068263
27 -0.002703 -0.022514 0.113783
28 -0.057199 0.078183 0.054495
29 0.005746 -0.053611 0.195183
30 0.004203 0.226056 0.095674
31 0.040985 0.029361 0.032325
32 0.230049 0.034765 0.598482
33 -0.020781 0.022490 0.030153
34 -0.214259 0.039932 0.630941
35 -0.011356 -0.001641 0.021247
36 -0.001158 0.095916 0.080484
37 0.014926 -0.110681 0.181572
38 0.006633 0.007032 0.104071
39 -0.045209 0.008427 0.031890
40 0.132799 -0.046023 0.150886
41 0.028212 -0.013246 0.040898
42 -0.136218 -0.054503 0.149083
43 -0.023931 0.024571 0.138983
44 -0.077021 -0.239448 0.250699
45 -0.009846 0.002310 0.138495
46 -0.028386 -0.030647 0.180598
47 0.024102 0.073374 0.123185
48 0.069431 -0.197229 0.272804
49 -0.000538 -0.005086 0.011780
50 -0.001943 -0.025443 -0.008994
51 0.004432 -0.010469 -0.264900
52 0.029389 -0.027881 0.000714
53 -0.003716 -0.011526 -0.248123
54 -0.026428 -0.035587 0.002698
55 -0.002730 0.030438 0.013807
56 0.012992 0.024632 -0.185950
57 -0.002938 0.025896 -0.036633
58 -0.018019 0.016093 -0.269046
59 -0.001209 0.029307 -0.045277
60 0.001160 0.064720 -0.457085
61 -0.008076 -0.006468 0.036783
62 -0.007225 -0.037921 -0.004295
63 0.006297 -0.001616 0.026429
64 0.012036 -0.025000 0.008475
65 0.010552 -0.002922 0.032688
66 0.002817 -0.025374 0.019555
67 -0.001372 -0.019865 -0.106640
68 -0.000606 0.021955 -0.123728
69 -0.007243 -0.019458 -0.085354
70 -0.006954 0.023653 -0.090156
71 0.012289 -0.011793 -0.094358
72 0.010182 0.029763 -0.095971
73 0.000913 0.006545 -0.028566
74 -0.000776 0.012284 -0.019074
75 0.002323 0.006333 -0.024001
76 0.003540 0.013118 -0.011607
77 0.001197 0.005473 -0.029009
78 0.002172 0.011141 -0.020518
79 0.000446 0.001629 0.008206
80 0.000306 -0.005205 0.013826
81 0.000193 0.000385 0.004666
82 0.001178 -0.004964 0.015245
83 0.002031 -0.000161 0.010930
84 -0.000039 -0.007249 0.021891
85 0.000898 0.036120 0.085008
86 0.000477 0.034442 0.079281
87 -0.002250 0.042220 0.091909
88 -0.003627 0.035688 0.084288
89 -0.000764 0.034340 0.091149
90 0.000173 0.033916 0.085195
91 0.000514 -0.018568 -0.100289
92 0.000219 -0.016126 -0.111031
93 0.000710 -0.019593 -0.105967
94 0.000971 -0.018292 -0.110697
95 -0.002135 -0.020956 -0.108376
96 -0.001722 -0.011291 -0.107865
97 0.000256 0.021584 0.156753
98 0.001025 0.021223 0.159681
99 -0.000356 0.022236 0.157905
100 0.000384 0.022048 0.159268
101 0.000599 0.021097 0.157695
102 0.000234 0.021479 0.159662
103 0.002077 -0.016997 0.017264
104 0.002123 -0.019098 0.018616
105 -0.001107 -0.016481 0.015655
106 -0.000675 -0.018543 0.015731
107 -0.000555 -0.015393 0.016794
108 -0.000291 -0.017789 0.019290
109 -0.000262 -0.169516 -0.169856
110 0.000473 -0.169251 -0.171412
111 0.000201 -0.168551 -0.170118
112 -0.000470 -0.168641 -0.170999
113 -0.001009 -0.167575 -0.171204
114 -0.000927 -0.169244 -0.171295
115 -0.000508 0.069512 -0.203229
116 -0.001082 0.070357 -0.203439
117 -0.000260 0.069159 -0.202048
118 -0.000786 0.068542 -0.204352
119 0.000472 0.066534 -0.203649
120 -0.000005 0.070174 -0.202919
121 -0.000084 0.066667 -0.342187
122 -0.000302 0.066252 -0.339473
123 0.000014 0.067557 -0.336694
124 0.000264 0.067367 -0.336280
125 -0.000056 0.066050 -0.350085
126 0.000256 0.064927 -0.350823
127 -0.000017 -0.030029 -0.204803
128 -0.000016 -0.030539 -0.207167
129 0.000038 -0.030860 -0.209731
130 -0.000041 -0.030911 -0.209349
131 -0.000007 -0.028905 -0.196499
132 -0.000011 -0.028923 -0.195557
133 0.002068 -0.508252 -1.400213
----------------------------------------
Tot 0.002381 -1.412255 -0.646575
----------------------------------------
Max 1.400213
Res 0.194995 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.400213 constrained
Stress-tensor-Voigt (kbar): -21.49 -20.75 -14.08 0.02 0.20 -0.02
(Free)E + p*V (eV/cell) -117915.0967
Target enthalpy (eV/cell) -117977.2016
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 6.713 1.866 -0.033 1.656 1.778 1.684 -0.078 -0.108 -0.080
0.006 0.005 0.004 0.006 0.007
2 6.745 1.848 -0.027 1.646 1.906 1.634 -0.077 -0.139 -0.075
0.007 0.006 0.004 0.006 0.006
3 6.737 1.848 -0.026 1.632 1.908 1.633 -0.076 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
4 6.741 1.855 -0.028 1.628 1.884 1.662 -0.074 -0.138 -0.077
0.006 0.006 0.004 0.006 0.006
5 6.736 1.848 -0.026 1.631 1.908 1.632 -0.075 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.740 1.855 -0.028 1.626 1.883 1.662 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.006
7 6.738 1.846 -0.025 1.616 1.905 1.656 -0.073 -0.138 -0.078
0.007 0.006 0.004 0.006 0.006
8 6.740 1.847 -0.026 1.619 1.912 1.644 -0.075 -0.137 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.713 1.866 -0.033 1.656 1.774 1.686 -0.078 -0.107 -0.080
0.006 0.005 0.004 0.006 0.007
10 6.745 1.848 -0.027 1.647 1.905 1.634 -0.077 -0.139 -0.075
0.007 0.006 0.004 0.006 0.006
11 6.737 1.849 -0.027 1.653 1.895 1.623 -0.078 -0.135 -0.073
0.007 0.006 0.004 0.006 0.006
12 6.757 1.846 -0.035 1.745 1.715 1.737 -0.100 -0.086 -0.096
0.008 0.007 0.006 0.004 0.006
25 6.809 1.859 -0.042 1.760 1.760 1.750 -0.103 -0.109 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.814 1.859 -0.043 1.756 1.768 1.754 -0.102 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 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 0.007
28 6.813 1.859 -0.043 1.756 1.767 1.754 -0.102 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.820 1.858 -0.044 1.766 1.767 1.754 -0.105 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
30 6.817 1.857 -0.043 1.763 1.758 1.764 -0.103 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.809 1.859 -0.043 1.756 1.762 1.753 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.828 1.858 -0.045 1.767 1.765 1.767 -0.106 -0.109 -0.105
0.007 0.008 0.006 0.008 0.007
33 6.809 1.859 -0.043 1.756 1.762 1.753 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.828 1.858 -0.045 1.767 1.765 1.766 -0.106 -0.109 -0.105
0.007 0.008 0.006 0.008 0.007
35 6.809 1.859 -0.043 1.755 1.763 1.754 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.809 1.859 -0.042 1.753 1.765 1.753 -0.101 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.824 1.854 -0.042 1.768 1.758 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.823 1.854 -0.042 1.769 1.755 1.767 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.831 1.854 -0.043 1.772 1.763 1.768 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.756 1.766 -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 1.763 1.768 -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 1.757 1.766 -0.106 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.825 1.856 -0.043 1.766 1.761 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.769 1.765 1.770 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.043 1.766 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.831 1.855 -0.044 1.769 1.764 1.771 -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 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.837 1.855 -0.044 1.770 1.769 1.773 -0.107 -0.108 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.768 -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 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.767 -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 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 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 1.765 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 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 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 1.760 -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 11.141 0.330 0.244 1.958 1.976 1.964 1.977 1.952 0.010
0.009 0.010 0.009 0.010 0.233 0.233 0.227
14 11.120 0.295 0.265 1.949 1.973 1.960 1.973 1.946 0.011
0.010 0.012 0.010 0.011 0.233 0.237 0.235
15 11.141 0.331 0.243 1.959 1.976 1.964 1.977 1.953 0.010
0.009 0.010 0.009 0.010 0.233 0.232 0.227
16 11.120 0.295 0.265 1.949 1.973 1.960 1.973 1.946 0.011
0.010 0.012 0.010 0.011 0.233 0.237 0.235
17 11.158 0.320 0.255 1.964 1.970 1.966 1.977 1.960 0.009
0.009 0.009 0.007 0.009 0.239 0.235 0.227
18 11.146 0.334 0.238 1.961 1.979 1.967 1.975 1.966 0.009
0.007 0.009 0.008 0.009 0.213 0.232 0.240
19 11.121 0.299 0.262 1.948 1.974 1.960 1.973 1.949 0.011
0.010 0.012 0.010 0.012 0.234 0.236 0.232
20 11.188 0.320 0.273 1.972 1.976 1.966 1.974 1.971 0.007
0.007 0.008 0.007 0.007 0.234 0.237 0.227
21 11.121 0.299 0.262 1.948 1.974 1.959 1.973 1.949 0.011
0.010 0.012 0.010 0.012 0.234 0.236 0.232
22 11.188 0.319 0.275 1.972 1.976 1.966 1.975 1.972 0.007
0.007 0.008 0.006 0.007 0.234 0.237 0.227
23 11.113 0.299 0.262 1.948 1.973 1.960 1.974 1.946 0.012
0.010 0.012 0.010 0.012 0.230 0.234 0.231
24 11.136 0.305 0.261 1.955 1.972 1.962 1.975 1.947 0.011
0.010 0.011 0.009 0.011 0.233 0.238 0.238
37 11.164 0.332 0.239 1.973 1.979 1.972 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.233
38 11.162 0.325 0.244 1.972 1.979 1.970 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.232
39 11.154 0.305 0.255 1.973 1.979 1.971 1.979 1.971 0.006
0.005 0.006 0.005 0.007 0.230 0.228 0.234
40 11.165 0.330 0.241 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
41 11.154 0.306 0.254 1.973 1.979 1.971 1.979 1.971 0.006
0.005 0.006 0.005 0.007 0.230 0.228 0.234
42 11.165 0.330 0.241 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
43 11.164 0.331 0.240 1.973 1.978 1.971 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
44 11.159 0.312 0.251 1.974 1.978 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.233
45 11.161 0.324 0.244 1.973 1.978 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.234
46 11.138 0.281 0.265 1.973 1.978 1.971 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.231 0.227 0.232
47 11.163 0.330 0.241 1.973 1.978 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
48 11.158 0.311 0.252 1.974 1.978 1.970 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.233
61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.167 0.320 0.244 1.976 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 11.166 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 0.232
64 11.161 0.315 0.246 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.161 0.316 0.246 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
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 0.231 0.228 0.230
68 11.172 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.230
69 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
70 11.171 0.337 0.234 1.976 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
71 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
72 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
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 0.006
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 0.320 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
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 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 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 2.407 1.427 0.008 0.188 0.270 0.169 0.039 0.049 0.022
0.053 0.043 0.052 0.052 0.035
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 258 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.47981921 0.42327624 0.37573399 1 1 O
0.48759176 0.92142081 0.37320868 1 2 O
0.98449838 0.17060451 0.37314843 1 3 O
0.98058406 0.67334562 0.37461605 1 4 O
0.65081400 0.17063868 0.37324703 1 5 O
0.65467747 0.67336444 0.37467446 1 6 O
0.81765971 0.42190433 0.37286762 1 7 O
0.81769381 0.92168703 0.37270541 1 8 O
0.15581187 0.42354810 0.37587137 1 9 O
0.14786849 0.92139591 0.37328017 1 10 O
0.31774983 0.16749732 0.37350375 1 11 O
0.31769535 0.66811751 0.37753078 1 12 O
0.64831667 0.33840442 0.36446964 2 13 Zn
0.65198608 0.83784228 0.36400972 2 14 Zn
0.98719027 0.33844624 0.36451728 2 15 Zn
0.98342702 0.83788319 0.36403269 2 16 Zn
0.31764144 0.33498396 0.36353438 2 17 Zn
0.31768491 0.84093684 0.36397740 2 18 Zn
0.48511321 0.08773753 0.36387934 2 19 Zn
0.49381303 0.58790740 0.36107676 2 20 Zn
0.15036773 0.08765235 0.36390497 2 21 Zn
0.14149125 0.58770794 0.36105078 2 22 Zn
0.81768997 0.08793049 0.36389929 2 23 Zn
0.81769816 0.58767567 0.36403833 2 24 Zn
0.64990014 0.32986723 0.32161998 1 25 O
0.65056691 0.82823226 0.32128633 1 26 O
0.98558370 0.33007193 0.32168328 1 27 O
0.98487289 0.82844560 0.32133276 1 28 O
0.31766433 0.32982949 0.32122693 1 29 O
0.31766779 0.82636263 0.32194359 1 30 O
0.48408215 0.08083303 0.32084199 1 31 O
0.48292495 0.58125385 0.31955926 1 32 O
0.15143495 0.08075535 0.32089605 1 33 O
0.15257388 0.58115023 0.31951561 1 34 O
0.81759214 0.08096329 0.32091011 1 35 O
0.81758662 0.58072442 0.32095525 1 36 O
0.81766802 0.41269655 0.30907645 2 37 Zn
0.81767904 0.91269912 0.30908221 2 38 Zn
0.15115373 0.41189816 0.30855007 2 39 Zn
0.15094931 0.91276429 0.30901969 2 40 Zn
0.48430771 0.41198147 0.30859294 2 41 Zn
0.48446884 0.91278855 0.30904242 2 42 Zn
0.65106356 0.16302192 0.30763771 2 43 Zn
0.65250558 0.66399907 0.30721687 2 44 Zn
0.31773402 0.16283825 0.30755599 2 45 Zn
0.31782786 0.66404302 0.30682017 2 46 Zn
0.98436597 0.16290890 0.30782110 2 47 Zn
0.98286706 0.66387393 0.30731945 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
0.31614831 0.56915698 0.40770883 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 10
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -6.6205 D
Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117977.1670 -117977.4015 -117977.4987 0.1674 -5.0180
Dipole moment in unit cell = 0.0000 0.0000 -22.5048 D
Electric field for dipole correction = 0.000000 0.000000 0.006220 Ry/Bohr/e
siesta: 2 -117994.1526 -117975.5148 -117975.6210 1.1706 -3.4163
Dipole moment in unit cell = 0.0000 0.0000 -7.0751 D
Electric field for dipole correction = 0.000000 0.000000 0.001956 Ry/Bohr/e
siesta: 3 -117977.1464 -117977.3782 -117977.4915 0.0908 -4.9953
Dipole moment in unit cell = 0.0000 0.0000 -7.0166 D
Electric field for dipole correction = 0.000000 0.000000 0.001939 Ry/Bohr/e
siesta: 4 -117977.1415 -117977.3789 -117977.4698 0.0627 -4.9992
Dipole moment in unit cell = 0.0000 0.0000 -6.9898 D
Electric field for dipole correction = 0.000000 0.000000 0.001932 Ry/Bohr/e
siesta: 5 -117977.1361 -117977.3687 -117977.4627 0.0610 -5.0047
Dipole moment in unit cell = 0.0000 0.0000 -6.9825 D
Electric field for dipole correction = 0.000000 0.000000 0.001930 Ry/Bohr/e
siesta: 6 -117977.1336 -117977.3521 -117977.4481 0.0581 -5.0115
Dipole moment in unit cell = 0.0000 0.0000 -6.7420 D
Electric field for dipole correction = 0.000000 0.000000 0.001863 Ry/Bohr/e
siesta: 7 -117977.1339 -117977.2563 -117977.3526 0.0349 -5.0643
Dipole moment in unit cell = 0.0000 0.0000 -6.7578 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 8 -117977.1337 -117977.2529 -117977.3536 0.0343 -5.0629
Dipole moment in unit cell = 0.0000 0.0000 -6.8741 D
Electric field for dipole correction = 0.000000 0.000000 0.001900 Ry/Bohr/e
siesta: 9 -117977.1299 -117977.1926 -117977.2927 0.0196 -5.0490
Dipole moment in unit cell = 0.0000 0.0000 -6.9993 D
Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e
siesta: 10 -117977.1297 -117977.1613 -117977.2614 0.0201 -5.0327
Dipole moment in unit cell = 0.0000 0.0000 -7.0259 D
Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e
siesta: 11 -117977.1295 -117977.1430 -117977.2413 0.0073 -5.0284
Dipole moment in unit cell = 0.0000 0.0000 -7.0664 D
Electric field for dipole correction = 0.000000 0.000000 0.001953 Ry/Bohr/e
siesta: 12 -117977.1295 -117977.1365 -117977.2338 0.0096 -5.0218
Dipole moment in unit cell = 0.0000 0.0000 -7.0438 D
Electric field for dipole correction = 0.000000 0.000000 0.001947 Ry/Bohr/e
siesta: 13 -117977.1283 -117977.1280 -117977.2250 0.0049 -5.0230
Dipole moment in unit cell = 0.0000 0.0000 -6.9943 D
Electric field for dipole correction = 0.000000 0.000000 0.001933 Ry/Bohr/e
siesta: 14 -117977.1284 -117977.1258 -117977.2232 0.0067 -5.0292
Dipole moment in unit cell = 0.0000 0.0000 -7.0094 D
Electric field for dipole correction = 0.000000 0.000000 0.001937 Ry/Bohr/e
siesta: 15 -117977.1280 -117977.1206 -117977.2178 0.0020 -5.0253
Dipole moment in unit cell = 0.0000 0.0000 -7.0002 D
Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e
siesta: 16 -117977.1278 -117977.1203 -117977.2175 0.0017 -5.0266
Dipole moment in unit cell = 0.0000 0.0000 -6.9767 D
Electric field for dipole correction = 0.000000 0.000000 0.001928 Ry/Bohr/e
siesta: 17 -117977.1278 -117977.1196 -117977.2170 0.0016 -5.0292
Dipole moment in unit cell = 0.0000 0.0000 -6.9720 D
Electric field for dipole correction = 0.000000 0.000000 0.001927 Ry/Bohr/e
siesta: 18 -117977.1279 -117977.1203 -117977.2177 0.0009 -5.0297
Dipole moment in unit cell = 0.0000 0.0000 -6.9656 D
Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e
siesta: 19 -117977.1278 -117977.1219 -117977.2194 0.0015 -5.0301
Dipole moment in unit cell = 0.0000 0.0000 -6.9593 D
Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e
siesta: 20 -117977.1279 -117977.1222 -117977.2197 0.0010 -5.0306
Dipole moment in unit cell = 0.0000 0.0000 -6.9673 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: 21 -117977.1278 -117977.1222 -117977.2197 0.0006 -5.0294
Dipole moment in unit cell = 0.0000 0.0000 -6.9641 D
Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e
siesta: 22 -117977.1278 -117977.1227 -117977.2202 0.0005 -5.0297
Dipole moment in unit cell = 0.0000 0.0000 -6.9680 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: 23 -117977.1278 -117977.1228 -117977.2203 0.0005 -5.0287
Dipole moment in unit cell = 0.0000 0.0000 -6.9679 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: 24 -117977.1278 -117977.1229 -117977.2204 0.0004 -5.0287
Dipole moment in unit cell = 0.0000 0.0000 -6.9663 D
Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e
siesta: E_KS(eV) = -117977.1247
siesta: Atomic forces (eV/Ang):
1 -0.341535 0.684919 0.520315
2 -0.433972 -0.166380 0.101109
3 -0.043419 0.153858 0.098380
4 0.618831 -0.395538 -0.021535
5 0.067123 0.145948 0.096729
6 -0.590690 -0.396824 -0.031039
7 0.011073 -0.338077 0.046078
8 -0.004420 0.041124 0.054028
9 0.344652 0.680900 0.538139
10 0.427140 -0.170411 0.108346
11 -0.006184 0.319004 0.089652
12 -0.013867 -0.704566 0.716603
13 0.350645 -0.130044 0.306738
14 0.010649 -0.073130 0.087160
15 -0.352398 -0.117879 0.328495
16 -0.001942 -0.069760 0.087916
17 0.014437 -0.219999 0.119267
18 0.005039 0.097916 0.228667
19 -0.052243 -0.071003 0.045294
20 0.548533 0.067781 0.003765
21 0.053809 -0.063026 0.049311
22 -0.546463 0.126817 -0.042369
23 -0.018023 0.135077 0.075492
24 -0.024339 0.189370 0.065786
25 -0.010278 -0.004672 0.144594
26 0.036525 0.084529 0.075191
27 0.005111 -0.009906 0.138533
28 -0.041607 0.058190 0.065515
29 0.005199 -0.036523 0.175869
30 0.003389 0.173250 0.121431
31 0.030600 0.018401 0.043758
32 0.185361 0.019498 0.418034
33 -0.014744 0.013000 0.043131
34 -0.172468 0.023716 0.445428
35 -0.009447 -0.000704 0.036737
36 -0.002351 0.069928 0.090245
37 0.011784 -0.091828 0.145516
38 0.004846 0.005233 0.081662
39 -0.033471 -0.007659 -0.000153
40 0.111659 -0.040502 0.116440
41 0.018556 -0.023832 0.002542
42 -0.108834 -0.050152 0.114627
43 -0.020530 0.020784 0.111367
44 -0.046724 -0.185549 0.171050
45 -0.007209 0.006405 0.100384
46 -0.020557 -0.019125 0.115285
47 0.020239 0.062972 0.095638
48 0.048378 -0.149535 0.173622
49 -0.000849 -0.002825 0.005269
50 -0.002122 -0.022990 -0.013943
51 0.005608 0.000516 -0.213021
52 0.028272 -0.026527 0.000168
53 -0.004539 -0.000803 -0.200466
54 -0.025117 -0.034134 0.001163
55 -0.002390 0.027189 0.006160
56 0.004730 0.018745 -0.146934
57 -0.003465 0.022587 -0.044349
58 -0.009535 0.009471 -0.222545
59 -0.000961 0.026940 -0.044628
60 0.001117 0.051808 -0.384365
61 -0.007862 -0.005681 0.043261
62 -0.006398 -0.036246 0.008398
63 0.005634 -0.001256 0.033816
64 0.014406 -0.025774 0.008588
65 0.010955 -0.002812 0.040387
66 -0.000490 -0.026154 0.019458
67 -0.001832 -0.020345 -0.093589
68 -0.000933 0.024466 -0.112214
69 -0.006871 -0.018978 -0.074023
70 -0.006208 0.021706 -0.079280
71 0.012311 -0.011398 -0.083194
72 0.009806 0.028410 -0.085452
73 0.000871 0.006460 -0.032454
74 -0.000897 0.012739 -0.023616
75 0.002462 0.006329 -0.028307
76 0.003070 0.013627 -0.015875
77 0.001105 0.005486 -0.033461
78 0.002729 0.011592 -0.025100
79 0.000523 0.001584 0.004406
80 0.000388 -0.005652 0.010782
81 0.000327 0.000095 0.000686
82 0.000935 -0.004653 0.011271
83 0.001844 -0.000451 0.007051
84 0.000127 -0.007021 0.018190
85 0.001069 0.036010 0.087534
86 0.000466 0.034169 0.082228
87 -0.002296 0.042045 0.094574
88 -0.003718 0.035118 0.086401
89 -0.000892 0.034215 0.093636
90 0.000278 0.033610 0.087960
91 0.000528 -0.018405 -0.097835
92 -0.000052 -0.015990 -0.108627
93 0.000751 -0.019389 -0.103437
94 0.001052 -0.018380 -0.108541
95 -0.002193 -0.020878 -0.105996
96 -0.001528 -0.011159 -0.105535
97 0.000288 0.021556 0.155669
98 0.001034 0.021430 0.158601
99 -0.000406 0.022151 0.156855
100 0.000346 0.022169 0.158166
101 0.000638 0.021022 0.156675
102 0.000237 0.021581 0.158599
103 0.002061 -0.017000 0.016316
104 0.002117 -0.018984 0.017741
105 -0.001086 -0.016452 0.014673
106 -0.000681 -0.018416 0.014960
107 -0.000591 -0.015396 0.015774
108 -0.000266 -0.017690 0.018483
109 -0.000278 -0.169630 -0.169633
110 0.000469 -0.169506 -0.171121
111 0.000211 -0.168674 -0.169883
112 -0.000477 -0.168914 -0.170690
113 -0.001000 -0.167740 -0.171028
114 -0.000917 -0.169477 -0.171037
115 -0.000486 0.069672 -0.203135
116 -0.001099 0.070397 -0.203364
117 -0.000275 0.069315 -0.201963
118 -0.000752 0.068596 -0.204298
119 0.000459 0.066695 -0.203546
120 -0.000017 0.070207 -0.202880
121 -0.000073 0.066785 -0.341841
122 -0.000309 0.066409 -0.339141
123 0.000010 0.067683 -0.336349
124 0.000263 0.067529 -0.335923
125 -0.000061 0.066181 -0.349745
126 0.000250 0.065093 -0.350474
127 -0.000018 -0.030108 -0.205359
128 -0.000018 -0.030629 -0.207718
129 0.000038 -0.030938 -0.210284
130 -0.000041 -0.031005 -0.209899
131 -0.000006 -0.028985 -0.197054
132 -0.000009 -0.029014 -0.196108
133 -0.000047 -0.583196 -1.181045
----------------------------------------
Tot 0.035588 -1.128276 -0.797638
----------------------------------------
Max 1.181045
Res 0.164077 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.181045 constrained
Stress-tensor-Voigt (kbar): -22.00 -21.12 -14.34 0.02 0.22 -0.01
(Free)E + p*V (eV/cell) -117913.8448
Target enthalpy (eV/cell) -117977.2222
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 6.718 1.866 -0.033 1.656 1.785 1.684 -0.078 -0.111 -0.080
0.006 0.005 0.004 0.006 0.007
2 6.750 1.847 -0.027 1.649 1.908 1.636 -0.078 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
3 6.739 1.848 -0.026 1.632 1.910 1.633 -0.075 -0.138 -0.074
0.007 0.006 0.004 0.006 0.007
4 6.746 1.854 -0.029 1.629 1.887 1.665 -0.075 -0.138 -0.078
0.006 0.006 0.004 0.006 0.006
5 6.737 1.848 -0.026 1.631 1.909 1.632 -0.075 -0.137 -0.074
0.007 0.006 0.004 0.006 0.007
6 6.745 1.854 -0.028 1.628 1.887 1.666 -0.075 -0.138 -0.078
0.006 0.006 0.004 0.006 0.006
7 6.741 1.846 -0.025 1.617 1.908 1.656 -0.074 -0.138 -0.077
0.007 0.006 0.004 0.006 0.006
8 6.742 1.847 -0.026 1.620 1.912 1.646 -0.075 -0.137 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.717 1.866 -0.033 1.656 1.781 1.686 -0.078 -0.109 -0.080
0.006 0.005 0.004 0.006 0.007
10 6.750 1.847 -0.027 1.649 1.907 1.636 -0.078 -0.139 -0.075
0.007 0.006 0.004 0.006 0.007
11 6.740 1.849 -0.027 1.653 1.898 1.624 -0.077 -0.136 -0.073
0.007 0.006 0.004 0.006 0.007
12 6.763 1.848 -0.036 1.751 1.720 1.735 -0.101 -0.088 -0.095
0.008 0.007 0.006 0.004 0.006
25 6.810 1.858 -0.042 1.760 1.762 1.751 -0.103 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
26 6.814 1.859 -0.043 1.756 1.769 1.754 -0.102 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.810 1.858 -0.042 1.760 1.761 1.751 -0.104 -0.110 -0.100
0.007 0.008 0.006 0.008 0.007
28 6.813 1.859 -0.043 1.756 1.768 1.754 -0.102 -0.112 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.821 1.858 -0.044 1.765 1.769 1.754 -0.105 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.818 1.857 -0.043 1.763 1.759 1.764 -0.104 -0.109 -0.105
0.007 0.008 0.006 0.008 0.007
31 6.810 1.859 -0.043 1.756 1.764 1.752 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.830 1.858 -0.045 1.769 1.766 1.768 -0.107 -0.109 -0.106
0.007 0.008 0.006 0.008 0.007
33 6.810 1.859 -0.043 1.757 1.764 1.752 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.830 1.858 -0.045 1.769 1.766 1.767 -0.107 -0.109 -0.106
0.007 0.008 0.006 0.008 0.007
35 6.810 1.859 -0.043 1.755 1.764 1.753 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.810 1.859 -0.043 1.754 1.767 1.752 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.768 1.758 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.823 1.854 -0.042 1.769 1.755 1.767 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.830 1.854 -0.043 1.771 1.762 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.771 1.762 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.824 1.854 -0.042 1.770 1.757 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.825 1.856 -0.043 1.766 1.761 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.830 1.856 -0.043 1.768 1.764 1.769 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.043 1.766 1.760 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 1.763 1.770 -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 6.836 1.855 -0.044 1.770 1.768 1.772 -0.107 -0.108 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.765 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.816 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 6.817 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 1.766 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 1.760 -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 11.140 0.327 0.245 1.958 1.975 1.964 1.977 1.952 0.010
0.009 0.010 0.009 0.010 0.233 0.233 0.228
14 11.119 0.295 0.264 1.950 1.973 1.960 1.973 1.946 0.011
0.010 0.011 0.010 0.011 0.233 0.236 0.234
15 11.140 0.328 0.244 1.958 1.976 1.964 1.977 1.952 0.010
0.009 0.010 0.009 0.010 0.233 0.233 0.227
16 11.119 0.295 0.264 1.950 1.973 1.960 1.973 1.946 0.011
0.010 0.011 0.010 0.011 0.232 0.236 0.234
17 11.154 0.315 0.257 1.963 1.970 1.966 1.977 1.959 0.009
0.009 0.010 0.007 0.009 0.239 0.236 0.228
18 11.146 0.334 0.239 1.961 1.980 1.967 1.975 1.966 0.009
0.007 0.009 0.008 0.009 0.212 0.232 0.240
19 11.121 0.299 0.262 1.948 1.974 1.960 1.973 1.949 0.011
0.010 0.012 0.010 0.011 0.233 0.236 0.232
20 11.180 0.309 0.279 1.971 1.976 1.965 1.974 1.971 0.007
0.007 0.008 0.007 0.008 0.234 0.238 0.227
21 11.120 0.299 0.262 1.948 1.974 1.960 1.973 1.950 0.011
0.010 0.012 0.010 0.011 0.233 0.236 0.232
22 11.181 0.307 0.281 1.971 1.976 1.965 1.974 1.971 0.007
0.007 0.008 0.007 0.008 0.234 0.238 0.227
23 11.113 0.299 0.262 1.948 1.973 1.960 1.974 1.945 0.012
0.010 0.012 0.010 0.012 0.230 0.234 0.231
24 11.135 0.305 0.261 1.955 1.972 1.962 1.975 1.947 0.010
0.010 0.011 0.009 0.011 0.233 0.237 0.238
37 11.163 0.330 0.241 1.973 1.979 1.971 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.231 0.225 0.233
38 11.161 0.323 0.245 1.972 1.979 1.970 1.979 1.971 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.232
39 11.154 0.306 0.254 1.973 1.979 1.971 1.979 1.971 0.006
0.005 0.006 0.005 0.007 0.230 0.228 0.234
40 11.164 0.328 0.242 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
41 11.154 0.306 0.254 1.973 1.979 1.971 1.979 1.971 0.006
0.005 0.006 0.005 0.007 0.230 0.228 0.234
42 11.164 0.328 0.242 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.231
43 11.162 0.328 0.242 1.973 1.978 1.971 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
44 11.158 0.311 0.252 1.974 1.978 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.232
45 11.160 0.322 0.245 1.973 1.978 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.234
46 11.138 0.282 0.264 1.973 1.978 1.971 1.979 1.973 0.006
0.005 0.006 0.005 0.006 0.231 0.226 0.232
47 11.162 0.327 0.242 1.973 1.978 1.971 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
48 11.157 0.310 0.252 1.974 1.978 1.970 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.232
61 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
62 11.166 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 0.232
63 11.165 0.321 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.162 0.316 0.246 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
65 11.166 0.322 0.243 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.162 0.316 0.246 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
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 0.231 0.228 0.230
68 11.172 0.337 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.231
69 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
70 11.171 0.337 0.234 1.976 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
71 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
72 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
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.169 0.320 0.244 1.975 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 0.320 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
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 2.394 1.418 0.009 0.187 0.272 0.166 0.038 0.049 0.022
0.051 0.042 0.052 0.052 0.034
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0341
* Maximum dynamic memory allocated = 262 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.47779983 0.42602027 0.37740728 1 1 O
0.48692906 0.92132301 0.37377817 1 2 O
0.98433851 0.17132076 0.37351999 1 3 O
0.98174268 0.67274850 0.37540833 1 4 O
0.65102256 0.17131793 0.37362276 1 5 O
0.65358216 0.67276944 0.37545091 1 6 O
0.81770798 0.42111192 0.37322495 1 7 O
0.81769754 0.92223091 0.37303645 1 8 O
0.15791763 0.42636966 0.37757586 1 9 O
0.14851444 0.92128338 0.37385873 1 10 O
0.31773073 0.16749112 0.37397386 1 11 O
0.31769814 0.66864886 0.37794960 1 12 O
0.64798490 0.33875897 0.36499382 2 13 Zn
0.65232157 0.83779686 0.36414056 2 14 Zn
0.98759724 0.33883536 0.36506738 2 15 Zn
0.98312537 0.83782493 0.36416335 2 16 Zn
0.31765068 0.33468541 0.36370829 2 17 Zn
0.31769981 0.83848123 0.36456785 2 18 Zn
0.48521900 0.08760188 0.36397715 2 19 Zn
0.49399424 0.58966016 0.36116137 2 20 Zn
0.15026199 0.08752962 0.36400097 2 21 Zn
0.14126889 0.58957542 0.36111285 2 22 Zn
0.81765588 0.08851422 0.36400728 2 23 Zn
0.81764833 0.58794567 0.36422550 2 24 Zn
0.64947539 0.33019687 0.32204020 1 25 O
0.65051211 0.82823551 0.32148660 1 26 O
0.98599969 0.33038661 0.32211359 1 27 O
0.98490618 0.82839388 0.32153214 1 28 O
0.31768504 0.32998504 0.32149698 1 29 O
0.31767534 0.82639378 0.32236654 1 30 O
0.48407028 0.08072039 0.32099457 1 31 O
0.48353453 0.58106722 0.31926608 1 32 O
0.15148590 0.08062410 0.32105790 1 33 O
0.15199903 0.58096218 0.31921442 1 34 O
0.81755606 0.08096533 0.32106789 1 35 O
0.81755019 0.58076388 0.32119822 1 36 O
0.81768493 0.41239976 0.30916234 2 37 Zn
0.81767861 0.91266389 0.30911771 2 38 Zn
0.15107178 0.41152181 0.30827451 2 39 Zn
0.15138758 0.91252881 0.30904719 2 40 Zn
0.48434951 0.41161080 0.30833895 2 41 Zn
0.48405125 0.91254701 0.30907776 2 42 Zn
0.65097855 0.16323055 0.30770684 2 43 Zn
0.65295713 0.66397655 0.30713750 2 44 Zn
0.31772624 0.16288834 0.30756906 2 45 Zn
0.31782538 0.66466335 0.30664807 2 46 Zn
0.98444479 0.16317821 0.30787374 2 47 Zn
0.98239646 0.66387059 0.30720613 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
0.31610462 0.56027488 0.40667815 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 -9.0671 D
Electric field for dipole correction = 0.000000 0.000000 0.002506 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117978.3700 -117976.6442 -117976.7418 0.7156 -5.0657
Dipole moment in unit cell = 0.0000 0.0000 23.3653 D
Electric field for dipole correction = 0.000000 0.000000 -0.006458 Ry/Bohr/e
siesta: 2 -118085.9990 -117970.1002 -117970.1603 2.2241 -1.5789
Dipole moment in unit cell = 0.0000 0.0000 -8.1851 D
Electric field for dipole correction = 0.000000 0.000000 0.002262 Ry/Bohr/e
siesta: 3 -117977.9095 -117976.6620 -117976.7891 0.5971 -5.0653
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: 4 -117977.6484 -117976.6466 -117976.7082 0.3924 -5.0370
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: 5 -117977.5727 -117976.6696 -117976.7793 0.3417 -5.0328
Dipole moment in unit cell = 0.0000 0.0000 -7.5100 D
Electric field for dipole correction = 0.000000 0.000000 0.002076 Ry/Bohr/e
siesta: 6 -117977.6012 -117976.6832 -117976.7582 0.3940 -5.0232
Dipole moment in unit cell = 0.0000 0.0000 -7.3915 D
Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e
siesta: 7 -117977.4984 -117976.7312 -117976.8003 0.0504 -4.9666
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 -117977.5057 -117976.7256 -117976.8256 0.0918 -4.9801
Dipole moment in unit cell = 0.0000 0.0000 -7.3878 D
Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e
siesta: 9 -117977.5090 -117976.7425 -117976.8338 0.1277 -4.9835
Dipole moment in unit cell = 0.0000 0.0000 -7.1358 D
Electric field for dipole correction = 0.000000 0.000000 0.001972 Ry/Bohr/e
siesta: 10 -117977.5089 -117976.9077 -117976.9954 0.1667 -5.0120
Dipole moment in unit cell = 0.0000 0.0000 -7.1003 D
Electric field for dipole correction = 0.000000 0.000000 0.001963 Ry/Bohr/e
siesta: 11 -117977.5114 -117976.9601 -117977.0397 0.1704 -5.0157
Dipole moment in unit cell = 0.0000 0.0000 -7.0243 D
Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e
siesta: 12 -117977.4904 -117977.1330 -117977.2113 0.0284 -4.9994
Dipole moment in unit cell = 0.0000 0.0000 -7.0314 D
Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e
siesta: 13 -117977.4891 -117977.1370 -117977.2286 0.0313 -4.9970
Dipole moment in unit cell = 0.0000 0.0000 -6.9298 D
Electric field for dipole correction = 0.000000 0.000000 0.001915 Ry/Bohr/e
siesta: 14 -117977.4831 -117977.2354 -117977.3280 0.0519 -5.0127
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: 15 -117977.4849 -117977.2816 -117977.3769 0.0090 -5.0241
Dipole moment in unit cell = 0.0000 0.0000 -6.9088 D
Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e
siesta: 16 -117977.4872 -117977.3103 -117977.4023 0.0501 -5.0295
Dipole moment in unit cell = 0.0000 0.0000 -6.9006 D
Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e
siesta: 17 -117977.4834 -117977.3506 -117977.4399 0.0196 -5.0267
Dipole moment in unit cell = 0.0000 0.0000 -6.9661 D
Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e
siesta: 18 -117977.4829 -117977.3815 -117977.4731 0.0290 -5.0196
Dipole moment in unit cell = 0.0000 0.0000 -6.9619 D
Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e
siesta: 19 -117977.4819 -117977.4064 -117977.4971 0.0260 -5.0198
Dipole moment in unit cell = 0.0000 0.0000 -6.9375 D
Electric field for dipole correction = 0.000000 0.000000 0.001918 Ry/Bohr/e
siesta: 20 -117977.4801 -117977.4105 -117977.5017 0.0123 -5.0218
Dipole moment in unit cell = 0.0000 0.0000 -6.9458 D
Electric field for dipole correction = 0.000000 0.000000 0.001920 Ry/Bohr/e
siesta: 21 -117977.4786 -117977.4380 -117977.5306 0.0039 -5.0199
Dipole moment in unit cell = 0.0000 0.0000 -6.9399 D
Electric field for dipole correction = 0.000000 0.000000 0.001918 Ry/Bohr/e
siesta: 22 -117977.4790 -117977.4436 -117977.5374 0.0039 -5.0207
Dipole moment in unit cell = 0.0000 0.0000 -6.9344 D
Electric field for dipole correction = 0.000000 0.000000 0.001917 Ry/Bohr/e
siesta: 23 -117977.4791 -117977.4511 -117977.5446 0.0042 -5.0210
Dipole moment in unit cell = 0.0000 0.0000 -6.9238 D
Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 24 -117977.4789 -117977.4686 -117977.5619 0.0021 -5.0227
Dipole moment in unit cell = 0.0000 0.0000 -6.9253 D
Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 25 -117977.4790 -117977.4748 -117977.5684 0.0034 -5.0224
Dipole moment in unit cell = 0.0000 0.0000 -6.9169 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 26 -117977.4790 -117977.4873 -117977.5807 0.0013 -5.0237
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: 27 -117977.4790 -117977.4860 -117977.5795 0.0013 -5.0235
Dipole moment in unit cell = 0.0000 0.0000 -6.9166 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 28 -117977.4789 -117977.4810 -117977.5745 0.0012 -5.0237
Dipole moment in unit cell = 0.0000 0.0000 -6.9161 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 29 -117977.4788 -117977.4794 -117977.5729 0.0012 -5.0238
Dipole moment in unit cell = 0.0000 0.0000 -6.9168 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 30 -117977.4788 -117977.4778 -117977.5714 0.0012 -5.0239
Dipole moment in unit cell = 0.0000 0.0000 -6.9189 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 31 -117977.4787 -117977.4791 -117977.5726 0.0009 -5.0236
Dipole moment in unit cell = 0.0000 0.0000 -6.9197 D
Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e
siesta: 32 -117977.4787 -117977.4781 -117977.5717 0.0006 -5.0234
Dipole moment in unit cell = 0.0000 0.0000 -6.9203 D
Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e
siesta: 33 -117977.4786 -117977.4777 -117977.5713 0.0006 -5.0233
Dipole moment in unit cell = 0.0000 0.0000 -6.9246 D
Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 34 -117977.4786 -117977.4809 -117977.5745 0.0009 -5.0229
Dipole moment in unit cell = 0.0000 0.0000 -6.9247 D
Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 35 -117977.4786 -117977.4815 -117977.5751 0.0010 -5.0229
Dipole moment in unit cell = 0.0000 0.0000 -6.9238 D
Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 36 -117977.4786 -117977.4827 -117977.5763 0.0007 -5.0230
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: 37 -117977.4786 -117977.4827 -117977.5763 0.0007 -5.0230
Dipole moment in unit cell = 0.0000 0.0000 -6.9230 D
Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 38 -117977.4786 -117977.4812 -117977.5748 0.0005 -5.0228
Dipole moment in unit cell = 0.0000 0.0000 -6.9223 D
Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e
siesta: 39 -117977.4786 -117977.4802 -117977.5739 0.0003 -5.0228
Dipole moment in unit cell = 0.0000 0.0000 -6.9221 D
Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e
siesta: E_KS(eV) = -117977.4798
siesta: Atomic forces (eV/Ang):
1 -0.554862 0.772012 0.523950
2 -0.327949 -0.209133 0.007261
3 0.060536 0.054510 0.091513
4 0.412435 -0.230549 -0.029729
5 -0.049043 0.054752 0.079604
6 -0.398619 -0.223525 -0.037769
7 0.006781 -0.081753 0.069254
8 -0.001361 0.007486 0.051262
9 0.567405 0.792983 0.568424
10 0.326869 -0.208251 0.001470
11 -0.001941 0.313201 0.006058
12 -0.016657 -1.065857 0.873341
13 0.202339 -0.073503 0.443009
14 -0.121138 -0.105875 0.178860
15 -0.208113 -0.074686 0.429965
16 0.123389 -0.099479 0.181192
17 0.015772 -0.148723 0.116150
18 -0.003200 0.536970 0.297888
19 -0.063992 -0.067498 0.090968
20 0.533297 -0.208279 -0.219376
21 0.057606 -0.070370 0.096675
22 -0.522708 -0.177755 -0.260487
23 -0.002480 0.032661 0.085950
24 -0.008217 0.124285 0.188514
25 -0.025301 -0.005964 0.111846
26 0.028406 0.060139 0.049311
27 0.025446 -0.005894 0.105561
28 -0.027626 0.041830 0.038362
29 -0.003953 -0.003092 0.184592
30 0.001828 0.112889 0.083672
31 0.027845 0.022432 0.030475
32 0.081391 0.030843 0.640673
33 -0.022805 0.021181 0.023409
34 -0.080501 0.032834 0.663704
35 0.000771 0.021771 0.010302
36 0.007139 0.053060 0.087555
37 0.009161 -0.044346 0.176400
38 0.010384 0.022455 0.085106
39 -0.020488 0.028400 0.076862
40 0.026511 -0.003097 0.149729
41 0.017143 0.023783 0.089903
42 -0.034629 -0.005328 0.143051
43 -0.009107 0.019794 0.124041
44 -0.052166 -0.151025 0.234314
45 -0.005139 -0.015298 0.131349
46 -0.016881 -0.065693 0.274310
47 0.005393 0.037187 0.140990
48 0.043540 -0.128124 0.269170
49 0.000383 -0.010114 0.072258
50 -0.001338 -0.027953 0.013306
51 0.011886 -0.011527 -0.302355
52 0.036958 -0.034882 0.036762
53 -0.011975 -0.013324 -0.280880
54 -0.034662 -0.042417 0.039447
55 -0.006150 0.040340 0.054636
56 0.012055 0.021763 -0.172128
57 0.001177 0.036271 0.000967
58 -0.015951 0.012629 -0.261288
59 -0.001826 0.041304 -0.011536
60 0.000311 0.062335 -0.455257
61 -0.009250 -0.010735 0.039645
62 -0.008676 -0.035725 -0.009850
63 0.010679 -0.004230 0.026469
64 0.023004 -0.015360 -0.002015
65 0.007296 -0.005873 0.031959
66 -0.006853 -0.015136 0.006970
67 -0.000062 -0.032996 -0.130713
68 -0.000008 0.034720 -0.139880
69 -0.021417 -0.028422 -0.101659
70 -0.011531 0.027864 -0.090169
71 0.025015 -0.021434 -0.108531
72 0.014243 0.032694 -0.095082
73 0.001179 0.007229 -0.028196
74 -0.000526 0.011062 -0.017046
75 0.001487 0.006522 -0.021839
76 0.001557 0.011419 -0.004629
77 0.001821 0.005699 -0.026475
78 0.003898 0.009352 -0.012995
79 0.000218 0.003809 0.015241
80 0.000170 -0.007410 0.016728
81 0.002148 0.002309 0.008809
82 0.002389 -0.005885 0.015977
83 0.000308 0.001837 0.014551
84 -0.001108 -0.008014 0.022244
85 0.000033 0.034799 0.084209
86 -0.001083 0.036282 0.078182
87 -0.002118 0.040188 0.090363
88 -0.003442 0.037476 0.080537
89 -0.000033 0.033111 0.090675
90 0.001556 0.035786 0.084448
91 -0.000407 -0.019360 -0.103811
92 -0.000636 -0.016089 -0.111809
93 0.000543 -0.019302 -0.107085
94 0.000833 -0.017825 -0.110432
95 -0.001048 -0.021662 -0.111645
96 -0.000730 -0.011199 -0.108520
97 0.000254 0.022137 0.157269
98 0.001003 0.020788 0.160429
99 -0.000126 0.022641 0.157888
100 0.000697 0.021573 0.159667
101 0.000400 0.021476 0.157635
102 -0.000051 0.020969 0.159996
103 0.002133 -0.017138 0.017603
104 0.002169 -0.019296 0.018282
105 -0.001324 -0.016491 0.016406
106 -0.000937 -0.018635 0.015679
107 -0.000389 -0.015370 0.017627
108 -0.000086 -0.017884 0.019298
109 -0.000028 -0.169678 -0.169871
110 0.000626 -0.168927 -0.171779
111 -0.000014 -0.168703 -0.170148
112 -0.000594 -0.168303 -0.171403
113 -0.001028 -0.167796 -0.171073
114 -0.000951 -0.169052 -0.171433
115 -0.000703 0.069078 -0.203414
116 -0.001233 0.070661 -0.203446
117 -0.000091 0.068720 -0.202196
118 -0.000660 0.068846 -0.204331
119 0.000494 0.066181 -0.204058
120 0.000019 0.070484 -0.203101
121 -0.000159 0.066888 -0.341958
122 -0.000341 0.066182 -0.339214
123 0.000006 0.067772 -0.336515
124 0.000281 0.067288 -0.336018
125 0.000003 0.066289 -0.349859
126 0.000282 0.064851 -0.350544
127 -0.000027 -0.030038 -0.205139
128 -0.000021 -0.030580 -0.207495
129 0.000038 -0.030878 -0.210072
130 -0.000040 -0.030973 -0.209673
131 0.000003 -0.028912 -0.196836
132 -0.000008 -0.028963 -0.195886
133 -0.002735 -0.890748 -1.667083
----------------------------------------
Tot 0.029693 -1.351255 -0.377574
----------------------------------------
Max 1.667083
Res 0.190720 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.667083 constrained
Stress-tensor-Voigt (kbar): -20.82 -20.06 -13.49 0.03 0.39 -0.01
(Free)E + p*V (eV/cell) -117917.6080
Target enthalpy (eV/cell) -117977.5735
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 6.699 1.867 -0.031 1.658 1.748 1.688 -0.077 -0.100 -0.080
0.006 0.005 0.004 0.005 0.007
2 6.742 1.848 -0.026 1.647 1.903 1.632 -0.077 -0.138 -0.075
0.006 0.006 0.004 0.006 0.006
3 6.738 1.848 -0.026 1.632 1.909 1.633 -0.075 -0.137 -0.075
0.006 0.006 0.004 0.006 0.007
4 6.743 1.856 -0.029 1.630 1.881 1.664 -0.075 -0.137 -0.077
0.006 0.006 0.004 0.006 0.006
5 6.737 1.849 -0.026 1.631 1.909 1.632 -0.075 -0.137 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.742 1.856 -0.029 1.629 1.881 1.664 -0.075 -0.137 -0.077
0.006 0.006 0.004 0.006 0.006
7 6.742 1.846 -0.026 1.620 1.908 1.655 -0.075 -0.138 -0.077
0.007 0.006 0.004 0.006 0.006
8 6.739 1.848 -0.026 1.622 1.908 1.644 -0.075 -0.137 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.698 1.866 -0.031 1.659 1.744 1.690 -0.077 -0.099 -0.080
0.006 0.005 0.004 0.005 0.007
10 6.742 1.848 -0.026 1.648 1.902 1.632 -0.077 -0.138 -0.075
0.006 0.006 0.004 0.006 0.006
11 6.738 1.850 -0.027 1.655 1.893 1.623 -0.077 -0.135 -0.074
0.006 0.006 0.004 0.006 0.006
12 6.759 1.844 -0.035 1.750 1.706 1.745 -0.101 -0.085 -0.096
0.009 0.007 0.006 0.004 0.006
25 6.806 1.858 -0.042 1.760 1.757 1.750 -0.103 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
26 6.812 1.859 -0.043 1.757 1.767 1.753 -0.102 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.806 1.858 -0.042 1.760 1.756 1.749 -0.103 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
28 6.812 1.859 -0.043 1.757 1.767 1.753 -0.102 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.818 1.858 -0.044 1.766 1.763 1.755 -0.105 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.815 1.858 -0.043 1.763 1.756 1.763 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
31 6.809 1.859 -0.043 1.756 1.762 1.752 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.826 1.858 -0.045 1.767 1.762 1.766 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
33 6.809 1.859 -0.043 1.756 1.762 1.753 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.826 1.858 -0.045 1.768 1.762 1.766 -0.106 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
35 6.809 1.859 -0.043 1.754 1.763 1.754 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.809 1.859 -0.042 1.752 1.766 1.753 -0.102 -0.111 -0.101
0.007 0.008 0.006 0.008 0.007
49 6.823 1.854 -0.042 1.767 1.758 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.823 1.854 -0.042 1.769 1.755 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.832 1.854 -0.043 1.773 1.762 1.770 -0.107 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.773 1.763 1.769 -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 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.825 1.856 -0.043 1.765 1.761 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.831 1.856 -0.044 1.768 1.765 1.770 -0.106 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.043 1.766 1.760 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.831 1.855 -0.044 1.769 1.764 1.771 -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 1.763 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.838 1.855 -0.044 1.771 1.768 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 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.767 -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 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.747 1.769 -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 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.760 -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 1.760 -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 11.145 0.337 0.240 1.960 1.976 1.965 1.978 1.953 0.010
0.009 0.010 0.008 0.010 0.233 0.233 0.225
14 11.127 0.303 0.261 1.951 1.973 1.961 1.973 1.948 0.011
0.010 0.011 0.010 0.011 0.233 0.236 0.235
15 11.146 0.338 0.239 1.960 1.976 1.965 1.978 1.953 0.010
0.009 0.010 0.008 0.010 0.233 0.233 0.225
16 11.127 0.303 0.261 1.951 1.973 1.961 1.973 1.948 0.011
0.010 0.011 0.010 0.011 0.233 0.236 0.235
17 11.165 0.328 0.253 1.967 1.970 1.967 1.978 1.961 0.008
0.009 0.009 0.007 0.008 0.240 0.235 0.225
18 11.145 0.332 0.238 1.960 1.979 1.966 1.975 1.966 0.009
0.007 0.009 0.008 0.009 0.212 0.232 0.241
19 11.125 0.305 0.259 1.948 1.974 1.960 1.973 1.951 0.011
0.010 0.012 0.010 0.011 0.234 0.236 0.232
20 11.183 0.314 0.278 1.972 1.976 1.966 1.974 1.972 0.007
0.007 0.008 0.006 0.007 0.233 0.236 0.226
21 11.125 0.305 0.259 1.948 1.973 1.960 1.973 1.951 0.011
0.010 0.012 0.010 0.011 0.234 0.236 0.232
22 11.183 0.312 0.280 1.972 1.976 1.966 1.974 1.972 0.007
0.007 0.008 0.006 0.007 0.233 0.236 0.227
23 11.114 0.300 0.261 1.948 1.973 1.960 1.973 1.947 0.012
0.010 0.012 0.010 0.012 0.231 0.234 0.231
24 11.144 0.315 0.255 1.958 1.973 1.964 1.976 1.948 0.010
0.009 0.011 0.009 0.010 0.233 0.237 0.237
37 11.168 0.339 0.235 1.973 1.979 1.972 1.979 1.971 0.006
0.005 0.007 0.005 0.006 0.231 0.225 0.233
38 11.164 0.328 0.242 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.232
39 11.156 0.308 0.253 1.974 1.979 1.971 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.230 0.229 0.234
40 11.167 0.333 0.239 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
41 11.156 0.309 0.252 1.973 1.979 1.971 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.230 0.229 0.234
42 11.167 0.334 0.239 1.972 1.979 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
43 11.167 0.335 0.238 1.973 1.978 1.971 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
44 11.160 0.313 0.251 1.974 1.978 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.233
45 11.163 0.327 0.242 1.973 1.978 1.972 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.234
46 11.143 0.289 0.261 1.974 1.978 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.231 0.227 0.232
47 11.166 0.335 0.238 1.973 1.978 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
48 11.159 0.311 0.252 1.974 1.978 1.971 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.233
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 11.166 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 11.161 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 0.227 0.232
65 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
66 11.161 0.315 0.246 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 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 11.173 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 0.338 0.233 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
70 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
72 11.171 0.338 0.234 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 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 11.169 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 0.320 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
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 0.006 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 0.200 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 2.376 1.336 0.009 0.199 0.266 0.186 0.045 0.052 0.028
0.062 0.044 0.057 0.053 0.041
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 267 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
0.47578046 0.42876430 0.37908058 1 1 O
0.48626637 0.92122521 0.37434766 1 2 O
0.98417863 0.17203701 0.37389154 1 3 O
0.98290131 0.67215138 0.37620060 1 4 O
0.65123112 0.17199717 0.37399849 1 5 O
0.65248685 0.67217445 0.37622736 1 6 O
0.81775625 0.42031952 0.37358227 1 7 O
0.81770126 0.92277479 0.37336750 1 8 O
0.16002340 0.42919122 0.37928036 1 9 O
0.14916040 0.92117085 0.37443728 1 10 O
0.31771163 0.16748492 0.37444396 1 11 O
0.31770094 0.66918020 0.37836842 1 12 O
0.64765312 0.33911351 0.36551799 2 13 Zn
0.65265707 0.83775145 0.36427139 2 14 Zn
0.98800420 0.33922447 0.36561748 2 15 Zn
0.98282371 0.83776666 0.36429400 2 16 Zn
0.31765992 0.33438686 0.36388221 2 17 Zn
0.31771471 0.83602563 0.36515830 2 18 Zn
0.48532479 0.08746623 0.36407497 2 19 Zn
0.49417544 0.59141292 0.36124597 2 20 Zn
0.15015625 0.08740688 0.36409697 2 21 Zn
0.14104653 0.59144290 0.36117492 2 22 Zn
0.81762178 0.08909795 0.36411527 2 23 Zn
0.81759850 0.58821568 0.36441266 2 24 Zn
0.64905063 0.33052651 0.32246042 1 25 O
0.65045730 0.82823877 0.32168687 1 26 O
0.98641568 0.33070129 0.32254389 1 27 O
0.98493946 0.82834217 0.32173151 1 28 O
0.31770574 0.33014059 0.32176703 1 29 O
0.31768290 0.82642493 0.32278948 1 30 O
0.48405841 0.08060775 0.32114715 1 31 O
0.48414412 0.58088059 0.31897289 1 32 O
0.15153684 0.08049284 0.32121976 1 33 O
0.15142417 0.58077414 0.31891322 1 34 O
0.81751997 0.08096737 0.32122567 1 35 O
0.81751377 0.58080334 0.32144119 1 36 O
0.81770184 0.41210298 0.30924823 2 37 Zn
0.81767818 0.91262865 0.30915320 2 38 Zn
0.15098984 0.41114547 0.30799895 2 39 Zn
0.15182585 0.91229333 0.30907470 2 40 Zn
0.48439132 0.41124013 0.30808495 2 41 Zn
0.48363367 0.91230547 0.30911310 2 42 Zn
0.65089355 0.16343917 0.30777597 2 43 Zn
0.65340868 0.66395403 0.30705814 2 44 Zn
0.31771846 0.16293843 0.30758212 2 45 Zn
0.31782289 0.66528368 0.30647598 2 46 Zn
0.98452361 0.16344753 0.30792637 2 47 Zn
0.98192586 0.66386725 0.30709281 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
0.31606093 0.55139278 0.40564748 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 -9.1361 D
Electric field for dipole correction = 0.000000 0.000000 0.002525 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117978.6992 -117977.0814 -117977.1750 0.6313 -5.0616
Dipole moment in unit cell = 0.0000 0.0000 21.0786 D
Electric field for dipole correction = 0.000000 0.000000 -0.005826 Ry/Bohr/e
siesta: 2 -118066.8232 -117971.6729 -117971.7393 2.3677 -1.8107
Dipole moment in unit cell = 0.0000 0.0000 -8.1880 D
Electric field for dipole correction = 0.000000 0.000000 0.002263 Ry/Bohr/e
siesta: 3 -117978.2698 -117977.1120 -117977.2680 0.5305 -5.0732
Dipole moment in unit cell = 0.0000 0.0000 -6.6444 D
Electric field for dipole correction = 0.000000 0.000000 0.001837 Ry/Bohr/e
siesta: 4 -117977.9232 -117977.1237 -117977.1897 0.0702 -5.0390
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: 5 -117977.9941 -117977.1329 -117977.2319 0.3828 -5.0433
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: 6 -117977.9969 -117977.1321 -117977.2020 0.3855 -5.0445
Dipole moment in unit cell = 0.0000 0.0000 -7.2692 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 7 -117977.8824 -117977.1752 -117977.2452 0.1439 -4.9809
Dipole moment in unit cell = 0.0000 0.0000 -7.2680 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 8 -117977.8885 -117977.1803 -117977.2639 0.1805 -4.9880
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: 9 -117977.8884 -117977.3131 -117977.3937 0.1972 -5.0165
Dipole moment in unit cell = 0.0000 0.0000 -6.7220 D
Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e
siesta: 10 -117977.8565 -117977.4549 -117977.5293 0.0798 -5.0159
Dipole moment in unit cell = 0.0000 0.0000 -6.7496 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 11 -117977.8551 -117977.4542 -117977.5479 0.0709 -5.0139
Dipole moment in unit cell = 0.0000 0.0000 -6.7129 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 12 -117977.8577 -117977.5509 -117977.6438 0.0287 -5.0232
Dipole moment in unit cell = 0.0000 0.0000 -6.7066 D
Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e
siesta: 13 -117977.8584 -117977.6092 -117977.6980 0.0214 -5.0260
Dipole moment in unit cell = 0.0000 0.0000 -6.8041 D
Electric field for dipole correction = 0.000000 0.000000 0.001881 Ry/Bohr/e
siesta: 14 -117977.8529 -117977.7002 -117977.7881 0.0379 -5.0098
Dipole moment in unit cell = 0.0000 0.0000 -6.8426 D
Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: 15 -117977.8505 -117977.7076 -117977.7980 0.0489 -5.0037
Dipole moment in unit cell = 0.0000 0.0000 -6.8323 D
Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e
siesta: 16 -117977.8509 -117977.7106 -117977.8025 0.0357 -5.0067
Dipole moment in unit cell = 0.0000 0.0000 -6.8681 D
Electric field for dipole correction = 0.000000 0.000000 0.001898 Ry/Bohr/e
siesta: 17 -117977.8504 -117977.7498 -117977.8406 0.0234 -5.0062
Dipole moment in unit cell = 0.0000 0.0000 -6.8623 D
Electric field for dipole correction = 0.000000 0.000000 0.001897 Ry/Bohr/e
siesta: 18 -117977.8489 -117977.7739 -117977.8634 0.0220 -5.0054
Dipole moment in unit cell = 0.0000 0.0000 -6.8588 D
Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e
siesta: 19 -117977.8505 -117977.7956 -117977.8863 0.0090 -5.0111
Dipole moment in unit cell = 0.0000 0.0000 -6.8604 D
Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e
siesta: 20 -117977.8508 -117977.7963 -117977.8843 0.0129 -5.0116
Dipole moment in unit cell = 0.0000 0.0000 -6.8515 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: 21 -117977.8501 -117977.8123 -117977.9000 0.0067 -5.0122
Dipole moment in unit cell = 0.0000 0.0000 -6.8386 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 22 -117977.8503 -117977.8171 -117977.9052 0.0062 -5.0138
Dipole moment in unit cell = 0.0000 0.0000 -6.8346 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 23 -117977.8500 -117977.8233 -117977.9114 0.0054 -5.0141
Dipole moment in unit cell = 0.0000 0.0000 -6.8357 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 24 -117977.8496 -117977.8221 -117977.9105 0.0018 -5.0134
Dipole moment in unit cell = 0.0000 0.0000 -6.8390 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 25 -117977.8497 -117977.8204 -117977.9091 0.0039 -5.0133
Dipole moment in unit cell = 0.0000 0.0000 -6.8497 D
Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: 26 -117977.8495 -117977.8361 -117977.9246 0.0015 -5.0111
Dipole moment in unit cell = 0.0000 0.0000 -6.8526 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: 27 -117977.8496 -117977.8382 -117977.9267 0.0007 -5.0108
Dipole moment in unit cell = 0.0000 0.0000 -6.8511 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: 28 -117977.8496 -117977.8439 -117977.9324 0.0007 -5.0113
Dipole moment in unit cell = 0.0000 0.0000 -6.8509 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: 29 -117977.8496 -117977.8446 -117977.9331 0.0006 -5.0114
Dipole moment in unit cell = 0.0000 0.0000 -6.8490 D
Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: 30 -117977.8496 -117977.8470 -117977.9354 0.0004 -5.0118
Dipole moment in unit cell = 0.0000 0.0000 -6.8486 D
Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: E_KS(eV) = -117977.8477
siesta: Atomic forces (eV/Ang):
1 -0.787352 0.899883 0.500091
2 -0.235022 -0.249914 -0.128152
3 0.163779 -0.038654 0.055445
4 0.192466 -0.070664 -0.156753
5 -0.164735 -0.028898 0.035855
6 -0.195023 -0.060629 -0.167350
7 0.002025 0.160851 0.072542
8 0.001331 -0.022419 0.044038
9 0.797106 0.920191 0.546730
10 0.240777 -0.243842 -0.133246
11 0.001824 0.327092 -0.081250
12 -0.019583 -1.529525 1.063769
13 0.124963 -0.048718 0.348646
14 -0.232069 -0.126351 0.299078
15 -0.130681 -0.054133 0.301176
16 0.229733 -0.118035 0.301596
17 0.016723 -0.136406 0.112530
18 -0.006797 1.156862 0.295176
19 -0.066075 -0.072549 0.150723
20 0.500207 -0.240364 -0.415862
21 0.064425 -0.083680 0.154354
22 -0.479398 -0.215737 -0.447846
23 0.006663 -0.057687 0.104470
24 0.006552 0.062962 0.341824
25 -0.036555 -0.013263 0.082821
26 0.020237 0.036114 0.016021
27 0.040482 -0.011282 0.079077
28 -0.014500 0.026010 0.002326
29 -0.012596 0.035069 0.189023
30 0.000552 0.051280 0.069351
31 0.023762 0.029429 0.013576
32 -0.030160 0.041034 0.843707
33 -0.030837 0.031575 -0.000287
34 0.019778 0.042667 0.863082
35 0.010358 0.045148 -0.018262
36 0.016259 0.038032 0.070543
37 0.007081 0.023214 0.217166
38 0.007061 0.040914 0.087530
39 -0.017446 0.051055 0.161077
40 -0.033986 0.044045 0.185652
41 0.017614 0.056823 0.148943
42 0.022395 0.046121 0.169192
43 0.003769 0.015875 0.144345
44 -0.030340 -0.110206 0.293926
45 -0.002813 -0.039839 0.164967
46 -0.009865 -0.080304 0.408800
47 -0.005126 0.019998 0.180729
48 0.022066 -0.098796 0.363014
49 0.001637 -0.018438 0.137063
50 -0.000547 -0.032461 0.038747
51 0.018750 -0.023233 -0.404245
52 0.045958 -0.042963 0.071320
53 -0.020045 -0.025807 -0.372463
54 -0.044580 -0.050489 0.075656
55 -0.009966 0.054168 0.101423
56 0.018820 0.024666 -0.200719
57 0.005925 0.050565 0.044762
58 -0.021589 0.015590 -0.304484
59 -0.002747 0.057090 0.021556
60 -0.000617 0.072181 -0.529841
61 -0.010672 -0.016574 0.037184
62 -0.011082 -0.034586 -0.027133
63 0.016341 -0.008159 0.020258
64 0.032038 -0.004216 -0.011773
65 0.003052 -0.009894 0.024673
66 -0.013629 -0.003421 -0.004667
67 0.001647 -0.045395 -0.167330
68 0.000865 0.046311 -0.166554
69 -0.036263 -0.037946 -0.127876
70 -0.016829 0.034233 -0.099412
71 0.038090 -0.031599 -0.132684
72 0.018685 0.037230 -0.103038
73 0.001490 0.008319 -0.024892
74 -0.000215 0.009100 -0.011685
75 0.000325 0.007115 -0.016159
76 -0.000047 0.008883 0.005724
77 0.002682 0.006273 -0.020293
78 0.005179 0.006768 -0.001717
79 -0.000099 0.006127 0.025726
80 -0.000014 -0.009167 0.021553
81 0.004064 0.004557 0.016340
82 0.003871 -0.007071 0.019391
83 -0.001310 0.004156 0.021465
84 -0.002335 -0.008918 0.025004
85 -0.001050 0.033512 0.081571
86 -0.002751 0.038664 0.075038
87 -0.001932 0.038200 0.086641
88 -0.003153 0.040098 0.075453
89 0.000864 0.031943 0.088414
90 0.002934 0.038238 0.081856
91 -0.001418 -0.020184 -0.109446
92 -0.001243 -0.016671 -0.114188
93 0.000322 -0.018976 -0.110174
94 0.000616 -0.017699 -0.111515
95 0.000177 -0.022302 -0.116940
96 0.000095 -0.011720 -0.110696
97 0.000201 0.022803 0.158713
98 0.000939 0.020092 0.161899
99 0.000171 0.023178 0.158743
100 0.001067 0.020929 0.160838
101 0.000176 0.021970 0.158394
102 -0.000386 0.020312 0.161059
103 0.002182 -0.017327 0.018642
104 0.002199 -0.019427 0.018431
105 -0.001626 -0.016586 0.018011
106 -0.001109 -0.018654 0.016093
107 -0.000160 -0.015446 0.019307
108 0.000050 -0.017922 0.019804
109 0.000239 -0.169998 -0.170217
110 0.000766 -0.168391 -0.172494
111 -0.000241 -0.168995 -0.170525
112 -0.000698 -0.167745 -0.172168
113 -0.001064 -0.168138 -0.171215
114 -0.000994 -0.168700 -0.171844
115 -0.000932 0.068607 -0.203724
116 -0.001367 0.070995 -0.203514
117 0.000095 0.068253 -0.202462
118 -0.000560 0.069172 -0.204347
119 0.000532 0.065804 -0.204627
120 0.000053 0.070816 -0.203300
121 -0.000243 0.067068 -0.341919
122 -0.000390 0.066033 -0.339175
123 0.000020 0.067931 -0.336537
124 0.000278 0.067110 -0.335974
125 0.000060 0.066462 -0.349801
126 0.000300 0.064708 -0.350494
127 -0.000034 -0.030041 -0.205160
128 -0.000019 -0.030578 -0.207527
129 0.000039 -0.030893 -0.210098
130 -0.000039 -0.030992 -0.209700
131 0.000010 -0.028912 -0.196855
132 -0.000011 -0.028957 -0.195918
133 -0.001082 -1.164362 -2.246046
----------------------------------------
Tot 0.037748 -0.913376 -0.974910
----------------------------------------
Max 2.246046
Res 0.235696 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.246046 constrained
Stress-tensor-Voigt (kbar): -19.71 -19.07 -12.75 0.03 0.53 -0.01
(Free)E + p*V (eV/cell) -117921.1127
Target enthalpy (eV/cell) -117977.9361
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 6.683 1.864 -0.029 1.664 1.715 1.691 -0.077 -0.091 -0.080
0.005 0.005 0.004 0.005 0.007
2 6.735 1.850 -0.026 1.646 1.897 1.627 -0.076 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.737 1.849 -0.026 1.632 1.908 1.633 -0.074 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
4 6.740 1.859 -0.030 1.630 1.875 1.662 -0.076 -0.136 -0.075
0.006 0.006 0.005 0.006 0.006
5 6.736 1.849 -0.026 1.631 1.907 1.633 -0.074 -0.137 -0.075
0.006 0.006 0.004 0.006 0.007
6 6.739 1.859 -0.029 1.629 1.876 1.662 -0.076 -0.136 -0.075
0.006 0.006 0.005 0.006 0.006
7 6.743 1.846 -0.026 1.623 1.910 1.652 -0.076 -0.139 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.736 1.848 -0.026 1.623 1.904 1.642 -0.075 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.683 1.863 -0.028 1.665 1.710 1.693 -0.078 -0.089 -0.080
0.005 0.005 0.004 0.005 0.007
10 6.734 1.850 -0.026 1.647 1.896 1.627 -0.076 -0.137 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.736 1.852 -0.027 1.656 1.889 1.623 -0.076 -0.134 -0.074
0.006 0.006 0.004 0.006 0.006
12 6.752 1.839 -0.032 1.743 1.694 1.754 -0.098 -0.082 -0.097
0.009 0.008 0.005 0.004 0.006
25 6.802 1.858 -0.041 1.760 1.752 1.749 -0.103 -0.107 -0.099
0.007 0.008 0.006 0.008 0.006
26 6.811 1.859 -0.043 1.757 1.766 1.752 -0.102 -0.111 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.802 1.858 -0.041 1.760 1.751 1.748 -0.103 -0.107 -0.099
0.007 0.008 0.006 0.008 0.006
28 6.811 1.859 -0.043 1.757 1.765 1.752 -0.102 -0.110 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.816 1.858 -0.043 1.768 1.755 1.757 -0.105 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.811 1.858 -0.042 1.763 1.752 1.761 -0.103 -0.108 -0.104
0.006 0.008 0.006 0.008 0.007
31 6.808 1.859 -0.042 1.756 1.761 1.753 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.821 1.858 -0.044 1.766 1.757 1.765 -0.105 -0.108 -0.104
0.007 0.008 0.005 0.008 0.007
33 6.808 1.859 -0.042 1.756 1.760 1.753 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.821 1.858 -0.044 1.766 1.756 1.765 -0.105 -0.107 -0.104
0.007 0.008 0.005 0.008 0.007
35 6.808 1.859 -0.043 1.754 1.761 1.754 -0.101 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
36 6.808 1.859 -0.042 1.751 1.765 1.753 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.006
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 6.823 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 -0.044 1.775 1.762 1.771 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.834 1.854 -0.044 1.774 1.763 1.771 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.824 1.854 -0.042 1.770 1.756 1.766 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.824 1.856 -0.043 1.765 1.761 1.767 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.832 1.856 -0.044 1.769 1.766 1.770 -0.106 -0.108 -0.106
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 1.770 1.765 1.771 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 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
60 6.840 1.855 -0.045 1.772 1.768 1.776 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 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 1.768 -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 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.150 0.345 0.235 1.961 1.977 1.966 1.978 1.954 0.010
0.008 0.010 0.008 0.010 0.232 0.233 0.222
14 11.135 0.310 0.258 1.952 1.973 1.962 1.973 1.949 0.011
0.010 0.011 0.010 0.011 0.234 0.236 0.236
15 11.151 0.346 0.234 1.962 1.977 1.966 1.978 1.955 0.010
0.008 0.010 0.008 0.009 0.233 0.233 0.222
16 11.135 0.310 0.257 1.952 1.973 1.962 1.973 1.950 0.011
0.010 0.011 0.010 0.011 0.233 0.236 0.236
17 11.174 0.341 0.248 1.970 1.970 1.967 1.979 1.964 0.008
0.009 0.009 0.006 0.008 0.239 0.234 0.222
18 11.143 0.330 0.239 1.959 1.979 1.966 1.976 1.965 0.009
0.007 0.010 0.008 0.009 0.212 0.233 0.242
19 11.130 0.311 0.256 1.949 1.973 1.961 1.973 1.953 0.011
0.010 0.012 0.010 0.011 0.235 0.235 0.232
20 11.186 0.320 0.276 1.972 1.976 1.967 1.974 1.973 0.007
0.007 0.008 0.006 0.007 0.231 0.235 0.226
21 11.130 0.310 0.256 1.949 1.973 1.960 1.973 1.953 0.011
0.010 0.011 0.010 0.011 0.235 0.235 0.232
22 11.186 0.319 0.278 1.972 1.976 1.967 1.974 1.974 0.006
0.007 0.008 0.006 0.007 0.231 0.234 0.226
23 11.116 0.302 0.260 1.949 1.973 1.960 1.973 1.948 0.011
0.010 0.012 0.010 0.012 0.231 0.234 0.231
24 11.153 0.325 0.249 1.960 1.973 1.965 1.976 1.949 0.010
0.009 0.011 0.008 0.010 0.233 0.236 0.237
37 11.174 0.349 0.230 1.974 1.979 1.973 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.231 0.224 0.233
38 11.166 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 11.158 0.311 0.251 1.974 1.979 1.970 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.231 0.229 0.234
40 11.171 0.339 0.236 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
41 11.158 0.311 0.251 1.974 1.979 1.971 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.231 0.229 0.234
42 11.170 0.339 0.236 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.231
43 11.171 0.342 0.234 1.974 1.978 1.971 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.235
44 11.162 0.314 0.250 1.974 1.978 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.233
45 11.166 0.332 0.239 1.973 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
46 11.148 0.295 0.258 1.974 1.978 1.971 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.231 0.228 0.233
47 11.171 0.342 0.234 1.973 1.978 1.971 1.978 1.973 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
48 11.161 0.313 0.251 1.974 1.978 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.233
61 11.166 0.323 0.242 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.168 0.321 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 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 11.160 0.314 0.246 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
65 11.166 0.322 0.242 1.975 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.160 0.314 0.246 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 11.171 0.335 0.235 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.229
68 11.174 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.230 0.231
69 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.229 0.230
70 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
71 11.172 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 0.229 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 0.233 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 0.320 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
91 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 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 2.356 1.244 0.009 0.208 0.260 0.206 0.053 0.053 0.038
0.071 0.047 0.062 0.054 0.051
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 271 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.47376109 0.43150833 0.38075387 1 1 O
0.48560368 0.92112741 0.37491715 1 2 O
0.98401876 0.17275326 0.37426310 1 3 O
0.98405993 0.67155426 0.37699288 1 4 O
0.65143969 0.17267642 0.37437422 1 5 O
0.65139154 0.67157945 0.37700381 1 6 O
0.81780452 0.41952712 0.37393959 1 7 O
0.81770499 0.92331867 0.37369855 1 8 O
0.16212916 0.43201277 0.38098485 1 9 O
0.14980636 0.92105833 0.37501584 1 10 O
0.31769253 0.16747872 0.37491407 1 11 O
0.31770373 0.66971154 0.37878723 1 12 O
0.64732135 0.33946806 0.36604217 2 13 Zn
0.65299256 0.83770603 0.36440223 2 14 Zn
0.98841117 0.33961358 0.36616758 2 15 Zn
0.98252206 0.83770840 0.36442465 2 16 Zn
0.31766915 0.33408832 0.36405612 2 17 Zn
0.31772961 0.83357002 0.36574876 2 18 Zn
0.48543058 0.08733058 0.36417278 2 19 Zn
0.49435664 0.59316568 0.36133058 2 20 Zn
0.15005050 0.08728414 0.36419297 2 21 Zn
0.14082417 0.59331037 0.36123699 2 22 Zn
0.81758768 0.08968168 0.36422326 2 23 Zn
0.81754867 0.58848568 0.36459982 2 24 Zn
0.64862587 0.33085615 0.32288063 1 25 O
0.65040250 0.82824202 0.32188714 1 26 O
0.98683166 0.33101597 0.32297420 1 27 O
0.98497274 0.82829046 0.32193089 1 28 O
0.31772645 0.33029614 0.32203708 1 29 O
0.31769045 0.82645609 0.32321242 1 30 O
0.48404653 0.08049511 0.32129973 1 31 O
0.48475370 0.58069396 0.31867971 1 32 O
0.15158779 0.08036159 0.32138161 1 33 O
0.15084932 0.58058610 0.31861203 1 34 O
0.81748389 0.08096941 0.32138345 1 35 O
0.81747734 0.58084281 0.32168417 1 36 O
0.81771875 0.41180619 0.30933412 2 37 Zn
0.81767775 0.91259342 0.30918870 2 38 Zn
0.15090789 0.41076912 0.30772339 2 39 Zn
0.15226411 0.91205785 0.30910220 2 40 Zn
0.48443312 0.41086945 0.30783096 2 41 Zn
0.48321608 0.91206393 0.30914845 2 42 Zn
0.65080854 0.16364779 0.30784511 2 43 Zn
0.65386023 0.66393152 0.30697878 2 44 Zn
0.31771069 0.16298853 0.30759519 2 45 Zn
0.31782041 0.66590401 0.30630388 2 46 Zn
0.98460243 0.16371684 0.30797900 2 47 Zn
0.98145527 0.66386391 0.30697949 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
0.31601724 0.54251068 0.40461681 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 -9.1803 D
Electric field for dipole correction = 0.000000 0.000000 0.002537 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.0099 -117977.5412 -117977.6297 0.5433 -5.0486
Dipole moment in unit cell = 0.0000 0.0000 18.7930 D
Electric field for dipole correction = 0.000000 0.000000 -0.005194 Ry/Bohr/e
siesta: 2 -118051.4731 -117973.0822 -117973.1525 2.2531 -2.0613
Dipole moment in unit cell = 0.0000 0.0000 -8.1290 D
Electric field for dipole correction = 0.000000 0.000000 0.002247 Ry/Bohr/e
siesta: 3 -117978.6083 -117977.5820 -117977.7362 0.4551 -5.0777
Dipole moment in unit cell = 0.0000 0.0000 -7.0001 D
Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e
siesta: 4 -117978.3765 -117977.6040 -117977.6744 0.3136 -5.0611
Dipole moment in unit cell = 0.0000 0.0000 -7.0606 D
Electric field for dipole correction = 0.000000 0.000000 0.001952 Ry/Bohr/e
siesta: 5 -117978.3640 -117977.6083 -117977.6854 0.3100 -5.0538
Dipole moment in unit cell = 0.0000 0.0000 -6.7294 D
Electric field for dipole correction = 0.000000 0.000000 0.001860 Ry/Bohr/e
siesta: 6 -117978.2517 -117977.6532 -117977.7291 0.1954 -4.9653
Dipole moment in unit cell = 0.0000 0.0000 -7.1385 D
Electric field for dipole correction = 0.000000 0.000000 0.001973 Ry/Bohr/e
siesta: 7 -117978.2705 -117977.6495 -117977.7549 0.1896 -4.9838
Dipole moment in unit cell = 0.0000 0.0000 -7.0923 D
Electric field for dipole correction = 0.000000 0.000000 0.001960 Ry/Bohr/e
siesta: 8 -117978.2619 -117977.6571 -117977.7336 0.1621 -4.9806
Dipole moment in unit cell = 0.0000 0.0000 -7.0706 D
Electric field for dipole correction = 0.000000 0.000000 0.001954 Ry/Bohr/e
siesta: 9 -117978.2773 -117977.7161 -117977.7941 0.2097 -5.0093
Dipole moment in unit cell = 0.0000 0.0000 -6.7080 D
Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e
siesta: 10 -117978.2408 -117977.8353 -117977.9075 0.0406 -5.0042
Dipole moment in unit cell = 0.0000 0.0000 -6.6809 D
Electric field for dipole correction = 0.000000 0.000000 0.001847 Ry/Bohr/e
siesta: 11 -117978.2403 -117977.8929 -117977.9733 0.0344 -5.0074
Dipole moment in unit cell = 0.0000 0.0000 -6.6283 D
Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e
siesta: 12 -117978.2419 -117977.9663 -117978.0461 0.0262 -5.0125
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: 13 -117978.2437 -117978.0011 -117978.0813 0.0519 -5.0104
Dipole moment in unit cell = 0.0000 0.0000 -6.7269 D
Electric field for dipole correction = 0.000000 0.000000 0.001859 Ry/Bohr/e
siesta: 14 -117978.2388 -117978.0854 -117978.1630 0.0142 -4.9976
Dipole moment in unit cell = 0.0000 0.0000 -6.7734 D
Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e
siesta: 15 -117978.2386 -117978.0911 -117978.1712 0.0309 -4.9958
Dipole moment in unit cell = 0.0000 0.0000 -6.8038 D
Electric field for dipole correction = 0.000000 0.000000 0.001881 Ry/Bohr/e
siesta: 16 -117978.2355 -117978.1451 -117978.2244 0.0372 -4.9941
Dipole moment in unit cell = 0.0000 0.0000 -6.7944 D
Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e
siesta: 17 -117978.2340 -117978.1576 -117978.2381 0.0287 -4.9936
Dipole moment in unit cell = 0.0000 0.0000 -6.7898 D
Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e
siesta: 18 -117978.2341 -117978.1814 -117978.2629 0.0366 -4.9970
Dipole moment in unit cell = 0.0000 0.0000 -6.7856 D
Electric field for dipole correction = 0.000000 0.000000 0.001876 Ry/Bohr/e
siesta: 19 -117978.2320 -117978.1880 -117978.2690 0.0181 -4.9938
Dipole moment in unit cell = 0.0000 0.0000 -6.7596 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 20 -117978.2315 -117978.2051 -117978.2877 0.0110 -4.9968
Dipole moment in unit cell = 0.0000 0.0000 -6.7596 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 21 -117978.2313 -117978.2074 -117978.2901 0.0088 -4.9965
Dipole moment in unit cell = 0.0000 0.0000 -6.7405 D
Electric field for dipole correction = 0.000000 0.000000 0.001863 Ry/Bohr/e
siesta: 22 -117978.2310 -117978.2184 -117978.3013 0.0047 -4.9982
Dipole moment in unit cell = 0.0000 0.0000 -6.7369 D
Electric field for dipole correction = 0.000000 0.000000 0.001862 Ry/Bohr/e
siesta: 23 -117978.2306 -117978.2197 -117978.3028 0.0028 -4.9981
Dipole moment in unit cell = 0.0000 0.0000 -6.7362 D
Electric field for dipole correction = 0.000000 0.000000 0.001862 Ry/Bohr/e
siesta: 24 -117978.2307 -117978.2203 -117978.3038 0.0035 -4.9982
Dipole moment in unit cell = 0.0000 0.0000 -6.7377 D
Electric field for dipole correction = 0.000000 0.000000 0.001862 Ry/Bohr/e
siesta: 25 -117978.2306 -117978.2240 -117978.3075 0.0023 -4.9978
Dipole moment in unit cell = 0.0000 0.0000 -6.7472 D
Electric field for dipole correction = 0.000000 0.000000 0.001865 Ry/Bohr/e
siesta: 26 -117978.2305 -117978.2307 -117978.3143 0.0017 -4.9966
Dipole moment in unit cell = 0.0000 0.0000 -6.7546 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 27 -117978.2300 -117978.2275 -117978.3110 0.0027 -4.9949
Dipole moment in unit cell = 0.0000 0.0000 -6.7547 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 28 -117978.2303 -117978.2209 -117978.3047 0.0012 -4.9952
Dipole moment in unit cell = 0.0000 0.0000 -6.7535 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 29 -117978.2302 -117978.2237 -117978.3073 0.0011 -4.9954
Dipole moment in unit cell = 0.0000 0.0000 -6.7530 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 30 -117978.2303 -117978.2248 -117978.3085 0.0008 -4.9955
Dipole moment in unit cell = 0.0000 0.0000 -6.7522 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 31 -117978.2303 -117978.2282 -117978.3119 0.0006 -4.9958
Dipole moment in unit cell = 0.0000 0.0000 -6.7522 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 32 -117978.2303 -117978.2276 -117978.3113 0.0007 -4.9958
Dipole moment in unit cell = 0.0000 0.0000 -6.7522 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: 33 -117978.2302 -117978.2276 -117978.3112 0.0004 -4.9958
Dipole moment in unit cell = 0.0000 0.0000 -6.7512 D
Electric field for dipole correction = 0.000000 0.000000 0.001866 Ry/Bohr/e
siesta: E_KS(eV) = -117978.2280
siesta: Atomic forces (eV/Ang):
1 -1.058269 0.959529 0.534728
2 -0.156350 -0.284939 -0.204486
3 0.263528 -0.128145 0.007809
4 -0.012499 0.057278 -0.257318
5 -0.275972 -0.111607 -0.007953
6 -0.004320 0.070733 -0.263512
7 -0.003115 0.384635 0.054149
8 0.004056 -0.045465 0.010438
9 1.065294 0.985257 0.569601
10 0.166809 -0.273937 -0.200005
11 0.005239 0.360808 -0.106093
12 -0.023286 -2.107407 1.281942
13 0.114285 -0.055979 0.161393
14 -0.329029 -0.147872 0.422199
15 -0.109113 -0.054375 0.144771
16 0.319052 -0.137522 0.426757
17 0.019674 -0.188229 0.116101
18 -0.010525 1.461106 0.087987
19 -0.064806 -0.067692 0.218134
20 0.476113 -0.093105 -0.570847
21 0.061077 -0.087462 0.231945
22 -0.442336 -0.068539 -0.586802
23 0.020751 -0.101161 0.143219
24 0.022431 0.010603 0.499778
25 -0.043465 -0.026286 0.076792
26 0.010506 0.015236 -0.025646
27 0.053799 -0.016628 0.080199
28 -0.000314 0.011980 -0.040516
29 -0.020103 0.074356 0.186486
30 -0.000902 -0.012594 0.060363
31 0.018795 0.035509 -0.009906
32 -0.144865 0.053493 1.021710
33 -0.036516 0.042094 -0.033865
34 0.123270 0.055771 1.039744
35 0.019039 0.069668 -0.051616
36 0.025558 0.024561 0.035722
37 0.003805 0.064575 0.253671
38 0.008092 0.054083 0.094596
39 -0.017251 0.070516 0.301938
40 -0.096064 0.079567 0.217876
41 0.030840 0.083520 0.238689
42 0.078239 0.085648 0.196151
43 0.014424 0.012429 0.173813
44 -0.003331 -0.076792 0.360223
45 -0.000896 -0.064994 0.201122
46 -0.006858 -0.044925 0.520326
47 -0.015159 -0.001771 0.231771
48 -0.009752 -0.073875 0.456873
49 0.002886 -0.025536 0.200105
50 0.000248 -0.036298 0.064061
51 0.026735 -0.032863 -0.515532
52 0.054637 -0.050354 0.104826
53 -0.029044 -0.036178 -0.472044
54 -0.054139 -0.057817 0.110872
55 -0.014152 0.067341 0.146435
56 0.024546 0.026230 -0.229693
57 0.010976 0.064108 0.086833
58 -0.026116 0.017274 -0.348958
59 -0.003636 0.073626 0.055169
60 -0.001557 0.079438 -0.607445
61 -0.012100 -0.022169 0.034232
62 -0.013520 -0.033195 -0.045636
63 0.022494 -0.012373 0.013406
64 0.041342 0.007235 -0.022748
65 -0.001703 -0.014181 0.016832
66 -0.020658 0.008557 -0.017476
67 0.003407 -0.057912 -0.204280
68 0.001882 0.058520 -0.193246
69 -0.050993 -0.047921 -0.153515
70 -0.022103 0.040839 -0.109197
71 0.051118 -0.042213 -0.156370
72 0.023008 0.041864 -0.111659
73 0.001744 0.009519 -0.020138
74 0.000210 0.006952 -0.004974
75 -0.000837 0.007952 -0.008973
76 -0.001837 0.006123 0.017714
77 0.003508 0.007089 -0.012603
78 0.006536 0.003934 0.011183
79 -0.000402 0.008554 0.037734
80 -0.000277 -0.010966 0.027412
81 0.006048 0.006889 0.025203
82 0.005398 -0.008128 0.023919
83 -0.002947 0.006586 0.029689
84 -0.003622 -0.009701 0.028894
85 -0.002178 0.031986 0.077887
86 -0.004539 0.041178 0.070900
87 -0.001739 0.035927 0.081720
88 -0.002839 0.042854 0.069300
89 0.001799 0.030553 0.085115
90 0.004409 0.040811 0.078270
91 -0.002521 -0.020844 -0.116110
92 -0.001870 -0.017344 -0.117330
93 0.000085 -0.018434 -0.114212
94 0.000382 -0.017624 -0.113415
95 0.001507 -0.022785 -0.123251
96 0.000953 -0.012325 -0.113628
97 0.000146 0.023562 0.160673
98 0.000873 0.019441 0.163795
99 0.000457 0.023790 0.160073
100 0.001465 0.020336 0.162375
101 -0.000101 0.022562 0.159605
102 -0.000652 0.019692 0.162492
103 0.002234 -0.017683 0.020148
104 0.002233 -0.019662 0.018913
105 -0.001908 -0.016840 0.020073
106 -0.001320 -0.018734 0.016865
107 0.000116 -0.015686 0.021446
108 0.000230 -0.018005 0.020664
109 0.000517 -0.170224 -0.170598
110 0.000922 -0.167718 -0.173189
111 -0.000493 -0.169192 -0.170941
112 -0.000808 -0.167048 -0.172922
113 -0.001102 -0.168387 -0.171388
114 -0.001036 -0.168223 -0.172247
115 -0.001178 0.068047 -0.204060
116 -0.001517 0.071260 -0.203538
117 0.000295 0.067689 -0.202747
118 -0.000443 0.069426 -0.204321
119 0.000577 0.065341 -0.205237
120 0.000094 0.071092 -0.203467
121 -0.000311 0.067199 -0.341834
122 -0.000436 0.065849 -0.339122
123 0.000044 0.068043 -0.336522
124 0.000292 0.066902 -0.335945
125 0.000133 0.066598 -0.349738
126 0.000334 0.064523 -0.350430
127 -0.000044 -0.030005 -0.205099
128 -0.000022 -0.030554 -0.207472
129 0.000040 -0.030872 -0.210042
130 -0.000038 -0.030992 -0.209641
131 0.000019 -0.028872 -0.196793
132 -0.000011 -0.028930 -0.195864
133 0.002984 -1.313994 -2.836609
----------------------------------------
Tot 0.062693 -0.653836 -1.416916
----------------------------------------
Max 2.836609
Res 0.285529 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.836609 constrained
Stress-tensor-Voigt (kbar): -18.67 -18.23 -12.04 0.03 0.61 0.00
(Free)E + p*V (eV/cell) -117924.3456
Target enthalpy (eV/cell) -117978.3116
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 6.672 1.857 -0.025 1.674 1.689 1.692 -0.078 -0.083 -0.080
0.005 0.005 0.004 0.005 0.007
2 6.727 1.851 -0.025 1.646 1.891 1.622 -0.076 -0.136 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.737 1.849 -0.026 1.632 1.905 1.634 -0.074 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
4 6.736 1.862 -0.030 1.631 1.870 1.659 -0.076 -0.135 -0.074
0.006 0.006 0.005 0.006 0.006
5 6.736 1.850 -0.026 1.632 1.905 1.634 -0.074 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
6 6.736 1.862 -0.030 1.629 1.870 1.660 -0.076 -0.135 -0.074
0.006 0.006 0.005 0.006 0.006
7 6.744 1.845 -0.026 1.626 1.913 1.649 -0.078 -0.139 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.734 1.849 -0.026 1.626 1.899 1.640 -0.075 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.672 1.855 -0.024 1.676 1.684 1.695 -0.079 -0.082 -0.080
0.006 0.005 0.004 0.005 0.007
10 6.726 1.852 -0.025 1.647 1.889 1.621 -0.076 -0.136 -0.074
0.006 0.006 0.004 0.006 0.006
11 6.735 1.853 -0.028 1.657 1.886 1.623 -0.076 -0.134 -0.075
0.006 0.006 0.004 0.006 0.006
12 6.743 1.834 -0.028 1.732 1.684 1.763 -0.094 -0.079 -0.098
0.009 0.008 0.005 0.004 0.006
25 6.798 1.858 -0.041 1.759 1.746 1.748 -0.102 -0.106 -0.098
0.007 0.008 0.006 0.008 0.006
26 6.810 1.859 -0.043 1.758 1.763 1.752 -0.103 -0.110 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.041 1.759 1.745 1.747 -0.102 -0.106 -0.098
0.006 0.008 0.006 0.008 0.006
28 6.809 1.859 -0.043 1.758 1.763 1.751 -0.103 -0.110 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.813 1.858 -0.043 1.771 1.747 1.759 -0.105 -0.105 -0.102
0.007 0.008 0.006 0.008 0.007
30 6.807 1.858 -0.042 1.762 1.748 1.760 -0.102 -0.107 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.807 1.859 -0.042 1.755 1.759 1.753 -0.101 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
32 6.816 1.859 -0.043 1.764 1.752 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.005 0.008 0.007
33 6.807 1.859 -0.042 1.756 1.759 1.753 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.007
34 6.816 1.859 -0.043 1.765 1.751 1.764 -0.104 -0.107 -0.103
0.007 0.008 0.005 0.008 0.007
35 6.807 1.860 -0.042 1.754 1.759 1.754 -0.101 -0.110 -0.101
0.007 0.008 0.006 0.008 0.006
36 6.807 1.859 -0.042 1.750 1.764 1.754 -0.102 -0.110 -0.101
0.007 0.008 0.006 0.008 0.006
49 6.822 1.854 -0.042 1.766 1.758 1.765 -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 6.838 1.854 -0.044 1.777 1.762 1.773 -0.109 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
52 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
53 6.837 1.854 -0.044 1.776 1.763 1.772 -0.108 -0.104 -0.108
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 6.824 1.856 -0.043 1.765 1.760 1.767 -0.104 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.833 1.856 -0.044 1.769 1.766 1.770 -0.107 -0.108 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.824 1.855 -0.043 1.765 1.759 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.834 1.856 -0.044 1.770 1.765 1.772 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.827 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
60 6.841 1.856 -0.045 1.773 1.767 1.777 -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
0.006 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.764 1.768 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 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 -0.106
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 6.817 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 1.787 -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 1.787 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.730 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 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.154 0.352 0.230 1.963 1.977 1.967 1.978 1.956 0.010
0.008 0.010 0.008 0.009 0.232 0.234 0.219
14 11.143 0.318 0.254 1.953 1.972 1.963 1.973 1.952 0.011
0.009 0.011 0.010 0.011 0.234 0.236 0.236
15 11.155 0.353 0.230 1.964 1.978 1.967 1.979 1.956 0.010
0.008 0.010 0.008 0.009 0.232 0.233 0.218
16 11.143 0.318 0.254 1.953 1.972 1.963 1.972 1.952 0.011
0.009 0.011 0.010 0.011 0.234 0.236 0.236
17 11.183 0.353 0.245 1.974 1.971 1.968 1.980 1.965 0.008
0.009 0.009 0.006 0.007 0.238 0.233 0.218
18 11.142 0.329 0.239 1.958 1.978 1.966 1.976 1.965 0.009
0.008 0.010 0.008 0.009 0.212 0.233 0.242
19 11.135 0.316 0.252 1.949 1.973 1.961 1.973 1.955 0.011
0.009 0.011 0.010 0.011 0.236 0.235 0.232
20 11.190 0.328 0.274 1.972 1.977 1.968 1.973 1.975 0.006
0.007 0.008 0.007 0.007 0.229 0.234 0.226
21 11.134 0.316 0.252 1.949 1.973 1.961 1.973 1.955 0.011
0.009 0.011 0.010 0.011 0.236 0.235 0.232
22 11.190 0.328 0.275 1.973 1.977 1.967 1.973 1.975 0.006
0.007 0.008 0.007 0.007 0.228 0.233 0.226
23 11.117 0.303 0.258 1.949 1.972 1.960 1.973 1.950 0.011
0.010 0.012 0.010 0.012 0.231 0.234 0.231
24 11.162 0.336 0.243 1.963 1.974 1.967 1.976 1.951 0.010
0.009 0.010 0.008 0.010 0.233 0.235 0.238
37 11.180 0.358 0.225 1.975 1.979 1.973 1.979 1.972 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
38 11.169 0.337 0.236 1.973 1.979 1.972 1.979 1.972 0.006
0.005 0.007 0.005 0.007 0.233 0.226 0.232
39 11.161 0.313 0.250 1.975 1.979 1.970 1.978 1.973 0.006
0.005 0.006 0.005 0.006 0.231 0.230 0.234
40 11.174 0.345 0.232 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
41 11.161 0.314 0.249 1.975 1.979 1.970 1.979 1.972 0.006
0.005 0.006 0.005 0.006 0.231 0.229 0.234
42 11.174 0.345 0.233 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
43 11.176 0.349 0.230 1.974 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.235
44 11.163 0.315 0.249 1.974 1.978 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.234
45 11.170 0.337 0.236 1.974 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.230 0.225 0.235
46 11.153 0.301 0.255 1.974 1.978 1.970 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.231 0.228 0.233
47 11.176 0.349 0.230 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.235
48 11.163 0.314 0.250 1.974 1.978 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.234
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 0.321 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 0.322 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 11.159 0.313 0.247 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.232
65 11.166 0.323 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.159 0.313 0.247 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.227 0.232
67 11.171 0.334 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 0.229
68 11.175 0.338 0.234 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.230 0.231
69 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
70 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
71 11.173 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 0.229 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 0.233 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 0.320 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
91 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 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 2.329 1.143 0.009 0.216 0.253 0.223 0.064 0.052 0.052
0.080 0.051 0.067 0.056 0.063
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 276 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
0.47174172 0.43425236 0.38242717 1 1 O
0.48494099 0.92102961 0.37548664 1 2 O
0.98385889 0.17346951 0.37463465 1 3 O
0.98521855 0.67095714 0.37778515 1 4 O
0.65164825 0.17335566 0.37474996 1 5 O
0.65029623 0.67098446 0.37778026 1 6 O
0.81785279 0.41873471 0.37429691 1 7 O
0.81770872 0.92386255 0.37402960 1 8 O
0.16423492 0.43483433 0.38268935 1 9 O
0.15045231 0.92094580 0.37559439 1 10 O
0.31767343 0.16747251 0.37538417 1 11 O
0.31770652 0.67024289 0.37920605 1 12 O
0.64698957 0.33982260 0.36656634 2 13 Zn
0.65332806 0.83766061 0.36453307 2 14 Zn
0.98881813 0.34000270 0.36671768 2 15 Zn
0.98222041 0.83765013 0.36455530 2 16 Zn
0.31767839 0.33378977 0.36423003 2 17 Zn
0.31774451 0.83111442 0.36633921 2 18 Zn
0.48553637 0.08719493 0.36427059 2 19 Zn
0.49453784 0.59491844 0.36141519 2 20 Zn
0.14994476 0.08716141 0.36428897 2 21 Zn
0.14060180 0.59517785 0.36129905 2 22 Zn
0.81755359 0.09026541 0.36433125 2 23 Zn
0.81749883 0.58875568 0.36478699 2 24 Zn
0.64820111 0.33118579 0.32330085 1 25 O
0.65034769 0.82824528 0.32208741 1 26 O
0.98724765 0.33133065 0.32340451 1 27 O
0.98500602 0.82823874 0.32213027 1 28 O
0.31774716 0.33045169 0.32230713 1 29 O
0.31769800 0.82648724 0.32363536 1 30 O
0.48403466 0.08038247 0.32145231 1 31 O
0.48536329 0.58050733 0.31838652 1 32 O
0.15163874 0.08023033 0.32154346 1 33 O
0.15027447 0.58039806 0.31831083 1 34 O
0.81744780 0.08097145 0.32154123 1 35 O
0.81744092 0.58088227 0.32192714 1 36 O
0.81773566 0.41150940 0.30942001 2 37 Zn
0.81767732 0.91255818 0.30922420 2 38 Zn
0.15082594 0.41039277 0.30744782 2 39 Zn
0.15270238 0.91182237 0.30912971 2 40 Zn
0.48447493 0.41049878 0.30757697 2 41 Zn
0.48279850 0.91182239 0.30918379 2 42 Zn
0.65072354 0.16385641 0.30791424 2 43 Zn
0.65431178 0.66390900 0.30689941 2 44 Zn
0.31770291 0.16303862 0.30760825 2 45 Zn
0.31781792 0.66652434 0.30613179 2 46 Zn
0.98468125 0.16398616 0.30803163 2 47 Zn
0.98098467 0.66386057 0.30686617 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
0.31597355 0.53362858 0.40358614 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 -9.1489 D
Electric field for dipole correction = 0.000000 0.000000 0.002529 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.2851 -117978.0278 -117978.1114 0.4554 -5.0266
Dipole moment in unit cell = 0.0000 0.0000 16.1726 D
Electric field for dipole correction = 0.000000 0.000000 -0.004470 Ry/Bohr/e
siesta: 2 -118037.1595 -117974.3683 -117974.4400 1.6605 -2.3805
Dipole moment in unit cell = 0.0000 0.0000 -7.9237 D
Electric field for dipole correction = 0.000000 0.000000 0.002190 Ry/Bohr/e
siesta: 3 -117978.9140 -117978.0723 -117978.1963 0.3723 -5.0751
Dipole moment in unit cell = 0.0000 0.0000 -7.2079 D
Electric field for dipole correction = 0.000000 0.000000 0.001992 Ry/Bohr/e
siesta: 4 -117978.8123 -117978.0876 -117978.1631 0.3090 -5.0721
Dipole moment in unit cell = 0.0000 0.0000 -7.1890 D
Electric field for dipole correction = 0.000000 0.000000 0.001987 Ry/Bohr/e
siesta: 5 -117978.7956 -117978.0917 -117978.1701 0.3003 -5.0659
Dipole moment in unit cell = 0.0000 0.0000 -6.7116 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 6 -117978.6424 -117978.1398 -117978.2180 0.0874 -4.9642
Dipole moment in unit cell = 0.0000 0.0000 -6.9993 D
Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e
siesta: 7 -117978.6512 -117978.1437 -117978.2233 0.1616 -4.9735
Dipole moment in unit cell = 0.0000 0.0000 -6.9859 D
Electric field for dipole correction = 0.000000 0.000000 0.001931 Ry/Bohr/e
siesta: 8 -117978.6496 -117978.1451 -117978.2213 0.1571 -4.9722
Dipole moment in unit cell = 0.0000 0.0000 -6.8965 D
Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e
siesta: 9 -117978.6354 -117978.1834 -117978.2596 0.1063 -4.9589
Dipole moment in unit cell = 0.0000 0.0000 -6.7131 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: 10 -117978.6240 -117978.2596 -117978.3360 0.0199 -4.9497
Dipole moment in unit cell = 0.0000 0.0000 -6.6394 D
Electric field for dipole correction = 0.000000 0.000000 0.001835 Ry/Bohr/e
siesta: 11 -117978.6267 -117978.2998 -117978.3814 0.0572 -4.9830
Dipole moment in unit cell = 0.0000 0.0000 -6.3707 D
Electric field for dipole correction = 0.000000 0.000000 0.001761 Ry/Bohr/e
siesta: 12 -117978.6314 -117978.4169 -117978.4935 0.0293 -5.0117
Dipole moment in unit cell = 0.0000 0.0000 -6.3865 D
Electric field for dipole correction = 0.000000 0.000000 0.001765 Ry/Bohr/e
siesta: 13 -117978.6306 -117978.4168 -117978.4964 0.0277 -5.0092
Dipole moment in unit cell = 0.0000 0.0000 -6.6598 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 14 -117978.6261 -117978.5062 -117978.5854 0.0164 -4.9697
Dipole moment in unit cell = 0.0000 0.0000 -6.6440 D
Electric field for dipole correction = 0.000000 0.000000 0.001836 Ry/Bohr/e
siesta: 15 -117978.6256 -117978.5231 -117978.5992 0.0092 -4.9720
Dipole moment in unit cell = 0.0000 0.0000 -6.6597 D
Electric field for dipole correction = 0.000000 0.000000 0.001841 Ry/Bohr/e
siesta: 16 -117978.6223 -117978.5624 -117978.6390 0.0137 -4.9607
Dipole moment in unit cell = 0.0000 0.0000 -6.6685 D
Electric field for dipole correction = 0.000000 0.000000 0.001843 Ry/Bohr/e
siesta: 17 -117978.6219 -117978.5673 -117978.6464 0.0046 -4.9650
Dipole moment in unit cell = 0.0000 0.0000 -6.6496 D
Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e
siesta: 18 -117978.6206 -117978.5812 -117978.6597 0.0046 -4.9666
Dipole moment in unit cell = 0.0000 0.0000 -6.6328 D
Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e
siesta: 19 -117978.6206 -117978.5827 -117978.6617 0.0043 -4.9703
Dipole moment in unit cell = 0.0000 0.0000 -6.6156 D
Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e
siesta: 20 -117978.6203 -117978.5981 -117978.6770 0.0042 -4.9739
Dipole moment in unit cell = 0.0000 0.0000 -6.6162 D
Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e
siesta: 21 -117978.6204 -117978.5978 -117978.6769 0.0051 -4.9742
Dipole moment in unit cell = 0.0000 0.0000 -6.6549 D
Electric field for dipole correction = 0.000000 0.000000 0.001839 Ry/Bohr/e
siesta: 22 -117978.6198 -117978.5977 -117978.6767 0.0039 -4.9673
Dipole moment in unit cell = 0.0000 0.0000 -6.6566 D
Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e
siesta: 23 -117978.6197 -117978.5984 -117978.6775 0.0035 -4.9668
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: 24 -117978.6200 -117978.6126 -117978.6918 0.0024 -4.9691
Dipole moment in unit cell = 0.0000 0.0000 -6.6321 D
Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e
siesta: 25 -117978.6200 -117978.6144 -117978.6935 0.0024 -4.9696
Dipole moment in unit cell = 0.0000 0.0000 -6.6288 D
Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e
siesta: 26 -117978.6201 -117978.6144 -117978.6935 0.0011 -4.9698
Dipole moment in unit cell = 0.0000 0.0000 -6.6246 D
Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e
siesta: 27 -117978.6201 -117978.6138 -117978.6928 0.0009 -4.9702
Dipole moment in unit cell = 0.0000 0.0000 -6.6250 D
Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e
siesta: 28 -117978.6201 -117978.6130 -117978.6921 0.0009 -4.9699
Dipole moment in unit cell = 0.0000 0.0000 -6.6261 D
Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e
siesta: 29 -117978.6201 -117978.6135 -117978.6926 0.0008 -4.9698
Dipole moment in unit cell = 0.0000 0.0000 -6.6305 D
Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e
siesta: 30 -117978.6201 -117978.6148 -117978.6938 0.0006 -4.9696
Dipole moment in unit cell = 0.0000 0.0000 -6.6308 D
Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e
siesta: 31 -117978.6200 -117978.6150 -117978.6940 0.0006 -4.9695
Dipole moment in unit cell = 0.0000 0.0000 -6.6297 D
Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e
siesta: 32 -117978.6200 -117978.6163 -117978.6953 0.0004 -4.9698
Dipole moment in unit cell = 0.0000 0.0000 -6.6276 D
Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e
siesta: E_KS(eV) = -117978.6193
siesta: Atomic forces (eV/Ang):
1 -1.339632 1.007340 0.555602
2 -0.079533 -0.318804 -0.255872
3 0.364914 -0.215409 -0.017165
4 -0.209078 0.166382 -0.321639
5 -0.389282 -0.191992 -0.019711
6 0.180146 0.183304 -0.326929
7 -0.009454 0.594660 0.031025
8 0.006710 -0.068069 -0.047484
9 1.318190 1.037724 0.545383
10 0.092560 -0.304922 -0.261956
11 0.008071 0.419177 -0.097300
12 -0.026590 -2.794503 1.514904
13 0.141966 -0.085279 0.198385
14 -0.409628 -0.161335 0.557978
15 -0.127433 -0.084951 0.228723
16 0.398755 -0.151486 0.566195
17 0.025226 -0.315154 0.135528
18 -0.015581 1.765459 -0.044083
19 -0.071781 -0.073249 0.306120
20 0.430816 0.000289 -0.699746
21 0.061492 -0.098913 0.322436
22 -0.391323 0.015177 -0.710358
23 0.034855 -0.121113 0.181094
24 0.042773 -0.031975 0.646823
25 -0.067920 -0.018512 0.075192
26 0.001506 -0.005774 -0.067338
27 0.088439 -0.000214 0.069031
28 0.013467 -0.002322 -0.083474
29 -0.027272 0.119554 0.196923
30 -0.002508 -0.080739 0.027458
31 0.014068 0.045448 -0.040130
32 -0.258763 0.066041 1.188685
33 -0.041073 0.054357 -0.072762
34 0.226101 0.071173 1.210522
35 0.028001 0.094169 -0.088873
36 0.034034 0.011741 -0.004111
37 0.003322 0.118553 0.288264
38 0.008607 0.064369 0.102217
39 -0.027518 0.065234 0.548863
40 -0.153121 0.117066 0.248959
41 0.048451 0.082174 0.438159
42 0.129829 0.128035 0.215401
43 0.026838 0.008711 0.211441
44 0.039515 -0.041515 0.420157
45 0.000860 -0.102257 0.236108
46 -0.004299 0.013421 0.629479
47 -0.018702 -0.020329 0.288036
48 -0.054743 -0.045778 0.539944
49 0.004197 -0.032595 0.261000
50 0.001076 -0.039983 0.089080
51 0.035532 -0.042179 -0.637857
52 0.062974 -0.057515 0.136589
53 -0.038883 -0.046421 -0.580423
54 -0.063362 -0.064933 0.144316
55 -0.018272 0.080644 0.189793
56 0.030220 0.027944 -0.260578
57 0.015991 0.077924 0.127376
58 -0.030380 0.019098 -0.396087
59 -0.004633 0.091609 0.088700
60 -0.002472 0.085797 -0.690784
61 -0.013557 -0.027416 0.031882
62 -0.015963 -0.032039 -0.063176
63 0.029135 -0.016985 0.007570
64 0.050558 0.018915 -0.032628
65 -0.006894 -0.018865 0.009981
66 -0.027547 0.020737 -0.029197
67 0.005319 -0.070606 -0.240824
68 0.002853 0.070958 -0.218027
69 -0.066404 -0.058365 -0.178175
70 -0.026825 0.047740 -0.118149
71 0.064515 -0.053196 -0.178700
72 0.026830 0.046820 -0.119373
73 0.002079 0.010780 -0.016130
74 0.000588 0.004854 0.000995
75 -0.002108 0.008953 -0.002472
76 -0.003601 0.003285 0.029190
77 0.004513 0.008117 -0.005533
78 0.007962 0.001004 0.023650
79 -0.000727 0.010899 0.049499
80 -0.000483 -0.012720 0.032592
81 0.008166 0.009219 0.033656
82 0.006832 -0.009143 0.027797
83 -0.004683 0.008996 0.037440
84 -0.004817 -0.010415 0.032074
85 -0.003349 0.030355 0.074614
86 -0.006465 0.043878 0.067063
87 -0.001540 0.033491 0.077056
88 -0.002512 0.045856 0.063481
89 0.002759 0.029069 0.082235
90 0.006000 0.043581 0.075022
91 -0.003703 -0.021473 -0.122679
92 -0.002496 -0.018148 -0.120112
93 -0.000166 -0.017744 -0.118033
94 0.000139 -0.017643 -0.115044
95 0.002935 -0.023201 -0.129452
96 0.001824 -0.013062 -0.116203
97 0.000101 0.024353 0.162551
98 0.000793 0.018780 0.165624
99 0.000803 0.024421 0.161279
100 0.001856 0.019735 0.163857
101 -0.000386 0.023170 0.160721
102 -0.000966 0.019055 0.163794
103 0.002296 -0.018052 0.021567
104 0.002304 -0.019879 0.019251
105 -0.002231 -0.017072 0.022071
106 -0.001552 -0.018787 0.017504
107 0.000381 -0.015886 0.023597
108 0.000413 -0.018045 0.021421
109 0.000820 -0.170456 -0.170937
110 0.001109 -0.167043 -0.173893
111 -0.000750 -0.169403 -0.171317
112 -0.000944 -0.166336 -0.173688
113 -0.001143 -0.168661 -0.171512
114 -0.001091 -0.167745 -0.172626
115 -0.001438 0.067391 -0.204397
116 -0.001694 0.071505 -0.203553
117 0.000511 0.067030 -0.203032
118 -0.000311 0.069650 -0.204270
119 0.000627 0.064792 -0.205880
120 0.000137 0.071348 -0.203630
121 -0.000399 0.067370 -0.341703
122 -0.000481 0.065681 -0.338991
123 0.000046 0.068202 -0.336450
124 0.000282 0.066702 -0.335821
125 0.000222 0.066770 -0.349568
126 0.000380 0.064354 -0.350299
127 -0.000054 -0.029982 -0.205185
128 -0.000025 -0.030545 -0.207566
129 0.000041 -0.030864 -0.210131
130 -0.000036 -0.031009 -0.209731
131 0.000028 -0.028845 -0.196880
132 -0.000009 -0.028917 -0.195960
133 0.032457 -1.230216 -3.308465
----------------------------------------
Tot 0.097530 -0.496589 -0.873129
----------------------------------------
Max 3.308465
Res 0.338270 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.308465 constrained
Stress-tensor-Voigt (kbar): -17.74 -17.61 -11.34 0.03 0.59 -0.01
(Free)E + p*V (eV/cell) -117927.1943
Target enthalpy (eV/cell) -117978.6983
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 6.666 1.847 -0.020 1.688 1.670 1.694 -0.080 -0.078 -0.080
0.006 0.005 0.004 0.005 0.006
2 6.719 1.853 -0.025 1.647 1.884 1.616 -0.075 -0.135 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.736 1.849 -0.026 1.633 1.902 1.636 -0.073 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.732 1.865 -0.031 1.631 1.864 1.657 -0.076 -0.134 -0.073
0.006 0.006 0.005 0.006 0.006
5 6.736 1.850 -0.026 1.632 1.902 1.636 -0.073 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
6 6.733 1.865 -0.030 1.630 1.865 1.657 -0.076 -0.134 -0.073
0.006 0.006 0.005 0.006 0.006
7 6.746 1.845 -0.026 1.629 1.917 1.645 -0.079 -0.140 -0.073
0.007 0.006 0.003 0.006 0.006
8 6.731 1.850 -0.026 1.629 1.893 1.639 -0.075 -0.134 -0.074
0.006 0.006 0.004 0.006 0.007
9 6.668 1.844 -0.019 1.691 1.666 1.699 -0.081 -0.077 -0.081
0.006 0.005 0.004 0.005 0.007
10 6.718 1.853 -0.025 1.648 1.882 1.615 -0.075 -0.135 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.734 1.854 -0.028 1.656 1.884 1.623 -0.075 -0.134 -0.075
0.006 0.006 0.004 0.006 0.006
12 6.734 1.829 -0.025 1.716 1.678 1.771 -0.089 -0.078 -0.098
0.009 0.008 0.005 0.004 0.006
25 6.794 1.858 -0.040 1.759 1.741 1.747 -0.102 -0.105 -0.098
0.006 0.008 0.006 0.007 0.006
26 6.809 1.859 -0.043 1.759 1.761 1.751 -0.103 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.793 1.858 -0.040 1.759 1.740 1.746 -0.102 -0.104 -0.098
0.006 0.008 0.006 0.007 0.006
28 6.808 1.859 -0.043 1.759 1.760 1.751 -0.103 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.810 1.858 -0.043 1.773 1.737 1.761 -0.105 -0.103 -0.102
0.007 0.008 0.006 0.008 0.006
30 6.804 1.858 -0.041 1.760 1.744 1.759 -0.102 -0.106 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.806 1.859 -0.042 1.755 1.758 1.754 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.006
32 6.811 1.859 -0.043 1.763 1.746 1.763 -0.103 -0.106 -0.102
0.007 0.008 0.005 0.007 0.007
33 6.806 1.859 -0.042 1.756 1.757 1.754 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.006
34 6.811 1.859 -0.043 1.764 1.745 1.763 -0.103 -0.106 -0.102
0.007 0.008 0.005 0.007 0.007
35 6.806 1.860 -0.042 1.754 1.756 1.755 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.006
36 6.806 1.859 -0.042 1.749 1.762 1.755 -0.102 -0.109 -0.101
0.007 0.008 0.006 0.008 0.006
49 6.821 1.854 -0.042 1.766 1.758 1.765 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.840 1.854 -0.045 1.779 1.762 1.774 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.839 1.854 -0.044 1.778 1.762 1.774 -0.109 -0.103 -0.109
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 6.824 1.856 -0.043 1.764 1.760 1.767 -0.104 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
56 6.834 1.856 -0.044 1.770 1.767 1.771 -0.107 -0.108 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.823 1.855 -0.043 1.765 1.759 1.768 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.835 1.856 -0.044 1.771 1.766 1.772 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.766 1.763 1.769 -0.105 -0.108 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.843 1.856 -0.046 1.774 1.767 1.779 -0.109 -0.106 -0.109
0.007 0.009 0.006 0.009 0.007
73 6.831 1.855 -0.043 1.772 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 -0.106
0.006 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.772 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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.763 1.769 -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 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.747 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 -0.106
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 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
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 1.730 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 1.730 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 11.158 0.358 0.227 1.965 1.978 1.968 1.979 1.957 0.009
0.008 0.010 0.008 0.009 0.232 0.234 0.216
14 11.152 0.327 0.250 1.954 1.972 1.964 1.972 1.954 0.010
0.009 0.011 0.009 0.011 0.234 0.236 0.237
15 11.158 0.359 0.227 1.965 1.978 1.968 1.979 1.957 0.009
0.008 0.010 0.008 0.009 0.232 0.234 0.216
16 11.152 0.327 0.250 1.954 1.972 1.964 1.972 1.954 0.010
0.009 0.011 0.009 0.011 0.234 0.236 0.237
17 11.188 0.363 0.244 1.976 1.972 1.968 1.981 1.967 0.007
0.009 0.009 0.006 0.006 0.235 0.233 0.213
18 11.142 0.328 0.240 1.957 1.977 1.966 1.976 1.963 0.009
0.008 0.010 0.008 0.009 0.213 0.234 0.243
19 11.140 0.323 0.248 1.950 1.973 1.962 1.973 1.957 0.011
0.009 0.011 0.010 0.011 0.236 0.235 0.231
20 11.194 0.338 0.271 1.973 1.977 1.968 1.973 1.975 0.006
0.007 0.009 0.007 0.006 0.225 0.233 0.227
21 11.139 0.322 0.249 1.950 1.973 1.961 1.973 1.957 0.011
0.009 0.011 0.010 0.011 0.236 0.235 0.231
22 11.194 0.337 0.272 1.973 1.977 1.968 1.973 1.976 0.006
0.007 0.009 0.007 0.006 0.224 0.233 0.227
23 11.119 0.305 0.256 1.950 1.973 1.960 1.973 1.952 0.011
0.010 0.012 0.010 0.011 0.232 0.234 0.231
24 11.172 0.348 0.237 1.966 1.974 1.969 1.976 1.952 0.009
0.008 0.010 0.008 0.009 0.233 0.235 0.238
37 11.185 0.368 0.220 1.975 1.979 1.974 1.979 1.972 0.006
0.005 0.008 0.006 0.006 0.231 0.224 0.234
38 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 0.233 0.225 0.232
39 11.164 0.316 0.248 1.976 1.979 1.970 1.978 1.973 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.234
40 11.178 0.351 0.229 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
41 11.164 0.316 0.248 1.976 1.979 1.970 1.978 1.973 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.234
42 11.177 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 0.226 0.231
43 11.180 0.355 0.227 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.235
44 11.165 0.317 0.249 1.974 1.978 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.234
45 11.173 0.342 0.234 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.225 0.236
46 11.158 0.307 0.253 1.974 1.979 1.970 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.232 0.229 0.234
47 11.181 0.356 0.226 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.235
48 11.164 0.315 0.250 1.974 1.978 1.971 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.234
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 0.005 0.231 0.228 0.232
62 11.169 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
63 11.166 0.322 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 11.158 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 0.227 0.231
65 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.232
66 11.158 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 0.227 0.231
67 11.171 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 0.230 0.229
68 11.176 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.174 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.229
70 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.173 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.229
72 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 11.183 0.371 0.213 1.978 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.371 0.213 1.978 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 1.978 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 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 2.290 1.029 0.011 0.223 0.243 0.234 0.076 0.051 0.069
0.088 0.057 0.072 0.061 0.078
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 280 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
0.46972235 0.43699639 0.38410047 1 1 O
0.48427830 0.92093181 0.37605613 1 2 O
0.98369901 0.17418576 0.37500621 1 3 O
0.98637717 0.67036002 0.37857743 1 4 O
0.65185682 0.17403491 0.37512569 1 5 O
0.64920093 0.67038946 0.37855671 1 6 O
0.81790106 0.41794231 0.37465424 1 7 O
0.81771245 0.92440643 0.37436065 1 8 O
0.16634068 0.43765589 0.38439384 1 9 O
0.15109827 0.92083327 0.37617295 1 10 O
0.31765432 0.16746631 0.37585428 1 11 O
0.31770931 0.67077423 0.37962487 1 12 O
0.64665780 0.34017715 0.36709052 2 13 Zn
0.65366355 0.83761519 0.36466391 2 14 Zn
0.98922510 0.34039181 0.36726778 2 15 Zn
0.98191875 0.83759187 0.36468595 2 16 Zn
0.31768763 0.33349122 0.36440395 2 17 Zn
0.31775941 0.82865881 0.36692966 2 18 Zn
0.48564216 0.08705928 0.36436841 2 19 Zn
0.49471904 0.59667120 0.36149980 2 20 Zn
0.14983902 0.08703867 0.36438497 2 21 Zn
0.14037944 0.59704533 0.36136112 2 22 Zn
0.81751949 0.09084914 0.36443923 2 23 Zn
0.81744900 0.58902568 0.36497415 2 24 Zn
0.64777635 0.33151544 0.32372107 1 25 O
0.65029289 0.82824853 0.32228768 1 26 O
0.98766364 0.33164533 0.32383481 1 27 O
0.98503931 0.82818703 0.32232965 1 28 O
0.31776787 0.33060724 0.32257717 1 29 O
0.31770556 0.82651840 0.32405831 1 30 O
0.48402278 0.08026983 0.32160489 1 31 O
0.48597287 0.58032070 0.31809334 1 32 O
0.15168968 0.08009908 0.32170531 1 33 O
0.14969961 0.58021001 0.31800963 1 34 O
0.81741171 0.08097350 0.32169901 1 35 O
0.81740449 0.58092173 0.32217011 1 36 O
0.81775257 0.41121262 0.30950590 2 37 Zn
0.81767689 0.91252295 0.30925969 2 38 Zn
0.15074399 0.41001642 0.30717226 2 39 Zn
0.15314065 0.91158690 0.30915721 2 40 Zn
0.48451673 0.41012811 0.30732297 2 41 Zn
0.48238091 0.91158085 0.30921914 2 42 Zn
0.65063853 0.16406503 0.30798337 2 43 Zn
0.65476333 0.66388648 0.30682005 2 44 Zn
0.31769514 0.16308871 0.30762131 2 45 Zn
0.31781544 0.66714466 0.30595969 2 46 Zn
0.98476006 0.16425547 0.30808426 2 47 Zn
0.98051407 0.66385723 0.30675284 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
0.31592986 0.52474648 0.40255547 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 -9.0254 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 -117979.4611 -117978.4510 -117978.5299 0.3696 -5.0110
Dipole moment in unit cell = 0.0000 0.0000 13.1434 D
Electric field for dipole correction = 0.000000 0.000000 -0.003633 Ry/Bohr/e
siesta: 2 -118022.9255 -117975.4178 -117975.4899 1.2367 -2.7560
Dipole moment in unit cell = 0.0000 0.0000 -7.8413 D
Electric field for dipole correction = 0.000000 0.000000 0.002167 Ry/Bohr/e
siesta: 3 -117979.1811 -117978.4892 -117978.6000 0.3056 -5.0760
Dipole moment in unit cell = 0.0000 0.0000 -7.4073 D
Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e
siesta: 4 -117979.1428 -117978.4989 -117978.5794 0.2769 -5.0806
Dipole moment in unit cell = 0.0000 0.0000 -7.3396 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: 5 -117979.1247 -117978.5037 -117978.5846 0.2678 -5.0770
Dipole moment in unit cell = 0.0000 0.0000 -6.9912 D
Electric field for dipole correction = 0.000000 0.000000 0.001932 Ry/Bohr/e
siesta: 6 -117979.0056 -117978.5410 -117978.6217 0.1893 -5.0252
Dipole moment in unit cell = 0.0000 0.0000 -6.8164 D
Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e
siesta: 7 -117978.9714 -117978.5603 -117978.6390 0.1344 -4.9864
Dipole moment in unit cell = 0.0000 0.0000 -6.8010 D
Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e
siesta: 8 -117978.9526 -117978.5873 -117978.6654 0.0829 -4.9443
Dipole moment in unit cell = 0.0000 0.0000 -6.7048 D
Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e
siesta: 9 -117978.9507 -117978.6045 -117978.6819 0.0432 -4.9209
Dipole moment in unit cell = 0.0000 0.0000 -6.8252 D
Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e
siesta: 10 -117978.9505 -117978.6193 -117978.6971 0.0821 -4.9514
Dipole moment in unit cell = 0.0000 0.0000 -6.4735 D
Electric field for dipole correction = 0.000000 0.000000 0.001789 Ry/Bohr/e
siesta: 11 -117978.9527 -117978.7067 -117978.7834 0.0427 -4.9667
Dipole moment in unit cell = 0.0000 0.0000 -6.4113 D
Electric field for dipole correction = 0.000000 0.000000 0.001772 Ry/Bohr/e
siesta: 12 -117978.9536 -117978.7198 -117978.7954 0.0423 -4.9692
Dipole moment in unit cell = 0.0000 0.0000 -6.4190 D
Electric field for dipole correction = 0.000000 0.000000 0.001774 Ry/Bohr/e
siesta: 13 -117978.9509 -117978.7985 -117978.8744 0.0203 -4.9896
Dipole moment in unit cell = 0.0000 0.0000 -6.3817 D
Electric field for dipole correction = 0.000000 0.000000 0.001764 Ry/Bohr/e
siesta: 14 -117978.9508 -117978.8482 -117978.9252 0.0182 -4.9842
Dipole moment in unit cell = 0.0000 0.0000 -6.4809 D
Electric field for dipole correction = 0.000000 0.000000 0.001791 Ry/Bohr/e
siesta: 15 -117978.9476 -117978.8752 -117978.9529 0.0126 -4.9766
Dipole moment in unit cell = 0.0000 0.0000 -6.5649 D
Electric field for dipole correction = 0.000000 0.000000 0.001815 Ry/Bohr/e
siesta: 16 -117978.9464 -117978.8914 -117978.9692 0.0134 -4.9664
Dipole moment in unit cell = 0.0000 0.0000 -6.5782 D
Electric field for dipole correction = 0.000000 0.000000 0.001818 Ry/Bohr/e
siesta: 17 -117978.9453 -117978.9017 -117978.9787 0.0102 -4.9590
Dipole moment in unit cell = 0.0000 0.0000 -6.6172 D
Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e
siesta: 18 -117978.9444 -117978.9094 -117978.9868 0.0051 -4.9537
Dipole moment in unit cell = 0.0000 0.0000 -6.6220 D
Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e
siesta: 19 -117978.9443 -117978.9110 -117978.9884 0.0049 -4.9535
Dipole moment in unit cell = 0.0000 0.0000 -6.6188 D
Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e
siesta: 20 -117978.9439 -117978.9215 -117978.9989 0.0050 -4.9518
Dipole moment in unit cell = 0.0000 0.0000 -6.5969 D
Electric field for dipole correction = 0.000000 0.000000 0.001823 Ry/Bohr/e
siesta: 21 -117978.9440 -117978.9257 -117979.0031 0.0034 -4.9556
Dipole moment in unit cell = 0.0000 0.0000 -6.5722 D
Electric field for dipole correction = 0.000000 0.000000 0.001817 Ry/Bohr/e
siesta: 22 -117978.9440 -117978.9298 -117979.0072 0.0032 -4.9586
Dipole moment in unit cell = 0.0000 0.0000 -6.5713 D
Electric field for dipole correction = 0.000000 0.000000 0.001816 Ry/Bohr/e
siesta: 23 -117978.9438 -117978.9288 -117979.0063 0.0033 -4.9579
Dipole moment in unit cell = 0.0000 0.0000 -6.5604 D
Electric field for dipole correction = 0.000000 0.000000 0.001813 Ry/Bohr/e
siesta: 24 -117978.9437 -117978.9325 -117979.0101 0.0033 -4.9588
Dipole moment in unit cell = 0.0000 0.0000 -6.5665 D
Electric field for dipole correction = 0.000000 0.000000 0.001815 Ry/Bohr/e
siesta: 25 -117978.9436 -117978.9331 -117979.0109 0.0023 -4.9583
Dipole moment in unit cell = 0.0000 0.0000 -6.5646 D
Electric field for dipole correction = 0.000000 0.000000 0.001814 Ry/Bohr/e
siesta: 26 -117978.9437 -117978.9373 -117979.0150 0.0020 -4.9590
Dipole moment in unit cell = 0.0000 0.0000 -6.5714 D
Electric field for dipole correction = 0.000000 0.000000 0.001816 Ry/Bohr/e
siesta: 27 -117978.9437 -117978.9386 -117979.0162 0.0019 -4.9580
Dipole moment in unit cell = 0.0000 0.0000 -6.5722 D
Electric field for dipole correction = 0.000000 0.000000 0.001817 Ry/Bohr/e
siesta: 28 -117978.9437 -117978.9390 -117979.0166 0.0014 -4.9573
Dipole moment in unit cell = 0.0000 0.0000 -6.5660 D
Electric field for dipole correction = 0.000000 0.000000 0.001815 Ry/Bohr/e
siesta: 29 -117978.9439 -117978.9382 -117979.0158 0.0007 -4.9573
Dipole moment in unit cell = 0.0000 0.0000 -6.5620 D
Electric field for dipole correction = 0.000000 0.000000 0.001814 Ry/Bohr/e
siesta: 30 -117978.9439 -117978.9400 -117979.0176 0.0006 -4.9575
Dipole moment in unit cell = 0.0000 0.0000 -6.5636 D
Electric field for dipole correction = 0.000000 0.000000 0.001814 Ry/Bohr/e
siesta: 31 -117978.9440 -117978.9404 -117979.0179 0.0007 -4.9572
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: 32 -117978.9440 -117978.9404 -117979.0179 0.0008 -4.9571
Dipole moment in unit cell = 0.0000 0.0000 -6.5646 D
Electric field for dipole correction = 0.000000 0.000000 0.001814 Ry/Bohr/e
siesta: 33 -117978.9440 -117978.9419 -117979.0194 0.0004 -4.9571
Dipole moment in unit cell = 0.0000 0.0000 -6.5648 D
Electric field for dipole correction = 0.000000 0.000000 0.001815 Ry/Bohr/e
siesta: E_KS(eV) = -117978.9420
siesta: Atomic forces (eV/Ang):
1 -1.482181 0.944261 0.505032
2 -0.004960 -0.341099 -0.372805
3 0.468822 -0.299527 -0.003459
4 -0.391464 0.252583 -0.480166
5 -0.502644 -0.267910 0.002115
6 0.355192 0.272194 -0.482595
7 -0.017680 0.794178 0.035808
8 0.009408 -0.088174 -0.109019
9 1.390787 0.894798 0.447099
10 0.021632 -0.323799 -0.392146
11 0.009590 0.493005 -0.146788
12 -0.029897 -3.561364 1.666897
13 0.173309 -0.112619 0.243647
14 -0.483686 -0.179979 0.695269
15 -0.143228 -0.103720 0.191108
16 0.468093 -0.167322 0.706622
17 0.031971 -0.527409 0.126824
18 -0.017513 2.503452 0.018468
19 -0.073981 -0.078811 0.399848
20 0.355197 -0.081243 -0.781441
21 0.068054 -0.114413 0.411731
22 -0.309021 -0.099528 -0.788503
23 0.043835 -0.122456 0.229263
24 0.045626 -0.063910 0.766616
25 -0.101392 -0.001653 0.016936
26 -0.005729 -0.024392 -0.105446
27 0.127394 0.019439 -0.008027
28 0.024369 -0.015575 -0.121430
29 -0.033896 0.161190 0.214716
30 -0.004088 -0.139872 -0.043583
31 0.009623 0.054390 -0.074334
32 -0.362425 0.082443 1.350444
33 -0.045984 0.066089 -0.115634
34 0.320819 0.089725 1.376835
35 0.036540 0.116017 -0.128479
36 0.043754 -0.001867 -0.045721
37 0.001099 0.152621 0.323719
38 0.009305 0.076917 0.108640
39 -0.047565 0.052823 0.851136
40 -0.190759 0.151841 0.278645
41 0.066975 0.085302 0.702475
42 0.165496 0.165422 0.239287
43 0.032389 0.008744 0.251286
44 0.089577 -0.008246 0.474541
45 0.002956 -0.130391 0.275998
46 -0.000667 0.075111 0.742871
47 -0.030661 -0.030576 0.342497
48 -0.102496 -0.026059 0.638695
49 0.005519 -0.038384 0.318621
50 0.001924 -0.044030 0.114497
51 0.044446 -0.051079 -0.776741
52 0.069853 -0.064037 0.166429
53 -0.048692 -0.056310 -0.702683
54 -0.071193 -0.071467 0.175730
55 -0.022013 0.092632 0.230537
56 0.036921 0.031228 -0.293912
57 0.020705 0.090440 0.165477
58 -0.035701 0.022588 -0.446159
59 -0.005586 0.108856 0.120645
60 -0.003438 0.092336 -0.784661
61 -0.015090 -0.031185 0.030022
62 -0.018381 -0.031437 -0.079784
63 0.036005 -0.021413 0.002581
64 0.058471 0.030163 -0.039428
65 -0.012272 -0.023352 0.003923
66 -0.033086 0.032555 -0.037877
67 0.007499 -0.083162 -0.276631
68 0.003874 0.081793 -0.239864
69 -0.082141 -0.068768 -0.201729
70 -0.030681 0.054347 -0.126998
71 0.077888 -0.064032 -0.199421
72 0.029729 0.051433 -0.126883
73 0.002394 0.011544 -0.012573
74 0.000999 0.003028 0.006399
75 -0.003439 0.009784 0.003272
76 -0.005218 0.000672 0.039899
77 0.005500 0.008929 0.000773
78 0.009181 -0.001683 0.035354
79 -0.001105 0.013263 0.060373
80 -0.000714 -0.014294 0.037114
81 0.010208 0.011534 0.041238
82 0.008096 -0.009971 0.031440
83 -0.006401 0.011393 0.044307
84 -0.005816 -0.011027 0.034994
85 -0.004437 0.028831 0.071718
86 -0.008481 0.046391 0.063356
87 -0.001326 0.031124 0.072756
88 -0.002161 0.048803 0.058169
89 0.003627 0.027702 0.079766
90 0.007669 0.046175 0.071906
91 -0.004933 -0.022331 -0.128914
92 -0.003035 -0.018740 -0.122807
93 -0.000428 -0.017235 -0.121603
94 -0.000115 -0.017583 -0.116832
95 0.004431 -0.023836 -0.135300
96 0.002616 -0.013572 -0.118670
97 0.000052 0.025059 0.164245
98 0.000707 0.018076 0.167657
99 0.001085 0.024957 0.162408
100 0.002326 0.019101 0.165332
101 -0.000616 0.023657 0.161723
102 -0.001348 0.018407 0.165159
103 0.002336 -0.018227 0.022946
104 0.002368 -0.020115 0.019631
105 -0.002584 -0.017149 0.024094
106 -0.001785 -0.018918 0.018184
107 0.000634 -0.015889 0.025722
108 0.000625 -0.018154 0.022239
109 0.001106 -0.170674 -0.171301
110 0.001403 -0.166526 -0.174768
111 -0.000990 -0.169590 -0.171713
112 -0.001177 -0.165781 -0.174636
113 -0.001190 -0.168940 -0.171689
114 -0.001146 -0.167424 -0.173140
115 -0.001737 0.066770 -0.204942
116 -0.001903 0.071885 -0.203794
117 0.000762 0.066409 -0.203519
118 -0.000148 0.070008 -0.204452
119 0.000677 0.064229 -0.206716
120 0.000178 0.071821 -0.204049
121 -0.000493 0.067582 -0.341825
122 -0.000585 0.065457 -0.339054
123 0.000069 0.068361 -0.336641
124 0.000314 0.066515 -0.335930
125 0.000313 0.067008 -0.349660
126 0.000428 0.064148 -0.350355
127 -0.000061 -0.029889 -0.204977
128 -0.000042 -0.030495 -0.207351
129 0.000041 -0.030790 -0.209932
130 -0.000034 -0.030977 -0.209519
131 0.000033 -0.028748 -0.196672
132 0.000004 -0.028864 -0.195744
133 0.120191 -0.749448 -3.403162
----------------------------------------
Tot 0.131387 -0.317908 -0.398884
----------------------------------------
Max 3.561364
Res 0.386000 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.561364 constrained
Stress-tensor-Voigt (kbar): -17.03 -17.19 -10.71 0.00 0.48 -0.03
(Free)E + p*V (eV/cell) -117929.4595
Target enthalpy (eV/cell) -117979.0195
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 6.671 1.835 -0.016 1.704 1.662 1.698 -0.083 -0.075 -0.082
0.006 0.004 0.004 0.006 0.007
2 6.710 1.854 -0.024 1.649 1.874 1.610 -0.075 -0.133 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.735 1.850 -0.026 1.633 1.898 1.639 -0.073 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.728 1.868 -0.031 1.631 1.857 1.655 -0.077 -0.132 -0.072
0.006 0.006 0.005 0.006 0.006
5 6.735 1.850 -0.026 1.632 1.898 1.639 -0.073 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.729 1.868 -0.031 1.630 1.857 1.656 -0.077 -0.132 -0.072
0.006 0.006 0.005 0.006 0.006
7 6.747 1.844 -0.026 1.632 1.920 1.642 -0.080 -0.140 -0.072
0.007 0.005 0.003 0.006 0.006
8 6.729 1.851 -0.026 1.634 1.885 1.637 -0.075 -0.134 -0.074
0.006 0.006 0.004 0.006 0.007
9 6.676 1.831 -0.015 1.708 1.660 1.707 -0.084 -0.075 -0.084
0.006 0.005 0.004 0.006 0.007
10 6.709 1.855 -0.024 1.650 1.873 1.609 -0.075 -0.133 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.734 1.855 -0.028 1.654 1.884 1.623 -0.074 -0.134 -0.076
0.006 0.006 0.004 0.006 0.006
12 6.727 1.825 -0.022 1.695 1.683 1.776 -0.082 -0.079 -0.099
0.009 0.007 0.004 0.004 0.006
25 6.789 1.858 -0.039 1.759 1.735 1.745 -0.102 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.807 1.859 -0.043 1.760 1.758 1.751 -0.103 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
27 6.788 1.859 -0.039 1.758 1.734 1.745 -0.101 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.806 1.859 -0.042 1.760 1.757 1.751 -0.103 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
29 6.807 1.858 -0.042 1.776 1.728 1.762 -0.105 -0.101 -0.102
0.007 0.008 0.006 0.007 0.006
30 6.800 1.858 -0.041 1.759 1.741 1.757 -0.101 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.806 1.859 -0.042 1.756 1.756 1.754 -0.101 -0.109 -0.101
0.007 0.008 0.005 0.008 0.006
32 6.807 1.859 -0.042 1.762 1.741 1.762 -0.102 -0.106 -0.101
0.007 0.008 0.005 0.007 0.007
33 6.805 1.860 -0.042 1.756 1.754 1.754 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.006
34 6.806 1.859 -0.042 1.763 1.739 1.762 -0.102 -0.105 -0.102
0.007 0.008 0.005 0.007 0.007
35 6.804 1.860 -0.042 1.755 1.752 1.756 -0.101 -0.109 -0.101
0.007 0.008 0.005 0.008 0.006
36 6.804 1.859 -0.042 1.749 1.759 1.756 -0.102 -0.108 -0.100
0.006 0.008 0.006 0.008 0.006
49 6.820 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 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.843 1.855 -0.045 1.781 1.762 1.776 -0.110 -0.102 -0.110
0.007 0.009 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.842 1.855 -0.045 1.780 1.762 1.775 -0.110 -0.103 -0.109
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 6.823 1.856 -0.043 1.764 1.760 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.835 1.856 -0.044 1.770 1.767 1.771 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.823 1.856 -0.043 1.765 1.758 1.768 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.837 1.856 -0.045 1.772 1.766 1.773 -0.108 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.766 1.762 1.769 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.845 1.856 -0.046 1.775 1.767 1.780 -0.110 -0.106 -0.110
0.007 0.009 0.006 0.009 0.007
73 6.831 1.855 -0.043 1.772 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 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -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 1.767 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.766 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 -0.106
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 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
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 -0.114
0.007 0.007 0.007 0.009 0.007
103 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
104 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
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 1.730 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 0.362 0.225 1.967 1.978 1.969 1.979 1.957 0.009
0.008 0.010 0.007 0.008 0.231 0.235 0.214
14 11.160 0.335 0.247 1.955 1.972 1.964 1.972 1.957 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.238
15 11.161 0.363 0.225 1.967 1.979 1.969 1.980 1.957 0.009
0.008 0.010 0.007 0.008 0.231 0.235 0.213
16 11.161 0.335 0.247 1.955 1.972 1.964 1.972 1.957 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.238
17 11.191 0.370 0.245 1.978 1.973 1.969 1.981 1.968 0.007
0.008 0.008 0.006 0.005 0.232 0.232 0.209
18 11.141 0.325 0.242 1.957 1.976 1.966 1.977 1.962 0.009
0.008 0.010 0.008 0.009 0.214 0.235 0.243
19 11.145 0.329 0.245 1.950 1.973 1.962 1.973 1.960 0.010
0.009 0.011 0.009 0.011 0.237 0.235 0.231
20 11.200 0.348 0.268 1.973 1.977 1.970 1.973 1.976 0.005
0.007 0.009 0.007 0.006 0.220 0.233 0.228
21 11.144 0.328 0.245 1.950 1.973 1.962 1.973 1.960 0.010
0.009 0.011 0.009 0.011 0.237 0.235 0.231
22 11.199 0.348 0.269 1.973 1.977 1.969 1.972 1.976 0.005
0.007 0.009 0.007 0.006 0.218 0.233 0.228
23 11.120 0.306 0.254 1.951 1.973 1.959 1.973 1.953 0.011
0.010 0.011 0.010 0.011 0.232 0.234 0.231
24 11.182 0.359 0.232 1.968 1.975 1.970 1.976 1.954 0.009
0.008 0.010 0.008 0.009 0.233 0.234 0.238
37 11.191 0.377 0.215 1.976 1.979 1.974 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.235
38 11.175 0.346 0.231 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.231
39 11.167 0.319 0.247 1.977 1.979 1.970 1.978 1.973 0.005
0.005 0.006 0.005 0.006 0.233 0.230 0.234
40 11.182 0.357 0.226 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
41 11.167 0.319 0.247 1.976 1.979 1.970 1.978 1.973 0.005
0.005 0.006 0.005 0.006 0.233 0.230 0.234
42 11.181 0.356 0.227 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
43 11.185 0.362 0.223 1.975 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.236
44 11.167 0.318 0.248 1.974 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.235
45 11.176 0.347 0.231 1.974 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.225 0.236
46 11.163 0.313 0.250 1.975 1.979 1.970 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.232 0.229 0.234
47 11.185 0.363 0.223 1.975 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 11.166 0.316 0.249 1.974 1.978 1.971 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.235
61 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
62 11.169 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
63 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.157 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 0.227 0.231
65 11.167 0.324 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.229 0.232
66 11.157 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 0.226 0.231
67 11.171 0.333 0.237 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.228
68 11.176 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
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 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.174 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
72 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
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 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 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 0.227 0.229 0.228
92 11.183 0.372 0.213 1.978 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
93 11.183 0.372 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 1.978 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 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 2.234 0.901 0.015 0.229 0.230 0.236 0.086 0.051 0.087
0.095 0.063 0.075 0.070 0.096
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 285 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
0.46770298 0.43974042 0.38577376 1 1 O
0.48361561 0.92083401 0.37662562 1 2 O
0.98353914 0.17490201 0.37537776 1 3 O
0.98753579 0.66976290 0.37936970 1 4 O
0.65206538 0.17471415 0.37550142 1 5 O
0.64810562 0.66979447 0.37933316 1 6 O
0.81794933 0.41714990 0.37501156 1 7 O
0.81771618 0.92495031 0.37469170 1 8 O
0.16844644 0.44047744 0.38609834 1 9 O
0.15174423 0.92072074 0.37675150 1 10 O
0.31763522 0.16746011 0.37632438 1 11 O
0.31771210 0.67130558 0.38004368 1 12 O
0.64632603 0.34053169 0.36761469 2 13 Zn
0.65399904 0.83756977 0.36479475 2 14 Zn
0.98963207 0.34078093 0.36781788 2 15 Zn
0.98161710 0.83753360 0.36481661 2 16 Zn
0.31769686 0.33319267 0.36457786 2 17 Zn
0.31777431 0.82620320 0.36752011 2 18 Zn
0.48574795 0.08692362 0.36446622 2 19 Zn
0.49490024 0.59842396 0.36158440 2 20 Zn
0.14973327 0.08691593 0.36448096 2 21 Zn
0.14015708 0.59891280 0.36142319 2 22 Zn
0.81748539 0.09143288 0.36454722 2 23 Zn
0.81739917 0.58929569 0.36516131 2 24 Zn
0.64735160 0.33184508 0.32414129 1 25 O
0.65023808 0.82825178 0.32248795 1 26 O
0.98807963 0.33196001 0.32426512 1 27 O
0.98507259 0.82813531 0.32252902 1 28 O
0.31778857 0.33076279 0.32284722 1 29 O
0.31771311 0.82654955 0.32448125 1 30 O
0.48401091 0.08015719 0.32175747 1 31 O
0.48658245 0.58013407 0.31780015 1 32 O
0.15174063 0.07996782 0.32186716 1 33 O
0.14912476 0.58002197 0.31770844 1 34 O
0.81737563 0.08097554 0.32185679 1 35 O
0.81736806 0.58096119 0.32241309 1 36 O
0.81776948 0.41091583 0.30959179 2 37 Zn
0.81767647 0.91248772 0.30929519 2 38 Zn
0.15066205 0.40964008 0.30689670 2 39 Zn
0.15357891 0.91135142 0.30918471 2 40 Zn
0.48455854 0.40975744 0.30706898 2 41 Zn
0.48196333 0.91133931 0.30925448 2 42 Zn
0.65055352 0.16427366 0.30805250 2 43 Zn
0.65521488 0.66386397 0.30674069 2 44 Zn
0.31768736 0.16313880 0.30763438 2 45 Zn
0.31781295 0.66776499 0.30578760 2 46 Zn
0.98483888 0.16452479 0.30813690 2 47 Zn
0.98004348 0.66385389 0.30663952 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
0.31588617 0.51586438 0.40152480 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 -8.8632 D
Electric field for dipole correction = 0.000000 0.000000 0.002450 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.4079 -117978.6052 -117978.6827 0.2944 -5.0092
Dipole moment in unit cell = 0.0000 0.0000 9.7525 D
Electric field for dipole correction = 0.000000 0.000000 -0.002696 Ry/Bohr/e
siesta: 2 -118009.9545 -117976.0004 -117976.0729 1.0939 -3.1213
Dipole moment in unit cell = 0.0000 0.0000 -7.5891 D
Electric field for dipole correction = 0.000000 0.000000 0.002098 Ry/Bohr/e
siesta: 3 -117979.2230 -117978.6485 -117978.7452 0.2416 -5.0923
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: 4 -117979.2116 -117978.6539 -117978.7388 0.2331 -5.0967
Dipole moment in unit cell = 0.0000 0.0000 -7.3690 D
Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e
siesta: 5 -117979.1731 -117978.6641 -117978.7484 0.2216 -5.0946
Dipole moment in unit cell = 0.0000 0.0000 -7.2160 D
Electric field for dipole correction = 0.000000 0.000000 0.001995 Ry/Bohr/e
siesta: 6 -117979.1031 -117978.6887 -117978.7713 0.1896 -5.0720
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: 7 -117979.0711 -117978.7085 -117978.7882 0.1585 -5.0424
Dipole moment in unit cell = 0.0000 0.0000 -6.9397 D
Electric field for dipole correction = 0.000000 0.000000 0.001918 Ry/Bohr/e
siesta: 8 -117979.0386 -117978.7455 -117978.8247 0.0960 -4.9718
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: 9 -117979.0342 -117978.7671 -117978.8468 0.0577 -4.9333
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: 10 -117979.0322 -117978.7980 -117978.8783 0.0340 -4.9232
Dipole moment in unit cell = 0.0000 0.0000 -6.7792 D
Electric field for dipole correction = 0.000000 0.000000 0.001874 Ry/Bohr/e
siesta: 11 -117979.0337 -117978.8037 -117978.8813 0.0364 -4.9263
Dipole moment in unit cell = 0.0000 0.0000 -6.7323 D
Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e
siesta: 12 -117979.0348 -117978.8051 -117978.8819 0.0401 -4.9266
Dipole moment in unit cell = 0.0000 0.0000 -6.7359 D
Electric field for dipole correction = 0.000000 0.000000 0.001862 Ry/Bohr/e
siesta: 13 -117979.0344 -117978.8130 -117978.8896 0.0292 -4.9203
Dipole moment in unit cell = 0.0000 0.0000 -6.5591 D
Electric field for dipole correction = 0.000000 0.000000 0.001813 Ry/Bohr/e
siesta: 14 -117979.0319 -117978.8827 -117978.9598 0.0178 -4.9638
Dipole moment in unit cell = 0.0000 0.0000 -6.3695 D
Electric field for dipole correction = 0.000000 0.000000 0.001761 Ry/Bohr/e
siesta: 15 -117979.0372 -117978.9209 -117979.0000 0.0152 -4.9678
Dipole moment in unit cell = 0.0000 0.0000 -6.4315 D
Electric field for dipole correction = 0.000000 0.000000 0.001778 Ry/Bohr/e
siesta: 16 -117979.0325 -117978.9493 -117979.0281 0.0081 -4.9844
Dipole moment in unit cell = 0.0000 0.0000 -6.4378 D
Electric field for dipole correction = 0.000000 0.000000 0.001779 Ry/Bohr/e
siesta: 17 -117979.0316 -117978.9684 -117979.0481 0.0091 -4.9913
Dipole moment in unit cell = 0.0000 0.0000 -6.7105 D
Electric field for dipole correction = 0.000000 0.000000 0.001855 Ry/Bohr/e
siesta: 18 -117979.0268 -117978.9972 -117979.0777 0.0213 -4.9612
Dipole moment in unit cell = 0.0000 0.0000 -6.7466 D
Electric field for dipole correction = 0.000000 0.000000 0.001865 Ry/Bohr/e
siesta: 19 -117979.0270 -117979.0071 -117979.0867 0.0124 -4.9571
Dipole moment in unit cell = 0.0000 0.0000 -6.7600 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 20 -117979.0266 -117979.0130 -117979.0922 0.0135 -4.9562
Dipole moment in unit cell = 0.0000 0.0000 -6.7565 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 21 -117979.0265 -117979.0128 -117979.0922 0.0128 -4.9564
Dipole moment in unit cell = 0.0000 0.0000 -6.7617 D
Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e
siesta: 22 -117979.0263 -117979.0162 -117979.0956 0.0123 -4.9555
Dipole moment in unit cell = 0.0000 0.0000 -6.7206 D
Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e
siesta: 23 -117979.0266 -117979.0206 -117979.1001 0.0051 -4.9606
Dipole moment in unit cell = 0.0000 0.0000 -6.7091 D
Electric field for dipole correction = 0.000000 0.000000 0.001854 Ry/Bohr/e
siesta: 24 -117979.0267 -117979.0224 -117979.1016 0.0049 -4.9627
Dipole moment in unit cell = 0.0000 0.0000 -6.6960 D
Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e
siesta: 25 -117979.0270 -117979.0266 -117979.1058 0.0018 -4.9640
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: 26 -117979.0270 -117979.0267 -117979.1057 0.0017 -4.9634
Dipole moment in unit cell = 0.0000 0.0000 -6.6885 D
Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e
siesta: 27 -117979.0270 -117979.0277 -117979.1067 0.0014 -4.9642
Dipole moment in unit cell = 0.0000 0.0000 -6.6938 D
Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e
siesta: 28 -117979.0270 -117979.0286 -117979.1076 0.0014 -4.9650
Dipole moment in unit cell = 0.0000 0.0000 -6.6917 D
Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e
siesta: 29 -117979.0270 -117979.0278 -117979.1067 0.0014 -4.9655
Dipole moment in unit cell = 0.0000 0.0000 -6.6849 D
Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e
siesta: 30 -117979.0272 -117979.0257 -117979.1047 0.0011 -4.9660
Dipole moment in unit cell = 0.0000 0.0000 -6.6908 D
Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e
siesta: 31 -117979.0272 -117979.0259 -117979.1048 0.0006 -4.9650
Dipole moment in unit cell = 0.0000 0.0000 -6.6914 D
Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e
siesta: 32 -117979.0271 -117979.0258 -117979.1047 0.0006 -4.9648
Dipole moment in unit cell = 0.0000 0.0000 -6.6913 D
Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e
siesta: 33 -117979.0271 -117979.0258 -117979.1047 0.0006 -4.9650
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: 34 -117979.0272 -117979.0260 -117979.1049 0.0006 -4.9651
Dipole moment in unit cell = 0.0000 0.0000 -6.6914 D
Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e
siesta: 35 -117979.0271 -117979.0263 -117979.1052 0.0005 -4.9652
Dipole moment in unit cell = 0.0000 0.0000 -6.6914 D
Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e
siesta: E_KS(eV) = -117979.0263
siesta: Atomic forces (eV/Ang):
1 -1.232123 0.519102 0.149350
2 0.066378 -0.340660 -0.499606
3 0.552085 -0.378935 0.015047
4 -0.579665 0.348642 -0.564351
5 -0.593858 -0.338203 0.013128
6 0.538012 0.368906 -0.569294
7 -0.027914 0.971180 0.081395
8 0.012020 -0.105105 -0.151075
9 0.901990 0.325212 0.022503
10 -0.048671 -0.317184 -0.509742
11 0.011690 0.574391 -0.241725
12 -0.032041 -4.340044 1.662797
13 0.171213 -0.109126 0.086564
14 -0.545341 -0.198515 0.817321
15 -0.133609 -0.095936 -0.015858
16 0.523895 -0.186875 0.822878
17 0.040158 -0.784703 0.090580
18 -0.015643 3.266167 -0.151755
19 -0.071752 -0.083421 0.490525
20 0.226079 -0.243978 -0.802532
21 0.065306 -0.126162 0.508143
22 -0.175318 -0.258837 -0.801840
23 0.056579 -0.093383 0.298180
24 0.056770 -0.083241 0.827315
25 -0.121466 0.000864 -0.088575
26 -0.008402 -0.040349 -0.139645
27 0.146464 0.018857 -0.120935
28 0.031488 -0.025607 -0.156374
29 -0.040198 0.198780 0.231094
30 -0.005635 -0.183442 -0.125760
31 0.005479 0.064155 -0.110627
32 -0.454879 0.101739 1.493338
33 -0.051377 0.079008 -0.160789
34 0.404006 0.109963 1.523018
35 0.044319 0.135767 -0.169275
36 0.052766 -0.017601 -0.079949
37 -0.000768 0.184127 0.365091
38 0.010096 0.084840 0.113590
39 -0.065504 0.050070 1.153741
40 -0.216113 0.178930 0.311155
41 0.092141 0.083296 0.992897
42 0.185975 0.193311 0.263358
43 0.039772 0.014937 0.303777
44 0.118582 0.014474 0.561171
45 0.004556 -0.154278 0.316685
46 0.001939 0.112348 0.910935
47 -0.036452 -0.025139 0.400469
48 -0.146407 -0.002792 0.736615
49 0.006829 -0.043346 0.374479
50 0.002785 -0.047433 0.140276
51 0.053285 -0.059737 -0.931695
52 0.075183 -0.069001 0.194211
53 -0.058374 -0.066421 -0.838800
54 -0.077406 -0.076368 0.205053
55 -0.025627 0.103962 0.269669
56 0.045176 0.035030 -0.329688
57 0.025197 0.102322 0.202017
58 -0.042459 0.026719 -0.499042
59 -0.006550 0.125496 0.151493
60 -0.004328 0.097939 -0.889829
61 -0.016641 -0.034735 0.028361
62 -0.020737 -0.029838 -0.095856
63 0.042672 -0.026497 -0.002135
64 0.065501 0.042455 -0.043388
65 -0.017433 -0.028470 -0.001866
66 -0.037715 0.045500 -0.043822
67 0.009680 -0.095859 -0.313077
68 0.004915 0.091185 -0.259463
69 -0.097725 -0.079378 -0.225421
70 -0.033841 0.060373 -0.135634
71 0.091178 -0.075106 -0.220385
72 0.031915 0.055401 -0.134074
73 0.002746 0.012573 -0.008583
74 0.001437 0.000851 0.011507
75 -0.004660 0.011009 0.009061
76 -0.006690 -0.002284 0.050325
77 0.006387 0.010157 0.007132
78 0.010169 -0.004688 0.046787
79 -0.001441 0.015463 0.071362
80 -0.000943 -0.015565 0.041039
81 0.012065 0.013681 0.049169
82 0.009143 -0.010635 0.034851
83 -0.007892 0.013666 0.051501
84 -0.006636 -0.011374 0.037692
85 -0.005387 0.027104 0.068568
86 -0.010480 0.048983 0.059687
87 -0.001093 0.028490 0.068282
88 -0.001801 0.051889 0.053122
89 0.004348 0.026134 0.077047
90 0.009310 0.048838 0.068835
91 -0.006113 -0.022842 -0.135346
92 -0.003450 -0.019567 -0.125454
93 -0.000706 -0.016314 -0.125523
94 -0.000387 -0.017841 -0.118734
95 0.005883 -0.024121 -0.141350
96 0.003303 -0.014302 -0.121070
97 -0.000005 0.025851 0.166078
98 0.000605 0.017356 0.169769
99 0.001338 0.025542 0.163723
100 0.002761 0.018480 0.166834
101 -0.000811 0.024248 0.162950
102 -0.001729 0.017765 0.166524
103 0.002372 -0.018517 0.024417
104 0.002436 -0.020239 0.020039
105 -0.002892 -0.017297 0.026231
106 -0.001985 -0.018991 0.018834
107 0.000921 -0.016049 0.028016
108 0.000776 -0.018183 0.022970
109 0.001360 -0.170941 -0.171695
110 0.001720 -0.165932 -0.175648
111 -0.001195 -0.169827 -0.172151
112 -0.001443 -0.165158 -0.175588
113 -0.001243 -0.169254 -0.171953
114 -0.001211 -0.167039 -0.173649
115 -0.002044 0.066150 -0.205532
116 -0.002084 0.072249 -0.203977
117 0.001019 0.065770 -0.204046
118 -0.000013 0.070356 -0.204573
119 0.000735 0.063625 -0.207570
120 0.000227 0.072326 -0.204406
121 -0.000561 0.067793 -0.341736
122 -0.000664 0.065261 -0.338929
123 0.000093 0.068531 -0.336612
124 0.000315 0.066309 -0.335849
125 0.000357 0.067227 -0.349544
126 0.000513 0.063949 -0.350223
127 -0.000066 -0.029828 -0.204991
128 -0.000064 -0.030484 -0.207361
129 0.000042 -0.030752 -0.209955
130 -0.000032 -0.030979 -0.209533
131 0.000037 -0.028684 -0.196683
132 0.000024 -0.028849 -0.195752
133 0.337811 0.343983 -2.773108
----------------------------------------
Tot 0.116635 -0.345184 -0.450429
----------------------------------------
Max 4.340044
Res 0.415236 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.340044 constrained
Stress-tensor-Voigt (kbar): -16.72 -16.95 -10.35 -0.03 0.28 -0.06
(Free)E + p*V (eV/cell) -117930.5564
Target enthalpy (eV/cell) -117979.1052
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 6.689 1.825 -0.014 1.720 1.665 1.712 -0.085 -0.076 -0.087
0.007 0.004 0.004 0.006 0.007
2 6.700 1.856 -0.023 1.653 1.861 1.603 -0.074 -0.131 -0.072
0.006 0.006 0.004 0.006 0.006
3 6.734 1.850 -0.026 1.632 1.892 1.643 -0.072 -0.136 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.722 1.872 -0.031 1.630 1.845 1.654 -0.077 -0.130 -0.071
0.006 0.007 0.005 0.006 0.005
5 6.734 1.851 -0.026 1.632 1.893 1.642 -0.072 -0.136 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.723 1.871 -0.031 1.630 1.846 1.655 -0.077 -0.130 -0.071
0.006 0.007 0.005 0.006 0.005
7 6.747 1.844 -0.026 1.633 1.922 1.639 -0.081 -0.140 -0.071
0.007 0.005 0.003 0.006 0.005
8 6.726 1.852 -0.026 1.638 1.877 1.636 -0.075 -0.133 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.701 1.823 -0.014 1.726 1.665 1.728 -0.087 -0.076 -0.091
0.007 0.004 0.004 0.007 0.007
10 6.698 1.856 -0.023 1.653 1.860 1.602 -0.074 -0.131 -0.072
0.006 0.006 0.004 0.006 0.006
11 6.732 1.857 -0.028 1.652 1.883 1.624 -0.072 -0.134 -0.077
0.006 0.006 0.004 0.006 0.006
12 6.726 1.822 -0.020 1.671 1.700 1.777 -0.074 -0.083 -0.099
0.009 0.007 0.004 0.004 0.006
25 6.784 1.859 -0.039 1.758 1.729 1.744 -0.101 -0.102 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.806 1.859 -0.043 1.762 1.754 1.751 -0.103 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
27 6.782 1.859 -0.039 1.757 1.728 1.744 -0.101 -0.101 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.805 1.859 -0.042 1.762 1.753 1.751 -0.103 -0.107 -0.102
0.006 0.008 0.006 0.008 0.006
29 6.803 1.858 -0.042 1.778 1.718 1.764 -0.105 -0.099 -0.102
0.007 0.008 0.006 0.007 0.006
30 6.796 1.858 -0.040 1.758 1.738 1.755 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.805 1.860 -0.042 1.756 1.753 1.755 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.006
32 6.802 1.860 -0.042 1.760 1.738 1.760 -0.101 -0.105 -0.101
0.007 0.007 0.005 0.007 0.007
33 6.804 1.860 -0.042 1.756 1.752 1.755 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.006
34 6.802 1.860 -0.042 1.761 1.736 1.760 -0.101 -0.105 -0.101
0.007 0.007 0.005 0.007 0.007
35 6.803 1.860 -0.042 1.755 1.749 1.757 -0.101 -0.108 -0.101
0.007 0.008 0.005 0.008 0.006
36 6.803 1.859 -0.042 1.748 1.755 1.758 -0.102 -0.107 -0.100
0.006 0.008 0.006 0.007 0.006
49 6.820 1.854 -0.042 1.765 1.757 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.845 1.855 -0.046 1.783 1.761 1.777 -0.111 -0.102 -0.110
0.007 0.009 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.844 1.855 -0.046 1.782 1.762 1.776 -0.110 -0.102 -0.110
0.007 0.009 0.006 0.008 0.007
54 6.823 1.854 -0.042 1.770 1.756 1.764 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
55 6.823 1.856 -0.043 1.764 1.759 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.771 1.768 1.772 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.823 1.856 -0.043 1.764 1.758 1.768 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.838 1.856 -0.045 1.773 1.766 1.774 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.766 1.762 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.847 1.856 -0.046 1.776 1.767 1.782 -0.110 -0.106 -0.110
0.007 0.009 0.006 0.009 0.007
73 6.831 1.855 -0.043 1.772 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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
76 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
77 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
78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.747 1.770 -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 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
97 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
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
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 -0.114
0.007 0.007 0.007 0.009 0.007
103 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
104 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
105 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
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 1.730 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 11.163 0.365 0.224 1.969 1.979 1.970 1.980 1.958 0.009
0.008 0.010 0.007 0.008 0.231 0.235 0.212
14 11.168 0.343 0.243 1.956 1.972 1.965 1.972 1.959 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.238
15 11.163 0.366 0.224 1.969 1.979 1.970 1.980 1.957 0.009
0.008 0.010 0.007 0.008 0.231 0.235 0.212
16 11.169 0.343 0.243 1.956 1.972 1.965 1.972 1.959 0.010
0.009 0.011 0.009 0.010 0.236 0.235 0.238
17 11.193 0.374 0.249 1.980 1.973 1.969 1.982 1.968 0.007
0.008 0.008 0.006 0.005 0.228 0.232 0.204
18 11.140 0.322 0.245 1.956 1.975 1.966 1.977 1.962 0.009
0.008 0.010 0.008 0.009 0.216 0.235 0.242
19 11.150 0.334 0.242 1.951 1.973 1.962 1.973 1.962 0.010
0.009 0.011 0.009 0.011 0.237 0.234 0.231
20 11.206 0.359 0.264 1.973 1.977 1.971 1.972 1.976 0.005
0.007 0.009 0.007 0.006 0.215 0.234 0.231
21 11.149 0.334 0.242 1.951 1.973 1.962 1.973 1.962 0.010
0.009 0.011 0.009 0.011 0.237 0.234 0.231
22 11.206 0.359 0.265 1.973 1.977 1.971 1.972 1.977 0.005
0.007 0.009 0.007 0.006 0.213 0.234 0.231
23 11.121 0.308 0.253 1.952 1.973 1.959 1.973 1.955 0.011
0.010 0.011 0.010 0.011 0.232 0.233 0.231
24 11.192 0.371 0.226 1.971 1.975 1.971 1.976 1.955 0.009
0.008 0.010 0.008 0.009 0.233 0.234 0.239
37 11.197 0.387 0.210 1.976 1.979 1.974 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.235
38 11.177 0.351 0.228 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
39 11.170 0.323 0.246 1.977 1.979 1.970 1.978 1.974 0.005
0.005 0.006 0.005 0.005 0.233 0.231 0.234
40 11.186 0.363 0.223 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
41 11.170 0.322 0.246 1.977 1.979 1.970 1.978 1.973 0.005
0.005 0.006 0.005 0.006 0.233 0.230 0.234
42 11.185 0.362 0.224 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
43 11.190 0.369 0.220 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.236
44 11.168 0.319 0.248 1.974 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.236
45 11.180 0.352 0.228 1.975 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.225 0.237
46 11.168 0.319 0.247 1.975 1.978 1.970 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.235
47 11.190 0.370 0.219 1.975 1.979 1.972 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.236
48 11.168 0.318 0.248 1.974 1.978 1.971 1.978 1.974 0.006
0.005 0.006 0.005 0.006 0.233 0.229 0.235
61 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.170 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.232 0.232
63 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.156 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
65 11.167 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.155 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
67 11.171 0.332 0.237 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
68 11.177 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.229
70 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.174 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 0.231 0.229
72 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
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 0.233 0.232
90 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 0.231
91 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 0.227 0.229 0.228
92 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
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 1.978 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 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
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 0.196 1.975 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 1.981 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 1.981 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 1.981 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 1.981 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 1.981 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 2.161 0.761 0.021 0.235 0.221 0.230 0.093 0.055 0.099
0.102 0.068 0.078 0.084 0.115
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 290 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
0.46829708 0.43893312 0.38528147 1 1 O
0.48381058 0.92086278 0.37645808 1 2 O
0.98358617 0.17469128 0.37526845 1 3 O
0.98719493 0.66993858 0.37913661 1 4 O
0.65200402 0.17451432 0.37539088 1 5 O
0.64842786 0.66996951 0.37910473 1 6 O
0.81793513 0.41738303 0.37490643 1 7 O
0.81771508 0.92479030 0.37459430 1 8 O
0.16782692 0.43964734 0.38559687 1 9 O
0.15155418 0.92075385 0.37658129 1 10 O
0.31764084 0.16746193 0.37618607 1 11 O
0.31771128 0.67114925 0.37992047 1 12 O
0.64642363 0.34042738 0.36746048 2 13 Zn
0.65390034 0.83758313 0.36475626 2 14 Zn
0.98951234 0.34066645 0.36765604 2 15 Zn
0.98170585 0.83755074 0.36477817 2 16 Zn
0.31769415 0.33328051 0.36452669 2 17 Zn
0.31776993 0.82692565 0.36734640 2 18 Zn
0.48571683 0.08696353 0.36443744 2 19 Zn
0.49484693 0.59790829 0.36155951 2 20 Zn
0.14976438 0.08695204 0.36445272 2 21 Zn
0.14022250 0.59836339 0.36140493 2 22 Zn
0.81749543 0.09126114 0.36451545 2 23 Zn
0.81741383 0.58921625 0.36510625 2 24 Zn
0.64747656 0.33174809 0.32401766 1 25 O
0.65025420 0.82825083 0.32242903 1 26 O
0.98795724 0.33186743 0.32413852 1 27 O
0.98506280 0.82815053 0.32247037 1 28 O
0.31778248 0.33071702 0.32276777 1 29 O
0.31771089 0.82654039 0.32435682 1 30 O
0.48401440 0.08019033 0.32171258 1 31 O
0.48640311 0.58018898 0.31788641 1 32 O
0.15172564 0.08000644 0.32181954 1 33 O
0.14929388 0.58007729 0.31779705 1 34 O
0.81738625 0.08097494 0.32181037 1 35 O
0.81737878 0.58094958 0.32234160 1 36 O
0.81776451 0.41100315 0.30956652 2 37 Zn
0.81767659 0.91249808 0.30928475 2 38 Zn
0.15068616 0.40975080 0.30697777 2 39 Zn
0.15344997 0.91142070 0.30917662 2 40 Zn
0.48454624 0.40986649 0.30714371 2 41 Zn
0.48208618 0.91141037 0.30924408 2 42 Zn
0.65057853 0.16421228 0.30803217 2 43 Zn
0.65508203 0.66387059 0.30676404 2 44 Zn
0.31768965 0.16312406 0.30763053 2 45 Zn
0.31781369 0.66758249 0.30583823 2 46 Zn
0.98481569 0.16444556 0.30812141 2 47 Zn
0.98018193 0.66385487 0.30667286 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
0.31589902 0.51847752 0.40182802 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 -5.6769 D
Electric field for dipole correction = 0.000000 0.000000 0.001569 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.1178 -117979.1014 -117979.1802 0.1503 -4.9465
Dipole moment in unit cell = 0.0000 0.0000 -25.9896 D
Electric field for dipole correction = 0.000000 0.000000 0.007184 Ry/Bohr/e
siesta: 2 -118016.7952 -117976.9945 -117977.0795 1.8088 -2.7377
Dipole moment in unit cell = 0.0000 0.0000 -5.9739 D
Electric field for dipole correction = 0.000000 0.000000 0.001651 Ry/Bohr/e
siesta: 3 -117979.0830 -117979.0905 -117979.1440 0.1282 -4.9326
Dipole moment in unit cell = 0.0000 0.0000 -6.2520 D
Electric field for dipole correction = 0.000000 0.000000 0.001728 Ry/Bohr/e
siesta: 4 -117979.0630 -117979.0781 -117979.1579 0.1048 -4.9201
Dipole moment in unit cell = 0.0000 0.0000 -6.4615 D
Electric field for dipole correction = 0.000000 0.000000 0.001786 Ry/Bohr/e
siesta: 5 -117979.0540 -117979.0673 -117979.1454 0.0842 -4.9137
Dipole moment in unit cell = 0.0000 0.0000 -6.6514 D
Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e
siesta: 6 -117979.0439 -117979.0521 -117979.1300 0.0351 -4.9435
Dipole moment in unit cell = 0.0000 0.0000 -6.6473 D
Electric field for dipole correction = 0.000000 0.000000 0.001837 Ry/Bohr/e
siesta: 7 -117979.0429 -117979.0494 -117979.1261 0.0221 -4.9587
Dipole moment in unit cell = 0.0000 0.0000 -6.6168 D
Electric field for dipole correction = 0.000000 0.000000 0.001829 Ry/Bohr/e
siesta: 8 -117979.0413 -117979.0452 -117979.1216 0.0169 -4.9763
Dipole moment in unit cell = 0.0000 0.0000 -6.6331 D
Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e
siesta: 9 -117979.0404 -117979.0431 -117979.1205 0.0162 -4.9738
Dipole moment in unit cell = 0.0000 0.0000 -6.6398 D
Electric field for dipole correction = 0.000000 0.000000 0.001835 Ry/Bohr/e
siesta: 10 -117979.0383 -117979.0333 -117979.1113 0.0179 -4.9721
Dipole moment in unit cell = 0.0000 0.0000 -6.6251 D
Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e
siesta: 11 -117979.0381 -117979.0330 -117979.1130 0.0177 -4.9683
Dipole moment in unit cell = 0.0000 0.0000 -6.6852 D
Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e
siesta: 12 -117979.0384 -117979.0240 -117979.1044 0.0094 -4.9454
Dipole moment in unit cell = 0.0000 0.0000 -6.7142 D
Electric field for dipole correction = 0.000000 0.000000 0.001856 Ry/Bohr/e
siesta: 13 -117979.0381 -117979.0189 -117979.0984 0.0085 -4.9567
Dipole moment in unit cell = 0.0000 0.0000 -6.6700 D
Electric field for dipole correction = 0.000000 0.000000 0.001844 Ry/Bohr/e
siesta: 14 -117979.0387 -117979.0188 -117979.0984 0.0044 -4.9576
Dipole moment in unit cell = 0.0000 0.0000 -6.6408 D
Electric field for dipole correction = 0.000000 0.000000 0.001836 Ry/Bohr/e
siesta: 15 -117979.0389 -117979.0199 -117979.0988 0.0026 -4.9599
Dipole moment in unit cell = 0.0000 0.0000 -6.6373 D
Electric field for dipole correction = 0.000000 0.000000 0.001835 Ry/Bohr/e
siesta: 16 -117979.0392 -117979.0207 -117979.0995 0.0014 -4.9593
Dipole moment in unit cell = 0.0000 0.0000 -6.6250 D
Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e
siesta: 17 -117979.0391 -117979.0221 -117979.1006 0.0025 -4.9606
Dipole moment in unit cell = 0.0000 0.0000 -6.6226 D
Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e
siesta: 18 -117979.0391 -117979.0230 -117979.1015 0.0011 -4.9610
Dipole moment in unit cell = 0.0000 0.0000 -6.6202 D
Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e
siesta: 19 -117979.0391 -117979.0249 -117979.1034 0.0008 -4.9605
Dipole moment in unit cell = 0.0000 0.0000 -6.6196 D
Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e
siesta: 20 -117979.0391 -117979.0257 -117979.1042 0.0008 -4.9613
Dipole moment in unit cell = 0.0000 0.0000 -6.6203 D
Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e
siesta: 21 -117979.0391 -117979.0264 -117979.1049 0.0008 -4.9613
Dipole moment in unit cell = 0.0000 0.0000 -6.6217 D
Electric field for dipole correction = 0.000000 0.000000 0.001830 Ry/Bohr/e
siesta: 22 -117979.0391 -117979.0268 -117979.1053 0.0007 -4.9610
Dipole moment in unit cell = 0.0000 0.0000 -6.6243 D
Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e
siesta: 23 -117979.0390 -117979.0276 -117979.1061 0.0006 -4.9607
Dipole moment in unit cell = 0.0000 0.0000 -6.6261 D
Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e
siesta: 24 -117979.0389 -117979.0296 -117979.1082 0.0006 -4.9605
Dipole moment in unit cell = 0.0000 0.0000 -6.6282 D
Electric field for dipole correction = 0.000000 0.000000 0.001832 Ry/Bohr/e
siesta: 25 -117979.0389 -117979.0307 -117979.1092 0.0004 -4.9604
Dipole moment in unit cell = 0.0000 0.0000 -6.6256 D
Electric field for dipole correction = 0.000000 0.000000 0.001831 Ry/Bohr/e
siesta: E_KS(eV) = -117979.0328
siesta: Atomic forces (eV/Ang):
1 -1.370751 0.696384 0.257446
2 0.044747 -0.343628 -0.468246
3 0.529951 -0.355396 0.012484
4 -0.526055 0.321435 -0.552728
5 -0.569517 -0.317232 0.014159
6 0.485017 0.340917 -0.556252
7 -0.025707 0.921107 0.065407
8 0.011341 -0.099708 -0.142442
9 1.129320 0.542357 0.183483
10 -0.026736 -0.322826 -0.482653
11 0.011146 0.549888 -0.213413
12 -0.031624 -4.104080 1.677688
13 0.176548 -0.110204 0.148432
14 -0.529177 -0.194406 0.784776
15 -0.136123 -0.097816 0.059509
16 0.509405 -0.184395 0.785917
17 0.038342 -0.703629 0.102446
18 -0.015020 3.076064 -0.085493
19 -0.071876 -0.080234 0.463160
20 0.267618 -0.209840 -0.803686
21 0.066035 -0.120634 0.479414
22 -0.216691 -0.234959 -0.797275
23 0.057104 -0.105895 0.274557
24 0.054214 -0.077593 0.817808
25 -0.117234 0.003034 -0.054312
26 -0.007828 -0.035332 -0.130022
27 0.143616 0.022299 -0.085123
28 0.029736 -0.022542 -0.146492
29 -0.038426 0.188502 0.226502
30 -0.005225 -0.172837 -0.101473
31 0.006195 0.060938 -0.099616
32 -0.428643 0.096409 1.453200
33 -0.049437 0.074892 -0.147046
34 0.380216 0.103948 1.482167
35 0.042373 0.129324 -0.156297
36 0.050440 -0.013714 -0.071128
37 -0.000470 0.178793 0.350693
38 0.010672 0.082363 0.111143
39 -0.056056 0.058644 1.067446
40 -0.207982 0.169794 0.304030
41 0.086824 0.070329 0.904291
42 0.181117 0.187544 0.254785
43 0.037557 0.008511 0.286374
44 0.106870 0.006296 0.531855
45 0.004148 -0.147721 0.303541
46 0.004949 0.097726 0.857737
47 -0.034756 -0.019619 0.385272
48 -0.132469 -0.019161 0.708655
49 0.006433 -0.041648 0.358577
50 0.002532 -0.046445 0.133244
51 0.050826 -0.056754 -0.883928
52 0.073691 -0.067634 0.186789
53 -0.055641 -0.063102 -0.796633
54 -0.075633 -0.075039 0.197143
55 -0.024650 0.100427 0.258634
56 0.042415 0.033672 -0.318131
57 0.023956 0.098622 0.191787
58 -0.040165 0.025240 -0.482383
59 -0.006290 0.120551 0.143076
60 -0.004087 0.095993 -0.857077
61 -0.016178 -0.033580 0.028245
62 -0.020048 -0.030370 -0.091909
63 0.040691 -0.024898 -0.001387
64 0.063608 0.038728 -0.043202
65 -0.015900 -0.026865 -0.000803
66 -0.036532 0.041564 -0.043035
67 0.009055 -0.092202 -0.303040
68 0.004605 0.088516 -0.254594
69 -0.093190 -0.076249 -0.219079
70 -0.032972 0.058594 -0.133860
71 0.087289 -0.071829 -0.214793
72 0.031337 0.054224 -0.132730
73 0.002625 0.012241 -0.009020
74 0.001292 0.001527 0.010730
75 -0.004289 0.010612 0.008136
76 -0.006288 -0.001372 0.048011
77 0.006119 0.009754 0.006025
78 0.009905 -0.003761 0.044172
79 -0.001341 0.014811 0.068767
80 -0.000905 -0.015192 0.040627
81 0.011513 0.013045 0.047513
82 0.008845 -0.010448 0.034583
83 -0.007452 0.012977 0.050047
84 -0.006397 -0.011288 0.037640
85 -0.005111 0.027668 0.068884
86 -0.009887 0.048206 0.060153
87 -0.001164 0.029335 0.068990
88 -0.001907 0.050971 0.053972
89 0.004141 0.026654 0.077233
90 0.008822 0.048042 0.069120
91 -0.005764 -0.022742 -0.134139
92 -0.003344 -0.019281 -0.125423
93 -0.000621 -0.016651 -0.125057
94 -0.000309 -0.017721 -0.118922
95 0.005455 -0.024093 -0.140251
96 0.003110 -0.014045 -0.121115
97 0.000014 0.025662 0.166067
98 0.000638 0.017606 0.169659
99 0.001276 0.025419 0.163846
100 0.002631 0.018729 0.166919
101 -0.000739 0.024110 0.163104
102 -0.001628 0.018008 0.166653
103 0.002348 -0.018464 0.024420
104 0.002422 -0.020279 0.020383
105 -0.002813 -0.017281 0.026037
106 -0.001932 -0.019027 0.019111
107 0.000841 -0.016037 0.027786
108 0.000749 -0.018241 0.023244
109 0.001287 -0.170853 -0.171898
110 0.001629 -0.166112 -0.175713
111 -0.001145 -0.169751 -0.172338
112 -0.001363 -0.165353 -0.175628
113 -0.001225 -0.169150 -0.172188
114 -0.001194 -0.167157 -0.173819
115 -0.001956 0.066326 -0.205642
116 -0.002037 0.072153 -0.204215
117 0.000946 0.065949 -0.204177
118 -0.000050 0.070265 -0.204826
119 0.000715 0.063797 -0.207605
120 0.000214 0.072183 -0.204595
121 -0.000532 0.067755 -0.341401
122 -0.000634 0.065365 -0.338614
123 0.000082 0.068525 -0.336257
124 0.000326 0.066404 -0.335508
125 0.000341 0.067199 -0.349254
126 0.000486 0.064037 -0.349888
127 -0.000064 -0.029893 -0.205222
128 -0.000058 -0.030538 -0.207593
129 0.000042 -0.030809 -0.210185
130 -0.000032 -0.031030 -0.209764
131 0.000036 -0.028748 -0.196914
132 0.000019 -0.028905 -0.195985
133 0.259071 -0.052987 -3.046985
----------------------------------------
Tot 0.148606 -0.318259 -0.456719
----------------------------------------
Max 4.104080
Res 0.407770 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.104080 constrained
Stress-tensor-Voigt (kbar): -16.75 -17.00 -10.41 -0.02 0.34 -0.05
(Free)E + p*V (eV/cell) -117930.4059
Target enthalpy (eV/cell) -117979.1113
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 6.682 1.827 -0.014 1.716 1.664 1.707 -0.084 -0.075 -0.085
0.006 0.004 0.004 0.006 0.007
2 6.703 1.855 -0.023 1.652 1.865 1.605 -0.074 -0.132 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.734 1.850 -0.026 1.633 1.894 1.642 -0.072 -0.136 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.724 1.871 -0.031 1.631 1.849 1.654 -0.077 -0.131 -0.071
0.006 0.007 0.005 0.006 0.005
5 6.734 1.851 -0.026 1.632 1.894 1.641 -0.072 -0.136 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.725 1.870 -0.031 1.630 1.850 1.655 -0.077 -0.131 -0.071
0.006 0.006 0.005 0.006 0.005
7 6.747 1.844 -0.026 1.633 1.922 1.640 -0.080 -0.140 -0.071
0.007 0.005 0.003 0.006 0.005
8 6.727 1.852 -0.026 1.637 1.879 1.637 -0.075 -0.133 -0.074
0.006 0.006 0.004 0.006 0.007
9 6.692 1.825 -0.014 1.721 1.663 1.720 -0.086 -0.075 -0.089
0.007 0.004 0.004 0.006 0.007
10 6.702 1.856 -0.023 1.652 1.864 1.604 -0.074 -0.132 -0.072
0.006 0.006 0.004 0.006 0.006
11 6.732 1.856 -0.028 1.652 1.884 1.624 -0.073 -0.134 -0.076
0.006 0.006 0.004 0.006 0.006
12 6.725 1.823 -0.020 1.678 1.694 1.777 -0.077 -0.081 -0.099
0.009 0.007 0.004 0.004 0.006
25 6.786 1.859 -0.039 1.759 1.731 1.745 -0.101 -0.102 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.806 1.859 -0.043 1.761 1.755 1.751 -0.103 -0.108 -0.102
0.006 0.008 0.006 0.008 0.007
27 6.784 1.859 -0.039 1.758 1.730 1.744 -0.101 -0.102 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.805 1.859 -0.042 1.761 1.754 1.751 -0.103 -0.108 -0.102
0.006 0.008 0.006 0.008 0.006
29 6.804 1.858 -0.042 1.777 1.721 1.763 -0.105 -0.100 -0.102
0.007 0.008 0.006 0.007 0.006
30 6.797 1.858 -0.040 1.758 1.739 1.756 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.805 1.860 -0.042 1.756 1.754 1.754 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.006
32 6.804 1.860 -0.042 1.761 1.739 1.761 -0.102 -0.105 -0.101
0.007 0.007 0.005 0.007 0.007
33 6.804 1.860 -0.042 1.756 1.752 1.755 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.006
34 6.803 1.860 -0.042 1.761 1.737 1.761 -0.102 -0.105 -0.101
0.007 0.007 0.005 0.007 0.007
35 6.803 1.860 -0.042 1.755 1.750 1.757 -0.101 -0.108 -0.101
0.007 0.008 0.005 0.008 0.006
36 6.803 1.859 -0.042 1.748 1.756 1.757 -0.102 -0.108 -0.100
0.006 0.008 0.006 0.007 0.006
49 6.820 1.854 -0.042 1.765 1.757 1.764 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.105
0.007 0.008 0.006 0.008 0.006
51 6.845 1.855 -0.046 1.782 1.762 1.777 -0.110 -0.102 -0.110
0.007 0.009 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.770 1.756 1.765 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.843 1.855 -0.045 1.781 1.762 1.776 -0.110 -0.102 -0.110
0.007 0.009 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 6.823 1.856 -0.043 1.764 1.759 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.771 1.768 1.771 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.823 1.856 -0.043 1.764 1.758 1.768 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.837 1.856 -0.045 1.772 1.766 1.773 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.766 1.762 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.846 1.856 -0.046 1.776 1.767 1.781 -0.110 -0.106 -0.110
0.007 0.009 0.006 0.009 0.007
73 6.831 1.855 -0.043 1.772 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 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 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
77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.041 1.766 1.747 1.770 -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 -0.105 -0.102 -0.106
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 -0.106
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
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 -0.114
0.007 0.007 0.007 0.009 0.007
103 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
104 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
105 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
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 1.730 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 11.163 0.364 0.224 1.968 1.979 1.970 1.980 1.958 0.009
0.008 0.010 0.007 0.008 0.231 0.235 0.213
14 11.166 0.341 0.244 1.956 1.972 1.965 1.972 1.958 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.238
15 11.163 0.365 0.224 1.968 1.979 1.970 1.980 1.957 0.009
0.008 0.010 0.007 0.008 0.231 0.235 0.212
16 11.167 0.341 0.244 1.956 1.972 1.965 1.972 1.959 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.238
17 11.193 0.373 0.248 1.979 1.973 1.969 1.981 1.968 0.007
0.008 0.008 0.006 0.005 0.229 0.232 0.205
18 11.140 0.323 0.244 1.956 1.975 1.966 1.977 1.962 0.009
0.008 0.010 0.008 0.009 0.215 0.235 0.243
19 11.149 0.333 0.242 1.951 1.973 1.962 1.973 1.961 0.010
0.009 0.011 0.009 0.011 0.237 0.234 0.231
20 11.204 0.356 0.265 1.973 1.977 1.971 1.972 1.976 0.005
0.007 0.009 0.007 0.006 0.216 0.234 0.230
21 11.148 0.332 0.243 1.951 1.973 1.962 1.973 1.962 0.010
0.009 0.011 0.009 0.011 0.237 0.235 0.231
22 11.204 0.356 0.266 1.973 1.977 1.970 1.972 1.976 0.005
0.007 0.009 0.007 0.006 0.214 0.234 0.230
23 11.121 0.307 0.253 1.952 1.973 1.959 1.973 1.955 0.011
0.010 0.011 0.010 0.011 0.232 0.234 0.231
24 11.189 0.367 0.228 1.970 1.975 1.970 1.976 1.955 0.009
0.008 0.010 0.008 0.009 0.233 0.234 0.238
37 11.195 0.384 0.212 1.976 1.979 1.974 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.235
38 11.177 0.350 0.229 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 11.170 0.322 0.246 1.977 1.979 1.970 1.978 1.974 0.005
0.005 0.006 0.005 0.005 0.233 0.231 0.234
40 11.185 0.361 0.224 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
41 11.169 0.321 0.246 1.977 1.979 1.970 1.978 1.973 0.005
0.005 0.006 0.005 0.006 0.233 0.230 0.234
42 11.184 0.360 0.225 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
43 11.188 0.367 0.221 1.975 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.236
44 11.168 0.319 0.248 1.974 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.235
45 11.179 0.351 0.229 1.975 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.229 0.225 0.236
46 11.167 0.317 0.248 1.975 1.978 1.970 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.234
47 11.189 0.368 0.220 1.975 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 11.167 0.317 0.249 1.974 1.978 1.971 1.978 1.974 0.006
0.005 0.006 0.005 0.006 0.233 0.229 0.235
61 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.170 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
63 11.166 0.323 0.241 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.156 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.229 0.226 0.231
65 11.167 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.156 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
67 11.171 0.332 0.237 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.228
68 11.177 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 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 0.231 0.229
70 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.174 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
72 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
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 0.233 0.232
90 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 0.231
91 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 0.227 0.229 0.228
92 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
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 1.978 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 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
109 11.172 0.403 0.196 1.975 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 0.196 1.975 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 0.196 1.975 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 1.981 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 1.981 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 1.981 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 1.981 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 2.184 0.803 0.019 0.233 0.223 0.233 0.091 0.053 0.097
0.100 0.067 0.077 0.079 0.110
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0352
* Maximum dynamic memory allocated = 294 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
0.46531622 0.44209339 0.38698540 1 1 O
0.48318193 0.92055500 0.37695867 1 2 O
0.98380145 0.17518737 0.37564043 1 3 O
0.98797750 0.66954039 0.37984712 1 4 O
0.65180929 0.17499690 0.37576726 1 5 O
0.64767937 0.66958537 0.37979896 1 6 O
0.81796505 0.41715734 0.37527178 1 7 O
0.81772681 0.92527116 0.37490381 1 8 O
0.17072320 0.44279057 0.38732132 1 9 O
0.15217889 0.92044413 0.37708886 1 10 O
0.31762969 0.16779235 0.37662401 1 11 O
0.31769171 0.66916648 0.38057718 1 12 O
0.64621786 0.34071318 0.36800392 2 13 Zn
0.65386058 0.83741888 0.36499861 2 14 Zn
0.98982160 0.34099427 0.36821263 2 15 Zn
0.98176535 0.83737982 0.36502050 2 16 Zn
0.31773045 0.33255234 0.36471459 2 17 Zn
0.31777416 0.82636192 0.36792249 2 18 Zn
0.48577143 0.08677927 0.36460100 2 19 Zn
0.49521663 0.59952620 0.36152912 2 20 Zn
0.14970570 0.08675591 0.36461679 2 21 Zn
0.13984779 0.60008022 0.36135299 2 22 Zn
0.81750182 0.09177792 0.36466223 2 23 Zn
0.81740250 0.58943777 0.36540944 2 24 Zn
0.64697049 0.33207839 0.32442860 1 25 O
0.65019407 0.82823244 0.32261002 1 26 O
0.98847322 0.33219461 0.32455511 1 27 O
0.98511698 0.82808520 0.32264811 1 28 O
0.31777595 0.33098739 0.32306916 1 29 O
0.31771472 0.82646563 0.32476374 1 30 O
0.48400695 0.08011541 0.32185039 1 31 O
0.48670750 0.58006205 0.31780168 1 32 O
0.15174146 0.07992151 0.32195982 1 33 O
0.14898987 0.57995356 0.31770847 1 34 O
0.81738024 0.08105613 0.32194527 1 35 O
0.81737814 0.58098050 0.32257354 1 36 O
0.81778102 0.41081689 0.30970215 2 37 Zn
0.81768371 0.91251339 0.30933597 2 38 Zn
0.15056489 0.40941172 0.30685555 2 39 Zn
0.15373964 0.91129001 0.30924741 2 40 Zn
0.48464926 0.40954022 0.30701969 2 41 Zn
0.48179814 0.91128451 0.30931566 2 42 Zn
0.65052038 0.16442535 0.30814191 2 43 Zn
0.65560747 0.66385201 0.30676086 2 44 Zn
0.31768484 0.16308355 0.30768687 2 45 Zn
0.31781471 0.66826037 0.30578917 2 46 Zn
0.98486966 0.16470188 0.30822883 2 47 Zn
0.97961942 0.66383982 0.30666109 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
0.31603860 0.50959542 0.40036628 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 18
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -9.4881 D
Electric field for dipole correction = 0.000000 0.000000 0.002623 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.5950 -117978.7426 -117978.8211 0.2923 -5.0136
Dipole moment in unit cell = 0.0000 0.0000 9.9867 D
Electric field for dipole correction = 0.000000 0.000000 -0.002760 Ry/Bohr/e
siesta: 2 -118009.6197 -117976.4365 -117976.5069 1.0854 -3.0929
Dipole moment in unit cell = 0.0000 0.0000 -8.1537 D
Electric field for dipole correction = 0.000000 0.000000 0.002254 Ry/Bohr/e
siesta: 3 -117979.3853 -117978.7942 -117978.8814 0.2501 -5.1137
Dipole moment in unit cell = 0.0000 0.0000 -7.9481 D
Electric field for dipole correction = 0.000000 0.000000 0.002197 Ry/Bohr/e
siesta: 4 -117979.3753 -117978.8017 -117978.8852 0.2416 -5.1226
Dipole moment in unit cell = 0.0000 0.0000 -7.8568 D
Electric field for dipole correction = 0.000000 0.000000 0.002172 Ry/Bohr/e
siesta: 5 -117979.3443 -117978.8115 -117978.8948 0.2327 -5.1251
Dipole moment in unit cell = 0.0000 0.0000 -7.6385 D
Electric field for dipole correction = 0.000000 0.000000 0.002111 Ry/Bohr/e
siesta: 6 -117979.2960 -117978.8343 -117978.9167 0.2098 -5.1189
Dipole moment in unit cell = 0.0000 0.0000 -7.5087 D
Electric field for dipole correction = 0.000000 0.000000 0.002075 Ry/Bohr/e
siesta: 7 -117979.2549 -117978.8606 -117978.9423 0.1812 -5.0898
Dipole moment in unit cell = 0.0000 0.0000 -7.2987 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 8 -117979.2389 -117978.8859 -117978.9674 0.1497 -5.0615
Dipole moment in unit cell = 0.0000 0.0000 -7.1544 D
Electric field for dipole correction = 0.000000 0.000000 0.001978 Ry/Bohr/e
siesta: 9 -117979.2156 -117978.9455 -117979.0271 0.0665 -4.9501
Dipole moment in unit cell = 0.0000 0.0000 -7.0229 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 10 -117979.2147 -117978.9635 -117979.0464 0.0425 -4.9409
Dipole moment in unit cell = 0.0000 0.0000 -6.9647 D
Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e
siesta: 11 -117979.2183 -117978.9860 -117979.0672 0.0380 -4.9369
Dipole moment in unit cell = 0.0000 0.0000 -6.8971 D
Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e
siesta: 12 -117979.2181 -117978.9878 -117979.0657 0.0282 -4.9421
Dipole moment in unit cell = 0.0000 0.0000 -6.7976 D
Electric field for dipole correction = 0.000000 0.000000 0.001879 Ry/Bohr/e
siesta: 13 -117979.2163 -117979.0203 -117979.0985 0.0383 -4.9716
Dipole moment in unit cell = 0.0000 0.0000 -6.7848 D
Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e
siesta: 14 -117979.2187 -117979.0335 -117979.1107 0.0454 -4.9695
Dipole moment in unit cell = 0.0000 0.0000 -6.7778 D
Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e
siesta: 15 -117979.2115 -117979.0937 -117979.1703 0.0160 -5.0091
Dipole moment in unit cell = 0.0000 0.0000 -6.6971 D
Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e
siesta: 16 -117979.2127 -117979.1245 -117979.2024 0.0153 -5.0184
Dipole moment in unit cell = 0.0000 0.0000 -6.8240 D
Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e
siesta: 17 -117979.2081 -117979.1383 -117979.2171 0.0128 -5.0082
Dipole moment in unit cell = 0.0000 0.0000 -6.9253 D
Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 18 -117979.2051 -117979.1631 -117979.2425 0.0096 -5.0049
Dipole moment in unit cell = 0.0000 0.0000 -6.9566 D
Electric field for dipole correction = 0.000000 0.000000 0.001923 Ry/Bohr/e
siesta: 19 -117979.2047 -117979.1662 -117979.2469 0.0085 -5.0035
Dipole moment in unit cell = 0.0000 0.0000 -6.9825 D
Electric field for dipole correction = 0.000000 0.000000 0.001930 Ry/Bohr/e
siesta: 20 -117979.2046 -117979.1697 -117979.2503 0.0071 -4.9999
Dipole moment in unit cell = 0.0000 0.0000 -7.0048 D
Electric field for dipole correction = 0.000000 0.000000 0.001936 Ry/Bohr/e
siesta: 21 -117979.2047 -117979.1723 -117979.2526 0.0084 -4.9991
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: 22 -117979.2046 -117979.1793 -117979.2592 0.0062 -4.9973
Dipole moment in unit cell = 0.0000 0.0000 -7.0225 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 23 -117979.2049 -117979.1815 -117979.2612 0.0052 -4.9951
Dipole moment in unit cell = 0.0000 0.0000 -7.0144 D
Electric field for dipole correction = 0.000000 0.000000 0.001939 Ry/Bohr/e
siesta: 24 -117979.2048 -117979.1834 -117979.2628 0.0051 -4.9963
Dipole moment in unit cell = 0.0000 0.0000 -6.9926 D
Electric field for dipole correction = 0.000000 0.000000 0.001933 Ry/Bohr/e
siesta: 25 -117979.2049 -117979.1860 -117979.2655 0.0046 -4.9968
Dipole moment in unit cell = 0.0000 0.0000 -6.9922 D
Electric field for dipole correction = 0.000000 0.000000 0.001933 Ry/Bohr/e
siesta: 26 -117979.2047 -117979.1917 -117979.2713 0.0030 -4.9988
Dipole moment in unit cell = 0.0000 0.0000 -6.9746 D
Electric field for dipole correction = 0.000000 0.000000 0.001928 Ry/Bohr/e
siesta: 27 -117979.2049 -117979.1980 -117979.2777 0.0019 -5.0004
Dipole moment in unit cell = 0.0000 0.0000 -6.9643 D
Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e
siesta: 28 -117979.2050 -117979.1991 -117979.2789 0.0015 -5.0008
Dipole moment in unit cell = 0.0000 0.0000 -6.9632 D
Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e
siesta: 29 -117979.2051 -117979.1991 -117979.2789 0.0014 -5.0008
Dipole moment in unit cell = 0.0000 0.0000 -6.9667 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: 30 -117979.2050 -117979.2002 -117979.2799 0.0010 -5.0006
Dipole moment in unit cell = 0.0000 0.0000 -6.9665 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: 31 -117979.2049 -117979.2005 -117979.2804 0.0010 -5.0005
Dipole moment in unit cell = 0.0000 0.0000 -6.9677 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: 32 -117979.2049 -117979.2029 -117979.2828 0.0007 -4.9998
Dipole moment in unit cell = 0.0000 0.0000 -6.9688 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: 33 -117979.2049 -117979.2034 -117979.2832 0.0008 -4.9997
Dipole moment in unit cell = 0.0000 0.0000 -6.9701 D
Electric field for dipole correction = 0.000000 0.000000 0.001927 Ry/Bohr/e
siesta: 34 -117979.2049 -117979.2041 -117979.2838 0.0006 -4.9999
Dipole moment in unit cell = 0.0000 0.0000 -6.9679 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: 35 -117979.2049 -117979.2046 -117979.2844 0.0004 -5.0001
Dipole moment in unit cell = 0.0000 0.0000 -6.9678 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: E_KS(eV) = -117979.2047
siesta: Atomic forces (eV/Ang):
1 -0.232503 -0.193286 -0.451103
2 0.142109 -0.267100 -0.511614
3 0.536261 -0.400779 0.000113
4 -0.625427 0.346514 -0.618961
5 -0.577010 -0.364639 -0.012856
6 0.588425 0.368784 -0.614653
7 -0.028391 0.997182 0.117297
8 0.010971 -0.136583 -0.174362
9 -0.410445 -0.524619 -0.689337
10 -0.123216 -0.245942 -0.513222
11 0.011649 0.522132 -0.269640
12 -0.029399 -3.880038 1.231998
13 0.171413 -0.101993 -0.068028
14 -0.516062 -0.177601 0.854515
15 -0.127906 -0.081757 -0.110756
16 0.503000 -0.168009 0.853384
17 0.036491 -0.972755 0.017014
18 -0.016261 2.719586 -0.131410
19 -0.094010 -0.081472 0.565180
20 0.108080 -0.227944 -0.681667
21 0.086746 -0.118618 0.584776
22 -0.056924 -0.193541 -0.664662
23 0.047393 -0.055040 0.339134
24 0.054715 -0.064650 0.824391
25 -0.096184 -0.013086 -0.140284
26 -0.005162 -0.041792 -0.124266
27 0.118206 0.003751 -0.163097
28 0.028796 -0.023393 -0.137561
29 -0.037015 0.196033 0.227077
30 -0.006193 -0.167572 -0.151652
31 0.004653 0.071260 -0.108758
32 -0.458397 0.111614 1.496044
33 -0.051269 0.085698 -0.157862
34 0.409445 0.120498 1.523452
35 0.044439 0.141045 -0.167112
36 0.051434 -0.035263 -0.060791
37 -0.009762 0.185166 0.357405
38 0.009165 0.080829 0.112115
39 -0.056850 0.065084 1.212248
40 -0.210770 0.173279 0.296076
41 0.083924 0.093981 1.060406
42 0.183127 0.187513 0.244500
43 0.038666 0.032961 0.328009
44 0.120174 0.021632 0.547487
45 0.006506 -0.137815 0.307816
46 0.002459 0.121237 0.955329
47 -0.033171 -0.012374 0.421032
48 -0.152518 0.006612 0.732000
49 0.006696 -0.047444 0.427993
50 0.002688 -0.048974 0.163356
51 0.057744 -0.064157 -0.939490
52 0.078383 -0.071849 0.224067
53 -0.062508 -0.070779 -0.850543
54 -0.080519 -0.079183 0.234382
55 -0.027332 0.110084 0.308292
56 0.047341 0.033363 -0.312885
57 0.026804 0.108494 0.241968
58 -0.044583 0.025026 -0.481206
59 -0.006438 0.134382 0.186138
60 -0.004088 0.096044 -0.881061
61 -0.016422 -0.033916 0.031607
62 -0.020429 -0.028868 -0.100155
63 0.046097 -0.028730 -0.000406
64 0.066957 0.049115 -0.041561
65 -0.021106 -0.030734 0.000190
66 -0.039545 0.051844 -0.041337
67 0.009170 -0.101148 -0.324446
68 0.004696 0.095360 -0.264391
69 -0.103604 -0.084964 -0.231933
70 -0.033127 0.061863 -0.135460
71 0.097590 -0.080812 -0.226989
72 0.031399 0.057152 -0.134047
73 0.002695 0.012813 -0.007951
74 0.001353 -0.000132 0.012814
75 -0.005123 0.011664 0.010390
76 -0.007173 -0.003608 0.054250
77 0.006902 0.010796 0.008388
78 0.010727 -0.005973 0.050553
79 -0.001361 0.016528 0.075249
80 -0.000916 -0.016259 0.041284
81 0.012762 0.014896 0.051269
82 0.009338 -0.010998 0.035292
83 -0.008706 0.014848 0.053730
84 -0.006841 -0.011787 0.038285
85 -0.005659 0.026327 0.068211
86 -0.011261 0.050137 0.058916
87 -0.001125 0.027226 0.067093
88 -0.001856 0.053474 0.051672
89 0.004652 0.025317 0.076643
90 0.010143 0.049982 0.067985
91 -0.006751 -0.023087 -0.137433
92 -0.003537 -0.019793 -0.125825
93 -0.000653 -0.016034 -0.126657
94 -0.000349 -0.017867 -0.119163
95 0.006473 -0.024396 -0.143527
96 0.003346 -0.014531 -0.121488
97 -0.000005 0.026233 0.166638
98 0.000635 0.016960 0.170502
99 0.001444 0.025837 0.164034
100 0.002937 0.018200 0.167292
101 -0.000906 0.024529 0.163266
102 -0.001946 0.017470 0.167001
103 0.002352 -0.018600 0.024853
104 0.002432 -0.020306 0.020031
105 -0.003052 -0.017303 0.027036
106 -0.002033 -0.018996 0.018924
107 0.001047 -0.016059 0.028788
108 0.000856 -0.018190 0.023059
109 0.001464 -0.171105 -0.171793
110 0.001840 -0.165668 -0.176037
111 -0.001305 -0.169994 -0.172243
112 -0.001567 -0.164901 -0.175957
113 -0.001232 -0.169423 -0.172001
114 -0.001202 -0.166895 -0.173837
115 -0.002180 0.065880 -0.205716
116 -0.002150 0.072475 -0.203989
117 0.001159 0.065505 -0.204234
118 0.000048 0.070586 -0.204596
119 0.000728 0.063359 -0.207890
120 0.000221 0.072608 -0.204489
121 -0.000587 0.067893 -0.341698
122 -0.000699 0.065132 -0.338872
123 0.000078 0.068605 -0.336601
124 0.000321 0.066202 -0.335806
125 0.000400 0.067338 -0.349503
126 0.000559 0.063824 -0.350164
127 -0.000067 -0.029811 -0.205023
128 -0.000074 -0.030491 -0.207388
129 0.000042 -0.030745 -0.209995
130 -0.000032 -0.030990 -0.209561
131 0.000038 -0.028667 -0.196716
132 0.000035 -0.028856 -0.195778
133 0.628109 1.892016 -1.490073
----------------------------------------
Tot 0.094052 -0.300905 -0.521327
----------------------------------------
Max 3.880038
Res 0.381399 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.880038 constrained
Stress-tensor-Voigt (kbar): -17.35 -16.83 -10.02 -0.09 -0.07 -0.10
(Free)E + p*V (eV/cell) -117930.5271
Target enthalpy (eV/cell) -117979.2845
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 6.721 1.820 -0.015 1.735 1.676 1.740 -0.089 -0.077 -0.098
0.007 0.004 0.004 0.007 0.007
2 6.698 1.856 -0.023 1.657 1.857 1.601 -0.074 -0.131 -0.072
0.006 0.006 0.004 0.006 0.006
3 6.733 1.850 -0.026 1.632 1.888 1.645 -0.072 -0.135 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.718 1.874 -0.031 1.629 1.836 1.655 -0.076 -0.128 -0.071
0.006 0.007 0.006 0.007 0.005
5 6.733 1.851 -0.026 1.632 1.889 1.645 -0.072 -0.135 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.718 1.873 -0.031 1.629 1.837 1.655 -0.076 -0.128 -0.070
0.006 0.007 0.005 0.007 0.005
7 6.747 1.843 -0.026 1.634 1.922 1.638 -0.081 -0.140 -0.071
0.007 0.005 0.003 0.006 0.005
8 6.723 1.852 -0.025 1.639 1.872 1.636 -0.074 -0.132 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.738 1.820 -0.017 1.740 1.676 1.760 -0.090 -0.077 -0.104
0.007 0.004 0.004 0.007 0.007
10 6.696 1.857 -0.023 1.657 1.855 1.600 -0.074 -0.130 -0.072
0.006 0.006 0.004 0.006 0.006
11 6.732 1.857 -0.028 1.650 1.884 1.625 -0.071 -0.134 -0.077
0.006 0.006 0.004 0.006 0.006
12 6.726 1.820 -0.019 1.666 1.716 1.772 -0.074 -0.086 -0.099
0.008 0.007 0.004 0.004 0.006
25 6.781 1.859 -0.038 1.758 1.726 1.743 -0.101 -0.101 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.804 1.859 -0.042 1.762 1.752 1.751 -0.103 -0.107 -0.101
0.006 0.008 0.006 0.008 0.006
27 6.780 1.859 -0.038 1.757 1.725 1.743 -0.100 -0.101 -0.096
0.006 0.007 0.006 0.007 0.006
28 6.803 1.859 -0.042 1.762 1.751 1.751 -0.103 -0.107 -0.101
0.006 0.008 0.006 0.008 0.006
29 6.800 1.858 -0.042 1.780 1.713 1.764 -0.105 -0.098 -0.102
0.006 0.007 0.006 0.007 0.006
30 6.793 1.858 -0.040 1.757 1.736 1.753 -0.100 -0.104 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.804 1.860 -0.042 1.756 1.753 1.754 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.006
32 6.801 1.860 -0.042 1.760 1.735 1.760 -0.101 -0.105 -0.101
0.007 0.007 0.005 0.007 0.007
33 6.804 1.860 -0.042 1.756 1.751 1.755 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.006
34 6.800 1.860 -0.042 1.761 1.733 1.761 -0.101 -0.104 -0.101
0.007 0.007 0.005 0.007 0.007
35 6.802 1.860 -0.042 1.755 1.747 1.758 -0.101 -0.108 -0.101
0.007 0.008 0.005 0.008 0.006
36 6.801 1.859 -0.042 1.748 1.754 1.757 -0.101 -0.107 -0.100
0.006 0.008 0.006 0.007 0.006
49 6.819 1.854 -0.042 1.765 1.757 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.846 1.855 -0.046 1.783 1.761 1.778 -0.111 -0.101 -0.110
0.007 0.009 0.006 0.009 0.007
52 6.822 1.854 -0.042 1.770 1.755 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.844 1.855 -0.046 1.782 1.762 1.776 -0.110 -0.102 -0.110
0.007 0.009 0.006 0.008 0.007
54 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
55 6.822 1.856 -0.043 1.763 1.759 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.771 1.768 1.771 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.822 1.856 -0.043 1.764 1.757 1.768 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.838 1.856 -0.045 1.772 1.766 1.773 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.765 1.761 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.847 1.856 -0.046 1.776 1.767 1.782 -0.110 -0.105 -0.110
0.007 0.009 0.006 0.009 0.007
73 6.831 1.855 -0.043 1.772 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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 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
76 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
77 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
78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.747 1.770 -0.105 -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 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
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 6.856 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
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 -0.114
0.007 0.007 0.007 0.009 0.007
103 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
104 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
105 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
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 1.730 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 11.165 0.369 0.222 1.970 1.979 1.970 1.980 1.958 0.009
0.008 0.009 0.007 0.008 0.230 0.234 0.211
14 11.172 0.347 0.242 1.956 1.972 1.965 1.972 1.960 0.010
0.009 0.011 0.009 0.010 0.236 0.235 0.238
15 11.165 0.369 0.222 1.970 1.980 1.970 1.981 1.958 0.009
0.008 0.009 0.007 0.008 0.230 0.234 0.211
16 11.172 0.347 0.242 1.956 1.972 1.965 1.972 1.960 0.010
0.009 0.011 0.009 0.010 0.236 0.235 0.238
17 11.190 0.369 0.256 1.980 1.973 1.969 1.982 1.967 0.007
0.009 0.008 0.006 0.005 0.226 0.232 0.201
18 11.143 0.325 0.242 1.954 1.976 1.967 1.977 1.965 0.009
0.008 0.010 0.008 0.009 0.216 0.234 0.242
19 11.152 0.338 0.240 1.952 1.973 1.963 1.973 1.963 0.010
0.009 0.011 0.009 0.010 0.237 0.234 0.231
20 11.208 0.364 0.262 1.973 1.977 1.972 1.972 1.977 0.005
0.007 0.009 0.007 0.005 0.211 0.234 0.233
21 11.151 0.337 0.240 1.951 1.973 1.962 1.973 1.964 0.010
0.009 0.011 0.009 0.010 0.237 0.234 0.231
22 11.208 0.365 0.263 1.973 1.977 1.971 1.972 1.977 0.005
0.007 0.009 0.008 0.005 0.208 0.234 0.233
23 11.123 0.310 0.251 1.953 1.973 1.958 1.973 1.956 0.011
0.010 0.011 0.009 0.011 0.232 0.233 0.230
24 11.196 0.375 0.225 1.972 1.975 1.971 1.976 1.955 0.008
0.008 0.010 0.008 0.009 0.234 0.233 0.239
37 11.201 0.393 0.207 1.977 1.979 1.975 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.235
38 11.179 0.354 0.226 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 11.172 0.326 0.245 1.977 1.979 1.970 1.978 1.974 0.005
0.005 0.006 0.005 0.005 0.233 0.231 0.234
40 11.189 0.367 0.221 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
41 11.172 0.325 0.244 1.977 1.979 1.970 1.978 1.974 0.005
0.005 0.006 0.005 0.005 0.233 0.230 0.234
42 11.188 0.366 0.222 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
43 11.192 0.373 0.218 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.236
44 11.170 0.321 0.247 1.974 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.236
45 11.182 0.356 0.226 1.975 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.225 0.237
46 11.170 0.322 0.246 1.975 1.978 1.970 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.234
47 11.193 0.374 0.217 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.236
48 11.169 0.319 0.248 1.974 1.978 1.971 1.978 1.974 0.005
0.005 0.006 0.005 0.005 0.233 0.230 0.235
61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.171 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.232 0.232
63 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.155 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
65 11.167 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.155 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
67 11.171 0.332 0.237 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
68 11.178 0.340 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.175 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.229
70 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 0.230 0.229 0.230
71 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 0.231 0.228
72 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 0.230 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
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 0.233 0.232
90 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 0.231
91 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 0.227 0.229 0.228
92 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
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 1.978 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 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
109 11.172 0.403 0.196 1.975 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 0.196 1.975 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 0.196 1.975 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 1.981 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 1.981 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 1.981 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 1.981 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 1.981 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 2.077 0.623 0.028 0.239 0.217 0.221 0.097 0.063 0.096
0.110 0.073 0.079 0.100 0.131
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 299 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (fractional):
0.46618787 0.44116928 0.38648714 1 1 O
0.48336576 0.92064500 0.37681229 1 2 O
0.98373850 0.17504231 0.37553166 1 3 O
0.98774866 0.66965683 0.37963936 1 4 O
0.65186623 0.17485578 0.37565720 1 5 O
0.64789824 0.66969770 0.37959596 1 6 O
0.81795630 0.41722334 0.37516495 1 7 O
0.81772338 0.92513055 0.37481331 1 8 O
0.16987628 0.44187144 0.38681707 1 9 O
0.15199621 0.92053469 0.37694044 1 10 O
0.31763295 0.16769573 0.37649595 1 11 O
0.31769743 0.66974627 0.38038514 1 12 O
0.64627803 0.34062961 0.36784501 2 13 Zn
0.65387221 0.83746691 0.36492774 2 14 Zn
0.98973117 0.34089841 0.36804987 2 15 Zn
0.98174795 0.83742980 0.36494964 2 16 Zn
0.31771983 0.33276527 0.36465965 2 17 Zn
0.31777292 0.82652677 0.36775403 2 18 Zn
0.48575547 0.08683315 0.36455317 2 19 Zn
0.49510852 0.59905310 0.36153801 2 20 Zn
0.14972286 0.08681326 0.36456881 2 21 Zn
0.13995736 0.59957819 0.36136818 2 22 Zn
0.81749995 0.09162681 0.36461931 2 23 Zn
0.81740581 0.58937300 0.36532078 2 24 Zn
0.64711848 0.33198181 0.32430843 1 25 O
0.65021165 0.82823782 0.32255709 1 26 O
0.98832234 0.33209894 0.32443330 1 27 O
0.98510113 0.82810430 0.32259614 1 28 O
0.31777786 0.33090833 0.32298103 1 29 O
0.31771360 0.82648749 0.32464475 1 30 O
0.48400913 0.08013732 0.32181009 1 31 O
0.48661849 0.58009916 0.31782646 1 32 O
0.15173683 0.07994634 0.32191880 1 33 O
0.14907877 0.57998974 0.31773438 1 34 O
0.81738200 0.08103239 0.32190583 1 35 O
0.81737833 0.58097146 0.32250572 1 36 O
0.81777619 0.41087135 0.30966249 2 37 Zn
0.81768163 0.91250892 0.30932100 2 38 Zn
0.15060035 0.40951087 0.30689129 2 39 Zn
0.15365493 0.91132822 0.30922671 2 40 Zn
0.48461913 0.40963563 0.30705595 2 41 Zn
0.48188236 0.91132131 0.30929473 2 42 Zn
0.65053739 0.16436304 0.30810982 2 43 Zn
0.65545382 0.66385744 0.30676179 2 44 Zn
0.31768624 0.16309540 0.30767039 2 45 Zn
0.31781441 0.66806215 0.30580352 2 46 Zn
0.98485388 0.16462693 0.30819742 2 47 Zn
0.97978390 0.66384422 0.30666453 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
0.31599779 0.51219268 0.40079372 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 -5.7096 D
Electric field for dipole correction = 0.000000 0.000000 0.001578 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117979.3152 -117979.2862 -117979.3659 0.1086 -4.9790
Dipole moment in unit cell = 0.0000 0.0000 -32.6197 D
Electric field for dipole correction = 0.000000 0.000000 0.009016 Ry/Bohr/e
siesta: 2 -118087.9648 -117975.8698 -117975.9581 2.4183 -2.5375
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: 3 -117979.2738 -117979.2739 -117979.3634 0.1025 -4.9618
Dipole moment in unit cell = 0.0000 0.0000 -6.2107 D
Electric field for dipole correction = 0.000000 0.000000 0.001717 Ry/Bohr/e
siesta: 4 -117979.2579 -117979.2637 -117979.3471 0.0960 -4.9494
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: 5 -117979.2447 -117979.2480 -117979.3288 0.0841 -4.9341
Dipole moment in unit cell = 0.0000 0.0000 -6.5954 D
Electric field for dipole correction = 0.000000 0.000000 0.001823 Ry/Bohr/e
siesta: 6 -117979.2390 -117979.2399 -117979.3197 0.0710 -4.9414
Dipole moment in unit cell = 0.0000 0.0000 -6.6768 D
Electric field for dipole correction = 0.000000 0.000000 0.001845 Ry/Bohr/e
siesta: 7 -117979.2335 -117979.2306 -117979.3094 0.0503 -4.9638
Dipole moment in unit cell = 0.0000 0.0000 -6.7611 D
Electric field for dipole correction = 0.000000 0.000000 0.001869 Ry/Bohr/e
siesta: 8 -117979.2293 -117979.2164 -117979.2939 0.0200 -4.9986
Dipole moment in unit cell = 0.0000 0.0000 -6.8073 D
Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e
siesta: 9 -117979.2272 -117979.2114 -117979.2889 0.0139 -5.0001
Dipole moment in unit cell = 0.0000 0.0000 -6.8342 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 10 -117979.2255 -117979.2081 -117979.2868 0.0118 -4.9987
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: 11 -117979.2247 -117979.2047 -117979.2843 0.0096 -4.9995
Dipole moment in unit cell = 0.0000 0.0000 -6.8861 D
Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e
siesta: 12 -117979.2245 -117979.2020 -117979.2825 0.0104 -4.9890
Dipole moment in unit cell = 0.0000 0.0000 -6.9211 D
Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e
siesta: 13 -117979.2236 -117979.1995 -117979.2796 0.0101 -4.9820
Dipole moment in unit cell = 0.0000 0.0000 -6.8960 D
Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e
siesta: 14 -117979.2243 -117979.2004 -117979.2811 0.0073 -4.9772
Dipole moment in unit cell = 0.0000 0.0000 -6.8887 D
Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e
siesta: 15 -117979.2243 -117979.2008 -117979.2808 0.0050 -4.9778
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: 16 -117979.2252 -117979.2030 -117979.2831 0.0021 -4.9797
Dipole moment in unit cell = 0.0000 0.0000 -6.8436 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 17 -117979.2252 -117979.2035 -117979.2829 0.0014 -4.9809
Dipole moment in unit cell = 0.0000 0.0000 -6.8319 D
Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e
siesta: 18 -117979.2254 -117979.2051 -117979.2845 0.0016 -4.9821
Dipole moment in unit cell = 0.0000 0.0000 -6.8197 D
Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e
siesta: 19 -117979.2254 -117979.2070 -117979.2863 0.0026 -4.9827
Dipole moment in unit cell = 0.0000 0.0000 -6.8151 D
Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e
siesta: 20 -117979.2253 -117979.2090 -117979.2883 0.0011 -4.9841
Dipole moment in unit cell = 0.0000 0.0000 -6.8164 D
Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e
siesta: 21 -117979.2252 -117979.2093 -117979.2888 0.0006 -4.9840
Dipole moment in unit cell = 0.0000 0.0000 -6.8135 D
Electric field for dipole correction = 0.000000 0.000000 0.001883 Ry/Bohr/e
siesta: 22 -117979.2253 -117979.2121 -117979.2916 0.0004 -4.9846
Dipole moment in unit cell = 0.0000 0.0000 -6.8134 D
Electric field for dipole correction = 0.000000 0.000000 0.001883 Ry/Bohr/e
siesta: E_KS(eV) = -117979.2124
siesta: Atomic forces (eV/Ang):
1 -0.713692 0.123593 -0.163400
2 0.113126 -0.292067 -0.503768
3 0.535453 -0.385653 0.010692
4 -0.598055 0.343273 -0.586928
5 -0.575946 -0.347779 0.002032
6 0.560087 0.364611 -0.586795
7 -0.027613 0.976146 0.106968
8 0.011019 -0.126509 -0.167036
9 0.202119 -0.147716 -0.382899
10 -0.095471 -0.270709 -0.508294
11 0.010743 0.532536 -0.255859
12 -0.030256 -3.957398 1.383313
13 0.174023 -0.106769 -0.009820
14 -0.517778 -0.182452 0.844111
15 -0.136970 -0.095925 -0.097261
16 0.503670 -0.170053 0.850823
17 0.037784 -0.896836 0.043713
18 -0.022667 2.840277 -0.114131
19 -0.088141 -0.086691 0.528728
20 0.159830 -0.240880 -0.725888
21 0.078753 -0.122147 0.551509
22 -0.112226 -0.223969 -0.710565
23 0.047806 -0.069960 0.320749
24 0.053246 -0.067405 0.824350
25 -0.104320 -0.006862 -0.116004
26 -0.005065 -0.039950 -0.125948
27 0.126201 0.010174 -0.144955
28 0.029134 -0.023081 -0.140547
29 -0.037428 0.194715 0.230900
30 -0.005834 -0.170361 -0.136967
31 0.005138 0.068194 -0.105423
32 -0.451586 0.106578 1.486935
33 -0.050315 0.082730 -0.154255
34 0.402164 0.115276 1.514751
35 0.043750 0.138020 -0.163002
36 0.051314 -0.028785 -0.065365
37 -0.006097 0.184140 0.351315
38 0.011320 0.080845 0.111467
39 -0.056406 0.068553 1.169273
40 -0.214490 0.174691 0.297339
41 0.084249 0.093665 1.016324
42 0.183932 0.190206 0.245958
43 0.038697 0.026015 0.314897
44 0.119796 0.013780 0.545412
45 0.004478 -0.142497 0.304561
46 -0.000582 0.120885 0.922776
47 -0.033157 -0.019322 0.405838
48 -0.149581 0.001130 0.727455
49 0.006642 -0.045802 0.408615
50 0.002645 -0.048329 0.155161
51 0.055746 -0.061902 -0.922306
52 0.077108 -0.070777 0.213847
53 -0.060547 -0.068432 -0.833850
54 -0.079198 -0.078094 0.224217
55 -0.026522 0.107265 0.294526
56 0.045769 0.033437 -0.313596
57 0.025983 0.105644 0.228040
58 -0.043141 0.025056 -0.480744
59 -0.006386 0.130454 0.174348
60 -0.004077 0.096085 -0.873082
61 -0.016351 -0.033770 0.030024
62 -0.020318 -0.029406 -0.098459
63 0.044571 -0.027609 -0.001301
64 0.066055 0.045993 -0.042833
65 -0.019634 -0.029604 -0.000699
66 -0.038737 0.048756 -0.042635
67 0.009138 -0.098554 -0.318890
68 0.004669 0.093483 -0.262296
69 -0.100656 -0.082425 -0.228866
70 -0.033086 0.060985 -0.135713
71 0.094659 -0.078183 -0.224092
72 0.031388 0.056371 -0.134387
73 0.002695 0.012619 -0.007623
74 0.001349 0.000459 0.012879
75 -0.004892 0.011340 0.010356
76 -0.006952 -0.002871 0.053131
77 0.006673 0.010463 0.008354
78 0.010489 -0.005259 0.049399
79 -0.001367 0.016039 0.074015
80 -0.000910 -0.016006 0.041791
81 0.012432 0.014376 0.050795
82 0.009199 -0.010867 0.035792
83 -0.008324 0.014314 0.053290
84 -0.006721 -0.011691 0.038777
85 -0.005493 0.026779 0.067664
86 -0.010862 0.049547 0.058487
87 -0.001137 0.027905 0.066898
88 -0.001872 0.052722 0.051553
89 0.004495 0.025773 0.076073
90 0.009759 0.049389 0.067527
91 -0.006467 -0.023047 -0.137294
92 -0.003475 -0.019609 -0.126567
93 -0.000647 -0.016279 -0.127003
94 -0.000335 -0.017802 -0.119957
95 0.006175 -0.024373 -0.143394
96 0.003278 -0.014354 -0.122233
97 0.000003 0.026084 0.167113
98 0.000619 0.017181 0.170889
99 0.001407 0.025727 0.164632
100 0.002849 0.018390 0.167841
101 -0.000859 0.024432 0.163870
102 -0.001852 0.017643 0.167529
103 0.002355 -0.018527 0.025324
104 0.002441 -0.020299 0.020719
105 -0.002978 -0.017266 0.027320
106 -0.002020 -0.019017 0.019576
107 0.000987 -0.016032 0.029082
108 0.000822 -0.018221 0.023716
109 0.001410 -0.171025 -0.172291
110 0.001785 -0.165802 -0.176419
111 -0.001257 -0.169916 -0.172738
112 -0.001517 -0.165028 -0.176343
113 -0.001230 -0.169332 -0.172526
114 -0.001199 -0.166968 -0.174310
115 -0.002115 0.065994 -0.206189
116 -0.002118 0.072354 -0.204563
117 0.001095 0.065621 -0.204714
118 0.000029 0.070465 -0.205171
119 0.000722 0.063465 -0.208302
120 0.000219 0.072451 -0.205029
121 -0.000584 0.067841 -0.341247
122 -0.000683 0.065217 -0.338433
123 0.000095 0.068587 -0.336134
124 0.000347 0.066283 -0.335354
125 0.000378 0.067282 -0.349067
126 0.000529 0.063906 -0.349712
127 -0.000066 -0.029862 -0.205177
128 -0.000071 -0.030532 -0.207543
129 0.000042 -0.030791 -0.210145
130 -0.000031 -0.031028 -0.209716
131 0.000037 -0.028717 -0.196869
132 0.000031 -0.028898 -0.195934
133 0.506191 1.183374 -2.090675
----------------------------------------
Tot 0.082778 -0.346497 -0.502174
----------------------------------------
Max 3.957398
Res 0.382221 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.957398 constrained
Stress-tensor-Voigt (kbar): -17.06 -16.85 -10.12 -0.08 0.06 -0.09
(Free)E + p*V (eV/cell) -117930.7300
Target enthalpy (eV/cell) -117979.2919
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 6.707 1.821 -0.014 1.730 1.672 1.728 -0.088 -0.076 -0.093
0.007 0.004 0.004 0.007 0.007
2 6.699 1.856 -0.023 1.656 1.859 1.602 -0.074 -0.131 -0.072
0.006 0.006 0.004 0.006 0.006
3 6.733 1.850 -0.026 1.633 1.890 1.644 -0.072 -0.136 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.720 1.873 -0.031 1.630 1.840 1.655 -0.076 -0.129 -0.071
0.006 0.007 0.005 0.007 0.005
5 6.733 1.851 -0.026 1.632 1.890 1.644 -0.072 -0.136 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.721 1.872 -0.031 1.629 1.841 1.655 -0.076 -0.129 -0.071
0.006 0.007 0.005 0.007 0.005
7 6.748 1.844 -0.026 1.634 1.922 1.638 -0.081 -0.140 -0.071
0.007 0.005 0.003 0.006 0.005
8 6.724 1.852 -0.026 1.639 1.874 1.636 -0.075 -0.132 -0.073
0.006 0.006 0.004 0.006 0.006
9 6.723 1.821 -0.016 1.735 1.672 1.746 -0.089 -0.077 -0.099
0.007 0.004 0.004 0.007 0.007
10 6.698 1.856 -0.023 1.656 1.858 1.601 -0.074 -0.131 -0.072
0.006 0.006 0.004 0.006 0.006
11 6.733 1.857 -0.028 1.651 1.884 1.625 -0.072 -0.134 -0.077
0.006 0.006 0.004 0.006 0.006
12 6.726 1.821 -0.019 1.670 1.709 1.774 -0.075 -0.084 -0.099
0.008 0.007 0.004 0.004 0.006
25 6.783 1.859 -0.039 1.758 1.727 1.744 -0.101 -0.101 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.804 1.859 -0.042 1.762 1.753 1.751 -0.103 -0.107 -0.101
0.006 0.008 0.006 0.008 0.007
27 6.781 1.859 -0.038 1.757 1.726 1.743 -0.101 -0.101 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.803 1.859 -0.042 1.761 1.752 1.751 -0.103 -0.107 -0.101
0.006 0.008 0.006 0.008 0.006
29 6.801 1.858 -0.042 1.779 1.715 1.764 -0.105 -0.098 -0.102
0.006 0.007 0.006 0.007 0.006
30 6.794 1.858 -0.040 1.757 1.737 1.754 -0.101 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.804 1.860 -0.042 1.756 1.753 1.754 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.006
32 6.801 1.860 -0.042 1.760 1.736 1.760 -0.101 -0.105 -0.101
0.007 0.007 0.005 0.007 0.007
33 6.804 1.860 -0.042 1.756 1.752 1.755 -0.101 -0.108 -0.101
0.006 0.008 0.005 0.008 0.006
34 6.801 1.860 -0.042 1.761 1.734 1.761 -0.101 -0.104 -0.101
0.007 0.007 0.005 0.007 0.007
35 6.803 1.860 -0.042 1.755 1.748 1.758 -0.101 -0.108 -0.101
0.007 0.008 0.005 0.008 0.006
36 6.802 1.859 -0.042 1.748 1.754 1.757 -0.101 -0.107 -0.100
0.006 0.008 0.006 0.007 0.006
49 6.819 1.854 -0.042 1.765 1.757 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
50 6.823 1.854 -0.042 1.769 1.756 1.765 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.845 1.855 -0.046 1.783 1.761 1.777 -0.111 -0.102 -0.110
0.007 0.009 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.770 1.755 1.765 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
53 6.844 1.855 -0.046 1.782 1.762 1.776 -0.110 -0.102 -0.110
0.007 0.009 0.006 0.008 0.007
54 6.822 1.854 -0.042 1.770 1.756 1.764 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.822 1.856 -0.043 1.763 1.759 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.771 1.768 1.771 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.822 1.856 -0.043 1.764 1.757 1.768 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
58 6.837 1.856 -0.045 1.772 1.766 1.773 -0.108 -0.107 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.827 1.855 -0.043 1.765 1.761 1.770 -0.105 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.847 1.856 -0.046 1.776 1.767 1.782 -0.110 -0.105 -0.110
0.007 0.009 0.006 0.009 0.007
73 6.831 1.855 -0.043 1.772 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 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 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
77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.108 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
78 6.831 1.854 -0.043 1.772 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.041 1.766 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.747 1.770 -0.105 -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 1.767 1.748 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
97 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
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
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 -0.114
0.007 0.007 0.007 0.009 0.007
103 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
104 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
105 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
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 1.730 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 11.164 0.368 0.223 1.970 1.979 1.970 1.980 1.958 0.009
0.008 0.010 0.007 0.008 0.230 0.234 0.211
14 11.170 0.345 0.242 1.956 1.972 1.965 1.972 1.960 0.010
0.009 0.011 0.009 0.010 0.236 0.235 0.238
15 11.164 0.368 0.223 1.970 1.979 1.970 1.980 1.958 0.009
0.008 0.009 0.007 0.008 0.231 0.234 0.211
16 11.171 0.345 0.242 1.956 1.972 1.965 1.972 1.960 0.010
0.009 0.011 0.009 0.010 0.236 0.235 0.238
17 11.191 0.371 0.254 1.980 1.973 1.969 1.982 1.968 0.007
0.009 0.008 0.006 0.005 0.227 0.232 0.202
18 11.142 0.325 0.242 1.955 1.976 1.967 1.977 1.964 0.009
0.008 0.010 0.008 0.009 0.215 0.235 0.242
19 11.151 0.336 0.240 1.951 1.973 1.963 1.973 1.963 0.010
0.009 0.011 0.009 0.010 0.237 0.234 0.231
20 11.207 0.362 0.263 1.973 1.977 1.971 1.972 1.977 0.005
0.007 0.009 0.007 0.006 0.212 0.234 0.232
21 11.150 0.335 0.241 1.951 1.973 1.962 1.973 1.963 0.010
0.009 0.011 0.009 0.010 0.237 0.234 0.231
22 11.207 0.362 0.264 1.973 1.977 1.971 1.972 1.977 0.005
0.007 0.009 0.007 0.005 0.210 0.234 0.232
23 11.123 0.309 0.252 1.953 1.973 1.958 1.973 1.956 0.011
0.010 0.011 0.009 0.011 0.232 0.233 0.230
24 11.194 0.373 0.226 1.971 1.975 1.971 1.976 1.955 0.008
0.008 0.010 0.008 0.009 0.233 0.233 0.239
37 11.199 0.391 0.208 1.977 1.979 1.974 1.978 1.973 0.006
0.005 0.008 0.006 0.006 0.231 0.223 0.235
38 11.178 0.353 0.227 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 11.172 0.324 0.245 1.977 1.979 1.970 1.978 1.974 0.005
0.005 0.006 0.005 0.005 0.233 0.231 0.234
40 11.187 0.365 0.222 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
41 11.171 0.324 0.245 1.977 1.979 1.970 1.978 1.974 0.005
0.005 0.006 0.005 0.005 0.233 0.230 0.234
42 11.187 0.364 0.222 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
43 11.191 0.371 0.218 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.236
44 11.169 0.320 0.247 1.974 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.236
45 11.181 0.354 0.227 1.975 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.225 0.237
46 11.169 0.321 0.247 1.975 1.978 1.970 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.232 0.230 0.234
47 11.192 0.373 0.218 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.236
48 11.169 0.319 0.248 1.974 1.978 1.971 1.978 1.974 0.006
0.005 0.006 0.005 0.005 0.233 0.230 0.235
61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.170 0.321 0.244 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.231 0.232 0.232
63 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.155 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
65 11.167 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.155 0.310 0.248 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.228 0.226 0.231
67 11.171 0.332 0.237 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.228
68 11.178 0.339 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.175 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.229
70 11.172 0.339 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
71 11.174 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 0.231 0.229
72 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 0.230 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.245 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
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 0.233 0.232
90 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 0.231
91 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 0.227 0.229 0.228
92 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
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 1.978 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 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
109 11.172 0.403 0.196 1.975 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 0.196 1.975 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 0.196 1.975 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 1.981 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 1.981 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 1.981 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 1.981 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 2.109 0.675 0.025 0.237 0.217 0.225 0.096 0.059 0.099
0.107 0.071 0.079 0.093 0.125
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0249
* Maximum dynamic memory allocated = 302 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (fractional):
0.46487247 0.44117334 0.38629518 1 1 O
0.48365267 0.92012549 0.37655892 1 2 O
0.98486932 0.17429207 0.37550979 1 3 O
0.98641278 0.67032153 0.37933510 1 4 O
0.65064727 0.17417672 0.37563128 1 5 O
0.64915042 0.67040096 0.37929291 1 6 O
0.81789507 0.41904895 0.37518516 1 7 O
0.81774613 0.92486179 0.37471908 1 8 O
0.17010267 0.44137377 0.38652878 1 9 O
0.15174737 0.92005492 0.37668461 1 10 O
0.31765674 0.16865940 0.37635418 1 11 O
0.31763406 0.66255140 0.38093623 1 12 O
0.64666518 0.34041133 0.36780207 2 13 Zn
0.65276672 0.83714038 0.36527530 2 14 Zn
0.98941596 0.34069724 0.36796820 2 15 Zn
0.98282183 0.83712674 0.36530010 2 16 Zn
0.31779813 0.33115460 0.36466516 2 17 Zn
0.31772410 0.83183211 0.36766368 2 18 Zn
0.48556291 0.08668557 0.36477003 2 19 Zn
0.49542432 0.59849135 0.36122645 2 20 Zn
0.14989561 0.08660080 0.36479548 2 21 Zn
0.13974382 0.59904075 0.36106478 2 22 Zn
0.81760182 0.09146031 0.36474748 2 23 Zn
0.81752059 0.58923227 0.36565546 2 24 Zn
0.64693121 0.33194556 0.32422904 1 25 O
0.65020509 0.82816507 0.32248977 1 26 O
0.98855573 0.33209450 0.32434098 1 27 O
0.98515964 0.82806617 0.32252274 1 28 O
0.31769821 0.33125003 0.32305936 1 29 O
0.31770084 0.82617701 0.32455657 1 30 O
0.48402066 0.08026907 0.32175471 1 31 O
0.48563019 0.58030577 0.31847512 1 32 O
0.15162800 0.08010575 0.32184214 1 33 O
0.14996126 0.58021225 0.31839534 1 34 O
0.81747607 0.08128246 0.32182577 1 35 O
0.81748821 0.58091590 0.32246095 1 36 O
0.81776197 0.41122597 0.30980466 2 37 Zn
0.81770535 0.91265769 0.30936552 2 38 Zn
0.15048824 0.40966210 0.30740534 2 39 Zn
0.15317518 0.91166137 0.30935018 2 40 Zn
0.48479213 0.40983249 0.30750403 2 41 Zn
0.48229659 0.91168287 0.30939593 2 42 Zn
0.65062436 0.16439610 0.30823810 2 43 Zn
0.65567283 0.66388431 0.30699774 2 44 Zn
0.31769617 0.16283413 0.30779801 2 45 Zn
0.31781309 0.66823797 0.30620582 2 46 Zn
0.98477906 0.16457286 0.30836517 2 47 Zn
0.97950378 0.66384739 0.30697976 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
0.31707136 0.51501889 0.39999425 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 -7.7942 D
Electric field for dipole correction = 0.000000 0.000000 0.002154 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.1853 -117980.1328 -117980.2123 0.0877 -4.9447
Dipole moment in unit cell = 0.0000 0.0000 -0.3492 D
Electric field for dipole correction = 0.000000 0.000000 0.000097 Ry/Bohr/e
siesta: 2 -117988.6000 -117979.0741 -117979.1439 0.9441 -4.4812
Dipole moment in unit cell = 0.0000 0.0000 -7.2934 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 3 -117980.1254 -117980.1278 -117980.2171 0.1351 -4.9715
Dipole moment in unit cell = 0.0000 0.0000 -7.2807 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 4 -117980.1185 -117980.1280 -117980.2133 0.0979 -4.9758
Dipole moment in unit cell = 0.0000 0.0000 -7.1626 D
Electric field for dipole correction = 0.000000 0.000000 0.001980 Ry/Bohr/e
siesta: 5 -117980.1069 -117980.1262 -117980.2103 0.0667 -4.9871
Dipole moment in unit cell = 0.0000 0.0000 -7.0190 D
Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e
siesta: 6 -117980.0940 -117980.1229 -117980.2064 0.0597 -5.0008
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: 7 -117980.0802 -117980.1047 -117980.1870 0.0474 -5.0300
Dipole moment in unit cell = 0.0000 0.0000 -6.5361 D
Electric field for dipole correction = 0.000000 0.000000 0.001807 Ry/Bohr/e
siesta: 8 -117980.0787 -117980.0984 -117980.1855 0.0635 -5.0291
Dipole moment in unit cell = 0.0000 0.0000 -6.5472 D
Electric field for dipole correction = 0.000000 0.000000 0.001810 Ry/Bohr/e
siesta: 9 -117980.0778 -117980.0955 -117980.1825 0.0419 -5.0251
Dipole moment in unit cell = 0.0000 0.0000 -6.6065 D
Electric field for dipole correction = 0.000000 0.000000 0.001826 Ry/Bohr/e
siesta: 10 -117980.0811 -117980.0668 -117980.1533 0.0282 -5.0033
Dipole moment in unit cell = 0.0000 0.0000 -6.6992 D
Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e
siesta: 11 -117980.0809 -117980.0536 -117980.1356 0.0347 -4.9906
Dipole moment in unit cell = 0.0000 0.0000 -6.7203 D
Electric field for dipole correction = 0.000000 0.000000 0.001858 Ry/Bohr/e
siesta: 12 -117980.0817 -117980.0441 -117980.1233 0.0358 -4.9891
Dipole moment in unit cell = 0.0000 0.0000 -6.7291 D
Electric field for dipole correction = 0.000000 0.000000 0.001860 Ry/Bohr/e
siesta: 13 -117980.0796 -117980.0429 -117980.1207 0.0305 -4.9901
Dipole moment in unit cell = 0.0000 0.0000 -6.7890 D
Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e
siesta: 14 -117980.0768 -117980.0420 -117980.1200 0.0138 -4.9918
Dipole moment in unit cell = 0.0000 0.0000 -6.8272 D
Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e
siesta: 15 -117980.0729 -117980.0431 -117980.1209 0.0109 -4.9941
Dipole moment in unit cell = 0.0000 0.0000 -6.9373 D
Electric field for dipole correction = 0.000000 0.000000 0.001917 Ry/Bohr/e
siesta: 16 -117980.0707 -117980.0442 -117980.1235 0.0087 -4.9945
Dipole moment in unit cell = 0.0000 0.0000 -6.9276 D
Electric field for dipole correction = 0.000000 0.000000 0.001915 Ry/Bohr/e
siesta: 17 -117980.0702 -117980.0461 -117980.1255 0.0091 -5.0002
Dipole moment in unit cell = 0.0000 0.0000 -6.9067 D
Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e
siesta: 18 -117980.0701 -117980.0472 -117980.1268 0.0097 -5.0034
Dipole moment in unit cell = 0.0000 0.0000 -6.8854 D
Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e
siesta: 19 -117980.0702 -117980.0486 -117980.1285 0.0035 -5.0061
Dipole moment in unit cell = 0.0000 0.0000 -6.8674 D
Electric field for dipole correction = 0.000000 0.000000 0.001898 Ry/Bohr/e
siesta: 20 -117980.0707 -117980.0495 -117980.1292 0.0053 -5.0075
Dipole moment in unit cell = 0.0000 0.0000 -6.8398 D
Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: 21 -117980.0706 -117980.0520 -117980.1312 0.0029 -5.0106
Dipole moment in unit cell = 0.0000 0.0000 -6.8339 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 22 -117980.0704 -117980.0533 -117980.1328 0.0026 -5.0116
Dipole moment in unit cell = 0.0000 0.0000 -6.8421 D
Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: 23 -117980.0701 -117980.0601 -117980.1398 0.0042 -5.0079
Dipole moment in unit cell = 0.0000 0.0000 -6.8401 D
Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: 24 -117980.0703 -117980.0609 -117980.1407 0.0017 -5.0071
Dipole moment in unit cell = 0.0000 0.0000 -6.8446 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 25 -117980.0704 -117980.0619 -117980.1415 0.0016 -5.0059
Dipole moment in unit cell = 0.0000 0.0000 -6.8456 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 26 -117980.0704 -117980.0623 -117980.1417 0.0015 -5.0058
Dipole moment in unit cell = 0.0000 0.0000 -6.8470 D
Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: 27 -117980.0704 -117980.0645 -117980.1440 0.0024 -5.0039
Dipole moment in unit cell = 0.0000 0.0000 -6.8359 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 28 -117980.0705 -117980.0658 -117980.1453 0.0008 -5.0045
Dipole moment in unit cell = 0.0000 0.0000 -6.8291 D
Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e
siesta: 29 -117980.0704 -117980.0667 -117980.1462 0.0005 -5.0052
Dipole moment in unit cell = 0.0000 0.0000 -6.8294 D
Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e
siesta: 30 -117980.0705 -117980.0669 -117980.1464 0.0005 -5.0050
Dipole moment in unit cell = 0.0000 0.0000 -6.8358 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: E_KS(eV) = -117980.0680
siesta: Atomic forces (eV/Ang):
1 -0.334073 -0.056343 -0.243900
2 0.148652 -0.150512 -0.356441
3 0.328144 -0.259877 0.008438
4 -0.339859 0.203515 -0.569983
5 -0.353366 -0.240155 0.000706
6 0.306342 0.203870 -0.563638
7 -0.016639 0.644409 0.095305
8 0.003327 -0.170230 -0.187333
9 0.234202 -0.126819 -0.338456
10 -0.136923 -0.141453 -0.364916
11 0.008522 0.113403 -0.137260
12 -0.009857 -1.757402 0.755943
13 0.209788 -0.109844 0.061377
14 -0.285423 -0.070905 0.623117
15 -0.157180 -0.086064 0.004843
16 0.262349 -0.070197 0.622364
17 -0.006847 -0.546048 0.109707
18 -0.009365 0.718996 0.228056
19 -0.132486 -0.058434 0.486524
20 0.277684 -0.160327 -0.427150
21 0.132329 -0.068631 0.497909
22 -0.225418 -0.208151 -0.382546
23 0.020513 -0.045897 0.337989
24 0.037951 0.040939 0.574261
25 -0.013366 -0.014779 -0.017817
26 0.003516 -0.009500 -0.019834
27 0.018709 -0.007470 -0.044667
28 0.010321 0.007161 -0.022484
29 -0.011311 0.104568 0.179984
30 -0.003670 -0.051075 -0.036575
31 0.006171 0.064785 -0.013489
32 -0.281358 0.091325 1.229171
33 -0.030717 0.072263 -0.044766
34 0.255412 0.099432 1.238115
35 0.024723 0.106398 -0.062394
36 0.020261 -0.051721 0.033975
37 -0.001277 0.117088 0.228614
38 0.005491 0.029785 0.091616
39 0.015275 0.132306 0.613745
40 -0.171618 0.110214 0.178466
41 -0.002138 0.144055 0.523566
42 0.155612 0.117431 0.145977
43 0.017594 0.012577 0.257700
44 0.017625 -0.012505 0.387551
45 -0.000012 -0.036766 0.208205
46 -0.011990 0.081554 0.674690
47 -0.014565 -0.000058 0.339360
48 -0.038993 -0.024949 0.486364
49 0.003278 -0.045469 0.445949
50 0.000621 -0.047555 0.166022
51 0.048624 -0.053838 -0.594242
52 0.076676 -0.070438 0.242100
53 -0.050687 -0.057240 -0.551526
54 -0.076489 -0.077732 0.247563
55 -0.023652 0.099702 0.325218
56 0.032663 0.019365 -0.184070
57 0.020719 0.096767 0.266391
58 -0.033626 0.010519 -0.311610
59 -0.003928 0.119555 0.207175
60 -0.001056 0.079865 -0.610112
61 -0.012603 -0.021656 0.046524
62 -0.014093 -0.032367 -0.075100
63 0.040960 -0.020025 0.017312
64 0.053821 0.034963 -0.027894
65 -0.019747 -0.022174 0.021003
66 -0.032844 0.035611 -0.021530
67 0.003252 -0.085341 -0.268894
68 0.001865 0.084744 -0.234460
69 -0.082652 -0.075474 -0.192432
70 -0.025327 0.053239 -0.115805
71 0.082719 -0.070684 -0.193601
72 0.026286 0.053841 -0.117704
73 0.001895 0.009993 -0.017185
74 0.000223 0.003397 0.003838
75 -0.003705 0.009408 -0.000700
76 -0.005229 0.000761 0.039292
77 0.006289 0.008588 -0.004120
78 0.009883 -0.001364 0.032972
79 -0.000411 0.014379 0.057693
80 -0.000265 -0.015259 0.032539
81 0.010275 0.013400 0.036196
82 0.007385 -0.010565 0.028401
83 -0.007102 0.013187 0.040676
84 -0.005607 -0.012072 0.033358
85 -0.004291 0.028847 0.075626
86 -0.008601 0.046679 0.065735
87 -0.001696 0.030648 0.075375
88 -0.002761 0.049924 0.060134
89 0.003855 0.027418 0.083028
90 0.008393 0.046309 0.073203
91 -0.005730 -0.023400 -0.126676
92 -0.002822 -0.017808 -0.120365
93 0.000057 -0.018457 -0.119388
94 0.000355 -0.016548 -0.115525
95 0.004743 -0.025266 -0.133829
96 0.001928 -0.012738 -0.116658
97 0.000126 0.025258 0.163066
98 0.000867 0.017794 0.167090
99 0.001127 0.024941 0.160936
100 0.002385 0.018925 0.164563
101 -0.000711 0.023748 0.160481
102 -0.001532 0.018302 0.164624
103 0.002216 -0.017815 0.021887
104 0.002255 -0.020321 0.018730
105 -0.002667 -0.016611 0.023392
106 -0.001746 -0.018987 0.017355
107 0.000868 -0.015453 0.024814
108 0.000696 -0.018214 0.021207
109 0.001177 -0.170881 -0.170803
110 0.001477 -0.166746 -0.174748
111 -0.001141 -0.169837 -0.171156
112 -0.001353 -0.166061 -0.174492
113 -0.001107 -0.169102 -0.171204
114 -0.001049 -0.167737 -0.172962
115 -0.001841 0.066582 -0.204706
116 -0.001935 0.072203 -0.203717
117 0.000959 0.066231 -0.203393
118 -0.000038 0.070360 -0.204492
119 0.000587 0.064021 -0.206630
120 0.000102 0.072196 -0.203981
121 -0.000493 0.067697 -0.342286
122 -0.000602 0.065335 -0.339399
123 0.000047 0.068482 -0.337143
124 0.000289 0.066407 -0.336301
125 0.000340 0.067133 -0.350149
126 0.000497 0.064014 -0.350705
127 -0.000060 -0.029770 -0.204543
128 -0.000059 -0.030443 -0.206876
129 0.000039 -0.030677 -0.209503
130 -0.000037 -0.030924 -0.209048
131 0.000034 -0.028635 -0.196238
132 0.000025 -0.028818 -0.195269
133 0.111437 0.705661 -1.932756
----------------------------------------
Tot 0.065078 -0.814142 -0.504468
----------------------------------------
Max 1.932756
Res 0.240782 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.932756 constrained
Stress-tensor-Voigt (kbar): -17.56 -17.14 -9.51 -0.01 -0.00 -0.01
(Free)E + p*V (eV/cell) -117931.3891
Target enthalpy (eV/cell) -117980.1475
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 1.819 -0.015 1.735 1.679 1.738 -0.090 -0.078 -0.097
0.007 0.004 0.004 0.007 0.007
2 6.718 1.853 -0.025 1.658 1.875 1.610 -0.076 -0.134 -0.072
0.006 0.006 0.004 0.006 0.006
3 6.736 1.850 -0.026 1.636 1.891 1.645 -0.072 -0.136 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.724 1.871 -0.032 1.628 1.846 1.659 -0.076 -0.130 -0.072
0.006 0.007 0.005 0.006 0.005
5 6.736 1.850 -0.027 1.635 1.892 1.644 -0.072 -0.136 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.725 1.871 -0.032 1.628 1.848 1.659 -0.076 -0.130 -0.072
0.006 0.007 0.005 0.006 0.005
7 6.751 1.844 -0.026 1.636 1.921 1.642 -0.080 -0.140 -0.073
0.007 0.005 0.003 0.006 0.005
8 6.724 1.851 -0.025 1.635 1.875 1.639 -0.074 -0.133 -0.074
0.006 0.006 0.004 0.006 0.006
9 6.721 1.818 -0.015 1.736 1.678 1.741 -0.090 -0.078 -0.098
0.007 0.004 0.004 0.007 0.007
10 6.717 1.854 -0.025 1.658 1.874 1.610 -0.076 -0.134 -0.072
0.006 0.006 0.004 0.006 0.006
11 6.740 1.855 -0.029 1.655 1.888 1.627 -0.071 -0.135 -0.078
0.006 0.006 0.004 0.006 0.007
12 6.737 1.820 -0.021 1.713 1.700 1.767 -0.091 -0.082 -0.098
0.008 0.007 0.004 0.004 0.006
25 6.786 1.859 -0.039 1.760 1.731 1.744 -0.101 -0.102 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.803 1.859 -0.042 1.758 1.754 1.749 -0.102 -0.108 -0.101
0.006 0.008 0.006 0.008 0.007
27 6.785 1.859 -0.039 1.759 1.730 1.744 -0.101 -0.102 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.802 1.859 -0.042 1.758 1.754 1.749 -0.102 -0.108 -0.101
0.006 0.008 0.006 0.008 0.007
29 6.805 1.858 -0.042 1.780 1.721 1.762 -0.106 -0.099 -0.102
0.007 0.008 0.006 0.007 0.006
30 6.797 1.858 -0.041 1.757 1.738 1.757 -0.101 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.805 1.859 -0.042 1.755 1.756 1.753 -0.101 -0.109 -0.100
0.006 0.008 0.005 0.008 0.006
32 6.806 1.860 -0.043 1.764 1.735 1.765 -0.103 -0.104 -0.102
0.007 0.007 0.005 0.007 0.007
33 6.805 1.859 -0.042 1.755 1.755 1.753 -0.101 -0.109 -0.101
0.006 0.008 0.005 0.008 0.006
34 6.806 1.860 -0.043 1.765 1.734 1.765 -0.103 -0.103 -0.103
0.007 0.007 0.005 0.007 0.007
35 6.803 1.860 -0.042 1.755 1.749 1.756 -0.101 -0.108 -0.101
0.007 0.008 0.005 0.008 0.006
36 6.803 1.859 -0.042 1.747 1.758 1.754 -0.101 -0.108 -0.099
0.006 0.008 0.006 0.007 0.006
49 6.818 1.854 -0.041 1.764 1.756 1.763 -0.104 -0.105 -0.104
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 6.840 1.854 -0.045 1.780 1.761 1.775 -0.109 -0.103 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.769 1.755 1.764 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.840 1.854 -0.045 1.779 1.761 1.774 -0.109 -0.103 -0.109
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 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.821 1.856 -0.042 1.763 1.758 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.833 1.856 -0.044 1.770 1.766 1.770 -0.107 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.821 1.856 -0.042 1.763 1.757 1.767 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.834 1.856 -0.044 1.771 1.765 1.772 -0.107 -0.107 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.825 1.855 -0.043 1.765 1.761 1.769 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.843 1.856 -0.045 1.774 1.766 1.779 -0.109 -0.106 -0.109
0.007 0.009 0.006 0.009 0.007
73 6.831 1.855 -0.043 1.772 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 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.772 1.764 1.768 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.772 1.764 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.772 1.763 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.763 1.769 -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 1.748 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 1.748 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.766 1.747 1.769 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.766 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 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 1.747 1.769 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.788 1.772 1.787 -0.115 -0.111 -0.114
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 1.730 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 1.730 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 11.167 0.373 0.220 1.970 1.979 1.970 1.981 1.959 0.009
0.008 0.009 0.007 0.008 0.230 0.233 0.211
14 11.163 0.340 0.244 1.956 1.972 1.964 1.973 1.958 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.237
15 11.166 0.372 0.220 1.970 1.980 1.970 1.981 1.959 0.009
0.008 0.009 0.007 0.008 0.230 0.233 0.211
16 11.164 0.340 0.244 1.956 1.972 1.964 1.973 1.958 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.237
17 11.183 0.358 0.258 1.980 1.973 1.969 1.982 1.967 0.007
0.008 0.008 0.006 0.005 0.227 0.232 0.204
18 11.154 0.342 0.233 1.956 1.979 1.968 1.976 1.969 0.008
0.007 0.010 0.008 0.009 0.211 0.233 0.244
19 11.149 0.333 0.242 1.951 1.974 1.963 1.974 1.963 0.010
0.009 0.011 0.009 0.010 0.236 0.234 0.231
20 11.196 0.354 0.265 1.974 1.978 1.970 1.972 1.977 0.005
0.007 0.009 0.007 0.005 0.212 0.231 0.229
21 11.148 0.332 0.242 1.951 1.973 1.963 1.974 1.963 0.010
0.009 0.011 0.009 0.010 0.236 0.234 0.231
22 11.197 0.355 0.266 1.974 1.977 1.970 1.972 1.977 0.005
0.007 0.009 0.008 0.005 0.211 0.231 0.230
23 11.126 0.314 0.250 1.954 1.973 1.959 1.974 1.956 0.011
0.010 0.011 0.009 0.011 0.232 0.233 0.230
24 11.184 0.360 0.232 1.970 1.975 1.970 1.976 1.953 0.009
0.008 0.010 0.008 0.009 0.234 0.234 0.238
37 11.198 0.389 0.209 1.977 1.979 1.974 1.979 1.972 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.235
38 11.177 0.353 0.227 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 11.170 0.325 0.244 1.977 1.979 1.971 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.234
40 11.186 0.364 0.222 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
41 11.170 0.325 0.243 1.977 1.979 1.971 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.234
42 11.186 0.363 0.223 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.231
43 11.189 0.369 0.219 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.236
44 11.171 0.324 0.245 1.974 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.234
45 11.180 0.354 0.227 1.974 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.225 0.236
46 11.166 0.318 0.247 1.975 1.978 1.971 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.232 0.229 0.233
47 11.189 0.369 0.219 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.236
48 11.169 0.321 0.246 1.974 1.978 1.971 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.234
61 11.166 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
62 11.171 0.322 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 0.231 0.232
63 11.166 0.324 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.157 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 0.231
65 11.167 0.325 0.240 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 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 0.231
67 11.172 0.334 0.236 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.228
68 11.178 0.340 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.232 0.231
69 11.175 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.229
70 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 0.230 0.229 0.230
71 11.175 0.340 0.232 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
72 11.172 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.230
85 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.231
91 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 0.227 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
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 1.978 1.978 1.974 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 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 0.624 0.028 0.234 0.216 0.228 0.099 0.061 0.100
0.113 0.075 0.080 0.095 0.128
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 306 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (fractional):
0.46324861 0.44117835 0.38605821 1 1 O
0.48400687 0.91948416 0.37624613 1 2 O
0.98626532 0.17336590 0.37548279 1 3 O
0.98476363 0.67114211 0.37895949 1 4 O
0.64914246 0.17333841 0.37559927 1 5 O
0.65069624 0.67126913 0.37891881 1 6 O
0.81781947 0.42130268 0.37521011 1 7 O
0.81777422 0.92453000 0.37460275 1 8 O
0.17038215 0.44075940 0.38617289 1 9 O
0.15144017 0.91946264 0.37636880 1 10 O
0.31768611 0.16984904 0.37617917 1 11 O
0.31755583 0.65366930 0.38161654 1 12 O
0.64714313 0.34014187 0.36774905 2 13 Zn
0.65140200 0.83673729 0.36570436 2 14 Zn
0.98902683 0.34044890 0.36786738 2 15 Zn
0.98414754 0.83675260 0.36573274 2 16 Zn
0.31789478 0.32916623 0.36467196 2 17 Zn
0.31766383 0.83838157 0.36755214 2 18 Zn
0.48532520 0.08650337 0.36503775 2 19 Zn
0.49581416 0.59779787 0.36084184 2 20 Zn
0.15010888 0.08633851 0.36507531 2 21 Zn
0.13948021 0.59837727 0.36069024 2 22 Zn
0.81772759 0.09125478 0.36490571 2 23 Zn
0.81766229 0.58905854 0.36606863 2 24 Zn
0.64670004 0.33190082 0.32413102 1 25 O
0.65019700 0.82807526 0.32240666 1 26 O
0.98884385 0.33208902 0.32422702 1 27 O
0.98523186 0.82801909 0.32243212 1 28 O
0.31759988 0.33167187 0.32315605 1 29 O
0.31768509 0.82579371 0.32444772 1 30 O
0.48403489 0.08043171 0.32168635 1 31 O
0.48441012 0.58056083 0.31927590 1 32 O
0.15149366 0.08030255 0.32174751 1 33 O
0.15105070 0.58048693 0.31921130 1 34 O
0.81759221 0.08159118 0.32172694 1 35 O
0.81762386 0.58084731 0.32240568 1 36 O
0.81774440 0.41166374 0.30998018 2 37 Zn
0.81773464 0.91284136 0.30942049 2 38 Zn
0.15034985 0.40984879 0.30803993 2 39 Zn
0.15258293 0.91207263 0.30950260 2 40 Zn
0.48500570 0.41007553 0.30805717 2 41 Zn
0.48280795 0.91212922 0.30952087 2 42 Zn
0.65073173 0.16443690 0.30839646 2 43 Zn
0.65594320 0.66391748 0.30728901 2 44 Zn
0.31770843 0.16251159 0.30795555 2 45 Zn
0.31781146 0.66845502 0.30670247 2 46 Zn
0.98468670 0.16450610 0.30857226 2 47 Zn
0.97915797 0.66385130 0.30736892 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
0.31839669 0.51850786 0.39900731 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 -7.5282 D
Electric field for dipole correction = 0.000000 0.000000 0.002081 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.6304 -117980.8428 -117980.9223 0.1566 -4.9883
Dipole moment in unit cell = 0.0000 0.0000 -2.7787 D
Electric field for dipole correction = 0.000000 0.000000 0.000768 Ry/Bohr/e
siesta: 2 -117987.7543 -117979.3973 -117979.4679 1.5356 -4.3169
Dipole moment in unit cell = 0.0000 0.0000 -7.0567 D
Electric field for dipole correction = 0.000000 0.000000 0.001950 Ry/Bohr/e
siesta: 3 -117980.5695 -117980.8073 -117980.8906 0.1900 -5.0220
Dipole moment in unit cell = 0.0000 0.0000 -7.1060 D
Electric field for dipole correction = 0.000000 0.000000 0.001964 Ry/Bohr/e
siesta: 4 -117980.5525 -117980.8105 -117980.8979 0.1384 -5.0258
Dipole moment in unit cell = 0.0000 0.0000 -7.0823 D
Electric field for dipole correction = 0.000000 0.000000 0.001958 Ry/Bohr/e
siesta: 5 -117980.5414 -117980.8031 -117980.8874 0.1339 -5.0292
Dipole moment in unit cell = 0.0000 0.0000 -7.0107 D
Electric field for dipole correction = 0.000000 0.000000 0.001938 Ry/Bohr/e
siesta: 6 -117980.5227 -117980.7779 -117980.8613 0.1198 -5.0337
Dipole moment in unit cell = 0.0000 0.0000 -6.9567 D
Electric field for dipole correction = 0.000000 0.000000 0.001923 Ry/Bohr/e
siesta: 7 -117980.5136 -117980.7567 -117980.8391 0.1088 -5.0362
Dipole moment in unit cell = 0.0000 0.0000 -6.6508 D
Electric field for dipole correction = 0.000000 0.000000 0.001838 Ry/Bohr/e
siesta: 8 -117980.5059 -117980.6390 -117980.7212 0.1061 -5.0445
Dipole moment in unit cell = 0.0000 0.0000 -6.6389 D
Electric field for dipole correction = 0.000000 0.000000 0.001835 Ry/Bohr/e
siesta: 9 -117980.5079 -117980.6366 -117980.7239 0.1274 -5.0447
Dipole moment in unit cell = 0.0000 0.0000 -6.6571 D
Electric field for dipole correction = 0.000000 0.000000 0.001840 Ry/Bohr/e
siesta: 10 -117980.5075 -117980.5579 -117980.6458 0.0606 -5.0303
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: 11 -117980.5084 -117980.5346 -117980.6170 0.0373 -5.0220
Dipole moment in unit cell = 0.0000 0.0000 -6.7415 D
Electric field for dipole correction = 0.000000 0.000000 0.001863 Ry/Bohr/e
siesta: 12 -117980.5053 -117980.5232 -117980.6028 0.0310 -5.0172
Dipole moment in unit cell = 0.0000 0.0000 -6.8186 D
Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e
siesta: 13 -117980.5039 -117980.4981 -117980.5775 0.0246 -5.0124
Dipole moment in unit cell = 0.0000 0.0000 -6.8135 D
Electric field for dipole correction = 0.000000 0.000000 0.001883 Ry/Bohr/e
siesta: 14 -117980.5015 -117980.4978 -117980.5749 0.0199 -5.0148
Dipole moment in unit cell = 0.0000 0.0000 -6.8820 D
Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e
siesta: 15 -117980.4983 -117980.4888 -117980.5666 0.0143 -5.0132
Dipole moment in unit cell = 0.0000 0.0000 -6.9798 D
Electric field for dipole correction = 0.000000 0.000000 0.001929 Ry/Bohr/e
siesta: 16 -117980.4946 -117980.4772 -117980.5549 0.0096 -5.0100
Dipole moment in unit cell = 0.0000 0.0000 -6.9906 D
Electric field for dipole correction = 0.000000 0.000000 0.001932 Ry/Bohr/e
siesta: 17 -117980.4934 -117980.4722 -117980.5500 0.0066 -5.0143
Dipole moment in unit cell = 0.0000 0.0000 -6.9567 D
Electric field for dipole correction = 0.000000 0.000000 0.001923 Ry/Bohr/e
siesta: 18 -117980.4926 -117980.4702 -117980.5485 0.0055 -5.0202
Dipole moment in unit cell = 0.0000 0.0000 -6.9492 D
Electric field for dipole correction = 0.000000 0.000000 0.001921 Ry/Bohr/e
siesta: 19 -117980.4922 -117980.4760 -117980.5549 0.0049 -5.0251
Dipole moment in unit cell = 0.0000 0.0000 -6.9549 D
Electric field for dipole correction = 0.000000 0.000000 0.001922 Ry/Bohr/e
siesta: 20 -117980.4922 -117980.4782 -117980.5574 0.0039 -5.0257
Dipole moment in unit cell = 0.0000 0.0000 -6.9274 D
Electric field for dipole correction = 0.000000 0.000000 0.001915 Ry/Bohr/e
siesta: 21 -117980.4920 -117980.4758 -117980.5548 0.0061 -5.0306
Dipole moment in unit cell = 0.0000 0.0000 -6.9302 D
Electric field for dipole correction = 0.000000 0.000000 0.001916 Ry/Bohr/e
siesta: 22 -117980.4920 -117980.4755 -117980.5546 0.0042 -5.0303
Dipole moment in unit cell = 0.0000 0.0000 -6.9192 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 23 -117980.4919 -117980.4779 -117980.5568 0.0027 -5.0317
Dipole moment in unit cell = 0.0000 0.0000 -6.9178 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 24 -117980.4918 -117980.4803 -117980.5594 0.0016 -5.0305
Dipole moment in unit cell = 0.0000 0.0000 -6.9176 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 25 -117980.4917 -117980.4804 -117980.5595 0.0015 -5.0300
Dipole moment in unit cell = 0.0000 0.0000 -6.9207 D
Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e
siesta: 26 -117980.4918 -117980.4796 -117980.5588 0.0016 -5.0289
Dipole moment in unit cell = 0.0000 0.0000 -6.9183 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 27 -117980.4919 -117980.4814 -117980.5605 0.0017 -5.0278
Dipole moment in unit cell = 0.0000 0.0000 -6.9171 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 28 -117980.4920 -117980.4834 -117980.5624 0.0012 -5.0275
Dipole moment in unit cell = 0.0000 0.0000 -6.9141 D
Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e
siesta: 29 -117980.4920 -117980.4861 -117980.5651 0.0011 -5.0271
Dipole moment in unit cell = 0.0000 0.0000 -6.9138 D
Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e
siesta: 30 -117980.4919 -117980.4867 -117980.5657 0.0009 -5.0269
Dipole moment in unit cell = 0.0000 0.0000 -6.9127 D
Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e
siesta: 31 -117980.4920 -117980.4875 -117980.5666 0.0006 -5.0268
Dipole moment in unit cell = 0.0000 0.0000 -6.9127 D
Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e
siesta: 32 -117980.4920 -117980.4877 -117980.5668 0.0005 -5.0268
Dipole moment in unit cell = 0.0000 0.0000 -6.9137 D
Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e
siesta: 33 -117980.4919 -117980.4890 -117980.5681 0.0003 -5.0266
Dipole moment in unit cell = 0.0000 0.0000 -6.9146 D
Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e
siesta: E_KS(eV) = -117980.4893
siesta: Atomic forces (eV/Ang):
1 0.149879 -0.315409 -0.375000
2 0.231431 0.060543 -0.134938
3 0.068423 -0.103222 0.014712
4 0.003206 0.021056 -0.524750
5 -0.074096 -0.100582 0.009034
6 -0.020771 -0.007443 -0.511064
7 -0.013239 0.134741 0.089877
8 -0.005082 -0.225557 -0.204734
9 0.231070 -0.119040 -0.336526
10 -0.231654 0.055975 -0.147317
11 0.004914 -0.505214 0.035277
12 0.002719 0.991681 -0.213696
13 0.241731 -0.090286 0.157438
14 0.097229 0.052630 0.290250
15 -0.162060 -0.060689 0.141756
16 -0.105773 0.040588 0.288986
17 -0.063154 0.256421 0.200806
18 0.004151 -0.264545 0.202037
19 -0.182700 -0.020478 0.366695
20 0.412016 -0.032958 -0.014491
21 0.188569 -0.011118 0.363134
22 -0.357951 -0.179198 0.065682
23 -0.016802 -0.024193 0.332707
24 0.012826 0.182294 0.284826
25 0.108606 -0.029791 0.103713
26 0.014439 0.026227 0.089268
27 -0.128075 -0.035742 0.080747
28 -0.011938 0.042341 0.101015
29 0.023687 -0.000195 0.108931
30 -0.000918 0.128223 0.085751
31 0.008429 0.059881 0.092898
32 -0.082562 0.071135 0.860795
33 -0.004806 0.057836 0.082552
34 0.086974 0.077105 0.852479
35 -0.001426 0.066333 0.056563
36 -0.019741 -0.081992 0.145735
37 0.006786 0.004617 0.104618
38 0.000358 -0.011499 0.065396
39 0.128528 0.238834 0.117193
40 -0.108751 0.019279 0.029389
41 -0.128270 0.219650 0.129519
42 0.106473 0.009895 0.027613
43 -0.013603 0.007479 0.194913
44 -0.065829 -0.037834 0.160779
45 -0.005873 0.088084 0.131291
46 -0.023171 0.023044 0.338444
47 0.012244 0.016806 0.237672
48 0.063119 -0.035834 0.154188
49 -0.000862 -0.044961 0.486998
50 -0.001765 -0.045978 0.176077
51 0.039855 -0.042351 -0.257858
52 0.075300 -0.069339 0.271268
53 -0.038447 -0.042622 -0.254483
54 -0.072432 -0.076514 0.271110
55 -0.020001 0.090986 0.357776
56 0.018135 0.002520 -0.042148
57 0.014128 0.086864 0.307243
58 -0.023491 -0.006755 -0.127822
59 -0.000991 0.106977 0.242128
60 0.002523 0.061378 -0.327432
61 -0.008169 -0.007266 0.068749
62 -0.006366 -0.034990 -0.043463
63 0.036487 -0.011566 0.042856
64 0.039136 0.021296 -0.005266
65 -0.019691 -0.013929 0.050288
66 -0.025830 0.019247 0.008519
67 -0.003261 -0.071029 -0.210632
68 -0.001402 0.074167 -0.197054
69 -0.062938 -0.067788 -0.149191
70 -0.015234 0.044397 -0.088899
71 0.069782 -0.062219 -0.156609
72 0.019390 0.051163 -0.094571
73 0.000948 0.007150 -0.029713
74 -0.001039 0.006846 -0.008181
75 -0.002292 0.007435 -0.015294
76 -0.003152 0.004954 0.021530
77 0.005784 0.006701 -0.020383
78 0.009157 0.003119 0.012120
79 0.000739 0.012241 0.037176
80 0.000477 -0.014424 0.019986
81 0.007604 0.012120 0.017923
82 0.005183 -0.010123 0.018283
83 -0.005635 0.011698 0.024691
84 -0.004146 -0.012517 0.025505
85 -0.002798 0.031225 0.085090
86 -0.005873 0.043276 0.074335
87 -0.002345 0.033935 0.085529
88 -0.003797 0.046649 0.070426
89 0.003020 0.029312 0.091309
90 0.006691 0.042676 0.079945
91 -0.004796 -0.023576 -0.114554
92 -0.001981 -0.015906 -0.113131
93 0.000871 -0.020903 -0.110855
94 0.001150 -0.015350 -0.110543
95 0.002999 -0.026073 -0.122983
96 0.000298 -0.011044 -0.110159
97 0.000287 0.024385 0.159058
98 0.001091 0.018603 0.163216
99 0.000788 0.024141 0.157421
100 0.001802 0.019693 0.161307
101 -0.000536 0.023026 0.157320
102 -0.001214 0.019104 0.161825
103 0.002052 -0.017025 0.018480
104 0.002091 -0.020227 0.016951
105 -0.002278 -0.015921 0.019341
106 -0.001386 -0.018853 0.015269
107 0.000623 -0.014850 0.020403
108 0.000458 -0.018111 0.018792
109 0.000903 -0.170770 -0.169707
110 0.001103 -0.167820 -0.173361
111 -0.000995 -0.169808 -0.169945
112 -0.001139 -0.167230 -0.172905
113 -0.000970 -0.168884 -0.170322
114 -0.000888 -0.168578 -0.171996
115 -0.001524 0.067256 -0.203702
116 -0.001731 0.071903 -0.203398
117 0.000780 0.066910 -0.202560
118 -0.000118 0.070114 -0.204362
119 0.000447 0.064639 -0.205376
120 -0.000025 0.071726 -0.203404
121 -0.000420 0.067657 -0.341974
122 -0.000512 0.065728 -0.339014
123 -0.000002 0.068515 -0.336814
124 0.000259 0.066795 -0.335894
125 0.000292 0.067068 -0.349880
126 0.000433 0.064417 -0.350373
127 -0.000054 -0.029876 -0.205115
128 -0.000044 -0.030544 -0.207429
129 0.000036 -0.030753 -0.210062
130 -0.000042 -0.031002 -0.209597
131 0.000032 -0.028752 -0.196812
132 0.000016 -0.028928 -0.195821
133 -0.361860 -1.050153 -1.054191
----------------------------------------
Tot 0.038234 -0.635419 -0.546830
----------------------------------------
Max 1.054191
Res 0.170897 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.054191 constrained
Stress-tensor-Voigt (kbar): -18.31 -18.61 -9.29 0.07 0.41 0.08
(Free)E + p*V (eV/cell) -117929.6030
Target enthalpy (eV/cell) -117980.5683
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 6.732 1.817 -0.016 1.740 1.689 1.748 -0.093 -0.080 -0.101
0.006 0.005 0.004 0.006 0.007
2 6.740 1.850 -0.027 1.662 1.894 1.618 -0.078 -0.137 -0.071
0.006 0.006 0.004 0.006 0.006
3 6.739 1.849 -0.027 1.638 1.893 1.645 -0.073 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.729 1.869 -0.032 1.625 1.854 1.663 -0.075 -0.131 -0.074
0.006 0.007 0.005 0.006 0.006
5 6.740 1.849 -0.027 1.638 1.894 1.644 -0.073 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.731 1.868 -0.032 1.626 1.856 1.663 -0.075 -0.132 -0.074
0.006 0.007 0.005 0.006 0.006
7 6.754 1.844 -0.027 1.636 1.920 1.647 -0.078 -0.141 -0.075
0.007 0.006 0.003 0.006 0.006
8 6.723 1.850 -0.024 1.630 1.877 1.644 -0.074 -0.133 -0.075
0.006 0.006 0.004 0.006 0.006
9 6.718 1.815 -0.014 1.735 1.688 1.734 -0.091 -0.080 -0.096
0.006 0.004 0.004 0.006 0.007
10 6.739 1.850 -0.027 1.661 1.894 1.618 -0.078 -0.137 -0.071
0.006 0.006 0.004 0.006 0.006
11 6.750 1.853 -0.029 1.658 1.893 1.631 -0.070 -0.135 -0.080
0.006 0.006 0.004 0.006 0.007
12 6.785 1.828 -0.030 1.793 1.705 1.761 -0.118 -0.085 -0.098
0.008 0.008 0.004 0.003 0.006
25 6.791 1.859 -0.040 1.761 1.735 1.745 -0.102 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.041 1.754 1.757 1.747 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.791 1.859 -0.040 1.761 1.736 1.745 -0.102 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.801 1.859 -0.041 1.754 1.757 1.748 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.809 1.858 -0.043 1.781 1.728 1.760 -0.107 -0.100 -0.102
0.007 0.008 0.006 0.007 0.006
30 6.800 1.858 -0.041 1.756 1.741 1.761 -0.100 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.806 1.859 -0.042 1.754 1.761 1.751 -0.101 -0.110 -0.100
0.007 0.008 0.005 0.008 0.006
32 6.813 1.860 -0.044 1.770 1.734 1.771 -0.105 -0.102 -0.105
0.007 0.008 0.005 0.008 0.007
33 6.806 1.859 -0.042 1.754 1.761 1.751 -0.101 -0.110 -0.100
0.007 0.008 0.005 0.008 0.006
34 6.813 1.860 -0.044 1.770 1.733 1.771 -0.105 -0.102 -0.105
0.007 0.008 0.005 0.008 0.007
35 6.804 1.860 -0.042 1.755 1.752 1.755 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.804 1.859 -0.042 1.747 1.764 1.750 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.007 0.006
49 6.816 1.854 -0.041 1.763 1.755 1.763 -0.103 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
50 6.821 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 -0.044 1.776 1.761 1.771 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.835 1.854 -0.044 1.776 1.761 1.771 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.819 1.856 -0.042 1.762 1.758 1.765 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.830 1.856 -0.044 1.768 1.764 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.819 1.856 -0.042 1.762 1.757 1.766 -0.103 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.830 1.855 -0.044 1.769 1.764 1.770 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.764 1.761 1.767 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.838 1.855 -0.044 1.771 1.765 1.776 -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 -0.108 -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 1.771 1.764 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 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.817 1.855 -0.041 1.766 1.748 1.768 -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 6.818 1.855 -0.042 1.766 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.760 -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 11.171 0.379 0.217 1.970 1.980 1.971 1.981 1.961 0.008
0.008 0.009 0.007 0.008 0.230 0.231 0.211
14 11.154 0.333 0.247 1.955 1.973 1.964 1.974 1.955 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.236
15 11.170 0.378 0.216 1.970 1.980 1.970 1.981 1.960 0.009
0.008 0.009 0.007 0.008 0.230 0.231 0.212
16 11.155 0.333 0.247 1.955 1.973 1.964 1.974 1.955 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.236
17 11.174 0.344 0.263 1.979 1.972 1.970 1.982 1.965 0.007
0.009 0.008 0.006 0.004 0.227 0.233 0.207
18 11.159 0.352 0.232 1.957 1.982 1.969 1.975 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.245
19 11.147 0.329 0.244 1.951 1.974 1.964 1.974 1.963 0.010
0.009 0.011 0.009 0.010 0.235 0.234 0.231
20 11.182 0.343 0.270 1.974 1.978 1.968 1.972 1.977 0.004
0.007 0.009 0.008 0.005 0.213 0.228 0.225
21 11.146 0.328 0.244 1.951 1.974 1.964 1.975 1.963 0.010
0.009 0.011 0.009 0.010 0.234 0.234 0.231
22 11.185 0.346 0.268 1.974 1.977 1.968 1.972 1.977 0.004
0.007 0.009 0.008 0.005 0.213 0.229 0.226
23 11.130 0.320 0.247 1.955 1.973 1.960 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.232 0.232 0.230
24 11.171 0.345 0.240 1.967 1.975 1.968 1.976 1.950 0.009
0.008 0.010 0.008 0.009 0.234 0.234 0.238
37 11.196 0.387 0.209 1.976 1.980 1.975 1.979 1.972 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.233
38 11.176 0.353 0.227 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 11.168 0.326 0.242 1.976 1.979 1.972 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.234
40 11.185 0.363 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.169 0.327 0.242 1.976 1.979 1.972 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.234
42 11.185 0.363 0.223 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
43 11.186 0.366 0.221 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
44 11.172 0.327 0.243 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.180 0.354 0.227 1.974 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.227 0.225 0.236
46 11.161 0.314 0.249 1.975 1.978 1.972 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.232 0.229 0.231
47 11.185 0.365 0.221 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.171 0.324 0.245 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.171 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 0.231 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 0.229 0.232
64 11.158 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 0.227 0.232
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 0.229 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 0.229 0.226 0.232
67 11.172 0.336 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
68 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 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 0.231 0.230 0.229
70 11.172 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 0.231
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 0.231 0.230 0.229
72 11.172 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 0.320 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
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 2.021 0.548 0.033 0.227 0.215 0.231 0.094 0.063 0.102
0.120 0.081 0.082 0.097 0.129
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 311 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (fractional):
0.46162474 0.44118336 0.38582123 1 1 O
0.48436107 0.91884283 0.37593335 1 2 O
0.98766132 0.17243973 0.37545579 1 3 O
0.98311448 0.67196269 0.37858388 1 4 O
0.64763765 0.17250010 0.37556727 1 5 O
0.65224207 0.67213731 0.37854470 1 6 O
0.81774387 0.42355640 0.37523507 1 7 O
0.81780230 0.92419822 0.37448642 1 8 O
0.17066162 0.44014502 0.38581700 1 9 O
0.15113297 0.91887036 0.37605298 1 10 O
0.31771548 0.17103869 0.37600416 1 11 O
0.31747760 0.64478720 0.38229686 1 12 O
0.64762107 0.33987241 0.36769604 2 13 Zn
0.65003727 0.83633419 0.36613341 2 14 Zn
0.98863770 0.34020056 0.36776656 2 15 Zn
0.98547325 0.83637847 0.36616538 2 16 Zn
0.31799143 0.32717786 0.36467877 2 17 Zn
0.31760356 0.84493104 0.36744060 2 18 Zn
0.48508749 0.08632118 0.36530547 2 19 Zn
0.49620401 0.59710439 0.36045722 2 20 Zn
0.15032214 0.08607622 0.36535513 2 21 Zn
0.13921660 0.59771379 0.36031569 2 22 Zn
0.81785335 0.09104925 0.36506394 2 23 Zn
0.81780399 0.58888481 0.36648180 2 24 Zn
0.64646886 0.33185608 0.32403300 1 25 O
0.65018890 0.82798545 0.32232355 1 26 O
0.98913198 0.33208354 0.32411306 1 27 O
0.98530408 0.82797202 0.32234151 1 28 O
0.31750155 0.33209370 0.32325275 1 29 O
0.31766933 0.82541042 0.32433887 1 30 O
0.48404912 0.08059436 0.32161799 1 31 O
0.48319005 0.58081590 0.32007669 1 32 O
0.15135931 0.08049934 0.32165288 1 33 O
0.15214014 0.58076162 0.32002726 1 34 O
0.81770835 0.08189990 0.32162812 1 35 O
0.81775951 0.58077871 0.32235042 1 36 O
0.81772684 0.41210152 0.31015570 2 37 Zn
0.81776393 0.91302503 0.30947546 2 38 Zn
0.15021146 0.41003548 0.30867452 2 39 Zn
0.15199068 0.91248389 0.30965501 2 40 Zn
0.48521927 0.41031856 0.30861032 2 41 Zn
0.48331931 0.91257557 0.30964580 2 42 Zn
0.65083910 0.16447770 0.30855482 2 43 Zn
0.65621356 0.66395065 0.30758029 2 44 Zn
0.31772069 0.16218905 0.30811309 2 45 Zn
0.31780983 0.66867207 0.30719912 2 46 Zn
0.98459434 0.16443935 0.30877934 2 47 Zn
0.97881215 0.66385520 0.30775808 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
0.31972202 0.52199683 0.39802036 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 -7.0603 D
Electric field for dipole correction = 0.000000 0.000000 0.001951 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.1674 -117980.5226 -117980.6016 0.2170 -5.0510
Dipole moment in unit cell = 0.0000 0.0000 -12.6363 D
Electric field for dipole correction = 0.000000 0.000000 0.003493 Ry/Bohr/e
siesta: 2 -117988.9847 -117978.9013 -117978.9784 1.6839 -3.1425
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: 3 -117980.0794 -117980.4614 -117980.5188 0.1879 -5.0072
Dipole moment in unit cell = 0.0000 0.0000 -7.4293 D
Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e
siesta: 4 -117980.0711 -117980.4615 -117980.5427 0.1871 -5.0174
Dipole moment in unit cell = 0.0000 0.0000 -7.3590 D
Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: 5 -117980.0545 -117980.4320 -117980.5113 0.1719 -5.0224
Dipole moment in unit cell = 0.0000 0.0000 -7.1207 D
Electric field for dipole correction = 0.000000 0.000000 0.001968 Ry/Bohr/e
siesta: 6 -117980.0307 -117980.3915 -117980.4711 0.1505 -5.0479
Dipole moment in unit cell = 0.0000 0.0000 -7.0084 D
Electric field for dipole correction = 0.000000 0.000000 0.001937 Ry/Bohr/e
siesta: 7 -117980.0246 -117980.3453 -117980.4241 0.1291 -5.0547
Dipole moment in unit cell = 0.0000 0.0000 -6.8151 D
Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e
siesta: 8 -117980.0212 -117980.1967 -117980.2774 0.0752 -5.0639
Dipole moment in unit cell = 0.0000 0.0000 -6.7580 D
Electric field for dipole correction = 0.000000 0.000000 0.001868 Ry/Bohr/e
siesta: 9 -117980.0279 -117980.1662 -117980.2508 0.0611 -5.0673
Dipole moment in unit cell = 0.0000 0.0000 -6.8434 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 10 -117980.0290 -117980.1361 -117980.2207 0.0432 -5.0569
Dipole moment in unit cell = 0.0000 0.0000 -6.8947 D
Electric field for dipole correction = 0.000000 0.000000 0.001906 Ry/Bohr/e
siesta: 11 -117980.0360 -117980.0616 -117980.1425 0.0358 -5.0452
Dipole moment in unit cell = 0.0000 0.0000 -6.9803 D
Electric field for dipole correction = 0.000000 0.000000 0.001929 Ry/Bohr/e
siesta: 12 -117980.0256 -117980.0360 -117980.1136 0.0283 -5.0347
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: 13 -117980.0181 -117980.0068 -117980.0836 0.0254 -5.0323
Dipole moment in unit cell = 0.0000 0.0000 -6.9661 D
Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e
siesta: 14 -117980.0144 -117980.0021 -117980.0800 0.0179 -5.0354
Dipole moment in unit cell = 0.0000 0.0000 -7.0077 D
Electric field for dipole correction = 0.000000 0.000000 0.001937 Ry/Bohr/e
siesta: 15 -117980.0083 -117979.9820 -117980.0601 0.0084 -5.0341
Dipole moment in unit cell = 0.0000 0.0000 -7.0288 D
Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e
siesta: 16 -117980.0062 -117979.9685 -117980.0462 0.0086 -5.0348
Dipole moment in unit cell = 0.0000 0.0000 -7.0212 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 17 -117980.0048 -117979.9663 -117980.0441 0.0057 -5.0418
Dipole moment in unit cell = 0.0000 0.0000 -7.0177 D
Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e
siesta: 18 -117980.0047 -117979.9655 -117980.0437 0.0056 -5.0424
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: 19 -117980.0041 -117979.9670 -117980.0454 0.0072 -5.0458
Dipole moment in unit cell = 0.0000 0.0000 -7.0043 D
Electric field for dipole correction = 0.000000 0.000000 0.001936 Ry/Bohr/e
siesta: 20 -117980.0040 -117979.9692 -117980.0480 0.0048 -5.0461
Dipole moment in unit cell = 0.0000 0.0000 -6.9929 D
Electric field for dipole correction = 0.000000 0.000000 0.001933 Ry/Bohr/e
siesta: 21 -117980.0032 -117979.9735 -117980.0523 0.0060 -5.0528
Dipole moment in unit cell = 0.0000 0.0000 -6.9993 D
Electric field for dipole correction = 0.000000 0.000000 0.001935 Ry/Bohr/e
siesta: 22 -117980.0033 -117979.9736 -117980.0527 0.0045 -5.0518
Dipole moment in unit cell = 0.0000 0.0000 -7.0171 D
Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e
siesta: 23 -117980.0032 -117979.9780 -117980.0568 0.0026 -5.0515
Dipole moment in unit cell = 0.0000 0.0000 -7.0234 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 24 -117980.0032 -117979.9786 -117980.0572 0.0026 -5.0507
Dipole moment in unit cell = 0.0000 0.0000 -7.0222 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 25 -117980.0031 -117979.9792 -117980.0576 0.0026 -5.0511
Dipole moment in unit cell = 0.0000 0.0000 -7.0331 D
Electric field for dipole correction = 0.000000 0.000000 0.001944 Ry/Bohr/e
siesta: 26 -117980.0029 -117979.9854 -117980.0640 0.0018 -5.0493
Dipole moment in unit cell = 0.0000 0.0000 -7.0334 D
Electric field for dipole correction = 0.000000 0.000000 0.001944 Ry/Bohr/e
siesta: 27 -117980.0028 -117979.9864 -117980.0652 0.0015 -5.0492
Dipole moment in unit cell = 0.0000 0.0000 -7.0330 D
Electric field for dipole correction = 0.000000 0.000000 0.001944 Ry/Bohr/e
siesta: 28 -117980.0029 -117979.9871 -117980.0659 0.0015 -5.0490
Dipole moment in unit cell = 0.0000 0.0000 -7.0303 D
Electric field for dipole correction = 0.000000 0.000000 0.001943 Ry/Bohr/e
siesta: 29 -117980.0028 -117979.9896 -117980.0683 0.0015 -5.0485
Dipole moment in unit cell = 0.0000 0.0000 -7.0242 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 30 -117980.0028 -117979.9917 -117980.0704 0.0012 -5.0493
Dipole moment in unit cell = 0.0000 0.0000 -7.0261 D
Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e
siesta: 31 -117980.0028 -117979.9946 -117980.0734 0.0015 -5.0485
Dipole moment in unit cell = 0.0000 0.0000 -7.0251 D
Electric field for dipole correction = 0.000000 0.000000 0.001942 Ry/Bohr/e
siesta: 32 -117980.0029 -117979.9967 -117980.0754 0.0007 -5.0479
Dipole moment in unit cell = 0.0000 0.0000 -7.0212 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 33 -117980.0028 -117979.9973 -117980.0759 0.0007 -5.0482
Dipole moment in unit cell = 0.0000 0.0000 -7.0197 D
Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e
siesta: 34 -117980.0029 -117979.9974 -117980.0760 0.0007 -5.0481
Dipole moment in unit cell = 0.0000 0.0000 -7.0202 D
Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e
siesta: 35 -117980.0029 -117979.9988 -117980.0775 0.0005 -5.0479
Dipole moment in unit cell = 0.0000 0.0000 -7.0202 D
Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e
siesta: 36 -117980.0028 -117979.9992 -117980.0778 0.0005 -5.0479
Dipole moment in unit cell = 0.0000 0.0000 -7.0198 D
Electric field for dipole correction = 0.000000 0.000000 0.001940 Ry/Bohr/e
siesta: E_KS(eV) = -117980.0008
siesta: Atomic forces (eV/Ang):
1 0.626243 -0.610133 -0.515675
2 0.342392 0.305133 0.107086
3 -0.192784 0.071769 0.021640
4 0.341960 -0.162820 -0.440618
5 0.207238 0.058996 0.021275
6 -0.339125 -0.227790 -0.421635
7 -0.017070 -0.434564 0.100121
8 -0.012961 -0.281034 -0.214416
9 0.192626 -0.124583 -0.390011
10 -0.365643 0.287950 0.100992
11 0.000300 -1.234614 0.239377
12 -0.048405 6.021534 -2.579521
13 0.252488 -0.070766 0.252083
14 0.520661 0.197952 -0.001632
15 -0.147529 -0.031163 0.282215
16 -0.512839 0.175803 0.009727
17 -0.121211 1.250419 0.212472
18 0.027424 -0.589546 -0.022457
19 -0.247807 -0.005449 0.210008
20 0.553681 0.112200 0.398781
21 0.263595 0.034694 0.200142
22 -0.491194 -0.111058 0.526564
23 -0.049773 0.006037 0.298341
24 -0.017301 0.369531 0.155903
25 0.236117 -0.047841 0.220867
26 0.024550 0.062958 0.181210
27 -0.286152 -0.069555 0.203340
28 -0.034538 0.078059 0.207085
29 0.062607 -0.100712 0.034603
30 0.001345 0.339333 0.203361
31 0.010056 0.055251 0.194786
32 0.083283 0.027937 0.296244
33 0.023017 0.042825 0.201883
34 -0.050797 0.041585 0.264412
35 -0.030331 0.023368 0.168967
36 -0.062524 -0.113820 0.241315
37 0.012797 -0.090047 0.034564
38 -0.007810 -0.060328 0.046437
39 0.218864 0.348067 -0.123765
40 -0.025291 -0.078516 -0.103538
41 -0.250969 0.286964 -0.086470
42 0.044234 -0.100497 -0.080428
43 -0.036835 0.003382 0.127120
44 -0.137682 -0.052242 -0.072827
45 -0.013185 0.236634 0.065670
46 -0.025005 -0.037538 -0.103527
47 0.049651 0.045554 0.107525
48 0.161516 -0.039971 -0.134783
49 -0.004849 -0.044937 0.520985
50 -0.004025 -0.043639 0.181430
51 0.031718 -0.029271 0.013681
52 0.073304 -0.066967 0.293750
53 -0.026799 -0.027285 -0.006969
54 -0.067992 -0.074126 0.288510
55 -0.016883 0.083404 0.384005
56 0.004923 -0.014051 0.081217
57 0.008161 0.078076 0.340000
58 -0.014550 -0.023099 0.025266
59 0.001841 0.095311 0.272552
60 0.005955 0.043671 -0.079410
61 -0.003966 0.005914 0.093303
62 0.001099 -0.036822 -0.009405
63 0.032599 -0.004701 0.070816
64 0.027168 0.008485 0.018689
65 -0.019969 -0.007395 0.081788
66 -0.021522 0.004084 0.039706
67 -0.009676 -0.055697 -0.148051
68 -0.004570 0.063630 -0.154686
69 -0.043690 -0.059859 -0.103093
70 -0.005159 0.035169 -0.057576
71 0.057047 -0.053625 -0.116460
72 0.012410 0.048329 -0.067447
73 0.000036 0.004826 -0.043791
74 -0.002255 0.009719 -0.021746
75 -0.001061 0.006016 -0.031151
76 -0.001360 0.008637 0.002377
77 0.005508 0.005312 -0.037871
78 0.008536 0.007116 -0.009981
79 0.001820 0.009982 0.016070
80 0.001199 -0.013582 0.005881
81 0.005145 0.010706 -0.001293
82 0.003093 -0.009619 0.006299
83 -0.004270 0.010101 0.007743
84 -0.002801 -0.012859 0.015734
85 -0.001475 0.033451 0.095025
86 -0.003311 0.040066 0.083757
87 -0.002961 0.037034 0.095930
88 -0.004754 0.043532 0.081460
89 0.002301 0.031099 0.100095
90 0.005079 0.039257 0.087561
91 -0.003985 -0.023345 -0.102357
92 -0.001223 -0.014504 -0.105168
93 0.001626 -0.022843 -0.101999
94 0.001887 -0.014569 -0.104727
95 0.001439 -0.026401 -0.111999
96 -0.001192 -0.009845 -0.102885
97 0.000420 0.023571 0.155190
98 0.001271 0.019266 0.159116
99 0.000477 0.023393 0.153970
100 0.001223 0.020317 0.157888
101 -0.000414 0.022388 0.154123
102 -0.000881 0.019786 0.158763
103 0.001911 -0.016270 0.015088
104 0.001929 -0.019914 0.014864
105 -0.001958 -0.015320 0.015322
106 -0.001074 -0.018500 0.012974
107 0.000410 -0.014349 0.016048
108 0.000303 -0.017803 0.016223
109 0.000686 -0.170872 -0.168651
110 0.000749 -0.168834 -0.171900
111 -0.000881 -0.169978 -0.168793
112 -0.000912 -0.168314 -0.171254
113 -0.000850 -0.168887 -0.169452
114 -0.000740 -0.169374 -0.170928
115 -0.001225 0.067986 -0.202761
116 -0.001558 0.071604 -0.203042
117 0.000614 0.067652 -0.201782
118 -0.000161 0.069858 -0.204182
119 0.000318 0.065349 -0.204226
120 -0.000136 0.071251 -0.202804
121 -0.000330 0.067597 -0.341886
122 -0.000389 0.066106 -0.338944
123 -0.000025 0.068533 -0.336707
124 0.000245 0.067157 -0.335821
125 0.000242 0.066974 -0.349846
126 0.000386 0.064787 -0.350309
127 -0.000049 -0.029951 -0.205391
128 -0.000026 -0.030593 -0.207698
129 0.000034 -0.030799 -0.210326
130 -0.000047 -0.031033 -0.209862
131 0.000029 -0.028838 -0.197090
132 0.000006 -0.028987 -0.196088
133 -0.727279 -5.637753 1.404708
----------------------------------------
Tot 0.023797 -0.109557 -0.655085
----------------------------------------
Max 6.021534
Res 0.475392 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 6.021534 constrained
Stress-tensor-Voigt (kbar): -19.24 -21.59 -9.71 0.18 1.51 0.14
(Free)E + p*V (eV/cell) -117924.3346
Target enthalpy (eV/cell) -117980.0795
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.742 1.816 -0.018 1.744 1.699 1.756 -0.096 -0.082 -0.104
0.006 0.005 0.004 0.006 0.007
2 6.759 1.847 -0.028 1.667 1.909 1.624 -0.081 -0.140 -0.070
0.007 0.006 0.004 0.006 0.007
3 6.743 1.848 -0.027 1.640 1.896 1.646 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.734 1.866 -0.031 1.623 1.863 1.665 -0.074 -0.133 -0.075
0.006 0.007 0.005 0.006 0.006
5 6.743 1.849 -0.027 1.640 1.897 1.645 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.736 1.866 -0.032 1.625 1.865 1.665 -0.074 -0.133 -0.075
0.006 0.007 0.005 0.006 0.006
7 6.757 1.843 -0.027 1.635 1.920 1.651 -0.076 -0.141 -0.077
0.007 0.006 0.003 0.006 0.006
8 6.721 1.849 -0.024 1.624 1.879 1.648 -0.073 -0.133 -0.076
0.006 0.006 0.004 0.006 0.006
9 6.714 1.813 -0.013 1.730 1.700 1.725 -0.091 -0.083 -0.094
0.006 0.004 0.004 0.006 0.006
10 6.760 1.847 -0.028 1.666 1.910 1.625 -0.080 -0.140 -0.070
0.007 0.006 0.004 0.006 0.007
11 6.759 1.850 -0.029 1.660 1.898 1.637 -0.069 -0.136 -0.082
0.006 0.006 0.004 0.006 0.007
12 6.868 1.843 -0.043 1.893 1.727 1.760 -0.149 -0.093 -0.101
0.008 0.009 0.005 0.003 0.006
25 6.795 1.859 -0.041 1.763 1.740 1.745 -0.102 -0.104 -0.097
0.007 0.007 0.006 0.007 0.006
26 6.799 1.859 -0.041 1.750 1.760 1.745 -0.099 -0.109 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.796 1.859 -0.041 1.763 1.741 1.745 -0.102 -0.105 -0.097
0.007 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.750 1.761 1.746 -0.099 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.812 1.858 -0.043 1.781 1.735 1.758 -0.108 -0.102 -0.101
0.007 0.008 0.006 0.007 0.007
30 6.802 1.858 -0.041 1.754 1.744 1.763 -0.100 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.807 1.859 -0.042 1.752 1.766 1.748 -0.100 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
32 6.821 1.861 -0.045 1.775 1.732 1.777 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.807 1.859 -0.042 1.752 1.767 1.748 -0.100 -0.111 -0.100
0.007 0.008 0.006 0.008 0.007
34 6.821 1.861 -0.046 1.776 1.733 1.777 -0.107 -0.099 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.805 1.860 -0.042 1.755 1.755 1.753 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.007
36 6.806 1.860 -0.043 1.747 1.770 1.746 -0.100 -0.111 -0.098
0.007 0.008 0.006 0.008 0.007
49 6.815 1.854 -0.041 1.762 1.755 1.762 -0.103 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.820 1.855 -0.042 1.769 1.753 1.764 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.043 1.771 1.761 1.768 -0.106 -0.104 -0.106
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 1.772 1.760 1.768 -0.107 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.819 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
55 6.818 1.856 -0.042 1.761 1.758 1.764 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.827 1.856 -0.043 1.767 1.763 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.761 1.757 1.764 -0.103 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.826 1.855 -0.043 1.766 1.762 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.822 1.856 -0.042 1.764 1.762 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.833 1.855 -0.043 1.769 1.764 1.772 -0.106 -0.107 -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 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 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 -0.042 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 11.176 0.387 0.213 1.970 1.980 1.971 1.982 1.962 0.008
0.007 0.009 0.006 0.008 0.230 0.230 0.211
14 11.145 0.326 0.250 1.954 1.973 1.964 1.975 1.952 0.010
0.009 0.011 0.009 0.011 0.233 0.235 0.234
15 11.174 0.384 0.213 1.970 1.980 1.971 1.981 1.962 0.009
0.008 0.009 0.007 0.008 0.230 0.229 0.213
16 11.146 0.326 0.250 1.954 1.973 1.964 1.975 1.952 0.010
0.009 0.011 0.009 0.011 0.233 0.235 0.234
17 11.168 0.331 0.269 1.978 1.971 1.970 1.981 1.963 0.007
0.009 0.008 0.006 0.004 0.227 0.234 0.211
18 11.159 0.354 0.240 1.958 1.983 1.969 1.974 1.965 0.008
0.005 0.009 0.009 0.009 0.198 0.233 0.244
19 11.145 0.324 0.246 1.951 1.975 1.965 1.975 1.963 0.010
0.008 0.010 0.008 0.010 0.233 0.234 0.232
20 11.168 0.332 0.275 1.975 1.978 1.966 1.972 1.978 0.004
0.007 0.009 0.008 0.005 0.214 0.225 0.221
21 11.144 0.323 0.246 1.951 1.975 1.965 1.975 1.963 0.010
0.008 0.010 0.008 0.010 0.233 0.234 0.232
22 11.172 0.335 0.272 1.975 1.977 1.966 1.972 1.978 0.004
0.007 0.009 0.008 0.005 0.216 0.226 0.221
23 11.135 0.326 0.244 1.956 1.974 1.961 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.232 0.232 0.230
24 11.158 0.330 0.248 1.964 1.974 1.967 1.976 1.947 0.010
0.009 0.010 0.008 0.010 0.234 0.234 0.237
37 11.195 0.386 0.210 1.976 1.980 1.975 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.232
38 11.175 0.353 0.227 1.973 1.979 1.972 1.979 1.973 0.006
0.005 0.008 0.005 0.006 0.232 0.225 0.231
39 11.166 0.326 0.242 1.975 1.979 1.972 1.978 1.973 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.234
40 11.184 0.362 0.224 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.168 0.328 0.241 1.975 1.979 1.972 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.234
42 11.184 0.362 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
43 11.182 0.363 0.222 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.229 0.224 0.235
44 11.174 0.331 0.242 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.232
45 11.179 0.354 0.227 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.227 0.226 0.236
46 11.157 0.310 0.250 1.975 1.978 1.972 1.979 1.975 0.006
0.005 0.006 0.005 0.005 0.232 0.229 0.230
47 11.181 0.361 0.223 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
48 11.172 0.327 0.244 1.974 1.979 1.972 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.232
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 11.171 0.325 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 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 11.160 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
65 11.167 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 11.160 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 0.226 0.232
67 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.229 0.229
68 11.177 0.342 0.232 1.975 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.230 0.231
69 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.230
70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
71 11.175 0.343 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 0.230
72 11.172 0.341 0.232 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 11.169 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 1.975 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 0.005 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 0.006 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 0.200 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 1.936 0.456 0.041 0.222 0.213 0.235 0.073 0.066 0.103
0.128 0.087 0.083 0.098 0.130
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 316 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (fractional):
0.46320318 0.44117849 0.38605158 1 1 O
0.48401678 0.91946622 0.37623738 1 2 O
0.98630437 0.17333999 0.37548204 1 3 O
0.98471750 0.67116507 0.37894898 1 4 O
0.64910037 0.17331496 0.37559838 1 5 O
0.65073949 0.67129342 0.37890834 1 6 O
0.81781735 0.42136572 0.37521081 1 7 O
0.81777500 0.92452072 0.37459949 1 8 O
0.17038997 0.44074221 0.38616293 1 9 O
0.15143158 0.91944607 0.37635996 1 10 O
0.31768693 0.16988232 0.37617428 1 11 O
0.31755364 0.65342082 0.38163557 1 12 O
0.64715650 0.34013433 0.36774757 2 13 Zn
0.65136382 0.83672601 0.36571636 2 14 Zn
0.98901594 0.34044195 0.36786456 2 15 Zn
0.98418462 0.83674213 0.36574484 2 16 Zn
0.31789748 0.32911061 0.36467215 2 17 Zn
0.31766214 0.83856479 0.36754902 2 18 Zn
0.48531855 0.08649828 0.36504524 2 19 Zn
0.49582507 0.59777847 0.36083108 2 20 Zn
0.15011484 0.08633117 0.36508314 2 21 Zn
0.13947284 0.59835871 0.36067976 2 22 Zn
0.81773110 0.09124903 0.36491013 2 23 Zn
0.81766626 0.58905368 0.36608019 2 24 Zn
0.64669357 0.33189957 0.32412827 1 25 O
0.65019677 0.82807275 0.32240434 1 26 O
0.98885191 0.33208887 0.32422383 1 27 O
0.98523388 0.82801778 0.32242959 1 28 O
0.31759713 0.33168367 0.32315876 1 29 O
0.31768465 0.82578299 0.32444468 1 30 O
0.48403529 0.08043626 0.32168444 1 31 O
0.48437599 0.58056797 0.31929831 1 32 O
0.15148990 0.08030805 0.32174486 1 33 O
0.15108118 0.58049462 0.31923413 1 34 O
0.81759546 0.08159982 0.32172418 1 35 O
0.81762766 0.58084539 0.32240414 1 36 O
0.81774391 0.41167599 0.30998509 2 37 Zn
0.81773546 0.91284650 0.30942203 2 38 Zn
0.15034598 0.40985401 0.30805768 2 39 Zn
0.15256636 0.91208414 0.30950686 2 40 Zn
0.48501168 0.41008233 0.30807265 2 41 Zn
0.48282225 0.91214171 0.30952436 2 42 Zn
0.65073473 0.16443804 0.30840089 2 43 Zn
0.65595076 0.66391841 0.30729716 2 44 Zn
0.31770877 0.16250256 0.30795996 2 45 Zn
0.31781142 0.66846109 0.30671636 2 46 Zn
0.98468412 0.16450424 0.30857805 2 47 Zn
0.97914829 0.66385140 0.30737981 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
0.31843377 0.51860547 0.39897970 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 -6.0404 D
Electric field for dipole correction = 0.000000 0.000000 0.001670 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.6689 -117979.8951 -117979.9737 0.2237 -5.0422
Dipole moment in unit cell = 0.0000 0.0000 -28.3775 D
Electric field for dipole correction = 0.000000 0.000000 0.007844 Ry/Bohr/e
siesta: 2 -118046.1313 -117977.6717 -117977.7700 1.8801 -2.5578
Dipole moment in unit cell = 0.0000 0.0000 -6.3387 D
Electric field for dipole correction = 0.000000 0.000000 0.001752 Ry/Bohr/e
siesta: 3 -117980.6180 -117979.8941 -117979.9515 0.2178 -5.0242
Dipole moment in unit cell = 0.0000 0.0000 -6.4866 D
Electric field for dipole correction = 0.000000 0.000000 0.001793 Ry/Bohr/e
siesta: 4 -117980.5903 -117979.8970 -117979.9904 0.2100 -5.0175
Dipole moment in unit cell = 0.0000 0.0000 -6.7031 D
Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e
siesta: 5 -117980.5573 -117979.9075 -117979.9960 0.1914 -5.0055
Dipole moment in unit cell = 0.0000 0.0000 -6.6888 D
Electric field for dipole correction = 0.000000 0.000000 0.001849 Ry/Bohr/e
siesta: 6 -117980.5477 -117979.9181 -117980.0000 0.1851 -5.0116
Dipole moment in unit cell = 0.0000 0.0000 -6.7793 D
Electric field for dipole correction = 0.000000 0.000000 0.001874 Ry/Bohr/e
siesta: 7 -117980.5145 -117979.9857 -117980.0671 0.1320 -5.0269
Dipole moment in unit cell = 0.0000 0.0000 -6.8602 D
Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e
siesta: 8 -117980.5100 -117980.0040 -117980.0828 0.1200 -5.0233
Dipole moment in unit cell = 0.0000 0.0000 -7.2818 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 9 -117980.5190 -117980.1174 -117980.1953 0.0474 -5.0030
Dipole moment in unit cell = 0.0000 0.0000 -7.2441 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 10 -117980.5194 -117980.1273 -117980.2044 0.0422 -5.0110
Dipole moment in unit cell = 0.0000 0.0000 -7.1449 D
Electric field for dipole correction = 0.000000 0.000000 0.001975 Ry/Bohr/e
siesta: 11 -117980.5151 -117980.1964 -117980.2722 0.0287 -5.0280
Dipole moment in unit cell = 0.0000 0.0000 -7.0145 D
Electric field for dipole correction = 0.000000 0.000000 0.001939 Ry/Bohr/e
siesta: 12 -117980.5090 -117980.2236 -117980.3004 0.0245 -5.0425
Dipole moment in unit cell = 0.0000 0.0000 -6.9474 D
Electric field for dipole correction = 0.000000 0.000000 0.001920 Ry/Bohr/e
siesta: 13 -117980.5017 -117980.2699 -117980.3483 0.0188 -5.0505
Dipole moment in unit cell = 0.0000 0.0000 -6.8935 D
Electric field for dipole correction = 0.000000 0.000000 0.001905 Ry/Bohr/e
siesta: 14 -117980.4974 -117980.3019 -117980.3823 0.0218 -5.0536
Dipole moment in unit cell = 0.0000 0.0000 -6.9423 D
Electric field for dipole correction = 0.000000 0.000000 0.001919 Ry/Bohr/e
siesta: 15 -117980.4952 -117980.3510 -117980.4327 0.0142 -5.0396
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: 16 -117980.4946 -117980.3640 -117980.4425 0.0117 -5.0396
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: 17 -117980.4944 -117980.3933 -117980.4722 0.0102 -5.0319
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: 18 -117980.4939 -117980.4012 -117980.4793 0.0074 -5.0325
Dipole moment in unit cell = 0.0000 0.0000 -6.9209 D
Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e
siesta: 19 -117980.4938 -117980.4111 -117980.4896 0.0114 -5.0291
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: 20 -117980.4929 -117980.4361 -117980.5146 0.0051 -5.0222
Dipole moment in unit cell = 0.0000 0.0000 -6.9339 D
Electric field for dipole correction = 0.000000 0.000000 0.001917 Ry/Bohr/e
siesta: 21 -117980.4929 -117980.4378 -117980.5163 0.0037 -5.0230
Dipole moment in unit cell = 0.0000 0.0000 -6.9242 D
Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 22 -117980.4928 -117980.4439 -117980.5225 0.0040 -5.0237
Dipole moment in unit cell = 0.0000 0.0000 -6.9078 D
Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e
siesta: 23 -117980.4926 -117980.4496 -117980.5284 0.0020 -5.0260
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: 24 -117980.4924 -117980.4555 -117980.5345 0.0026 -5.0276
Dipole moment in unit cell = 0.0000 0.0000 -6.9008 D
Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e
siesta: 25 -117980.4926 -117980.4569 -117980.5361 0.0013 -5.0275
Dipole moment in unit cell = 0.0000 0.0000 -6.9054 D
Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e
siesta: 26 -117980.4926 -117980.4611 -117980.5401 0.0009 -5.0273
Dipole moment in unit cell = 0.0000 0.0000 -6.9072 D
Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e
siesta: 27 -117980.4926 -117980.4649 -117980.5439 0.0011 -5.0275
Dipole moment in unit cell = 0.0000 0.0000 -6.9112 D
Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e
siesta: 28 -117980.4925 -117980.4750 -117980.5539 0.0010 -5.0270
Dipole moment in unit cell = 0.0000 0.0000 -6.9092 D
Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e
siesta: 29 -117980.4926 -117980.4777 -117980.5566 0.0008 -5.0275
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: 30 -117980.4923 -117980.4848 -117980.5637 0.0005 -5.0281
Dipole moment in unit cell = 0.0000 0.0000 -6.9168 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 31 -117980.4923 -117980.4845 -117980.5635 0.0005 -5.0280
Dipole moment in unit cell = 0.0000 0.0000 -6.9212 D
Electric field for dipole correction = 0.000000 0.000000 0.001913 Ry/Bohr/e
siesta: E_KS(eV) = -117980.4853
siesta: Atomic forces (eV/Ang):
1 0.165575 -0.327596 -0.378901
2 0.234607 0.068273 -0.129313
3 0.061055 -0.100113 0.013466
4 0.012405 0.016641 -0.522243
5 -0.066111 -0.097746 0.007917
6 -0.029771 -0.013148 -0.508172
7 -0.013362 0.118804 0.089599
8 -0.005248 -0.224930 -0.205668
9 0.230633 -0.120292 -0.337584
10 -0.235351 0.063385 -0.141436
11 0.004634 -0.523336 0.039576
12 0.002600 1.097217 -0.254338
13 0.242440 -0.089101 0.161057
14 0.107566 0.055092 0.281385
15 -0.161683 -0.059237 0.146682
16 -0.119734 0.046485 0.280903
17 -0.064962 0.282823 0.202308
18 0.007851 -0.307568 0.198766
19 -0.184042 -0.020415 0.360182
20 0.414937 -0.027449 0.006941
21 0.190927 -0.009989 0.361756
22 -0.360751 -0.177494 0.076190
23 -0.018112 -0.023554 0.334295
24 0.012413 0.187422 0.280196
25 0.112235 -0.031035 0.106399
26 0.014581 0.027677 0.091171
27 -0.132506 -0.037330 0.083675
28 -0.012307 0.043854 0.103179
29 0.024786 -0.003567 0.106660
30 -0.000913 0.134090 0.088430
31 0.008973 0.059978 0.095498
32 -0.078241 0.070114 0.848040
33 -0.004546 0.057669 0.085803
34 0.083489 0.077395 0.840348
35 -0.002122 0.065726 0.060299
36 -0.020798 -0.083264 0.146890
37 0.006926 0.002838 0.103264
38 0.000209 -0.012998 0.065385
39 0.131294 0.241836 0.113092
40 -0.107021 0.016771 0.026560
41 -0.132802 0.222896 0.124760
42 0.104968 0.002543 0.023636
43 -0.014627 0.007097 0.194850
44 -0.067567 -0.038704 0.154968
45 -0.006041 0.091517 0.130142
46 -0.023993 0.021650 0.330967
47 0.013373 0.017188 0.237006
48 0.065492 -0.036259 0.146078
49 -0.001002 -0.044953 0.487836
50 -0.001841 -0.046026 0.175833
51 0.039444 -0.042279 -0.250515
52 0.075381 -0.069445 0.271591
53 -0.037926 -0.042463 -0.248029
54 -0.072454 -0.076627 0.271284
55 -0.019793 0.091086 0.358402
56 0.018013 0.002051 -0.039535
57 0.013848 0.086886 0.308100
58 -0.023515 -0.007201 -0.124286
59 -0.000908 0.106664 0.242561
60 0.002658 0.061206 -0.321259
61 -0.008029 -0.006933 0.069704
62 -0.006127 -0.035052 -0.042163
63 0.036398 -0.011414 0.043929
64 0.038689 0.020946 -0.003810
65 -0.019738 -0.013797 0.051461
66 -0.025631 0.018807 0.010230
67 -0.003468 -0.070602 -0.208404
68 -0.001514 0.073880 -0.195587
69 -0.062421 -0.067600 -0.147711
70 -0.014862 0.044193 -0.087736
71 0.069474 -0.062000 -0.155295
72 0.019127 0.051159 -0.093532
73 0.000908 0.007131 -0.030342
74 -0.001085 0.006865 -0.008465
75 -0.002271 0.007401 -0.015974
76 -0.003117 0.005048 0.021168
77 0.005802 0.006665 -0.021133
78 0.009179 0.003234 0.011666
79 0.000775 0.012330 0.036588
80 0.000513 -0.014551 0.019595
81 0.007553 0.012185 0.017288
82 0.005163 -0.010214 0.017832
83 -0.005631 0.011776 0.024160
84 -0.004140 -0.012639 0.025144
85 -0.002750 0.031312 0.085291
86 -0.005792 0.043210 0.074358
87 -0.002365 0.034070 0.085734
88 -0.003827 0.046596 0.070471
89 0.002987 0.029381 0.091468
90 0.006643 0.042600 0.079920
91 -0.004771 -0.023609 -0.114449
92 -0.001947 -0.015835 -0.113043
93 0.000898 -0.021024 -0.110784
94 0.001173 -0.015329 -0.110507
95 0.002952 -0.026125 -0.122914
96 0.000239 -0.010980 -0.110091
97 0.000299 0.024358 0.159296
98 0.001088 0.018637 0.163423
99 0.000771 0.024124 0.157672
100 0.001779 0.019711 0.161591
101 -0.000552 0.023023 0.157569
102 -0.001214 0.019139 0.162095
103 0.002035 -0.016936 0.018724
104 0.002081 -0.020132 0.017198
105 -0.002265 -0.015837 0.019545
106 -0.001394 -0.018781 0.015535
107 0.000605 -0.014770 0.020580
108 0.000451 -0.018038 0.019044
109 0.000893 -0.170816 -0.170000
110 0.001087 -0.167898 -0.173640
111 -0.000992 -0.169853 -0.170238
112 -0.001123 -0.167308 -0.173180
113 -0.000965 -0.168922 -0.170621
114 -0.000882 -0.168642 -0.172292
115 -0.001512 0.067266 -0.204001
116 -0.001725 0.071853 -0.203718
117 0.000770 0.066921 -0.202869
118 -0.000114 0.070070 -0.204688
119 0.000444 0.064643 -0.205666
120 -0.000030 0.071672 -0.203711
121 -0.000408 0.067634 -0.342026
122 -0.000500 0.065736 -0.339090
123 0.000019 0.068511 -0.336879
124 0.000265 0.066775 -0.335958
125 0.000280 0.067027 -0.349956
126 0.000433 0.064409 -0.350426
127 -0.000053 -0.029875 -0.204880
128 -0.000042 -0.030537 -0.207199
129 0.000036 -0.030750 -0.209826
130 -0.000043 -0.030994 -0.209367
131 0.000031 -0.028752 -0.196578
132 0.000015 -0.028922 -0.195590
133 -0.374767 -1.128472 -1.013446
----------------------------------------
Tot 0.037055 -0.642889 -0.526861
----------------------------------------
Max 1.128472
Res 0.173399 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.128472 constrained
Stress-tensor-Voigt (kbar): -18.33 -18.68 -9.31 0.08 0.43 0.08
(Free)E + p*V (eV/cell) -117929.4886
Target enthalpy (eV/cell) -117980.5643
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 6.732 1.817 -0.016 1.740 1.689 1.748 -0.093 -0.080 -0.101
0.006 0.005 0.004 0.006 0.007
2 6.740 1.850 -0.027 1.662 1.895 1.618 -0.078 -0.137 -0.071
0.006 0.006 0.004 0.006 0.006
3 6.739 1.849 -0.027 1.638 1.893 1.645 -0.073 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.729 1.869 -0.032 1.625 1.854 1.663 -0.075 -0.132 -0.074
0.006 0.007 0.005 0.006 0.006
5 6.740 1.849 -0.027 1.638 1.894 1.644 -0.073 -0.137 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.731 1.868 -0.032 1.626 1.856 1.663 -0.075 -0.132 -0.074
0.006 0.007 0.005 0.006 0.006
7 6.754 1.844 -0.027 1.636 1.920 1.647 -0.078 -0.141 -0.075
0.007 0.006 0.003 0.006 0.006
8 6.723 1.850 -0.024 1.630 1.877 1.644 -0.074 -0.133 -0.075
0.006 0.006 0.004 0.006 0.006
9 6.718 1.815 -0.014 1.735 1.688 1.734 -0.091 -0.080 -0.096
0.006 0.004 0.004 0.006 0.007
10 6.740 1.850 -0.027 1.661 1.894 1.619 -0.078 -0.137 -0.071
0.006 0.006 0.004 0.006 0.006
11 6.750 1.853 -0.029 1.659 1.893 1.631 -0.070 -0.135 -0.080
0.006 0.006 0.004 0.006 0.007
12 6.787 1.829 -0.031 1.796 1.705 1.761 -0.119 -0.085 -0.098
0.008 0.008 0.004 0.003 0.006
25 6.791 1.859 -0.040 1.761 1.736 1.745 -0.102 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.041 1.754 1.757 1.747 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.791 1.859 -0.040 1.761 1.736 1.745 -0.102 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.801 1.859 -0.041 1.754 1.757 1.748 -0.101 -0.109 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.809 1.858 -0.043 1.781 1.728 1.760 -0.107 -0.100 -0.102
0.007 0.008 0.006 0.007 0.006
30 6.800 1.858 -0.041 1.756 1.741 1.761 -0.100 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.806 1.859 -0.042 1.754 1.761 1.750 -0.101 -0.110 -0.100
0.007 0.008 0.005 0.008 0.006
32 6.813 1.860 -0.044 1.770 1.734 1.771 -0.105 -0.102 -0.105
0.007 0.008 0.005 0.008 0.007
33 6.806 1.859 -0.042 1.754 1.761 1.751 -0.101 -0.110 -0.100
0.007 0.008 0.005 0.008 0.007
34 6.813 1.860 -0.044 1.770 1.733 1.771 -0.105 -0.102 -0.105
0.007 0.008 0.005 0.008 0.007
35 6.804 1.860 -0.042 1.755 1.752 1.755 -0.101 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.804 1.859 -0.042 1.747 1.764 1.750 -0.100 -0.109 -0.099
0.007 0.008 0.006 0.007 0.006
49 6.816 1.854 -0.041 1.763 1.755 1.762 -0.103 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
50 6.821 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 -0.044 1.775 1.761 1.771 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.769 1.754 1.763 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.835 1.854 -0.044 1.776 1.761 1.771 -0.108 -0.104 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.820 1.855 -0.042 1.769 1.754 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.819 1.856 -0.042 1.762 1.758 1.765 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.830 1.856 -0.044 1.768 1.764 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.819 1.856 -0.042 1.762 1.757 1.765 -0.103 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
58 6.830 1.855 -0.044 1.769 1.764 1.770 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.824 1.856 -0.043 1.764 1.761 1.767 -0.104 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.838 1.855 -0.044 1.771 1.765 1.776 -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 -0.108 -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 1.771 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 -0.106
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 1.769 -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 1.768 -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 1.760 -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 11.171 0.380 0.217 1.970 1.980 1.971 1.981 1.961 0.008
0.008 0.009 0.007 0.008 0.230 0.231 0.211
14 11.154 0.332 0.247 1.955 1.973 1.964 1.974 1.955 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.236
15 11.170 0.378 0.216 1.970 1.980 1.970 1.981 1.960 0.009
0.008 0.009 0.007 0.008 0.230 0.231 0.212
16 11.155 0.333 0.247 1.955 1.973 1.964 1.974 1.955 0.010
0.009 0.011 0.009 0.011 0.234 0.235 0.236
17 11.174 0.343 0.263 1.979 1.972 1.970 1.982 1.965 0.007
0.009 0.008 0.006 0.004 0.227 0.233 0.208
18 11.160 0.352 0.232 1.957 1.982 1.969 1.975 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.245
19 11.147 0.328 0.244 1.951 1.974 1.964 1.975 1.963 0.010
0.009 0.011 0.009 0.010 0.234 0.234 0.231
20 11.182 0.343 0.270 1.974 1.978 1.968 1.972 1.978 0.004
0.007 0.009 0.008 0.005 0.213 0.228 0.225
21 11.146 0.328 0.244 1.951 1.974 1.964 1.975 1.963 0.010
0.009 0.011 0.009 0.010 0.234 0.234 0.231
22 11.184 0.345 0.269 1.974 1.977 1.968 1.972 1.977 0.004
0.007 0.009 0.008 0.005 0.213 0.229 0.226
23 11.130 0.320 0.247 1.955 1.973 1.960 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.232 0.232 0.230
24 11.171 0.345 0.240 1.967 1.975 1.968 1.976 1.950 0.009
0.008 0.010 0.008 0.009 0.234 0.234 0.238
37 11.196 0.387 0.209 1.976 1.980 1.975 1.979 1.972 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.233
38 11.176 0.353 0.227 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 11.168 0.326 0.242 1.976 1.979 1.972 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.234
40 11.185 0.363 0.223 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
41 11.169 0.327 0.242 1.976 1.979 1.972 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.234
42 11.185 0.363 0.223 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.230
43 11.185 0.366 0.221 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
44 11.172 0.328 0.243 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.180 0.354 0.227 1.974 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.227 0.225 0.236
46 11.161 0.314 0.249 1.975 1.978 1.972 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.232 0.229 0.231
47 11.185 0.365 0.221 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.235
48 11.171 0.324 0.245 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.326 0.239 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.171 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 0.231 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 0.229 0.232
64 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 0.229 0.227 0.232
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 0.229 0.232
66 11.159 0.315 0.245 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.229 0.226 0.232
67 11.172 0.336 0.235 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.230 0.229
68 11.177 0.341 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 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 0.231 0.230 0.229
70 11.172 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 0.231
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 0.231 0.230 0.229
72 11.172 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 0.320 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
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 2.019 0.546 0.033 0.227 0.215 0.231 0.093 0.063 0.102
0.120 0.081 0.082 0.097 0.129
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0402
* Maximum dynamic memory allocated = 320 MB
siesta: ==============================
Begin CG move = 23
==============================
outcoor: Atomic coordinates (fractional):
0.46372754 0.43896006 0.38534011 1 1 O
0.48602157 0.91962427 0.37588435 1 2 O
0.98744574 0.17222116 0.37549049 1 3 O
0.98403086 0.67166785 0.37794508 1 4 O
0.64786771 0.17225393 0.37559568 1 5 O
0.65124108 0.67161688 0.37792739 1 6 O
0.81767683 0.42324218 0.37536428 1 7 O
0.81774727 0.92283822 0.37421915 1 8 O
0.17232813 0.43963476 0.38546025 1 9 O
0.14944330 0.91959429 0.37598634 1 10 O
0.31773716 0.16689993 0.37615365 1 11 O
0.31753682 0.65663785 0.38155691 1 12 O
0.64928141 0.33940224 0.36797692 2 13 Zn
0.65155725 0.83690791 0.36636499 2 14 Zn
0.98756539 0.33992235 0.36804847 2 15 Zn
0.98387740 0.83687946 0.36639441 2 16 Zn
0.31743490 0.33008294 0.36499513 2 17 Zn
0.31769496 0.83959233 0.36781016 2 18 Zn
0.48376493 0.08627329 0.36574173 2 19 Zn
0.49925839 0.59726282 0.36065926 2 20 Zn
0.15171073 0.08613880 0.36578787 2 21 Zn
0.13652367 0.59684014 0.36062218 2 22 Zn
0.81764909 0.09099167 0.36551368 2 23 Zn
0.81783076 0.59024167 0.36671939 2 24 Zn
0.64746226 0.33166792 0.32424985 1 25 O
0.65030706 0.82821770 0.32250894 1 26 O
0.98795161 0.33183320 0.32430192 1 27 O
0.98517187 0.82829269 0.32254960 1 28 O
0.31774442 0.33185996 0.32337329 1 29 O
0.31767001 0.82650984 0.32453271 1 30 O
0.48411229 0.08092016 0.32180289 1 31 O
0.48318370 0.58116450 0.32101919 1 32 O
0.15139047 0.08079252 0.32183550 1 33 O
0.15225246 0.58114983 0.32095006 1 34 O
0.81763404 0.08219210 0.32177252 1 35 O
0.81752932 0.58024833 0.32261003 1 36 O
0.81778978 0.41190328 0.31023171 2 37 Zn
0.81775101 0.91284567 0.30955149 2 38 Zn
0.15130796 0.41158217 0.30853801 2 39 Zn
0.15144716 0.91239328 0.30962127 2 40 Zn
0.48407362 0.41170887 0.30853271 2 41 Zn
0.48388694 0.91237107 0.30962109 2 42 Zn
0.65067126 0.16450555 0.30878411 2 43 Zn
0.65555035 0.66367179 0.30768051 2 44 Zn
0.31766731 0.16296968 0.30824052 2 45 Zn
0.31762283 0.66871101 0.30747548 2 46 Zn
0.98474491 0.16458903 0.30905105 2 47 Zn
0.97949660 0.66360745 0.30779563 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
0.31613002 0.51261353 0.39690892 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 -8.3631 D
Electric field for dipole correction = 0.000000 0.000000 0.002312 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0306 -117981.1928 -117981.2718 0.1126 -4.7715
Dipole moment in unit cell = 0.0000 0.0000 8.7645 D
Electric field for dipole correction = 0.000000 0.000000 -0.002423 Ry/Bohr/e
siesta: 2 -118007.6737 -117978.8239 -117978.8952 0.8981 -3.2661
Dipole moment in unit cell = 0.0000 0.0000 -7.7380 D
Electric field for dipole correction = 0.000000 0.000000 0.002139 Ry/Bohr/e
siesta: 3 -117980.9015 -117981.1761 -117981.2572 0.1022 -4.8742
Dipole moment in unit cell = 0.0000 0.0000 -7.2484 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 4 -117980.8653 -117981.1561 -117981.2285 0.0930 -4.9308
Dipole moment in unit cell = 0.0000 0.0000 -7.2578 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 5 -117980.8622 -117981.1557 -117981.2345 0.0929 -4.9316
Dipole moment in unit cell = 0.0000 0.0000 -6.7331 D
Electric field for dipole correction = 0.000000 0.000000 0.001861 Ry/Bohr/e
siesta: 6 -117980.8150 -117981.1064 -117981.1845 0.0768 -5.0076
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: 7 -117980.8110 -117981.1011 -117981.1817 0.0755 -5.0077
Dipole moment in unit cell = 0.0000 0.0000 -6.4208 D
Electric field for dipole correction = 0.000000 0.000000 0.001775 Ry/Bohr/e
siesta: 8 -117980.8066 -117980.9784 -117981.0584 0.0447 -5.0591
Dipole moment in unit cell = 0.0000 0.0000 -6.4900 D
Electric field for dipole correction = 0.000000 0.000000 0.001794 Ry/Bohr/e
siesta: 9 -117980.8000 -117980.9696 -117981.0556 0.0435 -5.0558
Dipole moment in unit cell = 0.0000 0.0000 -6.5777 D
Electric field for dipole correction = 0.000000 0.000000 0.001818 Ry/Bohr/e
siesta: 10 -117980.7899 -117980.9472 -117981.0327 0.0417 -5.0471
Dipole moment in unit cell = 0.0000 0.0000 -6.9596 D
Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e
siesta: 11 -117980.7828 -117980.8884 -117980.9741 0.0485 -4.9988
Dipole moment in unit cell = 0.0000 0.0000 -7.0763 D
Electric field for dipole correction = 0.000000 0.000000 0.001956 Ry/Bohr/e
siesta: 12 -117980.7884 -117980.7947 -117980.8768 0.0334 -4.9833
Dipole moment in unit cell = 0.0000 0.0000 -7.1579 D
Electric field for dipole correction = 0.000000 0.000000 0.001978 Ry/Bohr/e
siesta: 13 -117980.7892 -117980.7833 -117980.8637 0.0230 -4.9727
Dipole moment in unit cell = 0.0000 0.0000 -7.1494 D
Electric field for dipole correction = 0.000000 0.000000 0.001976 Ry/Bohr/e
siesta: 14 -117980.7853 -117980.7573 -117980.8382 0.0114 -4.9767
Dipole moment in unit cell = 0.0000 0.0000 -7.1130 D
Electric field for dipole correction = 0.000000 0.000000 0.001966 Ry/Bohr/e
siesta: 15 -117980.7833 -117980.7546 -117980.8349 0.0119 -4.9827
Dipole moment in unit cell = 0.0000 0.0000 -7.0051 D
Electric field for dipole correction = 0.000000 0.000000 0.001936 Ry/Bohr/e
siesta: 16 -117980.7761 -117980.7385 -117980.8189 0.0103 -5.0016
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: 17 -117980.7751 -117980.7365 -117980.8168 0.0083 -5.0116
Dipole moment in unit cell = 0.0000 0.0000 -6.9429 D
Electric field for dipole correction = 0.000000 0.000000 0.001919 Ry/Bohr/e
siesta: 18 -117980.7749 -117980.7349 -117980.8154 0.0069 -5.0119
Dipole moment in unit cell = 0.0000 0.0000 -6.9488 D
Electric field for dipole correction = 0.000000 0.000000 0.001921 Ry/Bohr/e
siesta: 19 -117980.7751 -117980.7383 -117980.8185 0.0061 -5.0105
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: 20 -117980.7748 -117980.7431 -117980.8229 0.0048 -5.0095
Dipole moment in unit cell = 0.0000 0.0000 -6.8510 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: 21 -117980.7740 -117980.7494 -117980.8292 0.0046 -5.0181
Dipole moment in unit cell = 0.0000 0.0000 -6.8777 D
Electric field for dipole correction = 0.000000 0.000000 0.001901 Ry/Bohr/e
siesta: 22 -117980.7742 -117980.7454 -117980.8263 0.0028 -5.0146
Dipole moment in unit cell = 0.0000 0.0000 -6.8492 D
Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: 23 -117980.7741 -117980.7467 -117980.8271 0.0035 -5.0177
Dipole moment in unit cell = 0.0000 0.0000 -6.8561 D
Electric field for dipole correction = 0.000000 0.000000 0.001895 Ry/Bohr/e
siesta: 24 -117980.7741 -117980.7494 -117980.8302 0.0029 -5.0165
Dipole moment in unit cell = 0.0000 0.0000 -6.8417 D
Electric field for dipole correction = 0.000000 0.000000 0.001891 Ry/Bohr/e
siesta: 25 -117980.7740 -117980.7544 -117980.8351 0.0041 -5.0174
Dipole moment in unit cell = 0.0000 0.0000 -6.8367 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 26 -117980.7741 -117980.7542 -117980.8350 0.0039 -5.0179
Dipole moment in unit cell = 0.0000 0.0000 -6.8312 D
Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e
siesta: 27 -117980.7739 -117980.7535 -117980.8344 0.0033 -5.0184
Dipole moment in unit cell = 0.0000 0.0000 -6.8457 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 28 -117980.7739 -117980.7641 -117980.8452 0.0025 -5.0142
Dipole moment in unit cell = 0.0000 0.0000 -6.8275 D
Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e
siesta: 29 -117980.7739 -117980.7659 -117980.8468 0.0023 -5.0163
Dipole moment in unit cell = 0.0000 0.0000 -6.8177 D
Electric field for dipole correction = 0.000000 0.000000 0.001884 Ry/Bohr/e
siesta: 30 -117980.7738 -117980.7706 -117980.8517 0.0026 -5.0181
Dipole moment in unit cell = 0.0000 0.0000 -6.8439 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 31 -117980.7738 -117980.7712 -117980.8525 0.0009 -5.0151
Dipole moment in unit cell = 0.0000 0.0000 -6.8312 D
Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e
siesta: 32 -117980.7736 -117980.7736 -117980.8546 0.0010 -5.0163
Dipole moment in unit cell = 0.0000 0.0000 -6.8286 D
Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e
siesta: 33 -117980.7737 -117980.7742 -117980.8553 0.0011 -5.0166
Dipole moment in unit cell = 0.0000 0.0000 -6.8286 D
Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e
siesta: 34 -117980.7736 -117980.7746 -117980.8558 0.0008 -5.0171
Dipole moment in unit cell = 0.0000 0.0000 -6.8337 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 35 -117980.7735 -117980.7730 -117980.8543 0.0007 -5.0175
Dipole moment in unit cell = 0.0000 0.0000 -6.8348 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 36 -117980.7735 -117980.7726 -117980.8539 0.0008 -5.0176
Dipole moment in unit cell = 0.0000 0.0000 -6.8336 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 37 -117980.7735 -117980.7737 -117980.8550 0.0006 -5.0181
Dipole moment in unit cell = 0.0000 0.0000 -6.8373 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 38 -117980.7735 -117980.7735 -117980.8548 0.0004 -5.0180
Dipole moment in unit cell = 0.0000 0.0000 -6.8369 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: E_KS(eV) = -117980.7735
siesta: Atomic forces (eV/Ang):
1 0.323149 -0.336017 -0.382344
2 -0.116072 0.017742 0.056937
3 -0.075285 0.087627 0.075119
4 -0.000899 0.012170 -0.010694
5 0.095414 0.020650 0.078634
6 0.109566 0.073042 0.025277
7 0.091412 -0.130913 0.192899
8 -0.007899 0.095426 -0.037456
9 -0.955453 -0.702662 -0.544121
10 0.106663 0.009223 0.045087
11 -0.014346 0.373200 0.118667
12 -0.006470 -0.208885 0.036095
13 0.183244 -0.120436 -0.017745
14 0.104003 0.034643 -0.063907
15 -0.327773 -0.177160 -0.025344
16 -0.085983 0.047098 -0.053844
17 0.097194 -0.939833 -0.206503
18 -0.003972 -0.466661 0.082478
19 0.206891 -0.074668 -0.091729
20 -0.044897 0.078214 0.611375
21 -0.209632 -0.074316 -0.104942
22 -0.057420 0.282860 0.543748
23 -0.006278 -0.124374 0.094957
24 -0.039944 -0.023625 0.134511
25 -0.050874 0.097673 0.083252
26 0.031023 -0.026657 0.114482
27 0.067462 0.116402 0.107820
28 -0.038556 -0.030273 0.119771
29 -0.015433 0.010927 0.179565
30 0.000312 0.239482 0.080649
31 -0.039912 0.003741 0.143812
32 -0.002937 -0.060469 -0.253776
33 0.052389 0.008129 0.155557
34 -0.017895 -0.078194 -0.206308
35 -0.017801 -0.045400 0.171123
36 -0.009519 0.020419 0.121874
37 -0.022521 -0.050147 0.044997
38 -0.001970 0.046009 0.027820
39 -0.131598 0.034856 0.058650
40 0.068082 0.014900 -0.010976
41 0.147559 0.011404 0.087881
42 -0.058969 0.023315 0.003040
43 -0.008527 0.014558 0.095227
44 -0.111572 -0.020091 -0.042941
45 0.011315 -0.011727 0.096432
46 0.024577 0.049416 -0.137110
47 0.010069 0.019004 0.023220
48 0.101374 0.002450 -0.043940
49 -0.001683 -0.028844 0.523691
50 -0.003027 -0.059915 0.202485
51 0.046444 0.008055 0.027081
52 0.070255 -0.079201 0.287825
53 -0.043842 0.006666 0.021088
54 -0.066008 -0.084678 0.284248
55 -0.026387 0.086238 0.415653
56 -0.015213 -0.029716 0.150267
57 0.018400 0.083008 0.382666
58 0.009525 -0.040256 0.084720
59 0.001183 0.113778 0.305085
60 0.001943 0.008865 0.094156
61 -0.003189 0.022009 0.119776
62 -0.005505 -0.054186 -0.003728
63 0.044661 0.008947 0.087595
64 0.033667 0.024667 -0.016709
65 -0.033037 0.007769 0.097971
66 -0.021925 0.021705 -0.004422
67 -0.004818 -0.093532 -0.174277
68 -0.002976 0.079735 -0.149170
69 -0.076249 -0.094800 -0.093890
70 -0.013316 0.054377 -0.060378
71 0.084762 -0.084253 -0.103588
72 0.019113 0.061289 -0.067376
73 0.000112 0.001940 -0.053384
74 -0.001301 0.013382 -0.017009
75 -0.004059 0.003796 -0.036089
76 -0.003415 0.007443 0.012190
77 0.008454 0.002802 -0.042820
78 0.009583 0.005771 0.001986
79 0.001091 0.016023 0.027345
80 0.000882 -0.018100 0.012027
81 0.011317 0.017387 -0.000100
82 0.004581 -0.014504 0.009367
83 -0.009637 0.016261 0.008334
84 -0.003869 -0.016903 0.017090
85 -0.003302 0.030114 0.100264
86 -0.005698 0.042876 0.079043
87 -0.002860 0.031191 0.096712
88 -0.004138 0.046149 0.076303
89 0.004041 0.027864 0.105087
90 0.006844 0.042232 0.084356
91 -0.007023 -0.026264 -0.108266
92 -0.002334 -0.010869 -0.106069
93 0.001438 -0.024789 -0.101843
94 0.001348 -0.010099 -0.103685
95 0.004644 -0.028805 -0.117102
96 0.000446 -0.006460 -0.103513
97 0.000392 0.024868 0.155214
98 0.001135 0.018719 0.161419
99 0.000831 0.024159 0.153079
100 0.001838 0.019732 0.159322
101 -0.000719 0.023118 0.153195
102 -0.001353 0.019125 0.159949
103 0.001949 -0.015908 0.015781
104 0.002020 -0.020852 0.014328
105 -0.002537 -0.014873 0.016704
106 -0.001451 -0.019304 0.013011
107 0.000997 -0.013802 0.017563
108 0.000542 -0.018656 0.016372
109 0.000980 -0.170813 -0.168221
110 0.001126 -0.168683 -0.172975
111 -0.001143 -0.169889 -0.168360
112 -0.001223 -0.168155 -0.172457
113 -0.000882 -0.168939 -0.168731
114 -0.000821 -0.169402 -0.171593
115 -0.001515 0.067168 -0.202784
116 -0.001821 0.072242 -0.203190
117 0.000858 0.066845 -0.201771
118 0.000047 0.070473 -0.204213
119 0.000366 0.064595 -0.204845
120 -0.000084 0.072004 -0.203283
121 -0.000429 0.067814 -0.342056
122 -0.000508 0.065851 -0.338835
123 -0.000005 0.068725 -0.336964
124 0.000256 0.066862 -0.335781
125 0.000305 0.067185 -0.349998
126 0.000453 0.064530 -0.350207
127 -0.000050 -0.029902 -0.205430
128 -0.000044 -0.030620 -0.207680
129 0.000034 -0.030776 -0.210372
130 -0.000045 -0.031086 -0.209846
131 0.000028 -0.028786 -0.197129
132 0.000017 -0.029011 -0.196072
133 0.651956 1.114833 -0.218258
----------------------------------------
Tot 0.022716 -1.012370 -0.876845
----------------------------------------
Max 1.114833
Res 0.158575 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.114833 constrained
Stress-tensor-Voigt (kbar): -20.06 -19.28 -9.63 -0.17 -0.49 -0.14
(Free)E + p*V (eV/cell) -117926.8541
Target enthalpy (eV/cell) -117980.8548
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 1.819 -0.019 1.742 1.708 1.746 -0.093 -0.082 -0.104
0.007 0.004 0.004 0.007 0.007
2 6.751 1.847 -0.027 1.665 1.904 1.624 -0.079 -0.139 -0.073
0.007 0.006 0.004 0.006 0.007
3 6.746 1.847 -0.027 1.639 1.903 1.646 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.755 1.860 -0.032 1.636 1.880 1.668 -0.077 -0.136 -0.075
0.006 0.007 0.005 0.006 0.006
5 6.746 1.848 -0.027 1.639 1.902 1.646 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.755 1.860 -0.032 1.636 1.880 1.668 -0.077 -0.135 -0.075
0.006 0.007 0.005 0.006 0.006
7 6.762 1.842 -0.027 1.642 1.926 1.648 -0.078 -0.142 -0.076
0.007 0.006 0.003 0.006 0.006
8 6.736 1.847 -0.025 1.636 1.893 1.643 -0.076 -0.135 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.765 1.821 -0.022 1.750 1.710 1.766 -0.097 -0.083 -0.111
0.007 0.005 0.004 0.007 0.007
10 6.751 1.847 -0.027 1.665 1.904 1.623 -0.079 -0.139 -0.073
0.007 0.006 0.004 0.006 0.007
11 6.762 1.849 -0.030 1.663 1.907 1.634 -0.075 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
12 6.750 1.818 -0.021 1.741 1.711 1.751 -0.103 -0.082 -0.094
0.008 0.008 0.004 0.003 0.006
25 6.790 1.858 -0.040 1.759 1.737 1.746 -0.101 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.798 1.859 -0.041 1.750 1.758 1.745 -0.099 -0.109 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.791 1.858 -0.040 1.759 1.737 1.746 -0.102 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.750 1.758 1.745 -0.099 -0.109 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.811 1.858 -0.043 1.780 1.731 1.761 -0.107 -0.101 -0.102
0.007 0.008 0.006 0.007 0.007
30 6.799 1.858 -0.041 1.754 1.742 1.760 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.802 1.859 -0.041 1.751 1.761 1.746 -0.100 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.826 1.860 -0.046 1.778 1.733 1.780 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.042 1.751 1.762 1.746 -0.100 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
34 6.826 1.861 -0.046 1.778 1.733 1.781 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.753 1.755 1.750 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.802 1.860 -0.042 1.745 1.768 1.745 -0.099 -0.110 -0.098
0.007 0.008 0.006 0.007 0.006
49 6.814 1.855 -0.041 1.761 1.755 1.761 -0.103 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.819 1.855 -0.041 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 1.773 1.758 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 1.753 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.773 1.758 1.770 -0.107 -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 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.816 1.856 -0.041 1.759 1.758 1.763 -0.102 -0.108 -0.103
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 6.815 1.855 -0.041 1.759 1.757 1.762 -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 6.821 1.856 -0.042 1.762 1.761 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.768 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 1.770 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 1.764 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 -0.042 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 1.765 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 11.169 0.378 0.217 1.970 1.980 1.971 1.982 1.961 0.008
0.007 0.009 0.006 0.008 0.230 0.231 0.209
14 11.135 0.316 0.255 1.952 1.974 1.962 1.974 1.952 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.234
15 11.172 0.382 0.215 1.971 1.980 1.971 1.982 1.962 0.008
0.007 0.009 0.006 0.008 0.230 0.231 0.209
16 11.135 0.316 0.255 1.951 1.974 1.962 1.974 1.952 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.233
17 11.162 0.328 0.272 1.979 1.972 1.970 1.982 1.966 0.007
0.008 0.008 0.006 0.005 0.223 0.231 0.205
18 11.154 0.352 0.230 1.958 1.982 1.968 1.975 1.968 0.008
0.006 0.010 0.008 0.009 0.205 0.231 0.242
19 11.136 0.317 0.250 1.949 1.974 1.963 1.975 1.961 0.010
0.009 0.011 0.009 0.011 0.233 0.235 0.230
20 11.154 0.308 0.288 1.972 1.977 1.965 1.971 1.977 0.004
0.007 0.008 0.008 0.005 0.211 0.227 0.225
21 11.137 0.317 0.250 1.949 1.974 1.963 1.975 1.961 0.010
0.008 0.011 0.009 0.010 0.233 0.236 0.230
22 11.154 0.306 0.289 1.972 1.977 1.965 1.972 1.977 0.004
0.007 0.008 0.008 0.005 0.210 0.227 0.225
23 11.133 0.327 0.243 1.955 1.975 1.961 1.975 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.229
24 11.155 0.326 0.248 1.965 1.976 1.967 1.976 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.235
37 11.194 0.385 0.211 1.976 1.979 1.975 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.234
38 11.176 0.355 0.226 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 11.175 0.339 0.235 1.976 1.979 1.972 1.978 1.975 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.234
40 11.184 0.364 0.222 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.230
41 11.175 0.339 0.235 1.976 1.979 1.972 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.234
42 11.184 0.364 0.222 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.230
43 11.183 0.365 0.221 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 11.179 0.339 0.238 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.232
45 11.179 0.357 0.225 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.226 0.225 0.236
46 11.165 0.325 0.242 1.976 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.233 0.228 0.229
47 11.182 0.364 0.222 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
48 11.177 0.337 0.239 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 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 11.171 0.325 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.232
63 11.167 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 0.228 0.232
64 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 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 0.232
66 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
67 11.172 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 0.229 0.228
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 0.229 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 11.175 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 0.229 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 0.006 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.372 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 0.229 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 2.034 0.513 0.035 0.223 0.224 0.223 0.106 0.071 0.098
0.127 0.090 0.081 0.104 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 326 MB
siesta: ==============================
Begin CG move = 24
==============================
outcoor: Atomic coordinates (fractional):
0.46364348 0.43931570 0.38545417 1 1 O
0.48570018 0.91959893 0.37594095 1 2 O
0.98726277 0.17240052 0.37548913 1 3 O
0.98414093 0.67158725 0.37810601 1 4 O
0.64806532 0.17242402 0.37559611 1 5 O
0.65116067 0.67156503 0.37808465 1 6 O
0.81769935 0.42294136 0.37533968 1 7 O
0.81775172 0.92310794 0.37428012 1 8 O
0.17201742 0.43981230 0.38557290 1 9 O
0.14976205 0.91957053 0.37604624 1 10 O
0.31772911 0.16737805 0.37615696 1 11 O
0.31753952 0.65612212 0.38156952 1 12 O
0.64894076 0.33951961 0.36794016 2 13 Zn
0.65152624 0.83687875 0.36626101 2 14 Zn
0.98779793 0.34000565 0.36801899 2 15 Zn
0.98392666 0.83685744 0.36629028 2 16 Zn
0.31750906 0.32992706 0.36494335 2 17 Zn
0.31768970 0.83942760 0.36776830 2 18 Zn
0.48401400 0.08630936 0.36563008 2 19 Zn
0.49870799 0.59734548 0.36068681 2 20 Zn
0.15145489 0.08616964 0.36567489 2 21 Zn
0.13699645 0.59708358 0.36063141 2 22 Zn
0.81766224 0.09103293 0.36541692 2 23 Zn
0.81780439 0.59005122 0.36661692 2 24 Zn
0.64733903 0.33170506 0.32423036 1 25 O
0.65028938 0.82819446 0.32249217 1 26 O
0.98809594 0.33187418 0.32428940 1 27 O
0.98518181 0.82824862 0.32253036 1 28 O
0.31772081 0.33183170 0.32333890 1 29 O
0.31767236 0.82639332 0.32451860 1 30 O
0.48409995 0.08084259 0.32178390 1 31 O
0.48337484 0.58106887 0.32074331 1 32 O
0.15140641 0.08071486 0.32182097 1 33 O
0.15206469 0.58104479 0.32067498 1 34 O
0.81762785 0.08209715 0.32176477 1 35 O
0.81754509 0.58034405 0.32257702 1 36 O
0.81778242 0.41186684 0.31019218 2 37 Zn
0.81774852 0.91284580 0.30953074 2 38 Zn
0.15115374 0.41130513 0.30846101 2 39 Zn
0.15162658 0.91234372 0.30960293 2 40 Zn
0.48422400 0.41144811 0.30845896 2 41 Zn
0.48371626 0.91233430 0.30960558 2 42 Zn
0.65068144 0.16449473 0.30872267 2 43 Zn
0.65561454 0.66371133 0.30761906 2 44 Zn
0.31767396 0.16289480 0.30819554 2 45 Zn
0.31765306 0.66867094 0.30735378 2 46 Zn
0.98473516 0.16457544 0.30897522 2 47 Zn
0.97944077 0.66364656 0.30772897 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
0.31649934 0.51357410 0.39724089 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 -6.5552 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 -117980.7942 -117980.6913 -117980.7726 0.0224 -5.0507
Dipole moment in unit cell = 0.0000 0.0000 -17.6771 D
Electric field for dipole correction = 0.000000 0.000000 0.004886 Ry/Bohr/e
siesta: 2 -117987.8453 -117980.1020 -117980.1900 1.5205 -3.1866
Dipole moment in unit cell = 0.0000 0.0000 -6.7669 D
Electric field for dipole correction = 0.000000 0.000000 0.001870 Ry/Bohr/e
siesta: 3 -117980.7856 -117980.6892 -117980.7560 0.0217 -5.0320
Dipole moment in unit cell = 0.0000 0.0000 -6.8197 D
Electric field for dipole correction = 0.000000 0.000000 0.001885 Ry/Bohr/e
siesta: 4 -117980.7854 -117980.6894 -117980.7731 0.0213 -5.0265
Dipole moment in unit cell = 0.0000 0.0000 -6.8648 D
Electric field for dipole correction = 0.000000 0.000000 0.001897 Ry/Bohr/e
siesta: 5 -117980.7852 -117980.6919 -117980.7745 0.0204 -5.0212
Dipole moment in unit cell = 0.0000 0.0000 -6.8252 D
Electric field for dipole correction = 0.000000 0.000000 0.001887 Ry/Bohr/e
siesta: 6 -117980.7845 -117980.6978 -117980.7792 0.0193 -5.0248
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: 7 -117980.7841 -117980.7169 -117980.7987 0.0148 -5.0169
Dipole moment in unit cell = 0.0000 0.0000 -6.9405 D
Electric field for dipole correction = 0.000000 0.000000 0.001918 Ry/Bohr/e
siesta: 8 -117980.7847 -117980.7319 -117980.8125 0.0110 -5.0101
Dipole moment in unit cell = 0.0000 0.0000 -6.8864 D
Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e
siesta: 9 -117980.7848 -117980.7514 -117980.8312 0.0067 -5.0163
Dipole moment in unit cell = 0.0000 0.0000 -6.8611 D
Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e
siesta: 10 -117980.7845 -117980.7572 -117980.8373 0.0055 -5.0192
Dipole moment in unit cell = 0.0000 0.0000 -6.8233 D
Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e
siesta: 11 -117980.7841 -117980.7690 -117980.8496 0.0030 -5.0239
Dipole moment in unit cell = 0.0000 0.0000 -6.8233 D
Electric field for dipole correction = 0.000000 0.000000 0.001886 Ry/Bohr/e
siesta: 12 -117980.7841 -117980.7713 -117980.8526 0.0026 -5.0237
Dipole moment in unit cell = 0.0000 0.0000 -6.8340 D
Electric field for dipole correction = 0.000000 0.000000 0.001889 Ry/Bohr/e
siesta: 13 -117980.7839 -117980.7824 -117980.8636 0.0017 -5.0204
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: 14 -117980.7838 -117980.7825 -117980.8634 0.0014 -5.0202
Dipole moment in unit cell = 0.0000 0.0000 -6.8511 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: 15 -117980.7837 -117980.7833 -117980.8642 0.0009 -5.0185
Dipole moment in unit cell = 0.0000 0.0000 -6.8550 D
Electric field for dipole correction = 0.000000 0.000000 0.001895 Ry/Bohr/e
siesta: 16 -117980.7838 -117980.7835 -117980.8643 0.0007 -5.0181
Dipole moment in unit cell = 0.0000 0.0000 -6.8531 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: 17 -117980.7836 -117980.7836 -117980.8644 0.0005 -5.0187
Dipole moment in unit cell = 0.0000 0.0000 -6.8484 D
Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: 18 -117980.7836 -117980.7834 -117980.8642 0.0005 -5.0195
Dipole moment in unit cell = 0.0000 0.0000 -6.8529 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: 19 -117980.7836 -117980.7837 -117980.8646 0.0002 -5.0196
Dipole moment in unit cell = 0.0000 0.0000 -6.8511 D
Electric field for dipole correction = 0.000000 0.000000 0.001894 Ry/Bohr/e
siesta: E_KS(eV) = -117980.7838
siesta: Atomic forces (eV/Ang):
1 0.295757 -0.334733 -0.381048
2 -0.057592 0.024851 0.027360
3 -0.053237 0.056459 0.065847
4 0.002206 0.010574 -0.096902
5 0.069520 0.000645 0.067998
6 0.083863 0.055609 -0.064613
7 0.074908 -0.092796 0.176662
8 -0.007393 0.041315 -0.065928
9 -0.721238 -0.590756 -0.495789
10 0.049927 0.016296 0.014394
11 -0.010831 0.233789 0.101492
12 -0.003331 -0.025661 0.000638
13 0.206577 -0.119691 0.007988
14 0.107085 0.038723 -0.046308
15 -0.310856 -0.159104 -0.001349
16 -0.093724 0.048456 -0.037568
17 0.077155 -0.739124 -0.127024
18 -0.003203 -0.445297 0.102798
19 0.139656 -0.064437 -0.010897
20 -0.008415 0.064067 0.494039
21 -0.138319 -0.066910 -0.021094
22 -0.065346 0.205427 0.442768
23 -0.009777 -0.106919 0.146302
24 -0.032125 0.004400 0.138122
25 -0.025535 0.077190 0.085542
26 0.028267 -0.017650 0.112434
27 0.035874 0.092071 0.102309
28 -0.034044 -0.018102 0.118314
29 -0.009103 0.008172 0.167754
30 0.000133 0.223093 0.081697
31 -0.031353 0.012897 0.138025
32 -0.007874 -0.036554 -0.064397
33 0.042542 0.016228 0.145938
34 -0.007238 -0.050173 -0.030961
35 -0.015250 -0.027803 0.154469
36 -0.010930 0.003272 0.126573
37 -0.019096 -0.039394 0.046459
38 -0.001777 0.037624 0.032066
39 -0.090173 0.073886 0.067092
40 0.042053 0.012346 -0.005540
41 0.095776 0.049021 0.096257
42 -0.030669 0.017700 0.006895
43 -0.008530 0.018073 0.119217
44 -0.099427 -0.026513 -0.022062
45 0.007016 0.001489 0.113812
46 0.015678 0.050144 -0.061237
47 0.010529 0.018622 0.055545
48 0.094494 -0.005587 -0.026171
49 -0.001573 -0.031056 0.519391
50 -0.002869 -0.058048 0.199093
51 0.045170 0.000254 -0.013964
52 0.071138 -0.077968 0.286128
53 -0.042740 -0.000889 -0.018723
54 -0.067036 -0.083699 0.283114
55 -0.025370 0.086816 0.408462
56 -0.010163 -0.024964 0.122312
57 0.017675 0.083437 0.373013
58 0.004486 -0.035195 0.054054
59 0.000880 0.112537 0.296441
60 0.002107 0.016727 0.035286
61 -0.003926 0.017709 0.110911
62 -0.005584 -0.051184 -0.010881
63 0.043449 0.005879 0.079486
64 0.034400 0.023969 -0.016196
65 -0.031082 0.004516 0.089465
66 -0.022456 0.021127 -0.003608
67 -0.004607 -0.090041 -0.180882
68 -0.002749 0.078660 -0.157572
69 -0.074059 -0.090612 -0.103664
70 -0.013567 0.052960 -0.066079
71 0.082353 -0.080860 -0.112964
72 0.019132 0.059904 -0.072910
73 0.000236 0.002683 -0.048612
74 -0.001258 0.012440 -0.014279
75 -0.003770 0.004285 -0.031770
76 -0.003441 0.007176 0.014998
77 0.008073 0.003311 -0.038247
78 0.009565 0.005459 0.004897
79 0.001069 0.015542 0.030017
80 0.000822 -0.017714 0.014546
81 0.010723 0.016628 0.003786
82 0.004673 -0.014007 0.012014
83 -0.008997 0.015622 0.011994
84 -0.003937 -0.016403 0.019681
85 -0.003215 0.030332 0.097107
86 -0.005710 0.042854 0.077389
87 -0.002784 0.031684 0.094191
88 -0.004096 0.046164 0.074492
89 0.003873 0.028132 0.102137
90 0.006807 0.042221 0.082736
91 -0.006684 -0.025918 -0.110021
92 -0.002265 -0.011463 -0.108020
93 0.001360 -0.024306 -0.104056
94 0.001326 -0.010752 -0.105610
95 0.004385 -0.028468 -0.118803
96 0.000406 -0.006988 -0.105400
97 0.000384 0.024786 0.156247
98 0.001128 0.018710 0.162184
99 0.000827 0.024158 0.154198
100 0.001814 0.019737 0.160129
101 -0.000687 0.023094 0.154248
102 -0.001354 0.019143 0.160755
103 0.001963 -0.016115 0.016588
104 0.002020 -0.020838 0.015177
105 -0.002507 -0.015069 0.017506
106 -0.001414 -0.019343 0.013798
107 0.000928 -0.013982 0.018391
108 0.000547 -0.018666 0.017196
109 0.000971 -0.170697 -0.168519
110 0.001135 -0.168462 -0.173130
111 -0.001131 -0.169766 -0.168670
112 -0.001215 -0.167928 -0.172615
113 -0.000892 -0.168814 -0.169054
114 -0.000831 -0.169189 -0.171751
115 -0.001523 0.067178 -0.202931
116 -0.001810 0.072197 -0.203249
117 0.000851 0.066847 -0.201902
118 0.000030 0.070423 -0.204264
119 0.000381 0.064588 -0.204934
120 -0.000072 0.071967 -0.203331
121 -0.000425 0.067765 -0.341920
122 -0.000497 0.065809 -0.338752
123 -0.000004 0.068686 -0.336806
124 0.000238 0.066830 -0.335662
125 0.000307 0.067158 -0.349852
126 0.000469 0.064481 -0.350095
127 -0.000051 -0.029914 -0.205458
128 -0.000044 -0.030621 -0.207717
129 0.000034 -0.030786 -0.210399
130 -0.000045 -0.031083 -0.209884
131 0.000028 -0.028798 -0.197156
132 0.000017 -0.029012 -0.196110
133 0.442753 0.726753 -0.376072
----------------------------------------
Tot 0.035127 -0.995050 -0.901013
----------------------------------------
Max 0.739124
Res 0.136579 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.739124 constrained
Stress-tensor-Voigt (kbar): -19.74 -19.16 -9.50 -0.12 -0.34 -0.10
(Free)E + p*V (eV/cell) -117927.4801
Target enthalpy (eV/cell) -117980.8647
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 1.742 1.705 1.746 -0.093 -0.082 -0.104
0.007 0.004 0.004 0.007 0.007
2 6.750 1.847 -0.027 1.665 1.903 1.623 -0.079 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.745 1.847 -0.027 1.639 1.902 1.646 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.751 1.861 -0.032 1.635 1.876 1.667 -0.077 -0.135 -0.075
0.006 0.007 0.005 0.006 0.006
5 6.745 1.848 -0.027 1.639 1.901 1.646 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.751 1.861 -0.032 1.635 1.876 1.667 -0.077 -0.135 -0.075
0.006 0.007 0.005 0.006 0.006
7 6.761 1.842 -0.027 1.641 1.925 1.648 -0.078 -0.142 -0.076
0.007 0.006 0.003 0.006 0.006
8 6.734 1.847 -0.025 1.635 1.891 1.643 -0.076 -0.135 -0.075
0.006 0.006 0.004 0.006 0.007
9 6.757 1.820 -0.021 1.747 1.707 1.761 -0.096 -0.082 -0.108
0.007 0.005 0.004 0.007 0.007
10 6.749 1.847 -0.027 1.665 1.902 1.623 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.760 1.850 -0.030 1.662 1.904 1.633 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
12 6.756 1.820 -0.022 1.751 1.709 1.752 -0.106 -0.082 -0.095
0.008 0.008 0.004 0.003 0.006
25 6.791 1.859 -0.040 1.759 1.736 1.746 -0.102 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.798 1.859 -0.041 1.751 1.758 1.745 -0.100 -0.109 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.791 1.859 -0.040 1.759 1.737 1.746 -0.102 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.751 1.758 1.745 -0.100 -0.109 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.811 1.858 -0.043 1.780 1.731 1.761 -0.107 -0.101 -0.102
0.007 0.008 0.006 0.007 0.007
30 6.799 1.858 -0.041 1.755 1.742 1.760 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.803 1.859 -0.042 1.752 1.761 1.747 -0.100 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.824 1.860 -0.046 1.777 1.733 1.779 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.042 1.752 1.762 1.747 -0.100 -0.110 -0.099
0.007 0.008 0.006 0.008 0.007
34 6.823 1.861 -0.046 1.777 1.733 1.779 -0.108 -0.099 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.754 1.754 1.751 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
36 6.803 1.860 -0.042 1.745 1.767 1.746 -0.099 -0.110 -0.098
0.007 0.008 0.006 0.007 0.006
49 6.815 1.855 -0.041 1.762 1.755 1.761 -0.103 -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 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.831 1.854 -0.043 1.773 1.759 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 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.774 1.759 1.770 -0.107 -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 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.816 1.856 -0.042 1.760 1.758 1.763 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.827 1.856 -0.043 1.767 1.762 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.815 1.855 -0.041 1.759 1.757 1.763 -0.102 -0.108 -0.103
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 6.822 1.856 -0.042 1.763 1.761 1.765 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.043 1.769 1.762 1.772 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 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 -0.042 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 1.748 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 11.169 0.378 0.217 1.970 1.980 1.971 1.982 1.961 0.008
0.007 0.009 0.006 0.008 0.230 0.231 0.210
14 11.138 0.318 0.253 1.952 1.974 1.963 1.974 1.952 0.010
0.009 0.011 0.009 0.011 0.232 0.235 0.234
15 11.172 0.381 0.215 1.971 1.980 1.971 1.982 1.962 0.008
0.007 0.009 0.006 0.008 0.230 0.231 0.210
16 11.138 0.318 0.253 1.952 1.974 1.963 1.974 1.952 0.010
0.009 0.011 0.009 0.011 0.232 0.235 0.234
17 11.164 0.331 0.270 1.979 1.972 1.970 1.982 1.966 0.007
0.008 0.008 0.006 0.005 0.224 0.231 0.206
18 11.155 0.352 0.230 1.958 1.982 1.968 1.975 1.968 0.008
0.006 0.010 0.008 0.009 0.205 0.232 0.242
19 11.138 0.318 0.249 1.950 1.974 1.963 1.975 1.961 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.230
20 11.159 0.313 0.285 1.972 1.977 1.966 1.971 1.977 0.004
0.007 0.009 0.008 0.005 0.211 0.228 0.225
21 11.138 0.319 0.249 1.950 1.974 1.963 1.975 1.961 0.010
0.008 0.011 0.009 0.010 0.233 0.235 0.230
22 11.159 0.312 0.286 1.973 1.977 1.966 1.972 1.977 0.004
0.007 0.008 0.008 0.005 0.210 0.227 0.225
23 11.132 0.326 0.244 1.955 1.975 1.961 1.975 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.232 0.229
24 11.157 0.329 0.247 1.965 1.976 1.968 1.976 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.236
37 11.195 0.385 0.210 1.976 1.979 1.975 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.230 0.224 0.234
38 11.176 0.355 0.226 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 11.174 0.337 0.236 1.976 1.979 1.972 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.234
40 11.184 0.364 0.222 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.230
41 11.174 0.337 0.236 1.976 1.979 1.972 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.230 0.234
42 11.184 0.364 0.222 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.230
43 11.184 0.365 0.221 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 11.178 0.337 0.239 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.232
45 11.179 0.356 0.226 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.226 0.225 0.236
46 11.164 0.323 0.243 1.975 1.978 1.972 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.233 0.228 0.229
47 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 0.224 0.235
48 11.176 0.335 0.240 1.975 1.979 1.972 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.232
61 11.167 0.327 0.239 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 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 0.232 0.231 0.232
63 11.167 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
64 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
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 0.232
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 0.006 0.230 0.227 0.232
67 11.172 0.337 0.234 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.229
68 11.177 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 0.231 0.231
69 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 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 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.230 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 0.005
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 0.006
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 2.033 0.518 0.035 0.224 0.223 0.224 0.104 0.069 0.099
0.126 0.088 0.081 0.103 0.138
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0337
* Maximum dynamic memory allocated = 328 MB
siesta: ==============================
Begin CG move = 25
==============================
outcoor: Atomic coordinates (fractional):
0.46624609 0.43588604 0.38448069 1 1 O
0.48627951 0.91985012 0.37580252 1 2 O
0.98743134 0.17220933 0.37559833 1 3 O
0.98380436 0.67191865 0.37743420 1 4 O
0.64797810 0.17188145 0.37570299 1 5 O
0.65208058 0.67211155 0.37747608 1 6 O
0.81821763 0.42327495 0.37570008 1 7 O
0.81767912 0.92252275 0.37397908 1 8 O
0.16732897 0.43520688 0.38442126 1 9 O
0.14913079 0.91975823 0.37587654 1 10 O
0.31766960 0.16743723 0.37630793 1 11 O
0.31750458 0.65760529 0.38152998 1 12 O
0.65166522 0.33832479 0.36807111 2 13 Zn
0.65247042 0.83723698 0.36652165 2 14 Zn
0.98459878 0.33865120 0.36811165 2 15 Zn
0.98302919 0.83725916 0.36656532 2 16 Zn
0.31787902 0.32538053 0.36490760 2 17 Zn
0.31768136 0.83691619 0.36806659 2 18 Zn
0.48431440 0.08575331 0.36597178 2 19 Zn
0.50041155 0.59751720 0.36138485 2 20 Zn
0.15118682 0.08561352 0.36600461 2 21 Zn
0.13496081 0.59770369 0.36130670 2 22 Zn
0.81754286 0.09017007 0.36596100 2 23 Zn
0.81763586 0.59069370 0.36716635 2 24 Zn
0.64753394 0.33211280 0.32442924 1 25 O
0.65056915 0.82814865 0.32272511 1 26 O
0.98791472 0.33237117 0.32449255 1 27 O
0.98488137 0.82826672 0.32278061 1 28 O
0.31772495 0.33197839 0.32371659 1 29 O
0.31766586 0.82829162 0.32469406 1 30 O
0.48389240 0.08118012 0.32206472 1 31 O
0.48269810 0.58112674 0.32152791 1 32 O
0.15169063 0.08107543 0.32210006 1 33 O
0.15261143 0.58103990 0.32151027 1 34 O
0.81752748 0.08221260 0.32203563 1 35 O
0.81740820 0.58005860 0.32288470 1 36 O
0.81765548 0.41171497 0.31039328 2 37 Zn
0.81774252 0.91310232 0.30964853 2 38 Zn
0.15093856 0.41270062 0.30881545 2 39 Zn
0.15138125 0.91258740 0.30965309 2 40 Zn
0.48449571 0.41262140 0.30884938 2 41 Zn
0.48402327 0.91257341 0.30966643 2 42 Zn
0.65058145 0.16465295 0.30911005 2 43 Zn
0.65462405 0.66340312 0.30778155 2 44 Zn
0.31770791 0.16314578 0.30852138 2 45 Zn
0.31767948 0.66914223 0.30764761 2 46 Zn
0.98484953 0.16474633 0.30930750 2 47 Zn
0.98036549 0.66348265 0.30790166 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
0.31880322 0.51544848 0.39557459 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 -7.4845 D
Electric field for dipole correction = 0.000000 0.000000 0.002069 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0071 -117981.0684 -117981.1493 0.1065 -4.8534
Dipole moment in unit cell = 0.0000 0.0000 4.8627 D
Electric field for dipole correction = 0.000000 0.000000 -0.001344 Ry/Bohr/e
siesta: 2 -117996.4348 -117979.8521 -117979.9305 0.7917 -3.7283
Dipole moment in unit cell = 0.0000 0.0000 -6.8857 D
Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e
siesta: 3 -117980.9392 -117981.0610 -117981.1220 0.0931 -4.9336
Dipole moment in unit cell = 0.0000 0.0000 -6.6922 D
Electric field for dipole correction = 0.000000 0.000000 0.001850 Ry/Bohr/e
siesta: 4 -117980.9326 -117981.0562 -117981.1325 0.0881 -4.9555
Dipole moment in unit cell = 0.0000 0.0000 -6.6999 D
Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e
siesta: 5 -117980.9283 -117981.0548 -117981.1330 0.0871 -4.9575
Dipole moment in unit cell = 0.0000 0.0000 -6.5198 D
Electric field for dipole correction = 0.000000 0.000000 0.001802 Ry/Bohr/e
siesta: 6 -117980.8967 -117981.0271 -117981.1053 0.0683 -5.0036
Dipole moment in unit cell = 0.0000 0.0000 -6.5983 D
Electric field for dipole correction = 0.000000 0.000000 0.001824 Ry/Bohr/e
siesta: 7 -117980.8930 -117981.0241 -117981.1080 0.0672 -4.9996
Dipole moment in unit cell = 0.0000 0.0000 -6.5766 D
Electric field for dipole correction = 0.000000 0.000000 0.001818 Ry/Bohr/e
siesta: 8 -117980.8857 -117980.9769 -117981.0594 0.0430 -5.0270
Dipole moment in unit cell = 0.0000 0.0000 -6.6968 D
Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e
siesta: 9 -117980.8892 -117980.9398 -117981.0240 0.0273 -5.0311
Dipole moment in unit cell = 0.0000 0.0000 -6.7741 D
Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e
siesta: 10 -117980.8828 -117980.9161 -117980.9989 0.0200 -5.0255
Dipole moment in unit cell = 0.0000 0.0000 -6.8884 D
Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e
siesta: 11 -117980.8825 -117980.8864 -117980.9693 0.0160 -5.0181
Dipole moment in unit cell = 0.0000 0.0000 -6.8710 D
Electric field for dipole correction = 0.000000 0.000000 0.001899 Ry/Bohr/e
siesta: 12 -117980.8822 -117980.8882 -117980.9715 0.0162 -5.0202
Dipole moment in unit cell = 0.0000 0.0000 -6.9659 D
Electric field for dipole correction = 0.000000 0.000000 0.001925 Ry/Bohr/e
siesta: 13 -117980.8790 -117980.8683 -117980.9514 0.0134 -5.0052
Dipole moment in unit cell = 0.0000 0.0000 -6.9690 D
Electric field for dipole correction = 0.000000 0.000000 0.001926 Ry/Bohr/e
siesta: 14 -117980.8784 -117980.8610 -117980.9426 0.0166 -5.0022
Dipole moment in unit cell = 0.0000 0.0000 -6.8884 D
Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e
siesta: 15 -117980.8767 -117980.8575 -117980.9383 0.0111 -5.0111
Dipole moment in unit cell = 0.0000 0.0000 -6.8572 D
Electric field for dipole correction = 0.000000 0.000000 0.001895 Ry/Bohr/e
siesta: 16 -117980.8765 -117980.8575 -117980.9387 0.0124 -5.0139
Dipole moment in unit cell = 0.0000 0.0000 -6.7906 D
Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e
siesta: 17 -117980.8758 -117980.8586 -117980.9399 0.0101 -5.0183
Dipole moment in unit cell = 0.0000 0.0000 -6.7956 D
Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e
siesta: 18 -117980.8757 -117980.8591 -117980.9409 0.0075 -5.0167
Dipole moment in unit cell = 0.0000 0.0000 -6.7738 D
Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e
siesta: 19 -117980.8756 -117980.8609 -117980.9426 0.0063 -5.0171
Dipole moment in unit cell = 0.0000 0.0000 -6.7919 D
Electric field for dipole correction = 0.000000 0.000000 0.001877 Ry/Bohr/e
siesta: 20 -117980.8754 -117980.8614 -117980.9433 0.0025 -5.0124
Dipole moment in unit cell = 0.0000 0.0000 -6.7935 D
Electric field for dipole correction = 0.000000 0.000000 0.001878 Ry/Bohr/e
siesta: 21 -117980.8752 -117980.8607 -117980.9425 0.0024 -5.0124
Dipole moment in unit cell = 0.0000 0.0000 -6.7801 D
Electric field for dipole correction = 0.000000 0.000000 0.001874 Ry/Bohr/e
siesta: 22 -117980.8752 -117980.8647 -117980.9464 0.0017 -5.0103
Dipole moment in unit cell = 0.0000 0.0000 -6.7768 D
Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e
siesta: 23 -117980.8752 -117980.8660 -117980.9478 0.0018 -5.0100
Dipole moment in unit cell = 0.0000 0.0000 -6.7769 D
Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e
siesta: 24 -117980.8752 -117980.8665 -117980.9483 0.0014 -5.0095
Dipole moment in unit cell = 0.0000 0.0000 -6.7819 D
Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e
siesta: 25 -117980.8752 -117980.8678 -117980.9496 0.0014 -5.0090
Dipole moment in unit cell = 0.0000 0.0000 -6.7746 D
Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e
siesta: 26 -117980.8752 -117980.8673 -117980.9492 0.0016 -5.0096
Dipole moment in unit cell = 0.0000 0.0000 -6.7729 D
Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e
siesta: 27 -117980.8752 -117980.8677 -117980.9496 0.0015 -5.0098
Dipole moment in unit cell = 0.0000 0.0000 -6.7708 D
Electric field for dipole correction = 0.000000 0.000000 0.001871 Ry/Bohr/e
siesta: 28 -117980.8750 -117980.8702 -117980.9521 0.0006 -5.0110
Dipole moment in unit cell = 0.0000 0.0000 -6.7739 D
Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e
siesta: 29 -117980.8749 -117980.8703 -117980.9524 0.0006 -5.0108
Dipole moment in unit cell = 0.0000 0.0000 -6.7762 D
Electric field for dipole correction = 0.000000 0.000000 0.001873 Ry/Bohr/e
siesta: 30 -117980.8749 -117980.8730 -117980.9551 0.0005 -5.0110
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: E_KS(eV) = -117980.8731
siesta: Atomic forces (eV/Ang):
1 -0.269227 0.142579 -0.140558
2 -0.245888 -0.204947 0.098905
3 -0.141950 -0.111618 0.111555
4 -0.262514 0.249675 0.361688
5 0.124452 -0.021628 0.121437
6 0.141670 0.192817 0.348763
7 -0.083198 0.029567 0.252236
8 0.011651 0.166289 0.138130
9 0.769360 0.392454 -0.047742
10 0.250384 -0.189955 0.098197
11 0.013998 -0.480853 0.293842
12 0.024966 0.196005 -0.021901
13 -0.108372 0.066781 -0.082819
14 -0.160754 0.042168 -0.127151
15 0.097290 0.038453 -0.073983
16 0.134793 0.024896 -0.107616
17 -0.074556 0.283987 -0.179844
18 0.006146 0.232375 -0.041387
19 0.017832 0.041790 -0.164747
20 0.134621 -0.096012 -0.077685
21 -0.048962 0.050187 -0.160095
22 -0.041658 -0.240064 0.027013
23 0.045436 -0.045557 -0.107080
24 0.047988 -0.238897 0.021113
25 -0.016566 0.031811 0.044033
26 -0.019243 -0.012606 0.024367
27 0.010137 0.031697 0.008596
28 0.016854 -0.009686 0.029800
29 -0.000014 0.032365 -0.142497
30 0.002198 -0.007550 0.041274
31 -0.001122 -0.022088 0.091819
32 -0.017531 0.062916 -0.207891
33 -0.004038 -0.020805 0.095839
34 0.026097 0.084733 -0.243242
35 0.008477 -0.019499 0.120532
36 0.005560 0.078964 0.036300
37 0.022175 0.047562 0.029948
38 -0.002963 -0.005276 -0.006030
39 -0.005396 -0.192745 0.023894
40 0.003894 0.015887 0.012933
41 -0.004593 -0.166336 0.013347
42 -0.005127 0.021283 0.017396
43 0.008488 0.032930 -0.025687
44 -0.090513 -0.016741 0.003074
45 0.000631 0.025594 0.065552
46 -0.006822 0.103311 -0.128899
47 -0.009689 0.045102 -0.078480
48 0.084305 -0.030692 0.030178
49 -0.001990 -0.023748 0.558752
50 -0.001782 -0.064870 0.238112
51 0.043199 0.021731 0.137478
52 0.066651 -0.083285 0.315922
53 -0.040166 0.020426 0.146034
54 -0.063794 -0.089569 0.314693
55 -0.027541 0.077598 0.488619
56 -0.024007 -0.030820 0.202656
57 0.020708 0.073096 0.444540
58 0.017553 -0.041429 0.139955
59 -0.000124 0.096372 0.381009
60 0.001581 0.016748 0.187435
61 -0.007206 0.037240 0.138481
62 -0.005655 -0.065048 0.013206
63 0.044663 0.032198 0.103926
64 0.032311 0.006173 -0.015365
65 -0.028794 0.030043 0.111739
66 -0.020481 0.006119 -0.003472
67 -0.002517 -0.095918 -0.138332
68 -0.001705 0.079603 -0.147397
69 -0.072737 -0.097086 -0.070938
70 -0.020476 0.055315 -0.055234
71 0.078795 -0.089746 -0.080511
72 0.025130 0.062460 -0.060769
73 0.000741 -0.001385 -0.061307
74 -0.001103 0.016977 -0.018047
75 -0.004361 -0.000586 -0.043648
76 -0.003979 0.011472 0.008554
77 0.008086 -0.001325 -0.049078
78 0.009875 0.009505 -0.000823
79 0.000563 0.016775 0.018690
80 0.000566 -0.018565 0.013937
81 0.011323 0.017989 -0.007946
82 0.005198 -0.015595 0.009928
83 -0.009200 0.017279 -0.001339
84 -0.004191 -0.018067 0.017376
85 -0.003768 0.031116 0.104688
86 -0.005212 0.041507 0.079101
87 -0.002431 0.032664 0.101759
88 -0.003774 0.044136 0.076487
89 0.004089 0.029329 0.110744
90 0.006007 0.040823 0.084578
91 -0.006625 -0.028518 -0.104996
92 -0.002531 -0.008294 -0.106198
93 0.000848 -0.027744 -0.098890
94 0.001224 -0.007225 -0.102727
95 0.004853 -0.030979 -0.113222
96 0.000774 -0.003493 -0.103296
97 0.000284 0.024355 0.153992
98 0.001072 0.019387 0.161394
99 0.000900 0.023764 0.151994
100 0.001763 0.020196 0.159490
101 -0.000678 0.022627 0.151824
102 -0.001184 0.019585 0.159973
103 0.002036 -0.015312 0.014824
104 0.002082 -0.021380 0.014269
105 -0.002532 -0.014350 0.015447
106 -0.001508 -0.019864 0.013006
107 0.000881 -0.013271 0.016519
108 0.000597 -0.019157 0.016484
109 0.001020 -0.170359 -0.167729
110 0.001093 -0.169469 -0.172851
111 -0.001106 -0.169418 -0.167964
112 -0.001140 -0.168866 -0.172407
113 -0.000983 -0.168528 -0.168223
114 -0.000882 -0.170067 -0.171701
115 -0.001489 0.067410 -0.202389
116 -0.001877 0.072269 -0.203371
117 0.000741 0.067056 -0.201240
118 0.000049 0.070475 -0.204346
119 0.000439 0.064844 -0.204373
120 -0.000039 0.071957 -0.203450
121 -0.000445 0.067710 -0.342278
122 -0.000501 0.065902 -0.338862
123 0.000003 0.068653 -0.337136
124 0.000265 0.066915 -0.335790
125 0.000289 0.067094 -0.350190
126 0.000420 0.064602 -0.350219
127 -0.000056 -0.029884 -0.205314
128 -0.000037 -0.030621 -0.207537
129 0.000037 -0.030747 -0.210252
130 -0.000042 -0.031083 -0.209706
131 0.000033 -0.028762 -0.197009
132 0.000010 -0.029006 -0.195929
133 -0.484645 -0.978177 -0.183854
----------------------------------------
Tot -0.077831 -0.621498 -1.113613
----------------------------------------
Max 0.978177
Res 0.137523 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.978177 constrained
Stress-tensor-Voigt (kbar): -19.84 -20.15 -9.57 0.13 -0.01 0.11
(Free)E + p*V (eV/cell) -117926.3064
Target enthalpy (eV/cell) -117980.9552
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 1.819 -0.017 1.726 1.718 1.728 -0.091 -0.081 -0.097
0.007 0.005 0.004 0.006 0.008
2 6.752 1.846 -0.027 1.665 1.905 1.627 -0.079 -0.139 -0.074
0.006 0.006 0.004 0.006 0.007
3 6.750 1.846 -0.027 1.640 1.907 1.645 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.772 1.854 -0.032 1.646 1.894 1.671 -0.079 -0.138 -0.075
0.007 0.007 0.005 0.007 0.006
5 6.751 1.846 -0.027 1.641 1.909 1.645 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.772 1.854 -0.032 1.646 1.895 1.670 -0.079 -0.138 -0.075
0.007 0.007 0.005 0.007 0.006
7 6.767 1.841 -0.028 1.644 1.924 1.654 -0.079 -0.142 -0.076
0.007 0.006 0.003 0.006 0.006
8 6.749 1.844 -0.026 1.641 1.904 1.646 -0.077 -0.137 -0.075
0.007 0.006 0.003 0.006 0.007
9 6.719 1.817 -0.015 1.720 1.720 1.710 -0.088 -0.082 -0.092
0.007 0.005 0.004 0.006 0.007
10 6.752 1.846 -0.027 1.665 1.905 1.627 -0.079 -0.139 -0.074
0.006 0.006 0.004 0.006 0.007
11 6.769 1.849 -0.030 1.664 1.909 1.639 -0.072 -0.138 -0.081
0.006 0.006 0.004 0.006 0.007
12 6.772 1.821 -0.025 1.755 1.727 1.751 -0.109 -0.083 -0.095
0.009 0.008 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.739 1.747 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.749 1.756 1.744 -0.099 -0.108 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.793 1.859 -0.040 1.759 1.739 1.747 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.749 1.756 1.744 -0.099 -0.108 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.813 1.858 -0.043 1.778 1.733 1.764 -0.107 -0.100 -0.103
0.007 0.008 0.006 0.007 0.007
30 6.797 1.858 -0.040 1.755 1.740 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.802 1.859 -0.041 1.752 1.761 1.745 -0.100 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
32 6.824 1.860 -0.045 1.776 1.734 1.780 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.802 1.859 -0.041 1.752 1.761 1.745 -0.100 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
34 6.824 1.860 -0.046 1.776 1.735 1.780 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.041 1.751 1.757 1.748 -0.100 -0.109 -0.098
0.007 0.008 0.005 0.008 0.007
36 6.797 1.859 -0.041 1.741 1.764 1.743 -0.098 -0.109 -0.097
0.007 0.008 0.006 0.007 0.006
49 6.813 1.855 -0.041 1.760 1.755 1.760 -0.102 -0.105 -0.103
0.007 0.007 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 6.828 1.854 -0.043 1.771 1.757 1.769 -0.106 -0.104 -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 6.828 1.854 -0.043 1.771 1.757 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 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.757 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 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.757 1.757 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
58 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
59 6.819 1.856 -0.042 1.761 1.761 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.768 1.760 1.770 -0.106 -0.106 -0.105
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
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 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 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 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 1.765 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 11.164 0.369 0.222 1.969 1.979 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.230 0.232 0.209
14 11.128 0.308 0.258 1.952 1.975 1.962 1.974 1.952 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.233
15 11.160 0.363 0.224 1.969 1.979 1.970 1.981 1.961 0.008
0.008 0.009 0.006 0.008 0.230 0.233 0.211
16 11.128 0.308 0.258 1.952 1.975 1.962 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.233
17 11.148 0.310 0.281 1.978 1.971 1.970 1.982 1.963 0.007
0.008 0.008 0.006 0.004 0.221 0.234 0.206
18 11.153 0.352 0.228 1.958 1.982 1.969 1.977 1.969 0.008
0.006 0.009 0.008 0.009 0.204 0.231 0.242
19 11.133 0.314 0.251 1.949 1.974 1.963 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.229
20 11.142 0.287 0.301 1.970 1.977 1.967 1.971 1.976 0.005
0.007 0.008 0.007 0.006 0.211 0.230 0.219
21 11.133 0.314 0.251 1.949 1.974 1.963 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.229
22 11.142 0.286 0.301 1.970 1.977 1.967 1.971 1.976 0.005
0.007 0.008 0.007 0.006 0.213 0.230 0.219
23 11.132 0.324 0.245 1.955 1.976 1.962 1.975 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.228
24 11.145 0.318 0.251 1.964 1.977 1.967 1.977 1.948 0.009
0.008 0.010 0.007 0.009 0.231 0.235 0.233
37 11.195 0.385 0.211 1.976 1.979 1.975 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
38 11.177 0.358 0.224 1.973 1.979 1.971 1.979 1.974 0.006
0.005 0.008 0.006 0.007 0.233 0.224 0.231
39 11.175 0.343 0.232 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.234
40 11.184 0.366 0.221 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.230
41 11.175 0.344 0.232 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.234
42 11.185 0.366 0.221 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.186 0.371 0.218 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
44 11.182 0.347 0.233 1.975 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.232
45 11.180 0.359 0.225 1.973 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.227 0.225 0.236
46 11.173 0.339 0.235 1.976 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.233 0.228 0.229
47 11.185 0.370 0.218 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
48 11.182 0.346 0.234 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 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 11.171 0.326 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.232
63 11.168 0.327 0.239 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
65 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
66 11.164 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
67 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.177 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 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
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 11.175 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 0.229 0.229
72 11.172 0.341 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.228 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.229 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 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 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 2.091 0.546 0.033 0.214 0.231 0.222 0.109 0.072 0.114
0.135 0.095 0.080 0.102 0.139
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 333 MB
siesta: ==============================
Begin CG move = 26
==============================
outcoor: Atomic coordinates (fractional):
0.46543520 0.43695461 0.38478399 1 1 O
0.48609901 0.91977186 0.37584565 1 2 O
0.98737881 0.17226890 0.37556431 1 3 O
0.98390922 0.67181540 0.37764351 1 4 O
0.64800527 0.17205050 0.37566969 1 5 O
0.65179397 0.67194127 0.37766569 1 6 O
0.81805615 0.42317102 0.37558779 1 7 O
0.81770174 0.92270507 0.37407288 1 8 O
0.16878974 0.43664177 0.38478007 1 9 O
0.14932747 0.91969975 0.37592941 1 10 O
0.31768814 0.16741879 0.37626089 1 11 O
0.31751546 0.65714318 0.38154230 1 12 O
0.65081637 0.33869705 0.36803031 2 13 Zn
0.65217624 0.83712537 0.36644044 2 14 Zn
0.98559553 0.33907320 0.36808278 2 15 Zn
0.98330881 0.83713400 0.36647963 2 16 Zn
0.31776375 0.32679708 0.36491874 2 17 Zn
0.31768395 0.83769866 0.36797365 2 18 Zn
0.48422081 0.08592656 0.36586531 2 19 Zn
0.49988078 0.59746370 0.36116736 2 20 Zn
0.15127034 0.08578679 0.36590188 2 21 Zn
0.13559505 0.59751048 0.36109630 2 22 Zn
0.81758006 0.09043891 0.36579149 2 23 Zn
0.81768837 0.59049352 0.36699516 2 24 Zn
0.64747321 0.33198576 0.32436728 1 25 O
0.65048198 0.82816292 0.32265253 1 26 O
0.98797119 0.33221633 0.32442926 1 27 O
0.98497498 0.82826108 0.32270264 1 28 O
0.31772366 0.33193268 0.32359891 1 29 O
0.31766788 0.82770017 0.32463939 1 30 O
0.48395706 0.08107496 0.32197723 1 31 O
0.48290895 0.58110871 0.32128345 1 32 O
0.15160208 0.08096309 0.32201310 1 33 O
0.15244108 0.58104143 0.32125002 1 34 O
0.81755875 0.08217663 0.32195124 1 35 O
0.81745085 0.58014754 0.32278884 1 36 O
0.81769503 0.41176229 0.31033062 2 37 Zn
0.81774439 0.91302240 0.30961183 2 38 Zn
0.15100561 0.41226583 0.30870502 2 39 Zn
0.15145769 0.91251147 0.30963746 2 40 Zn
0.48441105 0.41225584 0.30872774 2 41 Zn
0.48392761 0.91249891 0.30964747 2 42 Zn
0.65061260 0.16460366 0.30898936 2 43 Zn
0.65493266 0.66349915 0.30773092 2 44 Zn
0.31769733 0.16306758 0.30841986 2 45 Zn
0.31767125 0.66899539 0.30755607 2 46 Zn
0.98481390 0.16469309 0.30920397 2 47 Zn
0.98007738 0.66353372 0.30784785 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
0.31808541 0.51486449 0.39609376 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 -6.4863 D
Electric field for dipole correction = 0.000000 0.000000 0.001793 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.9236 -117980.8157 -117980.8978 0.0306 -5.0553
Dipole moment in unit cell = 0.0000 0.0000 -22.5321 D
Electric field for dipole correction = 0.000000 0.000000 0.006228 Ry/Bohr/e
siesta: 2 -118003.6687 -117979.5791 -117979.6670 1.6722 -2.6360
Dipole moment in unit cell = 0.0000 0.0000 -6.7013 D
Electric field for dipole correction = 0.000000 0.000000 0.001852 Ry/Bohr/e
siesta: 3 -117980.9073 -117980.8112 -117980.8914 0.0291 -5.0387
Dipole moment in unit cell = 0.0000 0.0000 -6.7845 D
Electric field for dipole correction = 0.000000 0.000000 0.001875 Ry/Bohr/e
siesta: 4 -117980.9052 -117980.8100 -117980.8947 0.0281 -5.0307
Dipole moment in unit cell = 0.0000 0.0000 -6.8823 D
Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e
siesta: 5 -117980.9037 -117980.8109 -117980.8941 0.0258 -5.0198
Dipole moment in unit cell = 0.0000 0.0000 -6.8460 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 6 -117980.9012 -117980.8191 -117980.9008 0.0227 -5.0211
Dipole moment in unit cell = 0.0000 0.0000 -6.8109 D
Electric field for dipole correction = 0.000000 0.000000 0.001883 Ry/Bohr/e
siesta: 7 -117980.9003 -117980.8303 -117980.9128 0.0185 -5.0206
Dipole moment in unit cell = 0.0000 0.0000 -6.9023 D
Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e
siesta: 8 -117980.9022 -117980.8504 -117980.9334 0.0119 -5.0020
Dipole moment in unit cell = 0.0000 0.0000 -6.8770 D
Electric field for dipole correction = 0.000000 0.000000 0.001901 Ry/Bohr/e
siesta: 9 -117980.9020 -117980.8567 -117980.9369 0.0113 -5.0037
Dipole moment in unit cell = 0.0000 0.0000 -6.8015 D
Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e
siesta: 10 -117980.9022 -117980.8761 -117980.9564 0.0062 -5.0083
Dipole moment in unit cell = 0.0000 0.0000 -6.7535 D
Electric field for dipole correction = 0.000000 0.000000 0.001867 Ry/Bohr/e
siesta: 11 -117980.9016 -117980.8860 -117980.9671 0.0045 -5.0141
Dipole moment in unit cell = 0.0000 0.0000 -6.7366 D
Electric field for dipole correction = 0.000000 0.000000 0.001862 Ry/Bohr/e
siesta: 12 -117980.9014 -117980.8896 -117980.9712 0.0057 -5.0167
Dipole moment in unit cell = 0.0000 0.0000 -6.7654 D
Electric field for dipole correction = 0.000000 0.000000 0.001870 Ry/Bohr/e
siesta: 13 -117980.9002 -117980.8968 -117980.9788 0.0061 -5.0141
Dipole moment in unit cell = 0.0000 0.0000 -6.7734 D
Electric field for dipole correction = 0.000000 0.000000 0.001872 Ry/Bohr/e
siesta: 14 -117980.9002 -117980.8985 -117980.9805 0.0025 -5.0129
Dipole moment in unit cell = 0.0000 0.0000 -6.8090 D
Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e
siesta: 15 -117980.9001 -117980.8995 -117980.9813 0.0034 -5.0096
Dipole moment in unit cell = 0.0000 0.0000 -6.8041 D
Electric field for dipole correction = 0.000000 0.000000 0.001881 Ry/Bohr/e
siesta: 16 -117980.8999 -117980.9005 -117980.9819 0.0014 -5.0109
Dipole moment in unit cell = 0.0000 0.0000 -6.8014 D
Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e
siesta: 17 -117980.8998 -117980.9008 -117980.9824 0.0009 -5.0118
Dipole moment in unit cell = 0.0000 0.0000 -6.8073 D
Electric field for dipole correction = 0.000000 0.000000 0.001882 Ry/Bohr/e
siesta: 18 -117980.8998 -117980.9006 -117980.9823 0.0007 -5.0121
Dipole moment in unit cell = 0.0000 0.0000 -6.8065 D
Electric field for dipole correction = 0.000000 0.000000 0.001881 Ry/Bohr/e
siesta: 19 -117980.8998 -117980.9005 -117980.9822 0.0007 -5.0124
Dipole moment in unit cell = 0.0000 0.0000 -6.8017 D
Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e
siesta: 20 -117980.8997 -117980.8997 -117980.9813 0.0005 -5.0141
Dipole moment in unit cell = 0.0000 0.0000 -6.8008 D
Electric field for dipole correction = 0.000000 0.000000 0.001880 Ry/Bohr/e
siesta: E_KS(eV) = -117980.9003
siesta: Atomic forces (eV/Ang):
1 -0.100728 0.008715 -0.230062
2 -0.188740 -0.132246 0.075365
3 -0.114463 -0.058667 0.096929
4 -0.173085 0.170757 0.227568
5 0.106304 -0.015117 0.104129
6 0.124100 0.148643 0.228654
7 -0.032150 -0.010696 0.230308
8 0.005267 0.125614 0.073028
9 0.388755 0.138302 -0.193360
10 0.189263 -0.125346 0.070890
11 0.006848 -0.244607 0.225521
12 0.018157 0.118698 -0.012334
13 0.012134 -0.000073 -0.051038
14 -0.076897 0.041561 -0.099277
15 -0.068310 -0.036722 -0.049521
16 0.065345 0.034644 -0.084812
17 -0.028810 0.075168 -0.153770
18 0.003529 0.020313 -0.000287
19 0.056314 0.007939 -0.123685
20 0.084843 -0.052897 0.144783
21 -0.077867 0.011461 -0.125284
22 -0.053007 -0.100606 0.193473
23 0.025183 -0.065715 -0.037576
24 0.018908 -0.162852 0.097164
25 -0.020284 0.045061 0.056766
26 -0.003975 -0.014270 0.050891
27 0.018718 0.049975 0.037393
28 0.000706 -0.012429 0.057260
29 -0.003184 0.023697 -0.043000
30 0.001458 0.067544 0.053829
31 -0.010760 -0.011513 0.106284
32 -0.012285 0.031840 -0.149019
33 0.010489 -0.009098 0.111429
34 0.012872 0.042395 -0.162205
35 0.001413 -0.022642 0.131347
36 0.001165 0.056138 0.065162
37 0.008120 0.020213 0.025441
38 -0.002556 0.008890 0.007566
39 -0.026658 -0.111974 0.053717
40 0.016465 0.013137 0.005813
41 0.028678 -0.099291 0.056803
42 -0.013979 0.020119 0.011729
43 0.003894 0.026338 0.014525
44 -0.094930 -0.020562 -0.006889
45 0.001524 0.019857 0.089087
46 0.000740 0.085068 -0.114654
47 -0.007922 0.031642 -0.021640
48 0.090589 -0.027040 0.007653
49 -0.001869 -0.025909 0.547053
50 -0.002085 -0.062932 0.226417
51 0.043720 0.014757 0.091857
52 0.068140 -0.081659 0.307041
53 -0.040930 0.013436 0.096651
54 -0.064895 -0.087792 0.305277
55 -0.026809 0.080304 0.465271
56 -0.019508 -0.028843 0.177846
57 0.019691 0.076229 0.423511
58 0.013255 -0.039359 0.113420
59 0.000134 0.100947 0.355936
60 0.001763 0.016776 0.141040
61 -0.006265 0.031352 0.129556
62 -0.005629 -0.060837 0.005647
63 0.044326 0.024233 0.096059
64 0.032899 0.011449 -0.015954
65 -0.029459 0.022300 0.104428
66 -0.021051 0.010564 -0.003843
67 -0.003138 -0.093989 -0.151147
68 -0.002015 0.079189 -0.150876
69 -0.072941 -0.094931 -0.081180
70 -0.018314 0.054543 -0.059013
71 0.079681 -0.086886 -0.090664
72 0.023239 0.061653 -0.064974
73 0.000572 -0.000151 -0.056794
74 -0.001137 0.015702 -0.016227
75 -0.004167 0.000876 -0.039433
76 -0.003844 0.010211 0.011159
77 0.008061 0.000053 -0.045208
78 0.009798 0.008314 0.001535
79 0.000710 0.016460 0.022717
80 0.000632 -0.018402 0.014741
81 0.011122 0.017600 -0.003781
82 0.005044 -0.015191 0.011219
83 -0.009109 0.016819 0.003295
84 -0.004118 -0.017646 0.018739
85 -0.003583 0.030851 0.102003
86 -0.005359 0.041902 0.078201
87 -0.002533 0.032358 0.099113
88 -0.003867 0.044754 0.075514
89 0.004002 0.028940 0.107748
90 0.006246 0.041238 0.083639
91 -0.006639 -0.027766 -0.106797
92 -0.002433 -0.009160 -0.107062
93 0.000997 -0.026737 -0.100753
94 0.001255 -0.008220 -0.103937
95 0.004704 -0.030245 -0.115203
96 0.000651 -0.004459 -0.104240
97 0.000308 0.024499 0.154792
98 0.001089 0.019181 0.161827
99 0.000870 0.023901 0.152788
100 0.001799 0.020051 0.159874
101 -0.000655 0.022776 0.152705
102 -0.001244 0.019473 0.160410
103 0.002016 -0.015550 0.015486
104 0.002067 -0.021261 0.014665
105 -0.002531 -0.014561 0.016197
106 -0.001484 -0.019765 0.013377
107 0.000905 -0.013490 0.017213
108 0.000584 -0.019081 0.016848
109 0.001004 -0.170423 -0.168006
110 0.001109 -0.169158 -0.172991
111 -0.001108 -0.169478 -0.168214
112 -0.001163 -0.168575 -0.172527
113 -0.000960 -0.168568 -0.168515
114 -0.000867 -0.169793 -0.171771
115 -0.001500 0.067312 -0.202553
116 -0.001859 0.072262 -0.203332
117 0.000776 0.066968 -0.201437
118 0.000045 0.070472 -0.204319
119 0.000422 0.064734 -0.204534
120 -0.000050 0.071975 -0.203414
121 -0.000435 0.067735 -0.342191
122 -0.000503 0.065860 -0.338842
123 -0.000012 0.068667 -0.337072
124 0.000252 0.066877 -0.335760
125 0.000294 0.067126 -0.350115
126 0.000437 0.064552 -0.350193
127 -0.000054 -0.029898 -0.205412
128 -0.000038 -0.030632 -0.207639
129 0.000036 -0.030761 -0.210349
130 -0.000042 -0.031093 -0.209808
131 0.000031 -0.028777 -0.197107
132 0.000011 -0.029019 -0.196030
133 -0.242375 -0.459916 -0.272763
----------------------------------------
Tot -0.032689 -0.623313 -0.907069
----------------------------------------
Max 0.547053
Res 0.110799 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.459916 constrained
Stress-tensor-Voigt (kbar): -19.77 -19.84 -9.56 0.06 -0.12 0.05
(Free)E + p*V (eV/cell) -117926.7554
Target enthalpy (eV/cell) -117980.9821
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 6.737 1.819 -0.018 1.731 1.714 1.734 -0.092 -0.081 -0.099
0.007 0.005 0.004 0.006 0.007
2 6.751 1.846 -0.027 1.665 1.904 1.625 -0.079 -0.139 -0.074
0.006 0.006 0.004 0.006 0.007
3 6.748 1.847 -0.027 1.640 1.906 1.645 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.765 1.856 -0.032 1.642 1.889 1.670 -0.078 -0.137 -0.075
0.007 0.007 0.005 0.007 0.006
5 6.749 1.847 -0.027 1.640 1.907 1.645 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.766 1.856 -0.032 1.643 1.889 1.670 -0.078 -0.137 -0.075
0.007 0.007 0.005 0.007 0.006
7 6.765 1.841 -0.027 1.643 1.925 1.652 -0.078 -0.142 -0.076
0.007 0.006 0.003 0.006 0.006
8 6.744 1.845 -0.026 1.639 1.900 1.645 -0.077 -0.136 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.730 1.817 -0.016 1.728 1.715 1.725 -0.091 -0.081 -0.096
0.007 0.005 0.004 0.006 0.007
10 6.751 1.846 -0.027 1.665 1.904 1.626 -0.079 -0.139 -0.074
0.006 0.006 0.004 0.006 0.007
11 6.766 1.849 -0.030 1.663 1.907 1.637 -0.073 -0.138 -0.080
0.006 0.006 0.004 0.006 0.007
12 6.768 1.821 -0.024 1.754 1.722 1.752 -0.108 -0.083 -0.095
0.008 0.008 0.004 0.003 0.006
25 6.792 1.859 -0.040 1.759 1.738 1.747 -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 1.757 1.744 -0.099 -0.109 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.792 1.859 -0.040 1.759 1.739 1.747 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.750 1.757 1.745 -0.099 -0.109 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.812 1.858 -0.043 1.779 1.732 1.763 -0.107 -0.100 -0.103
0.007 0.008 0.006 0.007 0.007
30 6.798 1.858 -0.040 1.755 1.741 1.758 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.802 1.859 -0.041 1.752 1.761 1.746 -0.100 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
32 6.824 1.860 -0.046 1.776 1.734 1.780 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.042 1.752 1.761 1.746 -0.100 -0.110 -0.098
0.007 0.008 0.006 0.008 0.007
34 6.824 1.860 -0.046 1.776 1.735 1.780 -0.108 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.041 1.752 1.756 1.749 -0.100 -0.109 -0.098
0.007 0.008 0.005 0.008 0.007
36 6.798 1.859 -0.041 1.742 1.765 1.744 -0.099 -0.109 -0.098
0.007 0.008 0.006 0.007 0.006
49 6.813 1.855 -0.041 1.760 1.755 1.760 -0.102 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.751 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.043 1.772 1.758 1.769 -0.106 -0.104 -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 6.829 1.854 -0.043 1.772 1.758 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 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.814 1.856 -0.041 1.758 1.758 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.825 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
57 6.813 1.856 -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 6.825 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 6.820 1.856 -0.042 1.761 1.761 1.764 -0.103 -0.108 -0.103
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 1.770 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 1.764 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 1.765 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 1.765 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 11.165 0.372 0.221 1.969 1.979 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.230 0.232 0.209
14 11.131 0.311 0.256 1.952 1.974 1.962 1.974 1.952 0.010
0.009 0.011 0.009 0.011 0.231 0.236 0.233
15 11.164 0.369 0.221 1.969 1.979 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.230 0.232 0.210
16 11.131 0.311 0.256 1.952 1.974 1.962 1.974 1.952 0.010
0.009 0.011 0.009 0.011 0.231 0.236 0.233
17 11.153 0.316 0.277 1.978 1.972 1.970 1.982 1.964 0.007
0.008 0.008 0.006 0.004 0.222 0.233 0.206
18 11.154 0.352 0.229 1.958 1.982 1.969 1.977 1.969 0.008
0.006 0.009 0.008 0.009 0.204 0.232 0.242
19 11.135 0.315 0.251 1.949 1.974 1.963 1.975 1.961 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.230
20 11.147 0.295 0.296 1.971 1.977 1.967 1.971 1.977 0.005
0.007 0.008 0.007 0.005 0.211 0.229 0.220
21 11.135 0.315 0.250 1.949 1.974 1.963 1.975 1.961 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.230
22 11.147 0.294 0.296 1.971 1.977 1.966 1.971 1.977 0.005
0.007 0.008 0.007 0.005 0.212 0.229 0.221
23 11.132 0.325 0.245 1.955 1.975 1.962 1.975 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.232 0.228
24 11.148 0.322 0.250 1.965 1.976 1.967 1.977 1.948 0.009
0.008 0.010 0.007 0.009 0.232 0.235 0.234
37 11.195 0.385 0.211 1.976 1.979 1.975 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.231 0.224 0.234
38 11.176 0.357 0.225 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 11.174 0.341 0.233 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.234
40 11.184 0.365 0.221 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.230
41 11.175 0.341 0.233 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.234
42 11.184 0.366 0.221 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.185 0.369 0.219 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
44 11.181 0.344 0.235 1.975 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.232
45 11.180 0.358 0.225 1.973 1.979 1.973 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.227 0.225 0.236
46 11.170 0.334 0.237 1.976 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.005 0.233 0.228 0.229
47 11.185 0.368 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
48 11.180 0.343 0.236 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 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 11.171 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 0.231 0.232
63 11.167 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
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
65 11.168 0.328 0.239 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
67 11.172 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.177 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 0.231 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 0.229 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 11.175 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 0.229 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 0.006 0.228 0.229 0.228
92 11.183 0.372 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 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 0.229 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 2.074 0.538 0.033 0.217 0.229 0.223 0.107 0.071 0.110
0.132 0.093 0.080 0.103 0.139
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0232
* Maximum dynamic memory allocated = 336 MB
siesta: ==============================
Begin CG move = 27
==============================
outcoor: Atomic coordinates (fractional):
0.46575250 0.43545312 0.38393729 1 1 O
0.48473036 0.91889550 0.37591409 1 2 O
0.98646530 0.17174187 0.37578356 1 3 O
0.98225764 0.67324652 0.37773422 1 4 O
0.64888535 0.17168934 0.37590045 1 5 O
0.65328815 0.67330494 0.37778719 1 6 O
0.81801470 0.42324325 0.37615484 1 7 O
0.81771416 0.92337913 0.37406295 1 8 O
0.17001205 0.43557433 0.38391611 1 9 O
0.15067692 0.91884610 0.37597576 1 10 O
0.31772021 0.16561264 0.37672390 1 11 O
0.31765663 0.65871032 0.38150269 1 12 O
0.65216601 0.33815066 0.36800096 2 13 Zn
0.65194213 0.83760050 0.36638606 2 14 Zn
0.98354290 0.33817923 0.36803859 2 15 Zn
0.98346429 0.83757716 0.36645709 2 16 Zn
0.31768346 0.32528339 0.36463373 2 17 Zn
0.31771068 0.83670359 0.36810943 2 18 Zn
0.48484537 0.08573204 0.36580531 2 19 Zn
0.50139323 0.59714571 0.36173922 2 20 Zn
0.15047404 0.08561862 0.36583361 2 21 Zn
0.13420638 0.59703979 0.36174285 2 22 Zn
0.81774344 0.08955223 0.36597439 2 23 Zn
0.81777501 0.58956655 0.36741594 2 24 Zn
0.64738672 0.33250975 0.32455732 1 25 O
0.65057539 0.82803505 0.32284787 1 26 O
0.98805038 0.33281791 0.32458740 1 27 O
0.98484384 0.82817620 0.32291701 1 28 O
0.31769800 0.33217729 0.32369633 1 29 O
0.31767753 0.82907358 0.32481360 1 30 O
0.48376913 0.08114287 0.32229122 1 31 O
0.48249348 0.58137377 0.32138152 1 32 O
0.15182269 0.08105963 0.32233530 1 33 O
0.15280224 0.58135692 0.32134820 1 34 O
0.81752513 0.08205968 0.32230448 1 35 O
0.81739840 0.58043786 0.32304325 1 36 O
0.81770731 0.41184439 0.31046695 2 37 Zn
0.81771953 0.91320621 0.30967886 2 38 Zn
0.15067661 0.41206417 0.30896079 2 39 Zn
0.15148809 0.91272125 0.30967053 2 40 Zn
0.48478335 0.41204772 0.30900535 2 41 Zn
0.48394689 0.91275893 0.30969576 2 42 Zn
0.65060062 0.16487333 0.30919170 2 43 Zn
0.65365867 0.66320425 0.30779312 2 44 Zn
0.31772603 0.16333105 0.30872438 2 45 Zn
0.31768972 0.66984823 0.30748997 2 46 Zn
0.98479759 0.16500830 0.30931796 2 47 Zn
0.98128376 0.66325619 0.30794012 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
0.31704046 0.51227398 0.39485594 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 -7.8873 D
Electric field for dipole correction = 0.000000 0.000000 0.002180 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0689 -117981.0209 -117981.1027 0.1889 -4.9174
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: 2 -118003.8872 -117978.9837 -117979.0634 1.0136 -3.4070
Dipole moment in unit cell = 0.0000 0.0000 -7.3448 D
Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e
siesta: 3 -117980.9828 -117981.0183 -117981.0960 0.0438 -5.0049
Dipole moment in unit cell = 0.0000 0.0000 -7.1165 D
Electric field for dipole correction = 0.000000 0.000000 0.001967 Ry/Bohr/e
siesta: 4 -117980.9734 -117981.0156 -117981.0905 0.0411 -5.0273
Dipole moment in unit cell = 0.0000 0.0000 -7.0986 D
Electric field for dipole correction = 0.000000 0.000000 0.001962 Ry/Bohr/e
siesta: 5 -117980.9710 -117981.0152 -117981.0943 0.0405 -5.0286
Dipole moment in unit cell = 0.0000 0.0000 -6.9828 D
Electric field for dipole correction = 0.000000 0.000000 0.001930 Ry/Bohr/e
siesta: 6 -117980.9628 -117981.0116 -117981.0907 0.0368 -5.0350
Dipole moment in unit cell = 0.0000 0.0000 -7.0103 D
Electric field for dipole correction = 0.000000 0.000000 0.001938 Ry/Bohr/e
siesta: 7 -117980.9606 -117981.0085 -117981.0892 0.0344 -5.0291
Dipole moment in unit cell = 0.0000 0.0000 -6.8805 D
Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e
siesta: 8 -117980.9560 -117980.9913 -117981.0715 0.0221 -5.0253
Dipole moment in unit cell = 0.0000 0.0000 -6.9479 D
Electric field for dipole correction = 0.000000 0.000000 0.001920 Ry/Bohr/e
siesta: 9 -117980.9584 -117980.9749 -117981.0582 0.0526 -5.0045
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: 10 -117980.9586 -117980.9640 -117981.0468 0.0098 -5.0070
Dipole moment in unit cell = 0.0000 0.0000 -6.8686 D
Electric field for dipole correction = 0.000000 0.000000 0.001898 Ry/Bohr/e
siesta: 11 -117980.9602 -117980.9567 -117981.0383 0.0131 -5.0071
Dipole moment in unit cell = 0.0000 0.0000 -6.8293 D
Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e
siesta: 12 -117980.9584 -117980.9506 -117981.0311 0.0090 -5.0135
Dipole moment in unit cell = 0.0000 0.0000 -6.8386 D
Electric field for dipole correction = 0.000000 0.000000 0.001890 Ry/Bohr/e
siesta: 13 -117980.9583 -117980.9461 -117981.0269 0.0123 -5.0151
Dipole moment in unit cell = 0.0000 0.0000 -6.8606 D
Electric field for dipole correction = 0.000000 0.000000 0.001896 Ry/Bohr/e
siesta: 14 -117980.9574 -117980.9456 -117981.0259 0.0080 -5.0139
Dipole moment in unit cell = 0.0000 0.0000 -6.8699 D
Electric field for dipole correction = 0.000000 0.000000 0.001899 Ry/Bohr/e
siesta: 15 -117980.9560 -117980.9443 -117981.0246 0.0121 -5.0177
Dipole moment in unit cell = 0.0000 0.0000 -6.8700 D
Electric field for dipole correction = 0.000000 0.000000 0.001899 Ry/Bohr/e
siesta: 16 -117980.9557 -117980.9444 -117981.0249 0.0109 -5.0192
Dipole moment in unit cell = 0.0000 0.0000 -6.8914 D
Electric field for dipole correction = 0.000000 0.000000 0.001905 Ry/Bohr/e
siesta: 17 -117980.9552 -117980.9447 -117981.0253 0.0043 -5.0188
Dipole moment in unit cell = 0.0000 0.0000 -6.8930 D
Electric field for dipole correction = 0.000000 0.000000 0.001905 Ry/Bohr/e
siesta: 18 -117980.9550 -117980.9456 -117981.0262 0.0033 -5.0201
Dipole moment in unit cell = 0.0000 0.0000 -6.9055 D
Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e
siesta: 19 -117980.9547 -117980.9467 -117981.0273 0.0025 -5.0201
Dipole moment in unit cell = 0.0000 0.0000 -6.9109 D
Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e
siesta: 20 -117980.9547 -117980.9472 -117981.0278 0.0028 -5.0199
Dipole moment in unit cell = 0.0000 0.0000 -6.9075 D
Electric field for dipole correction = 0.000000 0.000000 0.001909 Ry/Bohr/e
siesta: 21 -117980.9547 -117980.9469 -117981.0276 0.0018 -5.0199
Dipole moment in unit cell = 0.0000 0.0000 -6.9018 D
Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e
siesta: 22 -117980.9546 -117980.9474 -117981.0280 0.0017 -5.0203
Dipole moment in unit cell = 0.0000 0.0000 -6.9039 D
Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e
siesta: 23 -117980.9546 -117980.9490 -117981.0297 0.0014 -5.0204
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: 24 -117980.9546 -117980.9502 -117981.0310 0.0012 -5.0207
Dipole moment in unit cell = 0.0000 0.0000 -6.9027 D
Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e
siesta: 25 -117980.9547 -117980.9502 -117981.0309 0.0012 -5.0207
Dipole moment in unit cell = 0.0000 0.0000 -6.9028 D
Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e
siesta: 26 -117980.9546 -117980.9502 -117981.0309 0.0010 -5.0207
Dipole moment in unit cell = 0.0000 0.0000 -6.9017 D
Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e
siesta: 27 -117980.9546 -117980.9514 -117981.0322 0.0008 -5.0205
Dipole moment in unit cell = 0.0000 0.0000 -6.9012 D
Electric field for dipole correction = 0.000000 0.000000 0.001908 Ry/Bohr/e
siesta: 28 -117980.9546 -117980.9516 -117981.0324 0.0008 -5.0206
Dipole moment in unit cell = 0.0000 0.0000 -6.9007 D
Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e
siesta: 29 -117980.9545 -117980.9524 -117981.0332 0.0005 -5.0204
Dipole moment in unit cell = 0.0000 0.0000 -6.9004 D
Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e
siesta: 30 -117980.9546 -117980.9526 -117981.0334 0.0005 -5.0204
Dipole moment in unit cell = 0.0000 0.0000 -6.8998 D
Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e
siesta: E_KS(eV) = -117980.9532
siesta: Atomic forces (eV/Ang):
1 -0.147706 0.055404 -0.066641
2 0.048921 0.014010 0.067105
3 0.003510 -0.027136 0.090898
4 -0.014755 0.020874 0.280321
5 0.011034 -0.017890 0.065979
6 0.021939 0.030455 0.268351
7 -0.034613 -0.061865 0.222497
8 -0.005589 -0.120081 0.119629
9 -0.071965 -0.058962 -0.104000
10 -0.041844 0.013082 0.066116
11 -0.013613 -0.050305 0.116937
12 -0.001562 -0.483193 0.151368
13 -0.156382 0.037122 -0.024670
14 -0.052204 0.077076 -0.085489
15 0.149286 0.036376 -0.051199
16 0.056080 0.088626 -0.078353
17 0.027598 -0.400822 -0.230620
18 -0.005711 0.102214 -0.077784
19 -0.008820 -0.036992 0.023291
20 0.261576 0.087377 -0.364878
21 0.042894 -0.034323 0.012611
22 -0.274756 0.143397 -0.438189
23 -0.030302 0.105592 -0.091043
24 -0.023581 -0.050303 -0.057123
25 0.067838 -0.039177 0.027379
26 -0.032244 0.027012 -0.025566
27 -0.062527 -0.041148 0.026818
28 0.032476 0.030573 -0.026769
29 -0.002792 -0.022885 -0.159072
30 0.003151 -0.090827 -0.048344
31 0.049086 0.016796 -0.003661
32 -0.016181 0.026911 0.054970
33 -0.063488 0.018829 -0.011626
34 0.018523 0.030291 0.080469
35 0.016437 0.033696 -0.012013
36 0.001574 0.048199 0.008952
37 -0.002550 0.113990 0.019717
38 0.001956 -0.047379 -0.015462
39 0.049632 0.054077 -0.112039
40 -0.027601 -0.013426 0.008895
41 -0.055170 0.056454 -0.120298
42 0.018595 -0.020694 0.002301
43 0.024121 0.008127 -0.050544
44 -0.014095 0.000294 0.010946
45 -0.003721 -0.043101 -0.022406
46 -0.001404 0.072445 0.025394
47 -0.017343 0.010774 -0.065898
48 0.014471 -0.002487 0.041974
49 -0.001514 -0.031894 0.592335
50 -0.001510 -0.056841 0.268979
51 0.037733 0.007753 0.185983
52 0.063944 -0.078730 0.341732
53 -0.035261 0.007476 0.198693
54 -0.061438 -0.086254 0.342860
55 -0.023923 0.072783 0.536798
56 -0.022157 -0.020454 0.202844
57 0.018029 0.068941 0.482430
58 0.014924 -0.030883 0.147018
59 -0.001059 0.084471 0.451746
60 0.001904 0.037909 0.128304
61 -0.011089 0.036038 0.128510
62 -0.004379 -0.060477 0.020952
63 0.035840 0.038712 0.099449
64 0.036791 -0.009343 -0.007437
65 -0.016057 0.035278 0.105581
66 -0.026463 -0.008348 0.005838
67 -0.001945 -0.087582 -0.130853
68 -0.000794 0.080404 -0.159497
69 -0.063751 -0.081255 -0.075311
70 -0.022905 0.044049 -0.057993
71 0.069361 -0.078114 -0.082407
72 0.026644 0.053663 -0.064328
73 0.001307 -0.001553 -0.056513
74 -0.001244 0.017372 -0.018002
75 -0.003061 -0.002067 -0.041783
76 -0.004881 0.013721 0.008619
77 0.006178 -0.002569 -0.046054
78 0.010870 0.011565 -0.001138
79 0.000481 0.016212 0.013283
80 0.000443 -0.017804 0.017954
81 0.009588 0.015846 -0.008216
82 0.005200 -0.013871 0.012748
83 -0.007343 0.015787 -0.002480
84 -0.004050 -0.016697 0.020293
85 -0.003173 0.032934 0.102420
86 -0.004953 0.039981 0.079463
87 -0.002061 0.035656 0.102715
88 -0.003880 0.042197 0.074849
89 0.003117 0.031206 0.109451
90 0.005857 0.039323 0.084603
91 -0.005052 -0.029536 -0.103129
92 -0.002716 -0.007855 -0.108161
93 0.000587 -0.028339 -0.098648
94 0.001217 -0.007396 -0.104722
95 0.003526 -0.032271 -0.111316
96 0.000973 -0.002691 -0.105047
97 0.000233 0.023558 0.153652
98 0.001076 0.019992 0.161474
99 0.000819 0.023248 0.152172
100 0.001675 0.020650 0.159723
101 -0.000512 0.022073 0.151908
102 -0.001125 0.020091 0.160244
103 0.002093 -0.015051 0.014355
104 0.002098 -0.021466 0.014975
105 -0.002297 -0.014014 0.014664
106 -0.001492 -0.020134 0.013604
107 0.000612 -0.012964 0.015774
108 0.000592 -0.019366 0.017147
109 0.000898 -0.169836 -0.167642
110 0.001013 -0.169963 -0.172768
111 -0.000936 -0.168885 -0.167948
112 -0.001046 -0.169346 -0.172293
113 -0.001031 -0.168030 -0.168293
114 -0.000891 -0.170462 -0.171651
115 -0.001384 0.067625 -0.202250
116 -0.001832 0.072044 -0.203477
117 0.000615 0.067237 -0.201041
118 -0.000025 0.070272 -0.204449
119 0.000464 0.064989 -0.203917
120 -0.000011 0.071716 -0.203550
121 -0.000419 0.067675 -0.342221
122 -0.000472 0.065982 -0.338740
123 0.000011 0.068616 -0.337051
124 0.000260 0.066992 -0.335643
125 0.000255 0.067056 -0.350146
126 0.000394 0.064682 -0.350079
127 -0.000055 -0.029886 -0.205423
128 -0.000029 -0.030649 -0.207617
129 0.000039 -0.030742 -0.210358
130 -0.000042 -0.031108 -0.209784
131 0.000031 -0.028763 -0.197119
132 0.000002 -0.029032 -0.196006
133 0.235094 0.203578 0.118089
----------------------------------------
Tot -0.009292 -0.368088 -1.439039
----------------------------------------
Max 0.592335
Res 0.115647 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.483193 constrained
Stress-tensor-Voigt (kbar): -20.24 -19.90 -9.47 -0.01 -0.16 -0.05
(Free)E + p*V (eV/cell) -117926.3109
Target enthalpy (eV/cell) -117981.0339
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.742 1.821 -0.019 1.727 1.724 1.732 -0.092 -0.082 -0.099
0.007 0.005 0.004 0.007 0.008
2 6.749 1.846 -0.027 1.667 1.900 1.624 -0.080 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.750 1.847 -0.027 1.640 1.908 1.645 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.768 1.855 -0.032 1.644 1.890 1.671 -0.078 -0.137 -0.076
0.007 0.007 0.005 0.006 0.006
5 6.748 1.847 -0.027 1.640 1.907 1.644 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.767 1.855 -0.032 1.644 1.889 1.670 -0.078 -0.137 -0.075
0.007 0.007 0.005 0.006 0.006
7 6.770 1.841 -0.028 1.643 1.928 1.655 -0.078 -0.143 -0.076
0.007 0.006 0.003 0.006 0.006
8 6.746 1.845 -0.026 1.640 1.899 1.647 -0.076 -0.136 -0.077
0.007 0.006 0.004 0.006 0.007
9 6.749 1.821 -0.021 1.730 1.725 1.740 -0.093 -0.082 -0.102
0.007 0.005 0.004 0.007 0.008
10 6.749 1.846 -0.027 1.667 1.900 1.625 -0.080 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.760 1.852 -0.030 1.663 1.901 1.634 -0.073 -0.137 -0.079
0.006 0.006 0.004 0.006 0.007
12 6.755 1.818 -0.021 1.730 1.730 1.746 -0.102 -0.083 -0.093
0.009 0.008 0.004 0.004 0.006
25 6.796 1.859 -0.041 1.762 1.741 1.748 -0.103 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.751 1.753 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.006 0.008 0.006
27 6.796 1.858 -0.041 1.762 1.741 1.748 -0.103 -0.104 -0.098
0.007 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.751 1.753 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.006 0.008 0.006
29 6.818 1.858 -0.044 1.782 1.735 1.766 -0.108 -0.100 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.757 1.738 1.756 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.804 1.859 -0.042 1.754 1.760 1.747 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.820 1.859 -0.045 1.773 1.736 1.777 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.804 1.859 -0.042 1.754 1.760 1.747 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
34 6.820 1.859 -0.045 1.773 1.736 1.777 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.041 1.752 1.754 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.793 1.859 -0.040 1.740 1.761 1.743 -0.098 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.812 1.855 -0.041 1.760 1.754 1.760 -0.102 -0.105 -0.102
0.007 0.007 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 6.827 1.854 -0.042 1.770 1.758 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 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.826 1.854 -0.042 1.770 1.758 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.757 1.757 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 1.767 -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 1.761 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 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
59 6.817 1.856 -0.042 1.760 1.760 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.769 1.760 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 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 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 11.163 0.366 0.224 1.969 1.979 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.232 0.209
14 11.128 0.307 0.258 1.952 1.974 1.961 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.233
15 11.162 0.365 0.224 1.969 1.979 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.232 0.209
16 11.127 0.307 0.258 1.952 1.974 1.961 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.230 0.236 0.232
17 11.148 0.307 0.284 1.979 1.971 1.970 1.982 1.965 0.007
0.008 0.008 0.006 0.004 0.222 0.233 0.205
18 11.143 0.337 0.235 1.956 1.981 1.967 1.976 1.968 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.242
19 11.136 0.315 0.250 1.950 1.974 1.963 1.974 1.961 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.230
20 11.148 0.294 0.296 1.970 1.978 1.968 1.971 1.976 0.005
0.007 0.008 0.007 0.006 0.211 0.231 0.219
21 11.136 0.315 0.250 1.950 1.974 1.963 1.974 1.961 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.230
22 11.147 0.293 0.298 1.970 1.978 1.968 1.971 1.976 0.005
0.007 0.008 0.007 0.006 0.210 0.231 0.219
23 11.127 0.315 0.250 1.953 1.974 1.961 1.975 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.229
24 11.146 0.318 0.252 1.964 1.976 1.966 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.231 0.236 0.233
37 11.197 0.388 0.209 1.976 1.979 1.975 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.224 0.233
38 11.178 0.360 0.223 1.973 1.979 1.971 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.231
39 11.174 0.342 0.232 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.233
40 11.185 0.367 0.220 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
41 11.174 0.342 0.232 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.233
42 11.186 0.367 0.221 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
43 11.190 0.376 0.215 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
44 11.183 0.349 0.232 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.233
45 11.182 0.361 0.224 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.226 0.225 0.236
46 11.174 0.341 0.233 1.976 1.978 1.973 1.979 1.976 0.005
0.006 0.007 0.005 0.005 0.233 0.228 0.230
47 11.189 0.376 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
48 11.182 0.348 0.232 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 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 0.228 0.233
62 11.171 0.326 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.232
63 11.168 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
65 11.169 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
66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
67 11.173 0.340 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
68 11.177 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 0.231 0.231
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
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 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.172 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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.229 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 2.080 0.530 0.034 0.211 0.230 0.215 0.115 0.076 0.113
0.136 0.097 0.079 0.104 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 340 MB
siesta: ==============================
Begin CG move = 28
==============================
outcoor: Atomic coordinates (fractional):
0.46569898 0.43570639 0.38408012 1 1 O
0.48496123 0.91904333 0.37590255 1 2 O
0.98661939 0.17183077 0.37574657 1 3 O
0.98253623 0.67300512 0.37771892 1 4 O
0.64873690 0.17175026 0.37586153 1 5 O
0.65303611 0.67307491 0.37776669 1 6 O
0.81802169 0.42323107 0.37605919 1 7 O
0.81771206 0.92326543 0.37406462 1 8 O
0.16980587 0.43575439 0.38406184 1 9 O
0.15044929 0.91899010 0.37596794 1 10 O
0.31771480 0.16591730 0.37664580 1 11 O
0.31763282 0.65844598 0.38150937 1 12 O
0.65193836 0.33824283 0.36800591 2 13 Zn
0.65198162 0.83752036 0.36639523 2 14 Zn
0.98388913 0.33833003 0.36804604 2 15 Zn
0.98343806 0.83750241 0.36646089 2 16 Zn
0.31769700 0.32553872 0.36468181 2 17 Zn
0.31770617 0.83687144 0.36808652 2 18 Zn
0.48474001 0.08576485 0.36581543 2 19 Zn
0.50113811 0.59719935 0.36164276 2 20 Zn
0.15060836 0.08564699 0.36584512 2 21 Zn
0.13444062 0.59711919 0.36163379 2 22 Zn
0.81771588 0.08970179 0.36594353 2 23 Zn
0.81776039 0.58972291 0.36734496 2 24 Zn
0.64740131 0.33242136 0.32452526 1 25 O
0.65055964 0.82805662 0.32281492 1 26 O
0.98803702 0.33271643 0.32456073 1 27 O
0.98486596 0.82819052 0.32288085 1 28 O
0.31770233 0.33213603 0.32367989 1 29 O
0.31767591 0.82884192 0.32478422 1 30 O
0.48380083 0.08113142 0.32223826 1 31 O
0.48256356 0.58132906 0.32136498 1 32 O
0.15178548 0.08104334 0.32228095 1 33 O
0.15274132 0.58130370 0.32133164 1 34 O
0.81753080 0.08207940 0.32224489 1 35 O
0.81740725 0.58038889 0.32300033 1 36 O
0.81770524 0.41183054 0.31044396 2 37 Zn
0.81772372 0.91317521 0.30966756 2 38 Zn
0.15073211 0.41209818 0.30891765 2 39 Zn
0.15148296 0.91268586 0.30966495 2 40 Zn
0.48472055 0.41208283 0.30895852 2 41 Zn
0.48394364 0.91271507 0.30968761 2 42 Zn
0.65060264 0.16482784 0.30915757 2 43 Zn
0.65387356 0.66325399 0.30778263 2 44 Zn
0.31772119 0.16328661 0.30867301 2 45 Zn
0.31768661 0.66970437 0.30750112 2 46 Zn
0.98480034 0.16495513 0.30929873 2 47 Zn
0.98108027 0.66330300 0.30792455 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
0.31721673 0.51271095 0.39506474 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 29
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -6.6958 D
Electric field for dipole correction = 0.000000 0.000000 0.001851 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117980.9605 -117980.9396 -117981.0203 0.0173 -5.0286
Dipole moment in unit cell = 0.0000 0.0000 -12.9317 D
Electric field for dipole correction = 0.000000 0.000000 0.003574 Ry/Bohr/e
siesta: 2 -117982.8018 -117980.6938 -117980.7783 0.8763 -3.8871
Dipole moment in unit cell = 0.0000 0.0000 -6.9156 D
Electric field for dipole correction = 0.000000 0.000000 0.001911 Ry/Bohr/e
siesta: 3 -117980.9581 -117980.9374 -117981.0080 0.0147 -5.0084
Dipole moment in unit cell = 0.0000 0.0000 -6.9243 D
Electric field for dipole correction = 0.000000 0.000000 0.001914 Ry/Bohr/e
siesta: 4 -117980.9582 -117980.9375 -117981.0176 0.0145 -5.0077
Dipole moment in unit cell = 0.0000 0.0000 -6.8894 D
Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e
siesta: 5 -117980.9575 -117980.9389 -117981.0188 0.0138 -5.0128
Dipole moment in unit cell = 0.0000 0.0000 -6.8694 D
Electric field for dipole correction = 0.000000 0.000000 0.001899 Ry/Bohr/e
siesta: 6 -117980.9572 -117980.9399 -117981.0203 0.0132 -5.0157
Dipole moment in unit cell = 0.0000 0.0000 -6.8555 D
Electric field for dipole correction = 0.000000 0.000000 0.001895 Ry/Bohr/e
siesta: 7 -117980.9570 -117980.9491 -117981.0299 0.0051 -5.0270
Dipole moment in unit cell = 0.0000 0.0000 -6.8460 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 8 -117980.9569 -117980.9514 -117981.0329 0.0055 -5.0287
Dipole moment in unit cell = 0.0000 0.0000 -6.8813 D
Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e
siesta: 9 -117980.9570 -117980.9530 -117981.0348 0.0028 -5.0239
Dipole moment in unit cell = 0.0000 0.0000 -6.8885 D
Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e
siesta: 10 -117980.9568 -117980.9535 -117981.0344 0.0018 -5.0220
Dipole moment in unit cell = 0.0000 0.0000 -6.9115 D
Electric field for dipole correction = 0.000000 0.000000 0.001910 Ry/Bohr/e
siesta: 11 -117980.9567 -117980.9545 -117981.0354 0.0011 -5.0170
Dipole moment in unit cell = 0.0000 0.0000 -6.8883 D
Electric field for dipole correction = 0.000000 0.000000 0.001904 Ry/Bohr/e
siesta: 12 -117980.9567 -117980.9554 -117981.0361 0.0016 -5.0187
Dipole moment in unit cell = 0.0000 0.0000 -6.8910 D
Electric field for dipole correction = 0.000000 0.000000 0.001905 Ry/Bohr/e
siesta: 13 -117980.9568 -117980.9555 -117981.0364 0.0011 -5.0181
Dipole moment in unit cell = 0.0000 0.0000 -6.8830 D
Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e
siesta: 14 -117980.9568 -117980.9558 -117981.0367 0.0004 -5.0187
Dipole moment in unit cell = 0.0000 0.0000 -6.8839 D
Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e
siesta: E_KS(eV) = -117980.9559
siesta: Atomic forces (eV/Ang):
1 -0.133978 0.046359 -0.090519
2 0.007875 -0.010472 0.068422
3 -0.016252 -0.031976 0.092175
4 -0.040344 0.045856 0.271229
5 0.027203 -0.017549 0.073213
6 0.037783 0.049792 0.261327
7 -0.033837 -0.052395 0.226598
8 -0.003637 -0.076263 0.111567
9 0.007151 -0.023373 -0.109438
10 -0.002076 -0.009729 0.066464
11 -0.010121 -0.081757 0.130012
12 0.002710 -0.375215 0.126346
13 -0.133491 0.029469 -0.029053
14 -0.056956 0.074814 -0.089210
15 0.109194 0.020638 -0.051069
16 0.059040 0.083122 -0.077195
17 0.018709 -0.302120 -0.208160
18 -0.004215 0.091138 -0.066807
19 -0.001357 -0.028746 -0.001733
20 0.231887 0.065418 -0.289922
21 0.025091 -0.026018 -0.011817
22 -0.238386 0.096223 -0.335602
23 -0.018553 0.073476 -0.086059
24 -0.015452 -0.070058 -0.030490
25 0.053182 -0.025173 0.030816
26 -0.027783 0.019880 -0.013348
27 -0.049046 -0.026652 0.027174
28 0.027418 0.023634 -0.012073
29 -0.002843 -0.016159 -0.138013
30 0.003095 -0.065276 -0.032311
31 0.039243 0.012311 0.014471
32 -0.015744 0.028055 0.023385
33 -0.051048 0.014544 0.008726
34 0.017721 0.032813 0.043132
35 0.013679 0.024330 0.011761
36 0.002076 0.049643 0.017368
37 -0.001185 0.098717 0.022781
38 -0.000452 -0.038311 -0.012888
39 0.046047 0.024286 -0.086048
40 -0.020519 -0.008318 0.008836
41 -0.039956 0.031497 -0.096408
42 0.012862 -0.012624 0.005577
43 0.020579 0.010334 -0.036691
44 -0.028582 -0.003431 0.011478
45 -0.003193 -0.034004 0.002233
46 -0.004249 0.081513 -0.001276
47 -0.016683 0.014234 -0.059568
48 0.031719 -0.009795 0.038964
49 -0.001606 -0.030721 0.584673
50 -0.001564 -0.057928 0.261777
51 0.038735 0.009115 0.170473
52 0.064606 -0.079458 0.335898
53 -0.036237 0.008692 0.181964
54 -0.062054 -0.086778 0.336498
55 -0.024355 0.073938 0.524817
56 -0.021892 -0.021757 0.198524
57 0.018300 0.070046 0.472376
58 0.014791 -0.032177 0.141351
59 -0.000862 0.087057 0.436308
60 0.001841 0.034658 0.130358
61 -0.010282 0.035355 0.128793
62 -0.004593 -0.060560 0.018568
63 0.037252 0.036382 0.099087
64 0.036157 -0.005976 -0.008666
65 -0.018295 0.033209 0.105562
66 -0.025575 -0.005308 0.004413
67 -0.002143 -0.088699 -0.133945
68 -0.000993 0.080245 -0.158018
69 -0.065276 -0.083634 -0.076070
70 -0.022189 0.045876 -0.058122
71 0.071063 -0.079654 -0.083578
72 0.026116 0.055075 -0.064369
73 0.001204 -0.001398 -0.056896
74 -0.001236 0.017130 -0.017943
75 -0.003299 -0.001643 -0.041730
76 -0.004728 0.013167 0.008825
77 0.006484 -0.002205 -0.046231
78 0.010726 0.011076 -0.000894
79 0.000496 0.016373 0.014556
80 0.000469 -0.017949 0.017203
81 0.009870 0.016224 -0.007793
82 0.005206 -0.014118 0.012268
83 -0.007657 0.016058 -0.001832
84 -0.004074 -0.016870 0.019810
85 -0.003247 0.032614 0.102498
86 -0.005023 0.040299 0.079306
87 -0.002142 0.035137 0.102253
88 -0.003882 0.042614 0.074991
89 0.003269 0.030857 0.109324
90 0.005921 0.039637 0.084495
91 -0.005316 -0.029294 -0.103644
92 -0.002674 -0.008056 -0.107900
93 0.000658 -0.028136 -0.098881
94 0.001224 -0.007520 -0.104508
95 0.003724 -0.031990 -0.111867
96 0.000928 -0.002967 -0.104829
97 0.000251 0.023708 0.153824
98 0.001078 0.019856 0.161560
99 0.000842 0.023352 0.152245
100 0.001707 0.020549 0.159762
101 -0.000536 0.022183 0.152022
102 -0.001139 0.019994 0.160289
103 0.002089 -0.015099 0.014545
104 0.002083 -0.021431 0.014924
105 -0.002327 -0.014072 0.014926
106 -0.001489 -0.020065 0.013572
107 0.000644 -0.013016 0.016006
108 0.000593 -0.019334 0.017107
109 0.000917 -0.169966 -0.167710
110 0.001027 -0.169873 -0.172826
111 -0.000965 -0.169019 -0.168002
112 -0.001067 -0.169260 -0.172352
113 -0.001018 -0.168149 -0.168331
114 -0.000890 -0.170391 -0.171688
115 -0.001408 0.067579 -0.202307
116 -0.001837 0.072086 -0.203469
117 0.000640 0.067202 -0.201115
118 -0.000017 0.070309 -0.204442
119 0.000461 0.064958 -0.204030
120 -0.000015 0.071767 -0.203545
121 -0.000417 0.067674 -0.342324
122 -0.000462 0.065946 -0.338841
123 0.000007 0.068608 -0.337156
124 0.000267 0.066942 -0.335762
125 0.000253 0.067053 -0.350239
126 0.000399 0.064647 -0.350195
127 -0.000055 -0.029870 -0.205286
128 -0.000030 -0.030630 -0.207487
129 0.000039 -0.030727 -0.210222
130 -0.000042 -0.031089 -0.209654
131 0.000030 -0.028748 -0.196982
132 0.000003 -0.029013 -0.195877
133 0.146978 0.091370 0.048422
----------------------------------------
Tot -0.011230 -0.381254 -1.343026
----------------------------------------
Max 0.584673
Res 0.108937 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.375215 constrained
Stress-tensor-Voigt (kbar): -20.15 -19.89 -9.46 -0.01 -0.16 -0.03
(Free)E + p*V (eV/cell) -117926.4373
Target enthalpy (eV/cell) -117981.0368
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 1.820 -0.019 1.728 1.723 1.732 -0.092 -0.082 -0.099
0.007 0.005 0.004 0.007 0.008
2 6.749 1.846 -0.027 1.667 1.901 1.625 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.750 1.847 -0.027 1.640 1.908 1.645 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.768 1.855 -0.032 1.644 1.890 1.671 -0.078 -0.137 -0.076
0.007 0.007 0.005 0.006 0.006
5 6.748 1.847 -0.027 1.640 1.907 1.644 -0.074 -0.139 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.767 1.855 -0.032 1.644 1.889 1.670 -0.078 -0.137 -0.075
0.007 0.007 0.005 0.006 0.006
7 6.770 1.841 -0.028 1.643 1.928 1.654 -0.078 -0.143 -0.076
0.007 0.006 0.003 0.006 0.006
8 6.746 1.845 -0.026 1.640 1.899 1.647 -0.076 -0.136 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.746 1.821 -0.020 1.730 1.723 1.737 -0.093 -0.082 -0.101
0.007 0.005 0.004 0.007 0.008
10 6.749 1.846 -0.027 1.667 1.900 1.625 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.761 1.851 -0.030 1.663 1.902 1.634 -0.073 -0.137 -0.079
0.006 0.006 0.004 0.006 0.007
12 6.757 1.818 -0.022 1.735 1.729 1.747 -0.103 -0.083 -0.094
0.009 0.008 0.004 0.004 0.006
25 6.796 1.859 -0.040 1.761 1.740 1.748 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.751 1.754 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.796 1.859 -0.040 1.761 1.740 1.748 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.750 1.753 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.006 0.008 0.006
29 6.817 1.858 -0.044 1.782 1.735 1.765 -0.108 -0.100 -0.104
0.007 0.008 0.006 0.007 0.007
30 6.797 1.858 -0.040 1.757 1.739 1.757 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.804 1.859 -0.042 1.754 1.761 1.747 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.821 1.859 -0.045 1.773 1.735 1.778 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.804 1.859 -0.042 1.754 1.760 1.747 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
34 6.821 1.859 -0.045 1.773 1.735 1.777 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.041 1.752 1.755 1.749 -0.100 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
36 6.794 1.859 -0.040 1.740 1.762 1.743 -0.098 -0.108 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.812 1.855 -0.041 1.760 1.754 1.760 -0.102 -0.105 -0.102
0.007 0.007 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 6.827 1.854 -0.042 1.770 1.758 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.827 1.854 -0.042 1.770 1.758 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.757 1.757 1.761 -0.102 -0.108 -0.102
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 6.813 1.856 -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 6.824 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
59 6.818 1.856 -0.042 1.760 1.760 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.768 1.760 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 1.770 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 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.766 1.749 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 11.163 0.367 0.223 1.969 1.979 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.231 0.232 0.209
14 11.129 0.308 0.258 1.952 1.974 1.961 1.974 1.951 0.010
0.009 0.011 0.009 0.011 0.230 0.236 0.233
15 11.162 0.365 0.224 1.969 1.979 1.970 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.231 0.232 0.209
16 11.128 0.308 0.258 1.952 1.974 1.961 1.974 1.951 0.011
0.009 0.011 0.009 0.011 0.230 0.236 0.233
17 11.148 0.308 0.283 1.979 1.971 1.970 1.982 1.965 0.007
0.008 0.008 0.006 0.004 0.222 0.233 0.205
18 11.145 0.340 0.234 1.957 1.981 1.968 1.976 1.968 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.242
19 11.136 0.315 0.250 1.950 1.974 1.963 1.974 1.961 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.230
20 11.148 0.294 0.296 1.970 1.978 1.968 1.971 1.976 0.005
0.007 0.008 0.007 0.006 0.211 0.231 0.219
21 11.136 0.315 0.250 1.950 1.974 1.963 1.975 1.961 0.010
0.009 0.011 0.009 0.010 0.233 0.235 0.230
22 11.147 0.293 0.297 1.970 1.978 1.968 1.971 1.976 0.005
0.007 0.008 0.007 0.006 0.211 0.231 0.220
23 11.128 0.317 0.249 1.954 1.975 1.961 1.975 1.953 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.229
24 11.146 0.318 0.251 1.964 1.976 1.967 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.231 0.236 0.234
37 11.197 0.387 0.209 1.976 1.979 1.975 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.224 0.233
38 11.177 0.360 0.223 1.973 1.979 1.971 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.231
39 11.174 0.342 0.232 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.233
40 11.185 0.367 0.221 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
41 11.174 0.342 0.232 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.233
42 11.185 0.367 0.221 1.974 1.979 1.972 1.978 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 0.229 0.223 0.235
44 11.182 0.348 0.232 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.232
45 11.181 0.360 0.224 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.007 0.006 0.006 0.226 0.225 0.236
46 11.173 0.340 0.234 1.976 1.978 1.973 1.979 1.976 0.005
0.006 0.007 0.005 0.005 0.233 0.228 0.230
47 11.188 0.375 0.216 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.223 0.235
48 11.182 0.347 0.233 1.975 1.979 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 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 0.228 0.233
62 11.171 0.326 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.232
63 11.168 0.328 0.239 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
65 11.169 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
66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
67 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
68 11.177 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 0.231 0.231
69 11.176 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
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 0.345 0.229 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.172 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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.229 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 0.531 0.034 0.212 0.230 0.216 0.114 0.075 0.112
0.135 0.096 0.080 0.104 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 9. Mean atomic displacement = 0.0193
* Maximum dynamic memory allocated = 342 MB
siesta: ==============================
Begin CG move = 29
==============================
outcoor: Atomic coordinates (fractional):
0.46480334 0.43515711 0.38344051 1 1 O
0.48422900 0.91846071 0.37605371 1 2 O
0.98595726 0.17130112 0.37602408 1 3 O
0.98125077 0.67415731 0.37821315 1 4 O
0.64946787 0.17141776 0.37611486 1 5 O
0.65420940 0.67421537 0.37826270 1 6 O
0.81772480 0.42290725 0.37675771 1 7 O
0.81768996 0.92312487 0.37424045 1 8 O
0.17057416 0.43497060 0.38338141 1 9 O
0.15121711 0.91842587 0.37610307 1 10 O
0.31765185 0.16429642 0.37712661 1 11 O
0.31773673 0.65673743 0.38169200 1 12 O
0.65164684 0.33813091 0.36794155 2 13 Zn
0.65138634 0.83831893 0.36621840 2 14 Zn
0.98357606 0.33795437 0.36793722 2 15 Zn
0.98400443 0.83834039 0.36632214 2 16 Zn
0.31780114 0.32254934 0.36417728 2 17 Zn
0.31768773 0.83692921 0.36805672 2 18 Zn
0.48509219 0.08545105 0.36577772 2 19 Zn
0.50388687 0.59747121 0.36150332 2 20 Zn
0.15034768 0.08536756 0.36578619 2 21 Zn
0.13171143 0.59751734 0.36146341 2 22 Zn
0.81766131 0.08969928 0.36590979 2 23 Zn
0.81768619 0.58869484 0.36753996 2 24 Zn
0.64777977 0.33255024 0.32468591 1 25 O
0.65038996 0.82812107 0.32290676 1 26 O
0.98768766 0.33288011 0.32469690 1 27 O
0.98501076 0.82830619 0.32298583 1 28 O
0.31766449 0.33216543 0.32351188 1 29 O
0.31770647 0.82918466 0.32483291 1 30 O
0.48400794 0.08125685 0.32244437 1 31 O
0.48219509 0.58167904 0.32146005 1 32 O
0.15150220 0.08120102 0.32248247 1 33 O
0.15309416 0.58171622 0.32145893 1 34 O
0.81762152 0.08218128 0.32246940 1 35 O
0.81739349 0.58090427 0.32317651 1 36 O
0.81770282 0.41256750 0.31056029 2 37 Zn
0.81770563 0.91301459 0.30968555 2 38 Zn
0.15091205 0.41215049 0.30892629 2 39 Zn
0.15133522 0.91274975 0.30969856 2 40 Zn
0.48461489 0.41218174 0.30896300 2 41 Zn
0.48405854 0.91277811 0.30972477 2 42 Zn
0.65076157 0.16505677 0.30921549 2 43 Zn
0.65290246 0.66305859 0.30783747 2 44 Zn
0.31771213 0.16320238 0.30885369 2 45 Zn
0.31766309 0.67076931 0.30746061 2 46 Zn
0.98465636 0.16523777 0.30926804 2 47 Zn
0.98203736 0.66307326 0.30804162 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
0.31779412 0.51184278 0.39442391 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 -8.1150 D
Electric field for dipole correction = 0.000000 0.000000 0.002243 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1211 -117980.9254 -117981.0063 0.0865 -5.0271
Dipole moment in unit cell = 0.0000 0.0000 6.2031 D
Electric field for dipole correction = 0.000000 0.000000 -0.001715 Ry/Bohr/e
siesta: 2 -117999.1497 -117979.7751 -117979.8476 0.8522 -3.5312
Dipole moment in unit cell = 0.0000 0.0000 -7.3153 D
Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e
siesta: 3 -117981.0338 -117980.9358 -117981.0027 0.0453 -5.1096
Dipole moment in unit cell = 0.0000 0.0000 -7.3524 D
Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e
siesta: 4 -117981.0322 -117980.9363 -117981.0198 0.0441 -5.1045
Dipole moment in unit cell = 0.0000 0.0000 -7.1857 D
Electric field for dipole correction = 0.000000 0.000000 0.001986 Ry/Bohr/e
siesta: 5 -117981.0323 -117980.9409 -117981.0230 0.0373 -5.1002
Dipole moment in unit cell = 0.0000 0.0000 -7.3345 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 6 -117981.0255 -117980.9439 -117981.0290 0.0321 -5.0758
Dipole moment in unit cell = 0.0000 0.0000 -7.3431 D
Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e
siesta: 7 -117981.0246 -117980.9451 -117981.0251 0.0322 -5.0732
Dipole moment in unit cell = 0.0000 0.0000 -7.3720 D
Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e
siesta: 8 -117981.0270 -117980.9657 -117981.0454 0.0200 -5.0125
Dipole moment in unit cell = 0.0000 0.0000 -7.3359 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 9 -117981.0273 -117980.9707 -117981.0484 0.0167 -5.0113
Dipole moment in unit cell = 0.0000 0.0000 -7.1699 D
Electric field for dipole correction = 0.000000 0.000000 0.001982 Ry/Bohr/e
siesta: 10 -117981.0256 -117980.9837 -117981.0607 0.0194 -5.0277
Dipole moment in unit cell = 0.0000 0.0000 -7.1298 D
Electric field for dipole correction = 0.000000 0.000000 0.001971 Ry/Bohr/e
siesta: 11 -117981.0255 -117980.9871 -117981.0645 0.0167 -5.0341
Dipole moment in unit cell = 0.0000 0.0000 -7.0546 D
Electric field for dipole correction = 0.000000 0.000000 0.001950 Ry/Bohr/e
siesta: 12 -117981.0249 -117980.9928 -117981.0700 0.0067 -5.0436
Dipole moment in unit cell = 0.0000 0.0000 -7.0849 D
Electric field for dipole correction = 0.000000 0.000000 0.001958 Ry/Bohr/e
siesta: 13 -117981.0238 -117980.9972 -117981.0751 0.0056 -5.0469
Dipole moment in unit cell = 0.0000 0.0000 -7.1355 D
Electric field for dipole correction = 0.000000 0.000000 0.001972 Ry/Bohr/e
siesta: 14 -117981.0224 -117981.0030 -117981.0807 0.0044 -5.0469
Dipole moment in unit cell = 0.0000 0.0000 -7.1607 D
Electric field for dipole correction = 0.000000 0.000000 0.001979 Ry/Bohr/e
siesta: 15 -117981.0217 -117981.0059 -117981.0840 0.0034 -5.0486
Dipole moment in unit cell = 0.0000 0.0000 -7.1766 D
Electric field for dipole correction = 0.000000 0.000000 0.001984 Ry/Bohr/e
siesta: 16 -117981.0216 -117981.0088 -117981.0871 0.0023 -5.0519
Dipole moment in unit cell = 0.0000 0.0000 -7.1851 D
Electric field for dipole correction = 0.000000 0.000000 0.001986 Ry/Bohr/e
siesta: 17 -117981.0214 -117981.0104 -117981.0885 0.0022 -5.0525
Dipole moment in unit cell = 0.0000 0.0000 -7.1861 D
Electric field for dipole correction = 0.000000 0.000000 0.001986 Ry/Bohr/e
siesta: 18 -117981.0213 -117981.0122 -117981.0903 0.0013 -5.0541
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: 19 -117981.0212 -117981.0126 -117981.0909 0.0011 -5.0545
Dipole moment in unit cell = 0.0000 0.0000 -7.1770 D
Electric field for dipole correction = 0.000000 0.000000 0.001984 Ry/Bohr/e
siesta: 20 -117981.0211 -117981.0151 -117981.0935 0.0008 -5.0546
Dipole moment in unit cell = 0.0000 0.0000 -7.1714 D
Electric field for dipole correction = 0.000000 0.000000 0.001982 Ry/Bohr/e
siesta: 21 -117981.0211 -117981.0161 -117981.0946 0.0008 -5.0551
Dipole moment in unit cell = 0.0000 0.0000 -7.1715 D
Electric field for dipole correction = 0.000000 0.000000 0.001982 Ry/Bohr/e
siesta: 22 -117981.0213 -117981.0192 -117981.0978 0.0004 -5.0541
Dipole moment in unit cell = 0.0000 0.0000 -7.1684 D
Electric field for dipole correction = 0.000000 0.000000 0.001981 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0194
siesta: Atomic forces (eV/Ang):
1 0.151234 -0.118152 -0.186449
2 0.104425 0.082458 0.044198
3 0.089773 0.006554 0.026313
4 0.033184 -0.013559 0.132584
5 -0.096108 0.009777 0.006034
6 -0.029713 -0.001131 0.122333
7 -0.009837 -0.125395 0.113979
8 -0.008212 -0.059753 0.049343
9 -0.097253 -0.082167 -0.169759
10 -0.102650 0.085513 0.045001
11 0.012101 -0.080266 0.122851
12 -0.001439 0.038884 -0.109475
13 -0.080757 0.046950 0.081897
14 0.070292 -0.083017 -0.033836
15 0.108728 0.090870 0.080807
16 -0.060117 -0.082387 -0.018018
17 -0.024722 -0.448425 -0.113857
18 0.004980 -0.110667 -0.007840
19 0.010860 -0.025525 0.119667
20 0.167895 0.067428 -0.043689
21 -0.005530 -0.036659 0.110750
22 -0.177064 0.050579 0.001937
23 -0.007503 0.011661 -0.021386
24 -0.002132 0.113164 -0.009105
25 0.010772 -0.001247 -0.026146
26 -0.011574 0.003902 -0.052307
27 -0.015414 -0.008423 -0.026643
28 0.012210 0.003227 -0.048478
29 0.011840 -0.054312 -0.219357
30 -0.002600 -0.033077 -0.044239
31 0.036350 0.010322 -0.049696
32 -0.034858 -0.015537 -0.072774
33 -0.046660 0.013153 -0.060798
34 0.045248 -0.023093 -0.091752
35 0.009614 -0.004712 -0.083774
36 -0.003301 0.054894 0.020227
37 -0.003396 -0.014291 -0.006417
38 0.004115 -0.004439 -0.019589
39 -0.046694 0.061879 -0.080421
40 0.001887 0.015717 -0.020828
41 0.033694 0.042633 -0.088099
42 -0.005590 0.012819 -0.032538
43 0.019315 0.014873 -0.064641
44 0.083956 0.042567 -0.033866
45 -0.003182 -0.069073 -0.128801
46 -0.000298 -0.104179 0.029851
47 -0.016752 0.017356 -0.040199
48 -0.057462 0.053821 -0.008031
49 -0.001761 -0.028716 0.620437
50 -0.001453 -0.052514 0.290613
51 0.035656 0.013868 0.194744
52 0.063653 -0.077284 0.363546
53 -0.033045 0.014260 0.203303
54 -0.061211 -0.086359 0.364416
55 -0.021489 0.072141 0.558518
56 -0.026898 -0.021664 0.229547
57 0.016871 0.069008 0.491179
58 0.019231 -0.033006 0.190078
59 -0.002266 0.077890 0.486412
60 0.002092 0.034931 0.134745
61 -0.014706 0.034651 0.119591
62 -0.001478 -0.059022 0.022623
63 0.028699 0.041309 0.097247
64 0.041267 -0.007196 -0.018654
65 -0.005295 0.036054 0.101169
66 -0.034032 -0.004518 -0.004377
67 -0.001591 -0.100298 -0.134256
68 -0.000668 0.088596 -0.168579
69 -0.071882 -0.076775 -0.080864
70 -0.022168 0.038328 -0.060292
71 0.077199 -0.077977 -0.086429
72 0.025736 0.051639 -0.068169
73 0.001834 -0.001265 -0.052678
74 -0.001595 0.017572 -0.018310
75 -0.002032 -0.002282 -0.041133
76 -0.006157 0.013175 0.012330
77 0.004568 -0.002483 -0.044466
78 0.012540 0.010707 0.001861
79 0.000408 0.017859 0.016659
80 0.000425 -0.018508 0.020722
81 0.010609 0.015145 -0.004632
82 0.005089 -0.013136 0.014368
83 -0.008255 0.015700 0.000142
84 -0.003926 -0.016457 0.022479
85 -0.002741 0.032659 0.100100
86 -0.005880 0.040013 0.079494
87 -0.001779 0.034918 0.103182
88 -0.004077 0.042480 0.072510
89 0.002411 0.031091 0.108100
90 0.006976 0.039280 0.083923
91 -0.004996 -0.029397 -0.104957
92 -0.003083 -0.007765 -0.108912
93 0.000316 -0.027290 -0.099045
94 0.001363 -0.007926 -0.105869
95 0.003752 -0.032491 -0.113112
96 0.001191 -0.002209 -0.105703
97 0.000194 0.023704 0.154034
98 0.001105 0.019902 0.161889
99 0.000746 0.023317 0.152553
100 0.001866 0.020622 0.159938
101 -0.000400 0.022127 0.152165
102 -0.001327 0.020057 0.160523
103 0.002140 -0.015162 0.014641
104 0.002087 -0.021443 0.015335
105 -0.002368 -0.014015 0.015126
106 -0.001518 -0.020229 0.013854
107 0.000623 -0.013024 0.016245
108 0.000636 -0.019402 0.017451
109 0.000951 -0.169769 -0.167760
110 0.001031 -0.169841 -0.173057
111 -0.000955 -0.168818 -0.168129
112 -0.001083 -0.169210 -0.172541
113 -0.001064 -0.167917 -0.168570
114 -0.000871 -0.170412 -0.171688
115 -0.001460 0.067520 -0.202492
116 -0.001813 0.071896 -0.203606
117 0.000678 0.067110 -0.201223
118 -0.000056 0.070144 -0.204613
119 0.000473 0.064880 -0.204151
120 -0.000005 0.071616 -0.203760
121 -0.000427 0.067742 -0.341980
122 -0.000475 0.066051 -0.338514
123 0.000020 0.068651 -0.336840
124 0.000253 0.067062 -0.335388
125 0.000266 0.067099 -0.349878
126 0.000413 0.064736 -0.349862
127 -0.000056 -0.029923 -0.205692
128 -0.000029 -0.030670 -0.207900
129 0.000040 -0.030780 -0.210640
130 -0.000043 -0.031135 -0.210059
131 0.000031 -0.028800 -0.197389
132 0.000005 -0.029052 -0.196289
133 -0.057418 -0.112859 0.150466
----------------------------------------
Tot 0.031269 -1.019973 -1.559238
----------------------------------------
Max 0.620437
Res 0.108844 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.448425 constrained
Stress-tensor-Voigt (kbar): -20.07 -19.67 -9.63 0.02 -0.15 0.01
(Free)E + p*V (eV/cell) -117926.6446
Target enthalpy (eV/cell) -117981.0978
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 1.819 -0.020 1.730 1.729 1.741 -0.094 -0.083 -0.102
0.007 0.005 0.004 0.006 0.008
2 6.749 1.847 -0.027 1.667 1.899 1.624 -0.080 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.746 1.848 -0.027 1.640 1.902 1.644 -0.074 -0.138 -0.078
0.006 0.006 0.004 0.006 0.007
4 6.759 1.858 -0.032 1.638 1.880 1.670 -0.077 -0.135 -0.075
0.006 0.007 0.005 0.006 0.006
5 6.745 1.848 -0.027 1.639 1.902 1.644 -0.074 -0.138 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.758 1.859 -0.032 1.638 1.879 1.670 -0.077 -0.135 -0.075
0.006 0.007 0.005 0.006 0.006
7 6.765 1.843 -0.028 1.637 1.923 1.656 -0.076 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.025 1.635 1.895 1.648 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.749 1.819 -0.020 1.729 1.729 1.739 -0.093 -0.083 -0.102
0.007 0.005 0.004 0.006 0.008
10 6.749 1.847 -0.027 1.667 1.899 1.624 -0.080 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.757 1.854 -0.030 1.662 1.895 1.633 -0.072 -0.136 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.760 1.817 -0.021 1.745 1.730 1.741 -0.106 -0.082 -0.092
0.008 0.008 0.004 0.004 0.006
25 6.796 1.858 -0.041 1.763 1.739 1.749 -0.103 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.752 1.754 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.041 1.763 1.740 1.749 -0.103 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.752 1.754 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.006
29 6.823 1.858 -0.045 1.784 1.739 1.768 -0.109 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.041 1.758 1.739 1.758 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.805 1.859 -0.042 1.755 1.760 1.748 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.823 1.860 -0.045 1.774 1.736 1.779 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.805 1.859 -0.042 1.755 1.760 1.748 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
34 6.823 1.860 -0.045 1.775 1.736 1.778 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.799 1.860 -0.042 1.753 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 1.761 1.742 -0.098 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.812 1.855 -0.041 1.760 1.754 1.760 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.750 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.827 1.854 -0.042 1.771 1.757 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.827 1.854 -0.042 1.771 1.757 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 1.769 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.758 1.756 1.761 -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 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.813 1.856 -0.041 1.758 1.755 1.762 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.766 1.759 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.817 1.855 -0.041 1.759 1.760 1.761 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.769 1.759 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 6.830 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 1.764 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 1.765 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 1.766 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 1.765 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 0.366 0.223 1.970 1.979 1.971 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.232 0.232 0.211
14 11.128 0.305 0.259 1.953 1.974 1.962 1.973 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.236 0.233
15 11.163 0.366 0.223 1.970 1.979 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.232 0.232 0.210
16 11.127 0.305 0.260 1.953 1.974 1.962 1.973 1.950 0.011
0.009 0.011 0.010 0.011 0.231 0.236 0.233
17 11.147 0.305 0.285 1.979 1.971 1.970 1.982 1.965 0.007
0.008 0.008 0.006 0.004 0.222 0.232 0.205
18 11.143 0.337 0.236 1.956 1.981 1.967 1.976 1.968 0.009
0.006 0.010 0.008 0.009 0.206 0.232 0.242
19 11.139 0.316 0.251 1.951 1.974 1.964 1.974 1.961 0.010
0.008 0.011 0.009 0.010 0.234 0.235 0.231
20 11.150 0.297 0.297 1.970 1.977 1.968 1.971 1.977 0.005
0.007 0.008 0.007 0.006 0.211 0.230 0.219
21 11.138 0.315 0.251 1.951 1.974 1.964 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.231
22 11.150 0.297 0.297 1.970 1.977 1.968 1.971 1.976 0.005
0.007 0.008 0.007 0.006 0.211 0.230 0.220
23 11.126 0.313 0.252 1.954 1.974 1.960 1.974 1.953 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.230
24 11.151 0.320 0.252 1.963 1.975 1.967 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.236 0.235
37 11.200 0.391 0.208 1.976 1.979 1.975 1.979 1.972 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.233
38 11.179 0.363 0.221 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.231
39 11.173 0.343 0.231 1.976 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.232
40 11.186 0.368 0.220 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
41 11.174 0.343 0.231 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.232
42 11.186 0.367 0.220 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
43 11.191 0.379 0.214 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
44 11.184 0.349 0.232 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.233
45 11.183 0.362 0.223 1.974 1.979 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.226 0.225 0.236
46 11.173 0.340 0.234 1.976 1.978 1.973 1.979 1.976 0.005
0.006 0.007 0.005 0.005 0.233 0.228 0.229
47 11.190 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
48 11.184 0.349 0.232 1.975 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.233
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 11.171 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.232
63 11.168 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 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 0.228 0.232
65 11.169 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.232
67 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 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 0.342 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 0.345 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 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.229 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 0.228 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 0.229 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 0.510 0.035 0.210 0.231 0.215 0.112 0.074 0.111
0.138 0.101 0.077 0.104 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 345 MB
siesta: ==============================
Begin CG move = 30
==============================
outcoor: Atomic coordinates (fractional):
0.46337032 0.43427827 0.38241715 1 1 O
0.48305744 0.91752853 0.37629558 1 2 O
0.98489786 0.17045367 0.37646808 1 3 O
0.97919403 0.67600083 0.37900391 1 4 O
0.65063743 0.17088575 0.37652020 1 5 O
0.65608667 0.67604010 0.37905632 1 6 O
0.81724979 0.42238915 0.37787534 1 7 O
0.81765460 0.92289997 0.37452178 1 8 O
0.17180342 0.43371655 0.38229271 1 9 O
0.15244562 0.91752311 0.37631927 1 10 O
0.31755114 0.16170300 0.37789591 1 11 O
0.31790300 0.65400375 0.38198420 1 12 O
0.65118041 0.33795185 0.36783858 2 13 Zn
0.65043389 0.83959664 0.36593547 2 14 Zn
0.98307515 0.33735333 0.36776311 2 15 Zn
0.98491061 0.83968117 0.36610013 2 16 Zn
0.31796777 0.31776633 0.36337003 2 17 Zn
0.31765821 0.83702166 0.36800902 2 18 Zn
0.48565567 0.08494898 0.36571739 2 19 Zn
0.50828487 0.59790619 0.36128022 2 20 Zn
0.14993058 0.08492048 0.36569191 2 21 Zn
0.12734474 0.59815438 0.36119081 2 22 Zn
0.81757398 0.08969527 0.36585580 2 23 Zn
0.81756747 0.58704994 0.36785196 2 24 Zn
0.64838530 0.33275645 0.32494294 1 25 O
0.65011849 0.82822420 0.32305370 1 26 O
0.98712869 0.33314198 0.32491478 1 27 O
0.98524244 0.82849125 0.32315380 1 28 O
0.31760395 0.33221245 0.32324306 1 29 O
0.31775537 0.82973305 0.32491081 1 30 O
0.48433931 0.08145755 0.32277414 1 31 O
0.48160554 0.58223900 0.32161218 1 32 O
0.15104896 0.08145329 0.32280491 1 33 O
0.15365870 0.58237625 0.32166259 1 34 O
0.81776668 0.08234428 0.32282862 1 35 O
0.81737147 0.58172889 0.32345841 1 36 O
0.81769895 0.41374662 0.31074644 2 37 Zn
0.81767667 0.91275762 0.30971434 2 38 Zn
0.15119997 0.41223419 0.30894012 2 39 Zn
0.15109883 0.91285197 0.30975234 2 40 Zn
0.48444582 0.41233999 0.30897016 2 41 Zn
0.48424239 0.91287896 0.30978421 2 42 Zn
0.65101587 0.16542306 0.30930815 2 43 Zn
0.65134870 0.66274594 0.30792523 2 44 Zn
0.31769765 0.16306760 0.30914277 2 45 Zn
0.31762547 0.67247320 0.30739581 2 46 Zn
0.98442600 0.16568999 0.30921893 2 47 Zn
0.98356870 0.66270567 0.30822892 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
0.31871794 0.51045371 0.39339857 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 -8.8039 D
Electric field for dipole correction = 0.000000 0.000000 0.002433 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1525 -117980.7865 -117980.8649 0.1379 -5.0793
Dipole moment in unit cell = 0.0000 0.0000 7.3628 D
Electric field for dipole correction = 0.000000 0.000000 -0.002035 Ry/Bohr/e
siesta: 2 -118003.7781 -117978.9799 -117979.0474 0.8572 -3.3533
Dipole moment in unit cell = 0.0000 0.0000 -7.7092 D
Electric field for dipole correction = 0.000000 0.000000 0.002131 Ry/Bohr/e
siesta: 3 -117981.0029 -117980.8050 -117980.8743 0.0723 -5.1939
Dipole moment in unit cell = 0.0000 0.0000 -7.9439 D
Electric field for dipole correction = 0.000000 0.000000 0.002196 Ry/Bohr/e
siesta: 4 -117980.9939 -117980.8046 -117980.8918 0.0657 -5.1782
Dipole moment in unit cell = 0.0000 0.0000 -7.6746 D
Electric field for dipole correction = 0.000000 0.000000 0.002121 Ry/Bohr/e
siesta: 5 -117980.9966 -117980.8082 -117980.8883 0.0559 -5.1883
Dipole moment in unit cell = 0.0000 0.0000 -7.8271 D
Electric field for dipole correction = 0.000000 0.000000 0.002163 Ry/Bohr/e
siesta: 6 -117980.9721 -117980.8169 -117980.9035 0.0322 -5.1515
Dipole moment in unit cell = 0.0000 0.0000 -7.8477 D
Electric field for dipole correction = 0.000000 0.000000 0.002169 Ry/Bohr/e
siesta: 7 -117980.9701 -117980.8192 -117980.8987 0.0311 -5.1458
Dipole moment in unit cell = 0.0000 0.0000 -7.8628 D
Electric field for dipole correction = 0.000000 0.000000 0.002173 Ry/Bohr/e
siesta: 8 -117980.9654 -117980.8454 -117980.9238 0.0265 -5.0926
Dipole moment in unit cell = 0.0000 0.0000 -7.8211 D
Electric field for dipole correction = 0.000000 0.000000 0.002162 Ry/Bohr/e
siesta: 9 -117980.9658 -117980.8578 -117980.9323 0.0231 -5.0776
Dipole moment in unit cell = 0.0000 0.0000 -7.6942 D
Electric field for dipole correction = 0.000000 0.000000 0.002127 Ry/Bohr/e
siesta: 10 -117980.9668 -117980.8832 -117980.9569 0.0182 -5.0700
Dipole moment in unit cell = 0.0000 0.0000 -7.6761 D
Electric field for dipole correction = 0.000000 0.000000 0.002122 Ry/Bohr/e
siesta: 11 -117980.9677 -117980.8890 -117980.9621 0.0106 -5.0688
Dipole moment in unit cell = 0.0000 0.0000 -7.5030 D
Electric field for dipole correction = 0.000000 0.000000 0.002074 Ry/Bohr/e
siesta: 12 -117980.9646 -117980.9055 -117980.9780 0.0075 -5.0949
Dipole moment in unit cell = 0.0000 0.0000 -7.4166 D
Electric field for dipole correction = 0.000000 0.000000 0.002050 Ry/Bohr/e
siesta: 13 -117980.9630 -117980.9120 -117980.9856 0.0187 -5.1110
Dipole moment in unit cell = 0.0000 0.0000 -7.5157 D
Electric field for dipole correction = 0.000000 0.000000 0.002077 Ry/Bohr/e
siesta: 14 -117980.9614 -117980.9199 -117980.9961 0.0068 -5.1058
Dipole moment in unit cell = 0.0000 0.0000 -7.5838 D
Electric field for dipole correction = 0.000000 0.000000 0.002096 Ry/Bohr/e
siesta: 15 -117980.9605 -117980.9274 -117981.0022 0.0063 -5.1013
Dipole moment in unit cell = 0.0000 0.0000 -7.6184 D
Electric field for dipole correction = 0.000000 0.000000 0.002106 Ry/Bohr/e
siesta: 16 -117980.9598 -117980.9326 -117981.0071 0.0090 -5.1019
Dipole moment in unit cell = 0.0000 0.0000 -7.6740 D
Electric field for dipole correction = 0.000000 0.000000 0.002121 Ry/Bohr/e
siesta: 17 -117980.9596 -117980.9377 -117981.0123 0.0041 -5.1029
Dipole moment in unit cell = 0.0000 0.0000 -7.6788 D
Electric field for dipole correction = 0.000000 0.000000 0.002122 Ry/Bohr/e
siesta: 18 -117980.9593 -117980.9386 -117981.0127 0.0034 -5.1042
Dipole moment in unit cell = 0.0000 0.0000 -7.6697 D
Electric field for dipole correction = 0.000000 0.000000 0.002120 Ry/Bohr/e
siesta: 19 -117980.9590 -117980.9429 -117981.0170 0.0027 -5.1070
Dipole moment in unit cell = 0.0000 0.0000 -7.6699 D
Electric field for dipole correction = 0.000000 0.000000 0.002120 Ry/Bohr/e
siesta: 20 -117980.9590 -117980.9429 -117981.0173 0.0025 -5.1073
Dipole moment in unit cell = 0.0000 0.0000 -7.6664 D
Electric field for dipole correction = 0.000000 0.000000 0.002119 Ry/Bohr/e
siesta: 21 -117980.9590 -117980.9437 -117981.0181 0.0024 -5.1070
Dipole moment in unit cell = 0.0000 0.0000 -7.6512 D
Electric field for dipole correction = 0.000000 0.000000 0.002115 Ry/Bohr/e
siesta: 22 -117980.9588 -117980.9459 -117981.0203 0.0022 -5.1086
Dipole moment in unit cell = 0.0000 0.0000 -7.6381 D
Electric field for dipole correction = 0.000000 0.000000 0.002111 Ry/Bohr/e
siesta: 23 -117980.9589 -117980.9466 -117981.0212 0.0021 -5.1094
Dipole moment in unit cell = 0.0000 0.0000 -7.6324 D
Electric field for dipole correction = 0.000000 0.000000 0.002110 Ry/Bohr/e
siesta: 24 -117980.9588 -117980.9468 -117981.0215 0.0024 -5.1111
Dipole moment in unit cell = 0.0000 0.0000 -7.6330 D
Electric field for dipole correction = 0.000000 0.000000 0.002110 Ry/Bohr/e
siesta: 25 -117980.9588 -117980.9463 -117981.0212 0.0024 -5.1114
Dipole moment in unit cell = 0.0000 0.0000 -7.6337 D
Electric field for dipole correction = 0.000000 0.000000 0.002110 Ry/Bohr/e
siesta: 26 -117980.9587 -117980.9465 -117981.0215 0.0022 -5.1119
Dipole moment in unit cell = 0.0000 0.0000 -7.6253 D
Electric field for dipole correction = 0.000000 0.000000 0.002108 Ry/Bohr/e
siesta: 27 -117980.9588 -117980.9490 -117981.0240 0.0014 -5.1115
Dipole moment in unit cell = 0.0000 0.0000 -7.6217 D
Electric field for dipole correction = 0.000000 0.000000 0.002107 Ry/Bohr/e
siesta: 28 -117980.9588 -117980.9496 -117981.0246 0.0013 -5.1120
Dipole moment in unit cell = 0.0000 0.0000 -7.6270 D
Electric field for dipole correction = 0.000000 0.000000 0.002108 Ry/Bohr/e
siesta: 29 -117980.9588 -117980.9528 -117981.0279 0.0010 -5.1116
Dipole moment in unit cell = 0.0000 0.0000 -7.6225 D
Electric field for dipole correction = 0.000000 0.000000 0.002107 Ry/Bohr/e
siesta: 30 -117980.9587 -117980.9538 -117981.0289 0.0008 -5.1119
Dipole moment in unit cell = 0.0000 0.0000 -7.6362 D
Electric field for dipole correction = 0.000000 0.000000 0.002111 Ry/Bohr/e
siesta: 31 -117980.9588 -117980.9539 -117981.0289 0.0011 -5.1099
Dipole moment in unit cell = 0.0000 0.0000 -7.6314 D
Electric field for dipole correction = 0.000000 0.000000 0.002109 Ry/Bohr/e
siesta: 32 -117980.9588 -117980.9555 -117981.0303 0.0008 -5.1108
Dipole moment in unit cell = 0.0000 0.0000 -7.6270 D
Electric field for dipole correction = 0.000000 0.000000 0.002108 Ry/Bohr/e
siesta: 33 -117980.9588 -117980.9561 -117981.0310 0.0006 -5.1112
Dipole moment in unit cell = 0.0000 0.0000 -7.6245 D
Electric field for dipole correction = 0.000000 0.000000 0.002107 Ry/Bohr/e
siesta: 34 -117980.9588 -117980.9578 -117981.0327 0.0003 -5.1108
Dipole moment in unit cell = 0.0000 0.0000 -7.6270 D
Electric field for dipole correction = 0.000000 0.000000 0.002108 Ry/Bohr/e
siesta: E_KS(eV) = -117980.9575
siesta: Atomic forces (eV/Ang):
1 0.672224 -0.397223 -0.326972
2 0.269072 0.225920 0.003972
3 0.261986 0.070618 -0.079672
4 0.141520 -0.099942 -0.093324
5 -0.295927 0.057115 -0.092536
6 -0.129931 -0.072890 -0.072137
7 0.025683 -0.229882 0.018671
8 -0.015255 -0.042649 -0.037345
9 -0.305228 -0.168045 -0.218873
10 -0.275342 0.232390 0.011351
11 0.044258 0.017700 0.049242
12 -0.006169 0.849281 -0.486992
13 0.003493 0.064721 0.281444
14 0.283521 -0.298938 0.155461
15 0.108390 0.201252 0.322329
16 -0.271208 -0.297648 0.114928
17 -0.067168 0.074927 0.425325
18 0.020100 -0.422375 0.070104
19 0.012873 -0.044719 0.338268
20 -0.159087 0.057163 0.368124
21 -0.035570 -0.065097 0.335413
22 0.188338 -0.038069 0.548091
23 0.014108 -0.085712 0.082826
24 0.021427 0.486389 -0.001517
25 -0.061575 0.039587 -0.109086
26 0.015603 -0.022162 -0.126917
27 0.040533 0.018761 -0.112045
28 -0.012635 -0.030544 -0.119781
29 0.036496 -0.103526 -0.378417
30 -0.011339 0.019552 -0.067430
31 0.029683 0.013351 -0.145050
32 -0.077687 -0.081664 -0.223318
33 -0.034098 0.017089 -0.168156
34 0.108359 -0.107445 -0.313961
35 0.001186 -0.044765 -0.226363
36 -0.011821 0.070089 0.018616
37 -0.006944 -0.167119 -0.072721
38 0.009617 0.063847 -0.032488
39 -0.183904 0.116311 -0.062270
40 0.042180 0.052304 -0.073559
41 0.145759 0.059957 -0.073568
42 -0.036401 0.040448 -0.093106
43 0.003774 0.023930 -0.125433
44 0.352752 0.113567 -0.091038
45 -0.003287 -0.137853 -0.349293
46 0.001815 -0.417258 0.085610
47 -0.000019 0.028378 -0.009622
48 -0.290425 0.148287 -0.069619
49 -0.001884 -0.025119 0.677519
50 -0.001343 -0.044046 0.337316
51 0.030914 0.020915 0.235985
52 0.062240 -0.073677 0.408852
53 -0.028166 0.022539 0.240079
54 -0.060088 -0.085539 0.410114
55 -0.017078 0.069749 0.614392
56 -0.035484 -0.022039 0.280898
57 0.014789 0.067687 0.523297
58 0.026945 -0.034961 0.268403
59 -0.004524 0.064199 0.564878
60 0.002559 0.035303 0.144257
61 -0.021825 0.032530 0.103644
62 0.003712 -0.056136 0.028335
63 0.015892 0.048059 0.091908
64 0.049660 -0.008134 -0.035780
65 0.014683 0.039454 0.091687
66 -0.047706 -0.002284 -0.019585
67 -0.000773 -0.118914 -0.136805
68 -0.000196 0.102498 -0.187056
69 -0.082637 -0.065993 -0.090541
70 -0.022208 0.026860 -0.065096
71 0.087218 -0.075464 -0.093026
72 0.025247 0.046467 -0.075215
73 0.002910 -0.000745 -0.045462
74 -0.002208 0.018126 -0.018327
75 -0.000156 -0.003199 -0.039469
76 -0.008429 0.013018 0.018610
77 0.001675 -0.002791 -0.040830
78 0.015335 0.009889 0.006936
79 0.000175 0.020134 0.021196
80 0.000316 -0.019428 0.026851
81 0.011830 0.013557 0.001407
82 0.004943 -0.011557 0.017918
83 -0.009237 0.015195 0.004298
84 -0.003728 -0.015795 0.026955
85 -0.002004 0.032542 0.095736
86 -0.007393 0.039787 0.079397
87 -0.001196 0.034325 0.103989
88 -0.004397 0.042375 0.068076
89 0.001098 0.031285 0.105610
90 0.008812 0.038934 0.082608
91 -0.004559 -0.029398 -0.107772
92 -0.003870 -0.007535 -0.110906
93 -0.000242 -0.025658 -0.099924
94 0.001601 -0.008792 -0.108280
95 0.003874 -0.033140 -0.115827
96 0.001739 -0.001220 -0.107471
97 0.000078 0.023750 0.154512
98 0.001145 0.020013 0.162524
99 0.000618 0.023365 0.153068
100 0.002172 0.020700 0.160253
101 -0.000158 0.022108 0.152470
102 -0.001684 0.020147 0.160950
103 0.002229 -0.015351 0.014915
104 0.002090 -0.021413 0.015945
105 -0.002388 -0.013969 0.015660
106 -0.001624 -0.020448 0.014311
107 0.000574 -0.013060 0.016846
108 0.000754 -0.019515 0.017970
109 0.001027 -0.169613 -0.167705
110 0.001067 -0.169830 -0.173279
111 -0.000965 -0.168655 -0.168201
112 -0.001146 -0.169159 -0.172678
113 -0.001140 -0.167718 -0.168798
114 -0.000849 -0.170493 -0.171489
115 -0.001564 0.067451 -0.202617
116 -0.001789 0.071720 -0.203604
117 0.000759 0.066993 -0.201220
118 -0.000102 0.070012 -0.204663
119 0.000497 0.064800 -0.204194
120 0.000015 0.071517 -0.203933
121 -0.000460 0.067660 -0.342434
122 -0.000470 0.066010 -0.338970
123 0.000033 0.068541 -0.337337
124 0.000250 0.067036 -0.335786
125 0.000277 0.067029 -0.350334
126 0.000414 0.064708 -0.350305
127 -0.000061 -0.029843 -0.205143
128 -0.000030 -0.030581 -0.207372
129 0.000043 -0.030700 -0.210108
130 -0.000045 -0.031055 -0.209517
131 0.000033 -0.028718 -0.196841
132 0.000007 -0.028959 -0.195758
133 -0.405982 -0.503673 0.340971
----------------------------------------
Tot 0.174189 -0.957922 -1.180946
----------------------------------------
Max 0.849281
Res 0.161909 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.849281 constrained
Stress-tensor-Voigt (kbar): -19.84 -19.33 -9.85 0.07 -0.15 0.07
(Free)E + p*V (eV/cell) -117926.9654
Target enthalpy (eV/cell) -117981.0325
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.818 -0.022 1.734 1.739 1.755 -0.097 -0.084 -0.107
0.007 0.005 0.004 0.006 0.008
2 6.747 1.847 -0.027 1.665 1.896 1.623 -0.080 -0.137 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.739 1.849 -0.027 1.639 1.893 1.643 -0.074 -0.136 -0.076
0.006 0.006 0.004 0.006 0.006
4 6.742 1.863 -0.032 1.630 1.862 1.668 -0.075 -0.131 -0.074
0.006 0.007 0.005 0.006 0.006
5 6.738 1.849 -0.026 1.638 1.893 1.642 -0.074 -0.137 -0.076
0.006 0.006 0.004 0.006 0.006
6 6.742 1.864 -0.032 1.630 1.861 1.668 -0.075 -0.131 -0.074
0.006 0.007 0.005 0.006 0.006
7 6.756 1.847 -0.028 1.626 1.916 1.657 -0.074 -0.141 -0.077
0.007 0.006 0.004 0.006 0.006
8 6.731 1.847 -0.025 1.626 1.888 1.649 -0.075 -0.133 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.753 1.817 -0.019 1.728 1.738 1.742 -0.095 -0.084 -0.103
0.007 0.005 0.004 0.006 0.007
10 6.747 1.847 -0.027 1.666 1.896 1.624 -0.080 -0.137 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.748 1.859 -0.031 1.661 1.880 1.630 -0.071 -0.133 -0.077
0.006 0.006 0.005 0.007 0.007
12 6.766 1.815 -0.020 1.763 1.730 1.733 -0.111 -0.081 -0.090
0.008 0.007 0.003 0.003 0.006
25 6.798 1.858 -0.041 1.764 1.738 1.751 -0.103 -0.104 -0.100
0.006 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.041 1.754 1.755 1.750 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.799 1.858 -0.041 1.765 1.739 1.752 -0.104 -0.104 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.754 1.754 1.749 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.006
29 6.832 1.859 -0.046 1.787 1.745 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.801 1.859 -0.041 1.759 1.739 1.760 -0.100 -0.105 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.807 1.859 -0.042 1.758 1.760 1.749 -0.102 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
32 6.825 1.860 -0.046 1.776 1.737 1.779 -0.108 -0.100 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.806 1.859 -0.042 1.758 1.758 1.749 -0.102 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
34 6.826 1.860 -0.046 1.778 1.737 1.779 -0.109 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.799 1.860 -0.042 1.756 1.746 1.753 -0.101 -0.107 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.791 1.858 -0.040 1.743 1.759 1.740 -0.097 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.760 1.753 1.759 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.750 1.764 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.827 1.854 -0.042 1.772 1.756 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.827 1.854 -0.042 1.771 1.756 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 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.812 1.856 -0.041 1.758 1.755 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.813 1.856 -0.041 1.759 1.754 1.763 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.042 1.765 1.759 1.765 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.815 1.855 -0.041 1.758 1.761 1.760 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.770 1.758 1.773 -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 1.767 -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 1.764 1.767 -0.108 -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 1.749 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 1.765 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 11.167 0.366 0.222 1.971 1.979 1.971 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.234 0.231 0.212
14 11.128 0.301 0.262 1.954 1.973 1.962 1.972 1.949 0.011
0.009 0.012 0.010 0.011 0.232 0.236 0.235
15 11.167 0.367 0.222 1.971 1.979 1.971 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.233 0.231 0.212
16 11.127 0.301 0.262 1.954 1.973 1.962 1.972 1.948 0.011
0.009 0.011 0.010 0.011 0.232 0.236 0.235
17 11.148 0.301 0.288 1.979 1.970 1.969 1.982 1.966 0.006
0.008 0.008 0.006 0.004 0.224 0.230 0.207
18 11.139 0.331 0.239 1.955 1.981 1.967 1.975 1.967 0.009
0.007 0.010 0.009 0.010 0.207 0.231 0.242
19 11.144 0.316 0.252 1.953 1.974 1.965 1.973 1.960 0.010
0.008 0.011 0.009 0.010 0.235 0.235 0.233
20 11.156 0.302 0.297 1.971 1.977 1.968 1.970 1.977 0.005
0.007 0.009 0.007 0.006 0.212 0.228 0.220
21 11.142 0.314 0.253 1.953 1.974 1.965 1.973 1.960 0.010
0.008 0.011 0.009 0.010 0.235 0.235 0.233
22 11.156 0.304 0.296 1.971 1.977 1.967 1.970 1.977 0.005
0.007 0.009 0.007 0.006 0.213 0.228 0.220
23 11.124 0.305 0.257 1.953 1.972 1.959 1.973 1.952 0.011
0.010 0.011 0.010 0.011 0.232 0.235 0.232
24 11.161 0.324 0.254 1.962 1.973 1.968 1.978 1.950 0.009
0.009 0.010 0.007 0.009 0.235 0.237 0.237
37 11.205 0.396 0.205 1.977 1.980 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.233 0.226 0.233
38 11.180 0.367 0.218 1.974 1.979 1.972 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.231
39 11.172 0.344 0.230 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.228 0.231
40 11.188 0.369 0.219 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
41 11.173 0.345 0.230 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.228 0.231
42 11.188 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.231
43 11.195 0.385 0.211 1.975 1.979 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.229 0.224 0.235
44 11.187 0.351 0.231 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.187 0.364 0.223 1.974 1.980 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.226 0.227 0.236
46 11.172 0.339 0.235 1.976 1.977 1.973 1.979 1.976 0.005
0.006 0.007 0.005 0.005 0.233 0.228 0.229
47 11.193 0.382 0.212 1.975 1.979 1.973 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
48 11.187 0.351 0.231 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
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 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.232
63 11.169 0.329 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 0.320 0.243 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
65 11.169 0.330 0.237 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.164 0.321 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
67 11.172 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.176 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 11.173 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 0.228 0.230
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 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
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 0.229 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 0.229 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 2.025 0.477 0.037 0.206 0.234 0.213 0.108 0.074 0.109
0.143 0.109 0.073 0.104 0.139
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 350 MB
siesta: ==============================
Begin CG move = 31
==============================
outcoor: Atomic coordinates (fractional):
0.46447438 0.43495537 0.38320559 1 1 O
0.48396005 0.91824672 0.37610924 1 2 O
0.98571406 0.17110658 0.37612600 1 3 O
0.98077862 0.67458051 0.37839468 1 4 O
0.64973636 0.17129563 0.37620791 1 5 O
0.65464035 0.67463426 0.37844489 1 6 O
0.81761576 0.42278832 0.37701427 1 7 O
0.81768184 0.92307324 0.37430503 1 8 O
0.17085635 0.43468272 0.38313149 1 9 O
0.15149913 0.91821863 0.37615270 1 10 O
0.31762873 0.16370107 0.37730321 1 11 O
0.31777490 0.65610988 0.38175908 1 12 O
0.65153977 0.33808981 0.36791791 2 13 Zn
0.65116770 0.83861224 0.36615345 2 14 Zn
0.98346107 0.33781640 0.36789725 2 15 Zn
0.98421245 0.83864818 0.36627118 2 16 Zn
0.31783939 0.32145135 0.36399197 2 17 Zn
0.31768095 0.83695044 0.36804577 2 18 Zn
0.48522154 0.08533580 0.36576387 2 19 Zn
0.50489648 0.59757107 0.36145211 2 20 Zn
0.15025193 0.08526493 0.36576455 2 21 Zn
0.13070901 0.59766358 0.36140083 2 22 Zn
0.81764126 0.08969836 0.36589739 2 23 Zn
0.81765894 0.58831724 0.36761159 2 24 Zn
0.64791878 0.33259758 0.32474491 1 25 O
0.65032764 0.82814474 0.32294049 1 26 O
0.98755935 0.33294022 0.32474692 1 27 O
0.98506395 0.82834867 0.32302439 1 28 O
0.31765059 0.33217622 0.32345017 1 29 O
0.31771769 0.82931055 0.32485079 1 30 O
0.48408401 0.08130292 0.32252007 1 31 O
0.48205975 0.58180758 0.32149498 1 32 O
0.15139815 0.08125893 0.32255649 1 33 O
0.15322376 0.58186774 0.32150568 1 34 O
0.81765485 0.08221870 0.32255187 1 35 O
0.81738844 0.58109357 0.32324123 1 36 O
0.81770193 0.41283818 0.31060303 2 37 Zn
0.81769898 0.91295560 0.30969216 2 38 Zn
0.15097815 0.41216971 0.30892947 2 39 Zn
0.15128095 0.91277322 0.30971091 2 40 Zn
0.48457608 0.41221807 0.30896464 2 41 Zn
0.48410075 0.91280126 0.30973841 2 42 Zn
0.65081995 0.16514086 0.30923676 2 43 Zn
0.65254578 0.66298682 0.30785762 2 44 Zn
0.31770881 0.16317144 0.30892005 2 45 Zn
0.31765446 0.67116045 0.30744574 2 46 Zn
0.98460348 0.16534158 0.30925677 2 47 Zn
0.98238889 0.66298887 0.30808461 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
0.31800619 0.51152391 0.39418853 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 32
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.9877 D
Electric field for dipole correction = 0.000000 0.000000 0.001655 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.3054 -117981.1011 -117981.1761 0.1058 -5.0320
Dipole moment in unit cell = 0.0000 0.0000 -59.3504 D
Electric field for dipole correction = 0.000000 0.000000 0.016405 Ry/Bohr/e
siesta: 2 -118776.0376 -117967.1618 -117967.2478 6.3396 -1.7478
Dipole moment in unit cell = 0.0000 0.0000 -6.4986 D
Electric field for dipole correction = 0.000000 0.000000 0.001796 Ry/Bohr/e
siesta: 3 -117981.1338 -117981.0658 -117981.1889 0.0644 -5.0181
Dipole moment in unit cell = 0.0000 0.0000 -6.8293 D
Electric field for dipole correction = 0.000000 0.000000 0.001888 Ry/Bohr/e
siesta: 4 -117981.0802 -117981.0361 -117981.1230 0.0365 -5.0033
Dipole moment in unit cell = 0.0000 0.0000 -7.0890 D
Electric field for dipole correction = 0.000000 0.000000 0.001959 Ry/Bohr/e
siesta: 5 -117981.0597 -117981.0062 -117981.0876 0.0335 -4.9922
Dipole moment in unit cell = 0.0000 0.0000 -7.1722 D
Electric field for dipole correction = 0.000000 0.000000 0.001982 Ry/Bohr/e
siesta: 6 -117981.0542 -117980.9905 -117981.0670 0.0317 -4.9960
Dipole moment in unit cell = 0.0000 0.0000 -6.9602 D
Electric field for dipole correction = 0.000000 0.000000 0.001924 Ry/Bohr/e
siesta: 7 -117981.0404 -117980.9765 -117981.0513 0.0286 -5.0628
Dipole moment in unit cell = 0.0000 0.0000 -6.8992 D
Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e
siesta: 8 -117981.0408 -117980.9705 -117981.0479 0.0261 -5.0811
Dipole moment in unit cell = 0.0000 0.0000 -7.0372 D
Electric field for dipole correction = 0.000000 0.000000 0.001945 Ry/Bohr/e
siesta: 9 -117981.0377 -117980.9564 -117981.0363 0.0263 -5.0753
Dipole moment in unit cell = 0.0000 0.0000 -7.1514 D
Electric field for dipole correction = 0.000000 0.000000 0.001977 Ry/Bohr/e
siesta: 10 -117981.0327 -117980.9412 -117981.0185 0.0218 -5.0755
Dipole moment in unit cell = 0.0000 0.0000 -7.2371 D
Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e
siesta: 11 -117981.0310 -117980.9287 -117981.0068 0.0190 -5.0746
Dipole moment in unit cell = 0.0000 0.0000 -7.4834 D
Electric field for dipole correction = 0.000000 0.000000 0.002068 Ry/Bohr/e
siesta: 12 -117981.0298 -117980.8941 -117980.9715 0.0095 -5.0676
Dipole moment in unit cell = 0.0000 0.0000 -7.3853 D
Electric field for dipole correction = 0.000000 0.000000 0.002041 Ry/Bohr/e
siesta: 13 -117981.0283 -117980.9023 -117980.9793 0.0095 -5.0741
Dipole moment in unit cell = 0.0000 0.0000 -7.4197 D
Electric field for dipole correction = 0.000000 0.000000 0.002051 Ry/Bohr/e
siesta: 14 -117981.0289 -117980.8981 -117980.9762 0.0105 -5.0711
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: 15 -117981.0279 -117980.9143 -117980.9914 0.0032 -5.0774
Dipole moment in unit cell = 0.0000 0.0000 -7.2863 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 16 -117981.0281 -117980.9240 -117981.0020 0.0028 -5.0728
Dipole moment in unit cell = 0.0000 0.0000 -7.2838 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 17 -117981.0283 -117980.9375 -117981.0154 0.0052 -5.0681
Dipole moment in unit cell = 0.0000 0.0000 -7.2709 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 18 -117981.0283 -117980.9446 -117981.0222 0.0032 -5.0686
Dipole moment in unit cell = 0.0000 0.0000 -7.2874 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 19 -117981.0285 -117980.9549 -117981.0326 0.0022 -5.0652
Dipole moment in unit cell = 0.0000 0.0000 -7.2841 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 20 -117981.0285 -117980.9651 -117981.0425 0.0015 -5.0649
Dipole moment in unit cell = 0.0000 0.0000 -7.2628 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 21 -117981.0283 -117980.9844 -117981.0618 0.0011 -5.0670
Dipole moment in unit cell = 0.0000 0.0000 -7.2686 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 22 -117981.0282 -117980.9879 -117981.0656 0.0011 -5.0665
Dipole moment in unit cell = 0.0000 0.0000 -7.2670 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 23 -117981.0283 -117981.0031 -117981.0807 0.0010 -5.0671
Dipole moment in unit cell = 0.0000 0.0000 -7.2726 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 24 -117981.0283 -117981.0013 -117981.0790 0.0007 -5.0664
Dipole moment in unit cell = 0.0000 0.0000 -7.2726 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 25 -117981.0282 -117981.0072 -117981.0848 0.0006 -5.0668
Dipole moment in unit cell = 0.0000 0.0000 -7.2774 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 26 -117981.0282 -117981.0158 -117981.0934 0.0003 -5.0670
Dipole moment in unit cell = 0.0000 0.0000 -7.2767 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0175
siesta: Atomic forces (eV/Ang):
1 0.274227 -0.180215 -0.231812
2 0.139479 0.118360 0.034735
3 0.128233 0.022000 -0.000743
4 0.057911 -0.037133 0.064796
5 -0.142033 0.020836 -0.019638
6 -0.053122 -0.022322 0.055655
7 -0.000979 -0.153309 0.095688
8 -0.010179 -0.055948 0.027109
9 -0.151545 -0.101676 -0.198748
10 -0.139695 0.122247 0.037015
11 0.019738 -0.069484 0.117414
12 -0.001643 0.196492 -0.198881
13 -0.061203 0.051437 0.126951
14 0.114533 -0.141077 0.001879
15 0.109044 0.117288 0.131440
16 -0.102879 -0.142717 0.004362
17 -0.026639 -0.418729 -0.043736
18 0.007856 -0.182638 0.009831
19 0.010810 -0.025878 0.167906
20 0.074019 0.059898 0.052137
21 -0.011924 -0.040548 0.161405
22 -0.076434 0.021233 0.127255
23 -0.001711 -0.009823 0.002924
24 0.001491 0.198560 -0.003878
25 -0.005588 0.008007 -0.045675
26 -0.004578 -0.002042 -0.069773
27 -0.003458 -0.002123 -0.045925
28 0.005853 -0.004541 -0.064937
29 0.017259 -0.067332 -0.252774
30 -0.004583 -0.020966 -0.050641
31 0.034936 0.010936 -0.073223
32 -0.042294 -0.031481 -0.108125
33 -0.043895 0.013461 -0.086843
34 0.057164 -0.043256 -0.141988
35 0.008162 -0.013087 -0.119524
36 -0.005135 0.057424 0.018950
37 -0.004286 -0.057936 -0.014030
38 0.005270 0.017587 -0.018530
39 -0.078219 0.073547 -0.074788
40 0.010154 0.025016 -0.032057
41 0.060893 0.047265 -0.083660
42 -0.012006 0.020681 -0.046841
43 0.014207 0.018464 -0.077638
44 0.136610 0.052612 -0.042174
45 -0.003135 -0.082107 -0.191882
46 -0.000758 -0.187476 0.039546
47 -0.016585 0.016623 -0.037312
48 -0.094515 0.072823 -0.019528
49 -0.001763 -0.027956 0.634770
50 -0.001408 -0.051002 0.302423
51 0.034259 0.015151 0.204842
52 0.063299 -0.076209 0.374848
53 -0.031608 0.015792 0.212384
54 -0.060955 -0.085915 0.375789
55 -0.020188 0.071807 0.572149
56 -0.028233 -0.021609 0.242423
57 0.016073 0.068936 0.499384
58 0.020322 -0.033307 0.209227
59 -0.002718 0.074448 0.505581
60 0.002174 0.035760 0.137226
61 -0.016321 0.034332 0.115569
62 -0.000324 -0.058603 0.023472
63 0.025687 0.042943 0.095883
64 0.042856 -0.007576 -0.022653
65 -0.000657 0.036958 0.098850
66 -0.036823 -0.004172 -0.007903
67 -0.001407 -0.104295 -0.134988
68 -0.000560 0.091545 -0.172999
69 -0.074232 -0.074212 -0.083330
70 -0.021973 0.035662 -0.061704
71 0.079394 -0.077306 -0.088172
72 0.025407 0.050431 -0.070138
73 0.002093 -0.001160 -0.051010
74 -0.001728 0.017734 -0.018221
75 -0.001593 -0.002632 -0.040821
76 -0.006487 0.013231 0.013578
77 0.003911 -0.002738 -0.043684
78 0.012982 0.010643 0.002863
79 0.000376 0.018251 0.017399
80 0.000381 -0.018539 0.022091
81 0.010775 0.014784 -0.003307
82 0.004984 -0.012674 0.015203
83 -0.008350 0.015577 0.001060
84 -0.003822 -0.016196 0.023498
85 -0.002532 0.032649 0.099153
86 -0.006211 0.039921 0.079492
87 -0.001644 0.034828 0.103467
88 -0.004148 0.042403 0.071609
89 0.002072 0.031156 0.107572
90 0.007385 0.039168 0.083659
91 -0.004877 -0.029402 -0.105564
92 -0.003242 -0.007725 -0.109434
93 0.000186 -0.026934 -0.099323
94 0.001417 -0.008156 -0.106497
95 0.003757 -0.032638 -0.113698
96 0.001302 -0.001996 -0.106166
97 0.000160 0.023672 0.154049
98 0.001112 0.020021 0.161964
99 0.000710 0.023323 0.152567
100 0.001960 0.020662 0.159949
101 -0.000322 0.022083 0.152137
102 -0.001432 0.020111 0.160550
103 0.002161 -0.015159 0.014550
104 0.002071 -0.021331 0.015360
105 -0.002349 -0.013942 0.015111
106 -0.001560 -0.020198 0.013871
107 0.000592 -0.012982 0.016235
108 0.000691 -0.019357 0.017473
109 0.000969 -0.169735 -0.167678
110 0.001034 -0.169845 -0.173030
111 -0.000961 -0.168780 -0.168077
112 -0.001096 -0.169204 -0.172489
113 -0.001081 -0.167864 -0.168547
114 -0.000873 -0.170433 -0.171545
115 -0.001479 0.067414 -0.202500
116 -0.001807 0.071749 -0.203629
117 0.000695 0.066994 -0.201203
118 -0.000068 0.070006 -0.204647
119 0.000479 0.064769 -0.204145
120 0.000004 0.071479 -0.203826
121 -0.000431 0.067737 -0.341925
122 -0.000462 0.066059 -0.338436
123 0.000026 0.068647 -0.336797
124 0.000263 0.067095 -0.335299
125 0.000266 0.067116 -0.349830
126 0.000405 0.064766 -0.349794
127 -0.000058 -0.029920 -0.205646
128 -0.000029 -0.030671 -0.207861
129 0.000041 -0.030776 -0.210597
130 -0.000044 -0.031137 -0.210016
131 0.000032 -0.028796 -0.197343
132 0.000005 -0.029052 -0.196249
133 -0.134978 -0.193479 0.195060
----------------------------------------
Tot 0.070762 -1.178848 -1.604695
----------------------------------------
Max 0.634770
Res 0.115402 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.418729 constrained
Stress-tensor-Voigt (kbar): -20.02 -19.58 -9.67 0.03 -0.16 0.02
(Free)E + p*V (eV/cell) -117926.7569
Target enthalpy (eV/cell) -117981.0952
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 1.819 -0.020 1.731 1.731 1.744 -0.094 -0.083 -0.103
0.007 0.005 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.666 1.898 1.624 -0.080 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.744 1.848 -0.027 1.639 1.900 1.644 -0.074 -0.138 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.755 1.859 -0.032 1.636 1.876 1.669 -0.077 -0.134 -0.075
0.006 0.007 0.005 0.006 0.006
5 6.743 1.848 -0.027 1.639 1.900 1.643 -0.074 -0.138 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.755 1.860 -0.032 1.636 1.875 1.669 -0.077 -0.134 -0.075
0.006 0.007 0.005 0.007 0.006
7 6.763 1.844 -0.028 1.634 1.922 1.656 -0.076 -0.142 -0.077
0.007 0.006 0.004 0.006 0.006
8 6.738 1.846 -0.025 1.633 1.893 1.648 -0.075 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.750 1.819 -0.020 1.729 1.731 1.740 -0.094 -0.083 -0.102
0.007 0.005 0.004 0.006 0.008
10 6.748 1.847 -0.027 1.666 1.898 1.624 -0.080 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.755 1.855 -0.031 1.662 1.892 1.632 -0.072 -0.136 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.762 1.816 -0.021 1.749 1.730 1.739 -0.107 -0.082 -0.092
0.008 0.008 0.004 0.004 0.006
25 6.797 1.858 -0.041 1.763 1.739 1.750 -0.103 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.798 1.859 -0.041 1.753 1.754 1.748 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.041 1.764 1.739 1.750 -0.103 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.752 1.754 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.006
29 6.825 1.858 -0.045 1.785 1.740 1.768 -0.110 -0.101 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.799 1.859 -0.041 1.758 1.739 1.758 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.805 1.859 -0.042 1.756 1.760 1.748 -0.102 -0.109 -0.099
0.007 0.008 0.005 0.008 0.007
32 6.823 1.860 -0.045 1.775 1.736 1.779 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.805 1.859 -0.042 1.756 1.759 1.748 -0.102 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
34 6.824 1.860 -0.046 1.776 1.737 1.778 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.799 1.860 -0.042 1.754 1.750 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 1.760 1.741 -0.098 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.812 1.855 -0.041 1.760 1.754 1.759 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.750 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.827 1.854 -0.042 1.771 1.757 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.827 1.854 -0.042 1.771 1.757 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 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.758 1.756 1.761 -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 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.813 1.856 -0.041 1.759 1.755 1.762 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.766 1.759 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.816 1.855 -0.041 1.759 1.761 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.769 1.759 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 6.830 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 1.764 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 1.765 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 0.366 0.223 1.970 1.979 1.971 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.232 0.232 0.211
14 11.128 0.304 0.260 1.953 1.973 1.962 1.973 1.950 0.011
0.009 0.011 0.010 0.011 0.231 0.236 0.234
15 11.164 0.366 0.223 1.970 1.979 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.232 0.232 0.211
16 11.127 0.304 0.260 1.953 1.973 1.962 1.973 1.950 0.011
0.009 0.011 0.010 0.011 0.231 0.236 0.234
17 11.147 0.304 0.286 1.979 1.971 1.970 1.982 1.966 0.007
0.008 0.008 0.006 0.004 0.223 0.231 0.206
18 11.142 0.335 0.237 1.956 1.981 1.967 1.976 1.968 0.009
0.006 0.010 0.008 0.010 0.206 0.232 0.242
19 11.140 0.316 0.251 1.952 1.974 1.964 1.974 1.960 0.010
0.008 0.011 0.009 0.010 0.234 0.235 0.231
20 11.152 0.298 0.297 1.970 1.977 1.968 1.971 1.977 0.005
0.007 0.009 0.007 0.006 0.211 0.229 0.220
21 11.139 0.315 0.252 1.951 1.974 1.964 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.231
22 11.152 0.299 0.297 1.971 1.977 1.968 1.971 1.977 0.005
0.007 0.009 0.007 0.006 0.212 0.229 0.220
23 11.126 0.311 0.253 1.953 1.973 1.960 1.974 1.953 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.231
24 11.153 0.321 0.253 1.963 1.975 1.967 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.236 0.235
37 11.201 0.392 0.207 1.976 1.980 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.233
38 11.179 0.364 0.220 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.231
39 11.173 0.343 0.231 1.976 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
40 11.187 0.368 0.220 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
41 11.174 0.344 0.231 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
42 11.187 0.368 0.220 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
43 11.192 0.380 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
44 11.185 0.350 0.232 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.233
45 11.184 0.362 0.223 1.974 1.979 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.226 0.226 0.236
46 11.172 0.339 0.234 1.976 1.978 1.973 1.979 1.976 0.005
0.006 0.007 0.005 0.005 0.233 0.228 0.229
47 11.191 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
48 11.184 0.349 0.232 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.229 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 0.327 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.232
63 11.169 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 0.320 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 11.169 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.163 0.321 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 0.232
67 11.173 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 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 0.342 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 0.230
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 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.229 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 0.228 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 0.229 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 2.051 0.502 0.036 0.209 0.232 0.214 0.111 0.074 0.111
0.139 0.103 0.076 0.104 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 10. Mean atomic displacement = 0.0264
* Maximum dynamic memory allocated = 354 MB
siesta: ==============================
Begin CG move = 32
==============================
outcoor: Atomic coordinates (fractional):
0.46560191 0.43312992 0.38212735 1 1 O
0.48422428 0.91839117 0.37633264 1 2 O
0.98596935 0.17066244 0.37643502 1 3 O
0.97979131 0.67561877 0.37904866 1 4 O
0.64945090 0.17106404 0.37646031 1 5 O
0.65553946 0.67575896 0.37908653 1 6 O
0.81727631 0.42139576 0.37794502 1 7 O
0.81757812 0.92254002 0.37454406 1 8 O
0.17053877 0.43312313 0.38205943 1 9 O
0.15127301 0.91840976 0.37636175 1 10 O
0.31771158 0.16142221 0.37802466 1 11 O
0.31787831 0.65552103 0.38165151 1 12 O
0.65073884 0.33831049 0.36804495 2 13 Zn
0.65139136 0.83855648 0.36595874 2 14 Zn
0.98395757 0.33818497 0.36798162 2 15 Zn
0.98404693 0.83862544 0.36612292 2 16 Zn
0.31774902 0.31529506 0.36335948 2 17 Zn
0.31772131 0.83578725 0.36802786 2 18 Zn
0.48569910 0.08481109 0.36598488 2 19 Zn
0.50854349 0.59827760 0.36137796 2 20 Zn
0.14986798 0.08468002 0.36595164 2 21 Zn
0.12706512 0.59825135 0.36140984 2 22 Zn
0.81756697 0.08962952 0.36586426 2 23 Zn
0.81758758 0.58850290 0.36782347 2 24 Zn
0.64829843 0.33279546 0.32485289 1 25 O
0.65010245 0.82820306 0.32293379 1 26 O
0.98714201 0.33310890 0.32482715 1 27 O
0.98527123 0.82844742 0.32303996 1 28 O
0.31774227 0.33175644 0.32286620 1 29 O
0.31771628 0.82955271 0.32482585 1 30 O
0.48458669 0.08151664 0.32263569 1 31 O
0.48131959 0.58198714 0.32143179 1 32 O
0.15074079 0.08152566 0.32264564 1 33 O
0.15406187 0.58203804 0.32142543 1 34 O
0.81781961 0.08224460 0.32261549 1 35 O
0.81733319 0.58205568 0.32346786 1 36 O
0.81766596 0.41327245 0.31071108 2 37 Zn
0.81771966 0.91289430 0.30968323 2 38 Zn
0.15057212 0.41272260 0.30882191 2 39 Zn
0.15119463 0.91301279 0.30969823 2 40 Zn
0.48493064 0.41264636 0.30883853 2 41 Zn
0.48413598 0.91301074 0.30970653 2 42 Zn
0.65110788 0.16552087 0.30917982 2 43 Zn
0.65252073 0.66312209 0.30785282 2 44 Zn
0.31767436 0.16252532 0.30882127 2 45 Zn
0.31762230 0.67109051 0.30746244 2 46 Zn
0.98431380 0.16576925 0.30916398 2 47 Zn
0.98272504 0.66322162 0.30818486 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
0.31760383 0.50925285 0.39377794 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 -7.1671 D
Electric field for dipole correction = 0.000000 0.000000 0.001981 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0978 -117980.7560 -117980.8337 0.0403 -5.1323
Dipole moment in unit cell = 0.0000 0.0000 -17.4518 D
Electric field for dipole correction = 0.000000 0.000000 0.004824 Ry/Bohr/e
siesta: 2 -117986.8345 -117980.3592 -117980.4451 1.7003 -3.3394
Dipole moment in unit cell = 0.0000 0.0000 -7.4560 D
Electric field for dipole correction = 0.000000 0.000000 0.002061 Ry/Bohr/e
siesta: 3 -117981.0847 -117980.7606 -117980.8202 0.0383 -5.1026
Dipole moment in unit cell = 0.0000 0.0000 -7.5310 D
Electric field for dipole correction = 0.000000 0.000000 0.002082 Ry/Bohr/e
siesta: 4 -117981.0819 -117980.7650 -117980.8439 0.0372 -5.0931
Dipole moment in unit cell = 0.0000 0.0000 -7.6603 D
Electric field for dipole correction = 0.000000 0.000000 0.002117 Ry/Bohr/e
siesta: 5 -117981.0741 -117980.7834 -117980.8603 0.0332 -5.0736
Dipole moment in unit cell = 0.0000 0.0000 -7.5286 D
Electric field for dipole correction = 0.000000 0.000000 0.002081 Ry/Bohr/e
siesta: 6 -117981.0675 -117980.8024 -117980.8758 0.0303 -5.0857
Dipole moment in unit cell = 0.0000 0.0000 -7.4742 D
Electric field for dipole correction = 0.000000 0.000000 0.002066 Ry/Bohr/e
siesta: 7 -117981.0655 -117980.8207 -117980.8961 0.0274 -5.0883
Dipole moment in unit cell = 0.0000 0.0000 -7.6976 D
Electric field for dipole correction = 0.000000 0.000000 0.002128 Ry/Bohr/e
siesta: 8 -117981.0677 -117980.9269 -117981.0036 0.0114 -5.0438
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: 9 -117981.0683 -117980.9466 -117981.0207 0.0122 -5.0466
Dipole moment in unit cell = 0.0000 0.0000 -7.3402 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: 10 -117981.0635 -117980.9952 -117981.0695 0.0094 -5.0922
Dipole moment in unit cell = 0.0000 0.0000 -7.3475 D
Electric field for dipole correction = 0.000000 0.000000 0.002031 Ry/Bohr/e
siesta: 11 -117981.0632 -117981.0007 -117981.0777 0.0079 -5.0923
Dipole moment in unit cell = 0.0000 0.0000 -7.3599 D
Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: 12 -117981.0624 -117981.0109 -117981.0875 0.0083 -5.0924
Dipole moment in unit cell = 0.0000 0.0000 -7.4338 D
Electric field for dipole correction = 0.000000 0.000000 0.002055 Ry/Bohr/e
siesta: 13 -117981.0605 -117981.0301 -117981.1065 0.0091 -5.0823
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: 14 -117981.0601 -117981.0403 -117981.1160 0.0044 -5.0815
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: 15 -117981.0600 -117981.0449 -117981.1206 0.0038 -5.0820
Dipole moment in unit cell = 0.0000 0.0000 -7.4438 D
Electric field for dipole correction = 0.000000 0.000000 0.002057 Ry/Bohr/e
siesta: 16 -117981.0600 -117981.0457 -117981.1213 0.0025 -5.0820
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: 17 -117981.0597 -117981.0504 -117981.1260 0.0015 -5.0840
Dipole moment in unit cell = 0.0000 0.0000 -7.4294 D
Electric field for dipole correction = 0.000000 0.000000 0.002054 Ry/Bohr/e
siesta: 18 -117981.0596 -117981.0510 -117981.1268 0.0013 -5.0859
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: 19 -117981.0595 -117981.0510 -117981.1270 0.0012 -5.0868
Dipole moment in unit cell = 0.0000 0.0000 -7.4212 D
Electric field for dipole correction = 0.000000 0.000000 0.002051 Ry/Bohr/e
siesta: 20 -117981.0595 -117981.0527 -117981.1288 0.0008 -5.0876
Dipole moment in unit cell = 0.0000 0.0000 -7.4234 D
Electric field for dipole correction = 0.000000 0.000000 0.002052 Ry/Bohr/e
siesta: 21 -117981.0595 -117981.0533 -117981.1295 0.0008 -5.0873
Dipole moment in unit cell = 0.0000 0.0000 -7.4302 D
Electric field for dipole correction = 0.000000 0.000000 0.002054 Ry/Bohr/e
siesta: 22 -117981.0595 -117981.0533 -117981.1295 0.0006 -5.0868
Dipole moment in unit cell = 0.0000 0.0000 -7.4291 D
Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e
siesta: 23 -117981.0595 -117981.0533 -117981.1294 0.0007 -5.0869
Dipole moment in unit cell = 0.0000 0.0000 -7.4279 D
Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e
siesta: 24 -117981.0595 -117981.0535 -117981.1296 0.0007 -5.0871
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: 25 -117981.0595 -117981.0565 -117981.1326 0.0003 -5.0871
Dipole moment in unit cell = 0.0000 0.0000 -7.4275 D
Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0569
siesta: Atomic forces (eV/Ang):
1 -0.100567 -0.046454 -0.056582
2 0.062972 -0.054829 -0.041864
3 0.055200 0.119077 -0.085364
4 0.057175 -0.082730 0.028529
5 -0.059948 0.049694 -0.081075
6 -0.051256 -0.063554 0.037838
7 0.047204 0.138984 -0.034780
8 0.004990 0.064373 -0.026965
9 -0.031440 -0.096394 -0.067383
10 -0.052202 -0.063786 -0.033948
11 0.002723 -0.171934 0.174238
12 -0.012120 -0.089975 -0.143907
13 0.041118 -0.008203 0.130253
14 0.039149 -0.078644 0.094998
15 0.002649 -0.016319 0.158528
16 -0.056192 -0.071060 0.061771
17 0.004425 0.371871 0.090842
18 0.001636 -0.023722 0.081963
19 -0.019128 -0.047683 0.092372
20 -0.339389 -0.126724 0.111567
21 0.010457 -0.047272 0.095921
22 0.339193 -0.118492 0.085375
23 0.014108 -0.028518 0.074964
24 0.002762 -0.087192 0.036763
25 -0.029541 0.025522 -0.058514
26 0.022797 -0.005665 -0.075505
27 0.026998 0.025492 -0.043019
28 -0.019694 -0.002665 -0.060795
29 -0.006299 -0.095177 -0.153866
30 -0.006796 -0.017291 -0.038580
31 -0.009505 0.014819 -0.064886
32 0.110026 -0.016524 -0.028823
33 0.019505 0.017094 -0.071514
34 -0.099906 -0.030306 0.004308
35 -0.015703 -0.025001 -0.129307
36 0.010562 -0.022697 0.045338
37 -0.007086 -0.074245 -0.025574
38 0.001983 0.043379 -0.023345
39 -0.043906 -0.050007 0.017367
40 0.046362 0.003734 -0.027814
41 0.045868 -0.040928 0.024106
42 -0.036419 0.006624 -0.033030
43 -0.030500 0.032086 -0.027568
44 0.097606 0.022857 -0.081303
45 0.000745 -0.045269 -0.194128
46 0.015890 -0.110442 0.023144
47 0.031514 0.050187 0.024228
48 -0.102491 0.023819 -0.069990
49 -0.002920 -0.021109 0.667269
50 -0.002200 -0.047637 0.310981
51 0.023386 0.017726 0.155210
52 0.061818 -0.068443 0.376593
53 -0.019744 0.020332 0.156867
54 -0.058777 -0.078979 0.372541
55 -0.017221 0.072556 0.570236
56 -0.023741 -0.021362 0.248255
57 0.013047 0.070952 0.487720
58 0.014257 -0.033810 0.243212
59 -0.002680 0.052070 0.471306
60 0.003746 0.038520 0.127123
61 -0.017324 0.029689 0.106571
62 0.005700 -0.056646 0.021513
63 0.021942 0.042307 0.087528
64 0.037632 -0.001770 -0.024679
65 0.004057 0.034457 0.090316
66 -0.037172 0.003454 -0.007809
67 -0.002538 -0.105349 -0.124026
68 -0.002026 0.082209 -0.172428
69 -0.076135 -0.066037 -0.089612
70 -0.020475 0.028107 -0.063841
71 0.082357 -0.071161 -0.094335
72 0.025194 0.048342 -0.074799
73 0.002110 -0.000356 -0.047056
74 -0.002482 0.017351 -0.019817
75 -0.000302 -0.001882 -0.038453
76 -0.005739 0.012534 0.012867
77 0.002628 -0.001651 -0.041337
78 0.013072 0.009558 0.000411
79 0.000584 0.017347 0.020733
80 0.000704 -0.016796 0.022180
81 0.010659 0.012933 -0.001402
82 0.004763 -0.011058 0.015384
83 -0.008492 0.013995 0.002977
84 -0.003966 -0.015393 0.025224
85 -0.002275 0.033311 0.096756
86 -0.005777 0.039093 0.080789
87 -0.001709 0.034682 0.102395
88 -0.004714 0.041737 0.072711
89 0.001878 0.031788 0.105381
90 0.007505 0.038102 0.083522
91 -0.005172 -0.027492 -0.105918
92 -0.003235 -0.008873 -0.109888
93 0.000260 -0.025527 -0.099403
94 0.001900 -0.009348 -0.107247
95 0.003982 -0.031288 -0.114364
96 0.000810 -0.002945 -0.106925
97 0.000182 0.023705 0.154822
98 0.001227 0.020041 0.161519
99 0.000653 0.023301 0.153049
100 0.001851 0.020793 0.159531
101 -0.000314 0.022068 0.152681
102 -0.001451 0.020282 0.160372
103 0.002132 -0.015419 0.014625
104 0.001992 -0.021089 0.015744
105 -0.002417 -0.014305 0.015398
106 -0.001460 -0.019972 0.014115
107 0.000678 -0.013401 0.016390
108 0.000658 -0.019089 0.017602
109 0.001050 -0.169913 -0.168010
110 0.000944 -0.169628 -0.172878
111 -0.001066 -0.169001 -0.168401
112 -0.001079 -0.169018 -0.172219
113 -0.001047 -0.167994 -0.168897
114 -0.000788 -0.170350 -0.171354
115 -0.001498 0.067633 -0.202570
116 -0.001717 0.071524 -0.203581
117 0.000767 0.067204 -0.201294
118 -0.000109 0.069828 -0.204709
119 0.000428 0.065085 -0.204329
120 -0.000044 0.071266 -0.203787
121 -0.000472 0.067655 -0.342092
122 -0.000425 0.066110 -0.338802
123 0.000015 0.068544 -0.337004
124 0.000240 0.067131 -0.335641
125 0.000295 0.067005 -0.350024
126 0.000406 0.064796 -0.350153
127 -0.000064 -0.029906 -0.205358
128 -0.000024 -0.030607 -0.207602
129 0.000040 -0.030761 -0.210325
130 -0.000047 -0.031078 -0.209757
131 0.000038 -0.028788 -0.197058
132 0.000002 -0.028992 -0.195990
133 0.102270 -0.164573 -0.318724
----------------------------------------
Tot 0.104550 -1.251767 -1.398498
----------------------------------------
Max 0.667269
Res 0.112143 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.371871 constrained
Stress-tensor-Voigt (kbar): -19.39 -19.00 -9.39 -0.02 -0.14 -0.03
(Free)E + p*V (eV/cell) -117928.4282
Target enthalpy (eV/cell) -117981.1330
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 1.816 -0.018 1.728 1.737 1.734 -0.094 -0.083 -0.100
0.007 0.004 0.004 0.006 0.007
2 6.743 1.848 -0.026 1.663 1.894 1.623 -0.079 -0.137 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.739 1.849 -0.026 1.639 1.894 1.642 -0.074 -0.137 -0.076
0.006 0.006 0.004 0.006 0.006
4 6.751 1.863 -0.033 1.635 1.866 1.669 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.739 1.849 -0.026 1.639 1.895 1.642 -0.074 -0.137 -0.076
0.006 0.006 0.004 0.006 0.007
6 6.750 1.863 -0.033 1.634 1.865 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 1.628 1.914 1.654 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.734 1.847 -0.025 1.631 1.889 1.646 -0.075 -0.134 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.750 1.817 -0.019 1.729 1.736 1.738 -0.094 -0.083 -0.101
0.007 0.005 0.004 0.006 0.007
10 6.744 1.848 -0.026 1.664 1.894 1.623 -0.079 -0.137 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.754 1.859 -0.032 1.660 1.884 1.634 -0.070 -0.134 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.751 1.813 -0.018 1.737 1.730 1.736 -0.102 -0.082 -0.091
0.008 0.007 0.003 0.003 0.006
25 6.796 1.858 -0.041 1.762 1.739 1.750 -0.103 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.041 1.754 1.755 1.749 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.041 1.763 1.739 1.750 -0.103 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.753 1.756 1.749 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.827 1.858 -0.045 1.783 1.743 1.769 -0.109 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.799 1.858 -0.041 1.759 1.738 1.758 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.803 1.859 -0.042 1.756 1.758 1.746 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
32 6.823 1.860 -0.045 1.775 1.738 1.777 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.042 1.756 1.758 1.747 -0.101 -0.109 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.824 1.860 -0.046 1.775 1.739 1.777 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.799 1.860 -0.042 1.754 1.748 1.753 -0.101 -0.107 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.791 1.858 -0.040 1.744 1.759 1.740 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.760 1.753 1.759 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.751 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.043 1.772 1.757 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.828 1.854 -0.043 1.772 1.757 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 1.769 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102
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 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.041 1.759 1.755 1.762 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.822 1.856 -0.042 1.765 1.759 1.766 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.817 1.855 -0.041 1.760 1.761 1.761 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.769 1.760 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 6.830 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 1.767 -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 1.765 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 0.364 0.222 1.970 1.979 1.970 1.980 1.961 0.008
0.007 0.009 0.006 0.008 0.233 0.232 0.214
14 11.130 0.301 0.262 1.953 1.972 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.167 0.367 0.221 1.971 1.979 1.971 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.233 0.232 0.213
16 11.129 0.302 0.262 1.953 1.973 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.236 0.235
17 11.151 0.304 0.288 1.979 1.969 1.970 1.982 1.966 0.007
0.008 0.008 0.006 0.004 0.223 0.232 0.205
18 11.145 0.341 0.233 1.956 1.981 1.968 1.976 1.968 0.009
0.007 0.010 0.008 0.009 0.207 0.231 0.242
19 11.141 0.313 0.254 1.951 1.974 1.965 1.973 1.959 0.010
0.009 0.011 0.009 0.010 0.236 0.236 0.232
20 11.157 0.302 0.297 1.970 1.977 1.968 1.970 1.977 0.005
0.007 0.009 0.007 0.006 0.212 0.230 0.220
21 11.140 0.312 0.254 1.951 1.974 1.964 1.973 1.959 0.010
0.009 0.011 0.009 0.010 0.236 0.236 0.232
22 11.157 0.303 0.297 1.970 1.977 1.969 1.970 1.977 0.005
0.007 0.009 0.007 0.006 0.212 0.230 0.220
23 11.128 0.314 0.252 1.954 1.973 1.960 1.974 1.953 0.011
0.009 0.011 0.009 0.011 0.232 0.233 0.231
24 11.165 0.328 0.251 1.963 1.974 1.969 1.977 1.952 0.009
0.008 0.010 0.007 0.009 0.235 0.236 0.237
37 11.206 0.397 0.205 1.976 1.980 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.234
38 11.180 0.365 0.220 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.231
39 11.171 0.342 0.231 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.228 0.232
40 11.187 0.369 0.219 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
41 11.171 0.342 0.231 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
42 11.187 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
43 11.193 0.382 0.212 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
44 11.187 0.350 0.232 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.186 0.361 0.224 1.974 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.227 0.227 0.236
46 11.169 0.335 0.236 1.976 1.977 1.973 1.979 1.976 0.005
0.006 0.007 0.005 0.005 0.232 0.227 0.229
47 11.191 0.379 0.213 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
48 11.187 0.350 0.232 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.233
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 11.172 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.232
63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 0.320 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 11.169 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.164 0.321 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 0.232
67 11.171 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.176 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 11.173 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 0.230
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 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
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 0.229 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 0.229 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 2.059 0.520 0.034 0.210 0.233 0.214 0.112 0.071 0.111
0.139 0.104 0.073 0.101 0.138
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 357 MB
siesta: ==============================
Begin CG move = 33
==============================
outcoor: Atomic coordinates (fractional):
0.46536287 0.43351693 0.38235594 1 1 O
0.48416826 0.91836054 0.37628528 1 2 O
0.98591522 0.17075660 0.37636951 1 3 O
0.98000062 0.67539865 0.37891001 1 4 O
0.64951142 0.17111314 0.37640680 1 5 O
0.65534885 0.67552052 0.37895050 1 6 O
0.81734827 0.42169099 0.37774769 1 7 O
0.81760011 0.92265307 0.37449338 1 8 O
0.17060610 0.43345377 0.38228671 1 9 O
0.15132094 0.91836924 0.37631743 1 10 O
0.31769402 0.16190534 0.37787171 1 11 O
0.31785638 0.65564587 0.38167432 1 12 O
0.65090864 0.33826371 0.36801801 2 13 Zn
0.65134394 0.83856830 0.36600002 2 14 Zn
0.98385231 0.33810683 0.36796373 2 15 Zn
0.98408202 0.83863026 0.36615435 2 16 Zn
0.31776818 0.31660022 0.36349357 2 17 Zn
0.31771276 0.83603385 0.36803166 2 18 Zn
0.48559785 0.08492233 0.36593802 2 19 Zn
0.50777031 0.59812781 0.36139368 2 20 Zn
0.14994938 0.08480402 0.36591198 2 21 Zn
0.12783764 0.59812674 0.36140793 2 22 Zn
0.81758272 0.08964411 0.36587128 2 23 Zn
0.81760270 0.58846354 0.36777855 2 24 Zn
0.64821794 0.33275351 0.32483000 1 25 O
0.65015019 0.82819069 0.32293521 1 26 O
0.98723049 0.33307314 0.32481014 1 27 O
0.98522728 0.82842649 0.32303666 1 28 O
0.31772284 0.33184544 0.32299001 1 29 O
0.31771658 0.82950137 0.32483114 1 30 O
0.48448012 0.08147133 0.32261118 1 31 O
0.48147651 0.58194908 0.32144519 1 32 O
0.15088016 0.08146911 0.32262674 1 33 O
0.15388419 0.58200194 0.32144244 1 34 O
0.81778468 0.08223911 0.32260200 1 35 O
0.81734490 0.58185171 0.32341981 1 36 O
0.81767358 0.41318038 0.31068817 2 37 Zn
0.81771527 0.91290730 0.30968512 2 38 Zn
0.15065820 0.41260538 0.30884472 2 39 Zn
0.15121293 0.91296200 0.30970092 2 40 Zn
0.48485547 0.41255556 0.30886526 2 41 Zn
0.48412851 0.91296633 0.30971329 2 42 Zn
0.65104684 0.16544031 0.30919189 2 43 Zn
0.65252604 0.66309341 0.30785384 2 44 Zn
0.31768166 0.16266230 0.30884221 2 45 Zn
0.31762911 0.67110534 0.30745890 2 46 Zn
0.98437522 0.16567858 0.30918365 2 47 Zn
0.98265377 0.66317228 0.30816361 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
0.31768913 0.50973433 0.39386499 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 -7.4191 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 -117981.0670 -117981.1194 -117981.1955 0.0199 -5.0741
Dipole moment in unit cell = 0.0000 0.0000 -7.1652 D
Electric field for dipole correction = 0.000000 0.000000 0.001980 Ry/Bohr/e
siesta: 2 -117981.1567 -117981.0579 -117981.1331 0.3812 -5.0844
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: 3 -117981.0653 -117981.1153 -117981.2064 0.0179 -5.0777
Dipole moment in unit cell = 0.0000 0.0000 -7.3917 D
Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e
siesta: 4 -117981.0650 -117981.1138 -117981.1900 0.0173 -5.0788
Dipole moment in unit cell = 0.0000 0.0000 -7.3504 D
Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e
siesta: 5 -117981.0652 -117981.0987 -117981.1751 0.0118 -5.0883
Dipole moment in unit cell = 0.0000 0.0000 -7.3598 D
Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: 6 -117981.0651 -117981.0972 -117981.1739 0.0114 -5.0873
Dipole moment in unit cell = 0.0000 0.0000 -7.4028 D
Electric field for dipole correction = 0.000000 0.000000 0.002046 Ry/Bohr/e
siesta: 7 -117981.0649 -117981.0831 -117981.1595 0.0068 -5.0838
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: 8 -117981.0646 -117981.0749 -117981.1509 0.0063 -5.0824
Dipole moment in unit cell = 0.0000 0.0000 -7.3917 D
Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e
siesta: 9 -117981.0645 -117981.0694 -117981.1457 0.0020 -5.0841
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 -117981.0645 -117981.0671 -117981.1436 0.0022 -5.0799
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: 11 -117981.0645 -117981.0670 -117981.1431 0.0017 -5.0802
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: 12 -117981.0644 -117981.0650 -117981.1412 0.0015 -5.0835
Dipole moment in unit cell = 0.0000 0.0000 -7.3929 D
Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e
siesta: 13 -117981.0643 -117981.0646 -117981.1410 0.0006 -5.0836
Dipole moment in unit cell = 0.0000 0.0000 -7.3948 D
Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e
siesta: 14 -117981.0643 -117981.0645 -117981.1409 0.0005 -5.0833
Dipole moment in unit cell = 0.0000 0.0000 -7.3943 D
Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0643
siesta: Atomic forces (eV/Ang):
1 -0.017841 -0.080042 -0.105530
2 0.079859 -0.018658 -0.026766
3 0.071178 0.098458 -0.068447
4 0.066243 -0.081017 0.003454
5 -0.077675 0.044165 -0.068508
6 -0.062888 -0.063067 0.009351
7 0.036676 0.082244 0.007346
8 0.001965 0.040404 -0.018386
9 -0.059498 -0.101848 -0.102791
10 -0.070957 -0.024711 -0.019504
11 0.006247 -0.153878 0.170231
12 -0.011161 -0.030662 -0.155547
13 0.017785 0.006769 0.130164
14 0.054202 -0.087239 0.070226
15 0.030118 0.010626 0.153824
16 -0.066649 -0.087414 0.045656
17 -0.000989 0.357837 0.058138
18 0.002932 -0.045002 0.067826
19 -0.014732 -0.040751 0.105867
20 -0.295420 -0.096035 0.101917
21 0.005179 -0.045469 0.108283
22 0.300846 -0.094268 0.094824
23 0.011106 -0.024989 0.059386
24 0.002666 -0.031367 0.031292
25 -0.024683 0.021447 -0.055600
26 0.016849 -0.004758 -0.073907
27 0.020745 0.019798 -0.043281
28 -0.014373 -0.002700 -0.061465
29 -0.000888 -0.089615 -0.174074
30 -0.006210 -0.018461 -0.041377
31 0.000595 0.014185 -0.066817
32 0.077623 -0.019601 -0.046994
33 0.005516 0.016534 -0.074755
34 -0.066392 -0.032947 -0.027376
35 -0.010752 -0.022789 -0.127415
36 0.007315 -0.007017 0.040460
37 -0.006648 -0.066830 -0.028488
38 0.002549 0.034794 -0.022939
39 -0.048266 -0.020815 0.004296
40 0.037655 0.015939 -0.028397
41 0.042728 -0.023523 0.006081
42 -0.027978 0.014744 -0.035340
43 -0.021079 0.031542 -0.034151
44 0.105989 0.028863 -0.073226
45 0.000903 -0.050316 -0.185637
46 0.013051 -0.125935 0.025944
47 0.025722 0.038057 0.014080
48 -0.101899 0.030778 -0.062280
49 -0.002696 -0.022610 0.660724
50 -0.002054 -0.048310 0.309450
51 0.025965 0.017346 0.166173
52 0.062009 -0.070139 0.376470
53 -0.022562 0.019507 0.169089
54 -0.059112 -0.080550 0.373442
55 -0.017826 0.072435 0.570811
56 -0.024676 -0.021251 0.247091
57 0.013663 0.070551 0.490449
58 0.015565 -0.033567 0.236295
59 -0.002705 0.056873 0.478586
60 0.003453 0.037569 0.130019
61 -0.017122 0.030741 0.108022
62 0.004413 -0.057037 0.021568
63 0.022697 0.042453 0.088920
64 0.038825 -0.003056 -0.024675
65 0.003105 0.034988 0.091747
66 -0.037176 0.001787 -0.008265
67 -0.002292 -0.105196 -0.126571
68 -0.001725 0.084194 -0.172954
69 -0.075692 -0.067735 -0.088651
70 -0.020771 0.029686 -0.063803
71 0.081684 -0.072432 -0.093401
72 0.025224 0.048756 -0.074202
73 0.002112 -0.000613 -0.047549
74 -0.002326 0.017461 -0.019079
75 -0.000537 -0.002062 -0.038662
76 -0.005918 0.012710 0.013278
77 0.002857 -0.001890 -0.041508
78 0.013048 0.009779 0.001223
79 0.000507 0.017572 0.020350
80 0.000661 -0.017189 0.022455
81 0.010633 0.013333 -0.001500
82 0.004786 -0.011454 0.015739
83 -0.008390 0.014314 0.002872
84 -0.003928 -0.015621 0.025261
85 -0.002319 0.033172 0.097023
86 -0.005828 0.039246 0.080280
87 -0.001697 0.034744 0.102381
88 -0.004595 0.041860 0.072283
89 0.001905 0.031660 0.105603
90 0.007439 0.038301 0.083305
91 -0.005074 -0.027907 -0.106029
92 -0.003223 -0.008584 -0.110016
93 0.000243 -0.025856 -0.099573
94 0.001806 -0.009053 -0.107335
95 0.003894 -0.031587 -0.114409
96 0.000892 -0.002698 -0.106990
97 0.000182 0.023683 0.154656
98 0.001204 0.020014 0.161605
99 0.000662 0.023287 0.152963
100 0.001861 0.020763 0.159661
101 -0.000307 0.022062 0.152566
102 -0.001423 0.020266 0.160442
103 0.002133 -0.015394 0.014652
104 0.002002 -0.021217 0.015713
105 -0.002384 -0.014267 0.015340
106 -0.001472 -0.020086 0.014099
107 0.000642 -0.013350 0.016362
108 0.000669 -0.019226 0.017608
109 0.001027 -0.169802 -0.167885
110 0.000954 -0.169623 -0.172865
111 -0.001043 -0.168879 -0.168277
112 -0.001073 -0.169007 -0.172234
113 -0.001054 -0.167895 -0.168775
114 -0.000802 -0.170315 -0.171366
115 -0.001490 0.067602 -0.202485
116 -0.001735 0.071613 -0.203524
117 0.000749 0.067176 -0.201208
118 -0.000103 0.069907 -0.204623
119 0.000439 0.065034 -0.204214
120 -0.000033 0.071351 -0.203715
121 -0.000462 0.067630 -0.342156
122 -0.000440 0.066065 -0.338819
123 0.000008 0.068536 -0.337052
124 0.000245 0.067088 -0.335667
125 0.000288 0.067004 -0.350073
126 0.000406 0.064760 -0.350169
127 -0.000063 -0.029884 -0.205349
128 -0.000024 -0.030602 -0.207580
129 0.000040 -0.030738 -0.210313
130 -0.000047 -0.031072 -0.209732
131 0.000037 -0.028764 -0.197048
132 0.000002 -0.028986 -0.195968
133 0.054840 -0.172919 -0.210910
----------------------------------------
Tot 0.108844 -1.098084 -1.500964
----------------------------------------
Max 0.660724
Res 0.110133 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.357837 constrained
Stress-tensor-Voigt (kbar): -19.53 -19.13 -9.46 -0.01 -0.14 -0.01
(Free)E + p*V (eV/cell) -117928.0715
Target enthalpy (eV/cell) -117981.1407
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.749 1.817 -0.019 1.728 1.735 1.736 -0.094 -0.083 -0.100
0.007 0.005 0.004 0.006 0.007
2 6.744 1.847 -0.026 1.664 1.895 1.623 -0.079 -0.137 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.740 1.849 -0.027 1.639 1.895 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.752 1.862 -0.032 1.635 1.869 1.669 -0.076 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.740 1.849 -0.027 1.639 1.896 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.751 1.863 -0.033 1.635 1.867 1.670 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.755 1.846 -0.027 1.630 1.916 1.654 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.735 1.847 -0.025 1.632 1.890 1.647 -0.075 -0.134 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.750 1.817 -0.019 1.729 1.735 1.738 -0.094 -0.083 -0.101
0.007 0.005 0.004 0.006 0.007
10 6.745 1.847 -0.026 1.664 1.895 1.624 -0.079 -0.137 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.755 1.858 -0.032 1.660 1.886 1.634 -0.070 -0.134 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.753 1.813 -0.018 1.740 1.730 1.736 -0.103 -0.082 -0.091
0.008 0.007 0.004 0.003 0.006
25 6.796 1.858 -0.041 1.762 1.739 1.750 -0.103 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
26 6.800 1.859 -0.041 1.753 1.755 1.749 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.041 1.763 1.739 1.750 -0.103 -0.104 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.800 1.859 -0.041 1.753 1.755 1.749 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.827 1.858 -0.045 1.783 1.743 1.769 -0.109 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.799 1.858 -0.041 1.759 1.738 1.758 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.804 1.859 -0.042 1.756 1.759 1.747 -0.101 -0.109 -0.099
0.007 0.008 0.005 0.008 0.006
32 6.823 1.860 -0.045 1.775 1.738 1.778 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.803 1.859 -0.042 1.756 1.758 1.747 -0.101 -0.109 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.824 1.860 -0.046 1.775 1.738 1.777 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.799 1.860 -0.042 1.754 1.748 1.752 -0.101 -0.107 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.792 1.859 -0.040 1.743 1.760 1.740 -0.098 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.760 1.753 1.759 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.751 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.772 1.757 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.041 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.828 1.854 -0.043 1.772 1.757 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 1.769 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.813 1.856 -0.041 1.758 1.756 1.761 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.824 1.856 -0.043 1.766 1.760 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.041 1.759 1.755 1.762 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.765 1.759 1.766 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.817 1.855 -0.041 1.760 1.761 1.761 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.769 1.759 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 6.830 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 1.764 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 1.765 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 0.364 0.222 1.970 1.979 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.233 0.232 0.213
14 11.129 0.302 0.262 1.953 1.973 1.962 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.167 0.367 0.221 1.970 1.979 1.970 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.233 0.232 0.213
16 11.129 0.302 0.262 1.953 1.973 1.962 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.236 0.235
17 11.150 0.304 0.288 1.979 1.969 1.970 1.982 1.966 0.007
0.008 0.008 0.006 0.004 0.223 0.232 0.205
18 11.144 0.339 0.234 1.956 1.981 1.968 1.976 1.968 0.009
0.007 0.010 0.008 0.010 0.206 0.231 0.242
19 11.141 0.314 0.253 1.951 1.974 1.964 1.973 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.232
20 11.155 0.301 0.297 1.970 1.977 1.968 1.970 1.977 0.005
0.007 0.009 0.007 0.006 0.212 0.230 0.220
21 11.140 0.313 0.254 1.951 1.974 1.964 1.973 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.232
22 11.156 0.302 0.297 1.970 1.977 1.968 1.970 1.977 0.005
0.007 0.009 0.007 0.006 0.212 0.230 0.220
23 11.128 0.314 0.252 1.954 1.973 1.960 1.974 1.953 0.011
0.009 0.011 0.009 0.011 0.232 0.234 0.231
24 11.162 0.326 0.251 1.963 1.974 1.969 1.977 1.951 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.205 0.396 0.205 1.976 1.980 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.234
38 11.180 0.365 0.220 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.232 0.224 0.231
39 11.171 0.342 0.231 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.228 0.232
40 11.187 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
41 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
42 11.187 0.368 0.220 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.231
43 11.193 0.382 0.212 1.975 1.979 1.973 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
44 11.187 0.350 0.232 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.186 0.362 0.224 1.974 1.979 1.974 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.227 0.227 0.236
46 11.170 0.336 0.236 1.976 1.977 1.973 1.979 1.976 0.005
0.006 0.007 0.005 0.005 0.232 0.227 0.229
47 11.191 0.379 0.213 1.974 1.979 1.973 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
48 11.187 0.350 0.232 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
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 11.172 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.230 0.232
63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 0.320 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 11.169 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.164 0.321 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 0.232
67 11.171 0.339 0.232 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 0.231
69 11.176 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 11.173 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 0.230
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 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
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 0.229 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 0.229 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 2.057 0.516 0.034 0.210 0.233 0.214 0.112 0.071 0.111
0.139 0.104 0.074 0.102 0.138
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0208
* Maximum dynamic memory allocated = 359 MB
siesta: ==============================
Begin CG move = 34
==============================
outcoor: Atomic coordinates (fractional):
0.46585671 0.43175267 0.38150677 1 1 O
0.48510960 0.91828752 0.37636476 1 2 O
0.98676597 0.17133071 0.37641712 1 3 O
0.98006549 0.67532550 0.37930495 1 4 O
0.64857894 0.17135146 0.37642069 1 5 O
0.65526460 0.67565138 0.37934982 1 6 O
0.81750714 0.42156433 0.37831460 1 7 O
0.81755787 0.92268039 0.37459875 1 8 O
0.16983313 0.43166176 0.38144664 1 9 O
0.15048968 0.91827242 0.37640280 1 10 O
0.31780455 0.15924383 0.37863750 1 11 O
0.31780810 0.65503556 0.38130195 1 12 O
0.65060806 0.33845226 0.36835158 2 13 Zn
0.65200914 0.83779299 0.36602376 2 14 Zn
0.98444282 0.33841596 0.36831891 2 15 Zn
0.98332904 0.83787307 0.36615693 2 16 Zn
0.31770484 0.31599134 0.36323355 2 17 Zn
0.31776551 0.83496071 0.36815556 2 18 Zn
0.48573652 0.08426424 0.36627916 2 19 Zn
0.50703235 0.59773004 0.36155183 2 20 Zn
0.14977242 0.08407007 0.36623779 2 21 Zn
0.12863077 0.59767352 0.36160136 2 22 Zn
0.81764774 0.08939066 0.36596941 2 23 Zn
0.81758654 0.58830686 0.36796636 2 24 Zn
0.64820075 0.33305341 0.32478379 1 25 O
0.65018208 0.82818482 0.32278464 1 26 O
0.98718663 0.33334168 0.32477191 1 27 O
0.98520909 0.82846212 0.32292398 1 28 O
0.31776852 0.33083389 0.32229819 1 29 O
0.31765473 0.82948802 0.32473426 1 30 O
0.48478427 0.08171884 0.32254726 1 31 O
0.48179985 0.58188887 0.32131447 1 32 O
0.15054425 0.08176806 0.32253136 1 33 O
0.15372932 0.58182269 0.32134051 1 34 O
0.81777683 0.08206059 0.32238703 1 35 O
0.81738399 0.58236295 0.32363455 1 36 O
0.81758693 0.41286951 0.31069578 2 37 Zn
0.81775258 0.91316695 0.30963433 2 38 Zn
0.14994308 0.41275639 0.30878941 2 39 Zn
0.15153162 0.91323978 0.30963707 2 40 Zn
0.48548564 0.41260959 0.30880248 2 41 Zn
0.48387457 0.91321608 0.30962427 2 42 Zn
0.65101062 0.16593417 0.30909036 2 43 Zn
0.65355241 0.66341924 0.30770575 2 44 Zn
0.31767008 0.16185080 0.30841538 2 45 Zn
0.31773824 0.66999239 0.30752027 2 46 Zn
0.98445601 0.16625616 0.30915652 2 47 Zn
0.98185219 0.66357225 0.30809956 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
0.31798910 0.50691545 0.39320299 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 -6.7549 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 -117981.1450 -117980.9518 -117981.0282 0.0513 -5.0967
Dipole moment in unit cell = 0.0000 0.0000 -34.4155 D
Electric field for dipole correction = 0.000000 0.000000 0.009512 Ry/Bohr/e
siesta: 2 -118119.2709 -117977.2908 -117977.3761 2.8402 -2.5189
Dipole moment in unit cell = 0.0000 0.0000 -7.0463 D
Electric field for dipole correction = 0.000000 0.000000 0.001948 Ry/Bohr/e
siesta: 3 -117981.1004 -117980.9409 -117981.0016 0.0322 -5.0801
Dipole moment in unit cell = 0.0000 0.0000 -7.1983 D
Electric field for dipole correction = 0.000000 0.000000 0.001990 Ry/Bohr/e
siesta: 4 -117981.0935 -117980.9356 -117981.0180 0.0310 -5.0687
Dipole moment in unit cell = 0.0000 0.0000 -7.3305 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 5 -117981.0923 -117980.9323 -117981.0107 0.0291 -5.0584
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: 6 -117981.0904 -117980.9372 -117981.0121 0.0263 -5.0622
Dipole moment in unit cell = 0.0000 0.0000 -7.1674 D
Electric field for dipole correction = 0.000000 0.000000 0.001981 Ry/Bohr/e
siesta: 7 -117981.0872 -117980.9598 -117981.0340 0.0224 -5.0878
Dipole moment in unit cell = 0.0000 0.0000 -7.2246 D
Electric field for dipole correction = 0.000000 0.000000 0.001997 Ry/Bohr/e
siesta: 8 -117981.0844 -117980.9754 -117981.0533 0.0164 -5.0884
Dipole moment in unit cell = 0.0000 0.0000 -7.3174 D
Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e
siesta: 9 -117981.0849 -117980.9972 -117981.0745 0.0241 -5.0841
Dipole moment in unit cell = 0.0000 0.0000 -7.3088 D
Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e
siesta: 10 -117981.0849 -117981.0081 -117981.0851 0.0075 -5.0835
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: 11 -117981.0847 -117981.0138 -117981.0902 0.0071 -5.0807
Dipole moment in unit cell = 0.0000 0.0000 -7.3414 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: 12 -117981.0836 -117981.0273 -117981.1035 0.0051 -5.0741
Dipole moment in unit cell = 0.0000 0.0000 -7.3553 D
Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e
siesta: 13 -117981.0840 -117981.0343 -117981.1099 0.0098 -5.0701
Dipole moment in unit cell = 0.0000 0.0000 -7.3381 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 14 -117981.0828 -117981.0462 -117981.1210 0.0046 -5.0689
Dipole moment in unit cell = 0.0000 0.0000 -7.3359 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 15 -117981.0828 -117981.0490 -117981.1244 0.0044 -5.0680
Dipole moment in unit cell = 0.0000 0.0000 -7.3049 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 16 -117981.0822 -117981.0574 -117981.1328 0.0013 -5.0694
Dipole moment in unit cell = 0.0000 0.0000 -7.3036 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 17 -117981.0823 -117981.0593 -117981.1354 0.0012 -5.0698
Dipole moment in unit cell = 0.0000 0.0000 -7.2998 D
Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e
siesta: 18 -117981.0822 -117981.0640 -117981.1401 0.0019 -5.0707
Dipole moment in unit cell = 0.0000 0.0000 -7.2985 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 19 -117981.0823 -117981.0676 -117981.1437 0.0008 -5.0710
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: 20 -117981.0822 -117981.0695 -117981.1455 0.0006 -5.0714
Dipole moment in unit cell = 0.0000 0.0000 -7.2999 D
Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e
siesta: 21 -117981.0823 -117981.0705 -117981.1466 0.0005 -5.0715
Dipole moment in unit cell = 0.0000 0.0000 -7.3029 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0718
siesta: Atomic forces (eV/Ang):
1 -0.133505 -0.033659 0.066828
2 -0.079896 -0.211962 -0.049708
3 -0.070800 -0.009941 -0.078053
4 0.177092 -0.193473 -0.026480
5 0.092975 0.000955 -0.066805
6 -0.176917 -0.220077 -0.022827
7 0.012955 0.077824 -0.084553
8 0.006585 0.040063 -0.017163
9 0.163752 -0.005855 0.087763
10 0.065954 -0.223915 -0.047108
11 -0.022133 0.487710 -0.111943
12 -0.004826 -0.433122 0.020971
13 0.179429 -0.019674 0.001938
14 -0.027587 0.049039 0.005740
15 -0.141313 -0.004877 0.003417
16 0.043515 0.024515 0.007019
17 -0.003083 -0.443979 -0.102116
18 -0.000374 0.172728 0.004349
19 -0.049761 -0.052693 -0.046012
20 0.003960 0.143062 -0.154683
21 0.039975 -0.032325 -0.036866
22 -0.007469 0.138930 -0.177169
23 0.007117 0.099131 -0.009458
24 -0.002656 -0.007277 -0.010147
25 0.022998 0.008292 0.038731
26 0.007638 0.015753 -0.011142
27 -0.026262 0.022725 0.050476
28 -0.001358 0.024098 -0.008658
29 -0.013590 -0.060224 0.130123
30 0.004354 -0.073301 0.009215
31 -0.044214 0.002318 0.006006
32 0.168669 0.005258 0.104481
33 0.058053 -0.001946 0.018248
34 -0.150815 0.012755 0.120881
35 -0.010611 0.048128 -0.019575
36 0.004237 -0.101121 0.023173
37 0.019060 0.055878 -0.004678
38 -0.005252 -0.009514 -0.013796
39 0.058708 -0.063971 0.011725
40 -0.013989 -0.031077 0.025538
41 -0.044896 -0.036386 0.010942
42 0.005864 -0.027421 0.038564
43 -0.011909 0.045811 0.040766
44 -0.014290 -0.033132 -0.003132
45 0.008277 0.002698 -0.074512
46 -0.007195 0.122693 -0.007341
47 0.000023 0.059323 0.040555
48 -0.001022 -0.050593 -0.047533
49 -0.004702 -0.012904 0.664257
50 -0.002938 -0.054682 0.270506
51 0.015833 0.018776 0.111690
52 0.065087 -0.062908 0.343546
53 -0.011025 0.020997 0.111936
54 -0.061345 -0.072088 0.333767
55 -0.021753 0.078613 0.533706
56 -0.012964 -0.022020 0.198248
57 0.015542 0.077072 0.461960
58 0.002813 -0.034640 0.213786
59 -0.000618 0.038226 0.351706
60 0.004677 0.039242 0.127262
61 -0.012233 0.028202 0.115383
62 0.008722 -0.063078 0.008514
63 0.036155 0.036164 0.076743
64 0.024848 -0.006860 -0.018660
65 -0.015278 0.029153 0.083024
66 -0.026975 -0.000433 0.000143
67 -0.003578 -0.084083 -0.110838
68 -0.004034 0.067487 -0.163597
69 -0.068576 -0.066665 -0.089000
70 -0.021446 0.034606 -0.062633
71 0.075652 -0.067033 -0.096342
72 0.028175 0.056818 -0.075207
73 0.001267 -0.000520 -0.048709
74 -0.002922 0.018010 -0.017921
75 -0.001318 -0.001246 -0.036000
76 -0.003001 0.013721 0.009988
77 0.004511 -0.001137 -0.040449
78 0.010834 0.010630 -0.003193
79 0.000844 0.013879 0.020670
80 0.001127 -0.014955 0.020413
81 0.009205 0.013086 -0.004577
82 0.004896 -0.011494 0.015106
83 -0.007407 0.013396 0.001108
84 -0.004510 -0.016017 0.026103
85 -0.002879 0.034445 0.097574
86 -0.004224 0.038510 0.079959
87 -0.002222 0.035401 0.099086
88 -0.005006 0.041016 0.074909
89 0.002986 0.032754 0.104886
90 0.006243 0.037286 0.081935
91 -0.006042 -0.026793 -0.104580
92 -0.002805 -0.009550 -0.110223
93 0.000707 -0.026765 -0.099574
94 0.002285 -0.008844 -0.107229
95 0.004408 -0.030634 -0.113280
96 -0.000004 -0.003955 -0.107735
97 0.000298 0.023552 0.155576
98 0.001278 0.020129 0.161346
99 0.000771 0.023060 0.153359
100 0.001514 0.020915 0.159714
101 -0.000549 0.021895 0.153150
102 -0.001200 0.020448 0.160696
103 0.002039 -0.015264 0.014697
104 0.001883 -0.021096 0.016247
105 -0.002465 -0.014443 0.015572
106 -0.001356 -0.019739 0.014733
107 0.000842 -0.013543 0.016384
108 0.000654 -0.018902 0.018017
109 0.001111 -0.169940 -0.168629
110 0.000789 -0.169636 -0.172995
111 -0.001203 -0.169073 -0.168917
112 -0.000992 -0.169070 -0.172282
113 -0.000973 -0.167996 -0.169240
114 -0.000716 -0.170421 -0.171740
115 -0.001458 0.067815 -0.202769
116 -0.001674 0.071414 -0.203970
117 0.000794 0.067410 -0.201595
118 -0.000082 0.069722 -0.205189
119 0.000364 0.065381 -0.204779
120 -0.000116 0.071045 -0.204057
121 -0.000465 0.067573 -0.341981
122 -0.000409 0.066155 -0.338746
123 0.000005 0.068477 -0.336890
124 0.000239 0.067175 -0.335605
125 0.000334 0.066921 -0.349929
126 0.000376 0.064857 -0.350130
127 -0.000065 -0.029900 -0.205250
128 -0.000015 -0.030591 -0.207488
129 0.000038 -0.030755 -0.210213
130 -0.000048 -0.031063 -0.209652
131 0.000042 -0.028788 -0.196950
132 -0.000004 -0.028981 -0.195878
133 -0.046653 0.171699 -0.129386
----------------------------------------
Tot 0.055401 -0.777196 -1.750619
----------------------------------------
Max 0.664257
Res 0.112115 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.487710 constrained
Stress-tensor-Voigt (kbar): -19.26 -18.95 -9.10 0.02 -0.23 0.00
(Free)E + p*V (eV/cell) -117928.9628
Target enthalpy (eV/cell) -117981.1478
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 1.819 -0.021 1.731 1.741 1.735 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.743 1.848 -0.026 1.662 1.897 1.622 -0.078 -0.137 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.741 1.848 -0.026 1.640 1.898 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.749 1.863 -0.032 1.635 1.866 1.668 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.848 -0.026 1.640 1.898 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.749 1.864 -0.033 1.634 1.865 1.669 -0.075 -0.132 -0.075
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.027 1.628 1.917 1.653 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.737 1.847 -0.025 1.635 1.889 1.647 -0.075 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.753 1.819 -0.021 1.730 1.741 1.733 -0.095 -0.084 -0.100
0.007 0.005 0.004 0.006 0.008
10 6.743 1.848 -0.026 1.662 1.896 1.623 -0.078 -0.137 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.745 1.862 -0.031 1.659 1.879 1.627 -0.072 -0.133 -0.076
0.006 0.006 0.005 0.007 0.006
12 6.748 1.814 -0.019 1.726 1.735 1.736 -0.100 -0.082 -0.091
0.008 0.007 0.004 0.004 0.006
25 6.796 1.859 -0.040 1.760 1.741 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.799 1.859 -0.041 1.752 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.796 1.858 -0.041 1.761 1.741 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 1.751 1.755 1.749 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.824 1.858 -0.045 1.781 1.742 1.768 -0.109 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.757 1.738 1.756 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.799 1.859 -0.041 1.754 1.757 1.744 -0.101 -0.108 -0.098
0.006 0.008 0.005 0.008 0.006
32 6.821 1.859 -0.045 1.774 1.737 1.776 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.800 1.859 -0.041 1.754 1.758 1.744 -0.101 -0.109 -0.098
0.006 0.008 0.005 0.008 0.006
34 6.822 1.859 -0.045 1.774 1.739 1.776 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.797 1.860 -0.041 1.750 1.749 1.752 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.790 1.859 -0.040 1.743 1.757 1.740 -0.098 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.751 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.043 1.771 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.769 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 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 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
55 6.813 1.856 -0.041 1.758 1.757 1.761 -0.102 -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 6.814 1.856 -0.041 1.759 1.755 1.762 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.765 1.760 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.820 1.856 -0.042 1.762 1.762 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.768 1.761 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 1.765 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 1.767 -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 1.749 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 1.766 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 1.765 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 11.164 0.364 0.222 1.970 1.979 1.971 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.233 0.232 0.213
14 11.132 0.303 0.262 1.953 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.165 0.364 0.222 1.970 1.979 1.971 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.232 0.232 0.212
16 11.131 0.304 0.261 1.953 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.157 0.313 0.284 1.979 1.970 1.970 1.982 1.968 0.007
0.008 0.008 0.006 0.004 0.223 0.233 0.203
18 11.148 0.347 0.230 1.957 1.981 1.968 1.977 1.969 0.009
0.007 0.010 0.008 0.009 0.204 0.231 0.242
19 11.140 0.314 0.255 1.950 1.974 1.964 1.973 1.958 0.010
0.009 0.011 0.009 0.010 0.236 0.236 0.231
20 11.157 0.302 0.296 1.971 1.977 1.969 1.971 1.977 0.005
0.007 0.009 0.007 0.006 0.210 0.231 0.220
21 11.141 0.314 0.254 1.951 1.974 1.964 1.973 1.959 0.010
0.009 0.011 0.009 0.010 0.236 0.236 0.231
22 11.158 0.302 0.297 1.971 1.977 1.969 1.971 1.977 0.005
0.007 0.009 0.007 0.006 0.210 0.231 0.220
23 11.132 0.321 0.248 1.955 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 11.167 0.330 0.250 1.964 1.974 1.969 1.977 1.952 0.009
0.008 0.010 0.007 0.009 0.234 0.237 0.237
37 11.207 0.398 0.204 1.976 1.980 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.234
38 11.178 0.362 0.221 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.231
39 11.169 0.339 0.233 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
40 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
41 11.170 0.339 0.233 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 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.193 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
44 11.186 0.349 0.232 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.184 0.357 0.227 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.227 0.236
46 11.170 0.337 0.235 1.976 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.232 0.227 0.230
47 11.191 0.378 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
48 11.187 0.350 0.232 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
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 11.172 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.232
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
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 0.230 0.228 0.232
65 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 0.232
67 11.170 0.337 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.228
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 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 11.173 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 0.230
71 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
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.229 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 0.229 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 2.066 0.528 0.033 0.207 0.230 0.210 0.117 0.074 0.113
0.139 0.103 0.074 0.100 0.138
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 362 MB
siesta: ==============================
Begin CG move = 35
==============================
outcoor: Atomic coordinates (fractional):
0.46568518 0.43236548 0.38180172 1 1 O
0.48478263 0.91831289 0.37633715 1 2 O
0.98647047 0.17113129 0.37640058 1 3 O
0.98004296 0.67535091 0.37916777 1 4 O
0.64890283 0.17126868 0.37641586 1 5 O
0.65529386 0.67560593 0.37921112 1 6 O
0.81745196 0.42160833 0.37811769 1 7 O
0.81757255 0.92267090 0.37456215 1 8 O
0.17010162 0.43228420 0.38173843 1 9 O
0.15077842 0.91830605 0.37637315 1 10 O
0.31776616 0.16016829 0.37837151 1 11 O
0.31782487 0.65524755 0.38143129 1 12 O
0.65071247 0.33838677 0.36823572 2 13 Zn
0.65177809 0.83806229 0.36601552 2 14 Zn
0.98423771 0.33830858 0.36819554 2 15 Zn
0.98359058 0.83813608 0.36615603 2 16 Zn
0.31772684 0.31620283 0.36332387 2 17 Zn
0.31774719 0.83533346 0.36811252 2 18 Zn
0.48568835 0.08449283 0.36616067 2 19 Zn
0.50728867 0.59786820 0.36149690 2 20 Zn
0.14983388 0.08432501 0.36612462 2 21 Zn
0.12835528 0.59783094 0.36153417 2 22 Zn
0.81762516 0.08947869 0.36593533 2 23 Zn
0.81759216 0.58836128 0.36790113 2 24 Zn
0.64820672 0.33294924 0.32479984 1 25 O
0.65017100 0.82818686 0.32283694 1 26 O
0.98720186 0.33324840 0.32478519 1 27 O
0.98521541 0.82844974 0.32296312 1 28 O
0.31775265 0.33118525 0.32253849 1 29 O
0.31767622 0.82949266 0.32476791 1 30 O
0.48467862 0.08163287 0.32256946 1 31 O
0.48168754 0.58190979 0.32135988 1 32 O
0.15066092 0.08166422 0.32256449 1 33 O
0.15378311 0.58188495 0.32137592 1 34 O
0.81777956 0.08212259 0.32246170 1 35 O
0.81737041 0.58218538 0.32355996 1 36 O
0.81761703 0.41297749 0.31069314 2 37 Zn
0.81773962 0.91307676 0.30965197 2 38 Zn
0.15019147 0.41270394 0.30880862 2 39 Zn
0.15142093 0.91314329 0.30965925 2 40 Zn
0.48526675 0.41259082 0.30882429 2 41 Zn
0.48396278 0.91312933 0.30965519 2 42 Zn
0.65102320 0.16576263 0.30912562 2 43 Zn
0.65319591 0.66330606 0.30775719 2 44 Zn
0.31767411 0.16213267 0.30856364 2 45 Zn
0.31770034 0.67037896 0.30749896 2 46 Zn
0.98442795 0.16605554 0.30916594 2 47 Zn
0.98213062 0.66343332 0.30812181 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
0.31788491 0.50789457 0.39343293 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 36
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -7.5021 D
Electric field for dipole correction = 0.000000 0.000000 0.002074 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.0964 -117981.1192 -117981.1953 0.0124 -5.0610
Dipole moment in unit cell = 0.0000 0.0000 -3.4898 D
Electric field for dipole correction = 0.000000 0.000000 0.000965 Ry/Bohr/e
siesta: 2 -117983.8697 -117981.0470 -117981.1199 0.1567 -4.8134
Dipole moment in unit cell = 0.0000 0.0000 -7.3875 D
Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e
siesta: 3 -117981.0920 -117981.1192 -117981.1484 0.0103 -5.0726
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: 4 -117981.0908 -117981.1189 -117981.1941 0.0098 -5.0773
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: 5 -117981.0913 -117981.1179 -117981.1944 0.0096 -5.0739
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: 6 -117981.0904 -117981.1110 -117981.1866 0.0068 -5.0739
Dipole moment in unit cell = 0.0000 0.0000 -7.3376 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 7 -117981.0905 -117981.1010 -117981.1771 0.0037 -5.0725
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: 8 -117981.0905 -117981.0991 -117981.1751 0.0030 -5.0730
Dipole moment in unit cell = 0.0000 0.0000 -7.3242 D
Electric field for dipole correction = 0.000000 0.000000 0.002024 Ry/Bohr/e
siesta: 9 -117981.0904 -117981.0951 -117981.1712 0.0024 -5.0740
Dipole moment in unit cell = 0.0000 0.0000 -7.3289 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 10 -117981.0902 -117981.0932 -117981.1694 0.0026 -5.0742
Dipole moment in unit cell = 0.0000 0.0000 -7.3370 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 11 -117981.0901 -117981.0922 -117981.1685 0.0023 -5.0737
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: 12 -117981.0901 -117981.0909 -117981.1670 0.0011 -5.0759
Dipole moment in unit cell = 0.0000 0.0000 -7.3362 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 13 -117981.0901 -117981.0904 -117981.1665 0.0007 -5.0758
Dipole moment in unit cell = 0.0000 0.0000 -7.3414 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: 14 -117981.0900 -117981.0901 -117981.1662 0.0006 -5.0754
Dipole moment in unit cell = 0.0000 0.0000 -7.3402 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: 15 -117981.0901 -117981.0899 -117981.1660 0.0004 -5.0755
Dipole moment in unit cell = 0.0000 0.0000 -7.3416 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: E_KS(eV) = -117981.0898
siesta: Atomic forces (eV/Ang):
1 -0.094146 -0.050025 0.025519
2 -0.025864 -0.144772 -0.041590
3 -0.022307 0.027849 -0.073169
4 0.137944 -0.154673 -0.011126
5 0.034424 0.014522 -0.065656
6 -0.132018 -0.163259 -0.004152
7 0.021618 0.078208 -0.049797
8 0.004730 0.037838 -0.017800
9 0.088196 -0.038244 0.039434
10 0.020461 -0.154723 -0.037932
11 -0.011877 0.282639 -0.019602
12 -0.007678 -0.304936 -0.037044
13 0.121624 -0.013043 0.028063
14 0.000132 0.005098 0.027190
15 -0.079913 -0.000900 0.036378
16 0.004983 -0.012472 0.020472
17 -0.002413 -0.165977 -0.031793
18 0.000699 0.104846 0.024035
19 -0.032035 -0.046565 -0.011075
20 -0.105456 0.060102 -0.069742
21 0.027765 -0.035960 -0.004859
22 0.105599 0.051359 -0.076117
23 0.010342 0.057594 0.014827
24 -0.000865 -0.020804 0.003703
25 0.006260 0.013013 0.007464
26 0.011836 0.008784 -0.032707
27 -0.009645 0.022041 0.020497
28 -0.006977 0.014982 -0.026978
29 -0.009713 -0.074594 0.020730
30 0.000829 -0.055259 -0.008564
31 -0.028850 0.006392 -0.018180
32 0.136979 -0.003960 0.053410
33 0.040468 0.003975 -0.012705
34 -0.121535 -0.003235 0.070817
35 -0.010430 0.023414 -0.057527
36 0.005417 -0.070267 0.028053
37 0.014428 0.020462 -0.012991
38 -0.001127 0.002243 -0.019888
39 0.025031 -0.052637 0.004269
40 0.001952 -0.021068 0.005186
41 -0.016300 -0.031467 0.011574
42 -0.005769 -0.018971 0.012725
43 -0.014338 0.039519 0.012046
44 0.026960 -0.010597 -0.029279
45 0.005283 -0.016933 -0.119394
46 0.000655 0.052350 0.007068
47 0.010153 0.050480 0.033404
48 -0.031490 -0.025488 -0.052767
49 -0.004022 -0.016356 0.663677
50 -0.002628 -0.052503 0.284999
51 0.019823 0.018122 0.131613
52 0.063747 -0.065411 0.355740
53 -0.015536 0.020367 0.132866
54 -0.060296 -0.075073 0.348318
55 -0.020829 0.076403 0.547385
56 -0.016716 -0.021121 0.215637
57 0.015324 0.074764 0.472833
58 0.007064 -0.033690 0.222033
59 -0.001378 0.044393 0.398016
60 0.004306 0.038080 0.129010
61 -0.013979 0.029215 0.112556
62 0.007215 -0.061151 0.012593
63 0.031283 0.038441 0.080828
64 0.029950 -0.005554 -0.021001
65 -0.008658 0.031248 0.085892
66 -0.030785 0.000310 -0.003041
67 -0.003127 -0.091498 -0.116298
68 -0.003241 0.073449 -0.167124
69 -0.071224 -0.066886 -0.089231
70 -0.021104 0.032754 -0.063381
71 0.077923 -0.068810 -0.095670
72 0.027052 0.053885 -0.075165
73 0.001571 -0.000765 -0.048585
74 -0.002700 0.017901 -0.018748
75 -0.000872 -0.001620 -0.037363
76 -0.004148 0.013516 0.010925
77 0.003753 -0.001494 -0.041200
78 0.011777 0.010451 -0.001893
79 0.000730 0.015309 0.020378
80 0.000965 -0.015969 0.020900
81 0.009741 0.013209 -0.003941
82 0.004942 -0.011516 0.015117
83 -0.007803 0.013785 0.001279
84 -0.004395 -0.015894 0.025614
85 -0.002684 0.034060 0.097838
86 -0.004786 0.038713 0.080411
87 -0.002036 0.035208 0.100658
88 -0.004862 0.041241 0.074326
89 0.002614 0.032428 0.105595
90 0.006658 0.037581 0.082749
91 -0.005714 -0.027252 -0.104678
92 -0.002915 -0.009131 -0.109799
93 0.000547 -0.026526 -0.099158
94 0.002118 -0.008833 -0.106921
95 0.004239 -0.031039 -0.113266
96 0.000270 -0.003435 -0.107123
97 0.000267 0.023546 0.154758
98 0.001260 0.020108 0.161045
99 0.000723 0.023067 0.152757
100 0.001626 0.020873 0.159316
101 -0.000429 0.021882 0.152490
102 -0.001266 0.020394 0.160233
103 0.002057 -0.015285 0.014321
104 0.001952 -0.021202 0.015723
105 -0.002416 -0.014329 0.015080
106 -0.001372 -0.019923 0.014148
107 0.000754 -0.013466 0.015958
108 0.000655 -0.019074 0.017519
109 0.001084 -0.169844 -0.167930
110 0.000843 -0.169634 -0.172554
111 -0.001152 -0.168961 -0.168256
112 -0.001021 -0.169048 -0.171873
113 -0.000999 -0.167920 -0.168656
114 -0.000747 -0.170393 -0.171243
115 -0.001473 0.067753 -0.202251
116 -0.001691 0.071524 -0.203436
117 0.000783 0.067336 -0.201041
118 -0.000088 0.069825 -0.204615
119 0.000386 0.065272 -0.204141
120 -0.000091 0.071195 -0.203558
121 -0.000469 0.067580 -0.342277
122 -0.000404 0.066095 -0.338991
123 -0.000001 0.068488 -0.337175
124 0.000238 0.067111 -0.335847
125 0.000329 0.066925 -0.350199
126 0.000391 0.064786 -0.350342
127 -0.000066 -0.029873 -0.205200
128 -0.000018 -0.030574 -0.207427
129 0.000038 -0.030729 -0.210162
130 -0.000048 -0.031045 -0.209586
131 0.000042 -0.028759 -0.196899
132 -0.000001 -0.028962 -0.195815
133 -0.012697 0.058759 -0.161488
----------------------------------------
Tot 0.098175 -0.886316 -1.676981
----------------------------------------
Max 0.663677
Res 0.103661 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.304936 constrained
Stress-tensor-Voigt (kbar): -19.36 -18.99 -9.22 0.01 -0.20 -0.00
(Free)E + p*V (eV/cell) -117928.7058
Target enthalpy (eV/cell) -117981.1659
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.818 -0.021 1.730 1.739 1.735 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
2 6.743 1.848 -0.026 1.663 1.896 1.623 -0.078 -0.137 -0.073
0.006 0.006 0.004 0.006 0.006
3 6.740 1.848 -0.026 1.640 1.897 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.750 1.863 -0.032 1.635 1.867 1.669 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.848 -0.027 1.639 1.897 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.749 1.864 -0.033 1.634 1.866 1.669 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.753 1.847 -0.027 1.628 1.916 1.653 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.736 1.847 -0.025 1.634 1.890 1.647 -0.075 -0.134 -0.075
0.007 0.006 0.004 0.006 0.007
9 6.752 1.819 -0.021 1.730 1.739 1.735 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
10 6.744 1.848 -0.026 1.663 1.896 1.623 -0.078 -0.137 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.748 1.860 -0.031 1.660 1.882 1.629 -0.072 -0.134 -0.077
0.006 0.006 0.005 0.007 0.007
12 6.750 1.814 -0.018 1.731 1.733 1.736 -0.101 -0.082 -0.091
0.008 0.007 0.004 0.004 0.006
25 6.796 1.858 -0.040 1.761 1.740 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 1.755 1.749 -0.101 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.858 -0.041 1.762 1.740 1.749 -0.102 -0.104 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.799 1.859 -0.041 1.752 1.755 1.749 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.825 1.858 -0.045 1.782 1.742 1.768 -0.109 -0.102 -0.105
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 6.801 1.859 -0.041 1.755 1.758 1.745 -0.101 -0.108 -0.098
0.006 0.008 0.005 0.008 0.006
32 6.822 1.859 -0.045 1.774 1.737 1.777 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.007 0.007
33 6.801 1.859 -0.041 1.755 1.758 1.745 -0.101 -0.109 -0.098
0.006 0.008 0.005 0.008 0.006
34 6.823 1.860 -0.045 1.774 1.738 1.776 -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 1.749 1.752 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.790 1.859 -0.040 1.743 1.758 1.740 -0.098 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.751 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 1.772 1.758 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.769 1.751 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 1.758 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 1.769 1.752 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 1.758 1.756 1.761 -0.102 -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 6.814 1.856 -0.041 1.759 1.755 1.762 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.823 1.856 -0.043 1.765 1.759 1.766 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.042 1.761 1.762 1.762 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.768 1.760 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 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -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 1.765 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 0.364 0.222 1.970 1.979 1.971 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.233 0.232 0.213
14 11.131 0.303 0.262 1.953 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.166 0.365 0.222 1.970 1.979 1.971 1.981 1.962 0.008
0.007 0.009 0.006 0.008 0.233 0.232 0.212
16 11.130 0.303 0.261 1.953 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.155 0.310 0.285 1.979 1.970 1.970 1.982 1.967 0.007
0.008 0.008 0.006 0.004 0.223 0.233 0.204
18 11.147 0.344 0.231 1.956 1.981 1.968 1.977 1.969 0.009
0.007 0.010 0.008 0.009 0.205 0.231 0.242
19 11.140 0.314 0.254 1.951 1.974 1.964 1.973 1.959 0.010
0.009 0.011 0.009 0.010 0.236 0.236 0.231
20 11.157 0.302 0.297 1.971 1.977 1.969 1.971 1.977 0.005
0.007 0.009 0.007 0.006 0.211 0.231 0.220
21 11.141 0.314 0.254 1.951 1.974 1.964 1.973 1.959 0.010
0.009 0.011 0.009 0.010 0.236 0.236 0.231
22 11.157 0.302 0.297 1.970 1.977 1.969 1.971 1.977 0.005
0.007 0.009 0.007 0.006 0.211 0.231 0.220
23 11.131 0.319 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 11.165 0.329 0.250 1.963 1.974 1.969 1.977 1.952 0.009
0.008 0.010 0.007 0.009 0.234 0.237 0.237
37 11.206 0.398 0.205 1.976 1.980 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.234
38 11.179 0.363 0.221 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.231
39 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.228 0.232
40 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
41 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
42 11.187 0.368 0.220 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.234 0.225 0.231
43 11.193 0.381 0.212 1.974 1.979 1.973 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
44 11.186 0.350 0.232 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.185 0.358 0.226 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.227 0.236
46 11.170 0.337 0.235 1.976 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.232 0.227 0.229
47 11.191 0.378 0.214 1.974 1.979 1.973 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.229 0.224 0.235
48 11.187 0.350 0.232 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
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 11.172 0.328 0.239 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.232
63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
65 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 0.232
67 11.170 0.338 0.233 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.228 0.228
68 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.230 0.231 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 11.173 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 0.230
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 0.321 0.244 1.975 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 0.229 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 0.229 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 2.063 0.524 0.034 0.208 0.231 0.212 0.115 0.073 0.112
0.139 0.103 0.074 0.101 0.138
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0136
* Maximum dynamic memory allocated = 365 MB
siesta: ==============================
Begin CG move = 36
==============================
outcoor: Atomic coordinates (fractional):
0.46513013 0.43121954 0.38146447 1 1 O
0.48499041 0.91724698 0.37630349 1 2 O
0.98666705 0.17158677 0.37630012 1 3 O
0.98120880 0.67421428 0.37932586 1 4 O
0.64876956 0.17147889 0.37631283 1 5 O
0.65416820 0.67449925 0.37938277 1 6 O
0.81770116 0.42210988 0.37828832 1 7 O
0.81759264 0.92295318 0.37457965 1 8 O
0.17048282 0.43120993 0.38142840 1 9 O
0.15057533 0.91715847 0.37634821 1 10 O
0.31771771 0.16099540 0.37868132 1 11 O
0.31774000 0.65279827 0.38120315 1 12 O
0.65158039 0.33837799 0.36843157 2 13 Zn
0.65207663 0.83775198 0.36607138 2 14 Zn
0.98384318 0.33844039 0.36841489 2 15 Zn
0.98329495 0.83770847 0.36619125 2 16 Zn
0.31767863 0.31474597 0.36315469 2 17 Zn
0.31777653 0.83560189 0.36820792 2 18 Zn
0.48548636 0.08386621 0.36629479 2 19 Zn
0.50608960 0.59811929 0.36145157 2 20 Zn
0.14998357 0.08374016 0.36626223 2 21 Zn
0.12958020 0.59799484 0.36149401 2 22 Zn
0.81773946 0.08977641 0.36600388 2 23 Zn
0.81757780 0.58814274 0.36799127 2 24 Zn
0.64825062 0.33317622 0.32479160 1 25 O
0.65028280 0.82824693 0.32271518 1 26 O
0.98710277 0.33352579 0.32480220 1 27 O
0.98514977 0.82857261 0.32286784 1 28 O
0.31769303 0.33020054 0.32226362 1 29 O
0.31765540 0.82909229 0.32471034 1 30 O
0.48457687 0.08178917 0.32251063 1 31 O
0.48296100 0.58185460 0.32139030 1 32 O
0.15084422 0.08182627 0.32250070 1 33 O
0.15271227 0.58178171 0.32144817 1 34 O
0.81769009 0.08220988 0.32226985 1 35 O
0.81743253 0.58191248 0.32370266 1 36 O
0.81769718 0.41298452 0.31067493 2 37 Zn
0.81774701 0.91320888 0.30959616 2 38 Zn
0.15007799 0.41239579 0.30879099 2 39 Zn
0.15157953 0.91311714 0.30963933 2 40 Zn
0.48541421 0.41239039 0.30881548 2 41 Zn
0.48380168 0.91310561 0.30963656 2 42 Zn
0.65088885 0.16626552 0.30910027 2 43 Zn
0.65387704 0.66337613 0.30764225 2 44 Zn
0.31771247 0.16164894 0.30817411 2 45 Zn
0.31775453 0.67025492 0.30753816 2 46 Zn
0.98454774 0.16667410 0.30920939 2 47 Zn
0.98151267 0.66343027 0.30800537 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
0.31791440 0.50705344 0.39286820 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 -7.6328 D
Electric field for dipole correction = 0.000000 0.000000 0.002110 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1342 -117981.1760 -117981.2521 0.0801 -5.0815
Dipole moment in unit cell = 0.0000 0.0000 -5.5903 D
Electric field for dipole correction = 0.000000 0.000000 0.001545 Ry/Bohr/e
siesta: 2 -117983.6633 -117980.8552 -117980.9308 1.1128 -4.5466
Dipole moment in unit cell = 0.0000 0.0000 -7.4896 D
Electric field for dipole correction = 0.000000 0.000000 0.002070 Ry/Bohr/e
siesta: 3 -117981.1194 -117981.1726 -117981.2434 0.0331 -5.0874
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: 4 -117981.1190 -117981.1719 -117981.2476 0.0325 -5.0870
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: 5 -117981.1154 -117981.1648 -117981.2407 0.0276 -5.0846
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: 6 -117981.1147 -117981.1615 -117981.2373 0.0254 -5.0849
Dipole moment in unit cell = 0.0000 0.0000 -7.2559 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 7 -117981.1140 -117981.1436 -117981.2196 0.0142 -5.0942
Dipole moment in unit cell = 0.0000 0.0000 -7.2733 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117981.1139 -117981.1433 -117981.2214 0.0142 -5.0921
Dipole moment in unit cell = 0.0000 0.0000 -7.2857 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 9 -117981.1150 -117981.1306 -117981.2082 0.0127 -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: 10 -117981.1153 -117981.1211 -117981.1974 0.0060 -5.0694
Dipole moment in unit cell = 0.0000 0.0000 -7.3823 D
Electric field for dipole correction = 0.000000 0.000000 0.002040 Ry/Bohr/e
siesta: 11 -117981.1149 -117981.1167 -117981.1911 0.0069 -5.0695
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: 12 -117981.1147 -117981.1146 -117981.1896 0.0040 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.4046 D
Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e
siesta: 13 -117981.1133 -117981.1110 -117981.1858 0.0044 -5.0776
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: 14 -117981.1133 -117981.1101 -117981.1854 0.0046 -5.0776
Dipole moment in unit cell = 0.0000 0.0000 -7.3969 D
Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e
siesta: 15 -117981.1129 -117981.1099 -117981.1852 0.0030 -5.0809
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: 16 -117981.1127 -117981.1102 -117981.1858 0.0025 -5.0817
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: 17 -117981.1126 -117981.1102 -117981.1860 0.0010 -5.0824
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: 18 -117981.1126 -117981.1104 -117981.1863 0.0007 -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: 19 -117981.1125 -117981.1107 -117981.1864 0.0006 -5.0826
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: 20 -117981.1125 -117981.1106 -117981.1865 0.0005 -5.0826
Dipole moment in unit cell = 0.0000 0.0000 -7.3913 D
Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e
siesta: 21 -117981.1125 -117981.1104 -117981.1864 0.0005 -5.0822
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: 22 -117981.1126 -117981.1105 -117981.1864 0.0005 -5.0821
Dipole moment in unit cell = 0.0000 0.0000 -7.3895 D
Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e
siesta: 23 -117981.1126 -117981.1112 -117981.1870 0.0004 -5.0819
Dipole moment in unit cell = 0.0000 0.0000 -7.3902 D
Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1113
siesta: Atomic forces (eV/Ang):
1 0.047476 -0.060011 -0.006345
2 -0.032592 -0.048117 -0.011817
3 -0.011184 -0.087547 -0.054546
4 0.055505 -0.074448 -0.023665
5 0.024403 -0.066747 -0.046605
6 -0.064579 -0.084042 -0.020510
7 -0.001118 -0.002032 -0.027412
8 0.009751 -0.006316 -0.023966
9 -0.019524 -0.047578 0.011682
10 0.021507 -0.042984 -0.014503
11 -0.005019 -0.051412 -0.012367
12 0.004772 0.277278 -0.131562
13 -0.038785 0.048249 0.004577
14 0.023110 -0.086541 -0.004542
15 0.039267 0.048990 0.007420
16 -0.020112 -0.070258 0.009557
17 0.002041 -0.146566 -0.162606
18 -0.007510 0.010309 -0.047945
19 -0.070793 -0.065646 -0.011440
20 0.090041 0.011213 -0.083078
21 0.061585 -0.072800 -0.007890
22 -0.098445 0.018057 -0.087289
23 -0.004007 0.030976 -0.069708
24 0.000624 0.147502 -0.005465
25 0.042148 0.009725 0.044310
26 0.008352 -0.004059 0.020294
27 -0.030462 0.021749 0.055774
28 -0.008190 -0.014755 0.011840
29 0.002590 -0.000764 0.076325
30 0.004462 -0.009198 0.037669
31 -0.029790 -0.018668 0.025124
32 -0.006811 0.014891 -0.062520
33 0.031078 -0.019533 0.034650
34 0.009360 0.011273 -0.073616
35 0.002510 0.047068 0.020492
36 -0.000613 -0.033947 -0.003522
37 -0.004670 0.012315 -0.013107
38 -0.000780 0.002598 0.008153
39 0.051091 0.014526 0.032772
40 -0.027565 0.001648 0.027795
41 -0.056825 0.008935 0.038393
42 0.025878 0.001905 0.035160
43 -0.004348 0.052849 0.039476
44 0.003235 -0.032519 0.038375
45 0.002433 0.018546 -0.070048
46 -0.005060 -0.040131 0.006553
47 -0.009624 0.070747 0.026177
48 -0.006673 -0.024748 -0.014242
49 -0.003527 -0.007715 0.656603
50 -0.002361 -0.059360 0.248228
51 0.017439 0.020395 0.114012
52 0.068792 -0.063791 0.340074
53 -0.014174 0.021227 0.115967
54 -0.065399 -0.071938 0.332751
55 -0.029127 0.082647 0.526650
56 -0.007930 -0.022560 0.176836
57 0.022579 0.081899 0.464930
58 -0.000470 -0.034971 0.188202
59 -0.000243 0.040609 0.282231
60 0.003802 0.032489 0.143495
61 -0.010735 0.029980 0.123372
62 0.006124 -0.068010 -0.001548
63 0.049797 0.029802 0.071748
64 0.023487 -0.010592 -0.018384
65 -0.030330 0.024244 0.079448
66 -0.022936 -0.004535 -0.001326
67 -0.002376 -0.073982 -0.114824
68 -0.003392 0.071015 -0.165232
69 -0.069786 -0.071344 -0.090106
70 -0.022270 0.042507 -0.063683
71 0.075884 -0.069520 -0.096171
72 0.028316 0.062340 -0.074939
73 0.001148 -0.001037 -0.050627
74 -0.002583 0.018676 -0.016462
75 -0.002839 -0.000704 -0.035266
76 -0.003100 0.014215 0.011107
77 0.006149 -0.000829 -0.039802
78 0.010599 0.011178 -0.001201
79 0.000713 0.012864 0.022647
80 0.000987 -0.015782 0.020080
81 0.009590 0.014318 -0.005784
82 0.005327 -0.012766 0.015672
83 -0.007583 0.014346 0.000144
84 -0.004821 -0.016896 0.025937
85 -0.003710 0.034401 0.099032
86 -0.004465 0.038991 0.078725
87 -0.002238 0.034876 0.097166
88 -0.004746 0.041702 0.074581
89 0.003836 0.032664 0.105988
90 0.006219 0.037864 0.081319
91 -0.006962 -0.027374 -0.104612
92 -0.002615 -0.009593 -0.109847
93 0.000741 -0.027639 -0.099369
94 0.002060 -0.008039 -0.106552
95 0.005289 -0.030919 -0.113123
96 0.000028 -0.004133 -0.107226
97 0.000288 0.023621 0.155274
98 0.001255 0.019999 0.161167
99 0.000939 0.023017 0.152741
100 0.001567 0.020849 0.159599
101 -0.000703 0.021821 0.152544
102 -0.001187 0.020358 0.160491
103 0.002006 -0.015173 0.014334
104 0.001938 -0.021351 0.015784
105 -0.002621 -0.014409 0.015431
106 -0.001387 -0.019839 0.014394
107 0.000964 -0.013505 0.016287
108 0.000639 -0.019013 0.017719
109 0.001251 -0.169866 -0.168191
110 0.000824 -0.169599 -0.172697
111 -0.001340 -0.168982 -0.168470
112 -0.000999 -0.169029 -0.172040
113 -0.000973 -0.167932 -0.168646
114 -0.000747 -0.170477 -0.171516
115 -0.001570 0.067704 -0.202221
116 -0.001751 0.071611 -0.203554
117 0.000894 0.067299 -0.201054
118 -0.000018 0.069903 -0.204721
119 0.000374 0.065318 -0.204409
120 -0.000103 0.071203 -0.203600
121 -0.000514 0.067604 -0.342223
122 -0.000395 0.066100 -0.338925
123 -0.000002 0.068524 -0.337169
124 0.000237 0.067102 -0.335806
125 0.000361 0.066965 -0.350157
126 0.000392 0.064787 -0.350293
127 -0.000071 -0.029873 -0.205277
128 -0.000018 -0.030585 -0.207507
129 0.000038 -0.030733 -0.210237
130 -0.000048 -0.031063 -0.209672
131 0.000047 -0.028758 -0.196975
132 -0.000003 -0.028974 -0.195897
133 -0.025248 -0.347360 0.143098
----------------------------------------
Tot -0.009357 -0.901535 -1.739284
----------------------------------------
Max 0.656603
Res 0.100207 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.347360 constrained
Stress-tensor-Voigt (kbar): -19.47 -19.29 -9.34 0.02 -0.17 -0.00
(Free)E + p*V (eV/cell) -117928.1313
Target enthalpy (eV/cell) -117981.1872
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 1.818 -0.021 1.731 1.742 1.738 -0.095 -0.084 -0.102
0.007 0.005 0.004 0.006 0.008
2 6.747 1.847 -0.027 1.663 1.899 1.624 -0.079 -0.137 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.848 -0.026 1.640 1.898 1.643 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.748 1.863 -0.032 1.634 1.866 1.668 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.848 -0.026 1.640 1.898 1.643 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.747 1.864 -0.033 1.634 1.864 1.668 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.756 1.847 -0.028 1.629 1.917 1.655 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.737 1.847 -0.025 1.633 1.889 1.649 -0.075 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.756 1.818 -0.021 1.731 1.742 1.737 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
10 6.747 1.847 -0.026 1.664 1.899 1.624 -0.079 -0.137 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.862 -0.032 1.661 1.878 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.765 1.818 -0.022 1.750 1.737 1.736 -0.108 -0.083 -0.092
0.008 0.008 0.004 0.004 0.006
25 6.795 1.859 -0.040 1.760 1.741 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.798 1.859 -0.041 1.752 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.796 1.859 -0.041 1.760 1.742 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 1.752 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.824 1.858 -0.045 1.780 1.744 1.767 -0.109 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.739 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.799 1.859 -0.041 1.753 1.757 1.744 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.822 1.859 -0.045 1.774 1.737 1.776 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.799 1.859 -0.041 1.754 1.757 1.744 -0.101 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.822 1.859 -0.045 1.775 1.738 1.776 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.796 1.860 -0.041 1.749 1.749 1.751 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.790 1.859 -0.040 1.742 1.755 1.743 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 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 -0.043 1.771 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.769 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 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.769 1.752 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 1.758 1.757 1.761 -0.102 -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 1.856 -0.041 1.759 1.756 1.762 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.766 1.759 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.822 1.856 -0.042 1.763 1.762 1.764 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.768 1.760 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 1.767 -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 1.749 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 1.766 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 1.765 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 11.162 0.363 0.222 1.970 1.979 1.971 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.232 0.231 0.212
14 11.134 0.307 0.260 1.954 1.972 1.963 1.972 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.162 0.363 0.223 1.970 1.979 1.971 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.232 0.231 0.212
16 11.133 0.307 0.259 1.954 1.973 1.963 1.973 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.236 0.234
17 11.151 0.304 0.289 1.978 1.969 1.970 1.982 1.967 0.007
0.008 0.008 0.006 0.004 0.223 0.233 0.204
18 11.147 0.345 0.232 1.956 1.982 1.968 1.977 1.968 0.009
0.006 0.010 0.008 0.009 0.203 0.231 0.242
19 11.143 0.319 0.251 1.951 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.231
20 11.153 0.298 0.299 1.971 1.977 1.968 1.971 1.976 0.005
0.007 0.009 0.007 0.006 0.210 0.231 0.219
21 11.144 0.320 0.251 1.951 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.231
22 11.152 0.296 0.299 1.971 1.977 1.968 1.971 1.976 0.005
0.007 0.009 0.007 0.006 0.211 0.231 0.220
23 11.132 0.321 0.248 1.954 1.974 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
24 11.164 0.329 0.250 1.964 1.974 1.969 1.977 1.951 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.205 0.396 0.206 1.976 1.979 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.234
38 11.177 0.361 0.222 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.230
39 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
40 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
42 11.188 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.193 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.235
44 11.185 0.348 0.233 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.182 0.352 0.229 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.227 0.236
46 11.173 0.342 0.233 1.976 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.232 0.227 0.229
47 11.191 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.229 0.224 0.235
48 11.186 0.349 0.232 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.328 0.238 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 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 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 0.232
67 11.169 0.337 0.233 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 0.006 0.005 0.006 0.230 0.231 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 0.342 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 11.177 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
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 0.321 0.244 1.975 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 0.229 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 0.229 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 2.048 0.506 0.035 0.204 0.231 0.210 0.114 0.075 0.114
0.140 0.104 0.074 0.102 0.139
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 368 MB
siesta: ==============================
Begin CG move = 37
==============================
outcoor: Atomic coordinates (fractional):
0.46513577 0.43123118 0.38146789 1 1 O
0.48498830 0.91725780 0.37630383 1 2 O
0.98666505 0.17158215 0.37630114 1 3 O
0.98119695 0.67422583 0.37932425 1 4 O
0.64877092 0.17147675 0.37631387 1 5 O
0.65417963 0.67451049 0.37938102 1 6 O
0.81769863 0.42210478 0.37828659 1 7 O
0.81759244 0.92295031 0.37457948 1 8 O
0.17047895 0.43122084 0.38143155 1 9 O
0.15057739 0.91717013 0.37634846 1 10 O
0.31771820 0.16098700 0.37867817 1 11 O
0.31774086 0.65282315 0.38120546 1 12 O
0.65157158 0.33837808 0.36842958 2 13 Zn
0.65207360 0.83775514 0.36607081 2 14 Zn
0.98384719 0.33843905 0.36841267 2 15 Zn
0.98329795 0.83771281 0.36619089 2 16 Zn
0.31767912 0.31476076 0.36315641 2 17 Zn
0.31777624 0.83559916 0.36820695 2 18 Zn
0.48548841 0.08387258 0.36629343 2 19 Zn
0.50610178 0.59811674 0.36145203 2 20 Zn
0.14998205 0.08374610 0.36626083 2 21 Zn
0.12956776 0.59799317 0.36149442 2 22 Zn
0.81773830 0.08977339 0.36600318 2 23 Zn
0.81757795 0.58814496 0.36799035 2 24 Zn
0.64825018 0.33317391 0.32479168 1 25 O
0.65028166 0.82824632 0.32271642 1 26 O
0.98710377 0.33352297 0.32480202 1 27 O
0.98515044 0.82857136 0.32286881 1 28 O
0.31769363 0.33021054 0.32226642 1 29 O
0.31765561 0.82909636 0.32471092 1 30 O
0.48457790 0.08178758 0.32251122 1 31 O
0.48294806 0.58185516 0.32138999 1 32 O
0.15084236 0.08182462 0.32250135 1 33 O
0.15272314 0.58178276 0.32144744 1 34 O
0.81769100 0.08220899 0.32227180 1 35 O
0.81743190 0.58191525 0.32370122 1 36 O
0.81769637 0.41298444 0.31067511 2 37 Zn
0.81774694 0.91320753 0.30959673 2 38 Zn
0.15007914 0.41239892 0.30879117 2 39 Zn
0.15157792 0.91311741 0.30963953 2 40 Zn
0.48541271 0.41239243 0.30881556 2 41 Zn
0.48380332 0.91310585 0.30963675 2 42 Zn
0.65089021 0.16626041 0.30910053 2 43 Zn
0.65387012 0.66337542 0.30764342 2 44 Zn
0.31771208 0.16165385 0.30817807 2 45 Zn
0.31775398 0.67025618 0.30753776 2 46 Zn
0.98454653 0.16666781 0.30920895 2 47 Zn
0.98151894 0.66343030 0.30800655 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
0.31791410 0.50706199 0.39287394 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)
Dipole moment in unit cell = 0.0000 0.0000 -7.3870 D
Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1126 -117981.1106 -117981.1865 0.0008 -5.0817
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: 2 -117981.1133 -117981.1122 -117981.1881 0.0099 -5.0812
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: 3 -117981.1127 -117981.1107 -117981.1860 0.0005 -5.0817
Dipole moment in unit cell = 0.0000 0.0000 -7.3895 D
Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e
siesta: 4 -117981.1127 -117981.1109 -117981.1868 0.0004 -5.0817
Dipole moment in unit cell = 0.0000 0.0000 -7.3899 D
Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1111
siesta: Atomic forces (eV/Ang):
1 0.045751 -0.060883 -0.005494
2 -0.032399 -0.049513 -0.012529
3 -0.011260 -0.086728 -0.055224
4 0.057303 -0.075989 -0.023241
5 0.024228 -0.066225 -0.047550
6 -0.066191 -0.085583 -0.019906
7 -0.000956 -0.001446 -0.027124
8 0.009694 -0.005412 -0.024142
9 -0.018144 -0.048237 0.012703
10 0.021372 -0.044819 -0.015038
11 -0.004944 -0.047570 -0.011817
12 0.005001 0.270842 -0.129911
13 -0.036547 0.047720 0.005043
14 0.023081 -0.085730 -0.004320
15 0.037731 0.048647 0.007760
16 -0.020111 -0.069725 0.009586
17 0.002049 -0.146228 -0.161399
18 -0.007443 0.012386 -0.047201
19 -0.070919 -0.065507 -0.011864
20 0.087256 0.012757 -0.083261
21 0.061395 -0.072122 -0.006494
22 -0.093113 0.018974 -0.086592
23 -0.004010 0.031074 -0.068779
24 0.000529 0.146328 -0.005749
25 0.041645 0.009678 0.043858
26 0.008231 -0.003738 0.019706
27 -0.030260 0.021737 0.055138
28 -0.008056 -0.014146 0.011615
29 0.002566 -0.001968 0.075515
30 0.004390 -0.009815 0.037143
31 -0.029661 -0.018363 0.025121
32 -0.004623 0.014867 -0.061463
33 0.031074 -0.019388 0.034434
34 0.007351 0.011242 -0.072165
35 0.002260 0.046396 0.019462
36 -0.000613 -0.034266 -0.003026
37 -0.004489 0.012355 -0.013151
38 -0.000795 0.002592 0.008158
39 0.050836 0.013886 0.032737
40 -0.027352 0.001547 0.027726
41 -0.056633 0.008705 0.038447
42 0.025641 0.001841 0.035073
43 -0.004475 0.052867 0.039595
44 0.003061 -0.032483 0.037647
45 0.002425 0.018040 -0.069482
46 -0.005026 -0.039482 0.006506
47 -0.009398 0.070320 0.026509
48 -0.007049 -0.024584 -0.016777
49 -0.003564 -0.007752 0.656596
50 -0.002364 -0.059282 0.248761
51 0.017446 0.020387 0.114010
52 0.068662 -0.063790 0.340359
53 -0.014165 0.021190 0.115989
54 -0.065266 -0.071953 0.333047
55 -0.029072 0.082375 0.526903
56 -0.008133 -0.022454 0.177231
57 0.022509 0.081580 0.465004
58 -0.000288 -0.034843 0.188569
59 -0.000251 0.040670 0.283601
60 0.003819 0.032715 0.143236
61 -0.010752 0.030025 0.123146
62 0.006131 -0.068015 -0.001508
63 0.049718 0.029854 0.071623
64 0.023506 -0.010581 -0.018408
65 -0.030236 0.024287 0.079322
66 -0.022965 -0.004535 -0.001330
67 -0.002381 -0.074027 -0.114874
68 -0.003393 0.071000 -0.165354
69 -0.069806 -0.071285 -0.090120
70 -0.022256 0.042404 -0.063838
71 0.075904 -0.069471 -0.096211
72 0.028303 0.062254 -0.075099
73 0.001159 -0.001027 -0.050544
74 -0.002591 0.018669 -0.016411
75 -0.002820 -0.000703 -0.035228
76 -0.003094 0.014225 0.011170
77 0.006124 -0.000830 -0.039741
78 0.010599 0.011186 -0.001134
79 0.000718 0.012891 0.022695
80 0.000980 -0.015827 0.020169
81 0.009586 0.014329 -0.005731
82 0.005328 -0.012785 0.015757
83 -0.007572 0.014367 0.000191
84 -0.004820 -0.016916 0.026018
85 -0.003700 0.034412 0.098987
86 -0.004473 0.038982 0.078676
87 -0.002236 0.034886 0.097146
88 -0.004745 0.041691 0.074515
89 0.003824 0.032673 0.105953
90 0.006226 0.037850 0.081270
91 -0.006963 -0.027390 -0.104655
92 -0.002609 -0.009570 -0.109900
93 0.000746 -0.027652 -0.099406
94 0.002059 -0.008023 -0.106611
95 0.005289 -0.030939 -0.113163
96 0.000026 -0.004110 -0.107279
97 0.000283 0.023634 0.155317
98 0.001247 0.019983 0.161204
99 0.000932 0.023018 0.152771
100 0.001580 0.020825 0.159640
101 -0.000702 0.021849 0.152582
102 -0.001187 0.020341 0.160539
103 0.002006 -0.015165 0.014382
104 0.001947 -0.021350 0.015818
105 -0.002613 -0.014399 0.015462
106 -0.001385 -0.019855 0.014429
107 0.000975 -0.013486 0.016339
108 0.000640 -0.019007 0.017749
109 0.001254 -0.169848 -0.168183
110 0.000824 -0.169575 -0.172697
111 -0.001339 -0.168964 -0.168469
112 -0.000998 -0.169006 -0.172045
113 -0.000975 -0.167918 -0.168644
114 -0.000748 -0.170455 -0.171520
115 -0.001572 0.067689 -0.202230
116 -0.001752 0.071593 -0.203557
117 0.000892 0.067286 -0.201063
118 -0.000019 0.069883 -0.204723
119 0.000373 0.065304 -0.204413
120 -0.000101 0.071183 -0.203600
121 -0.000507 0.067604 -0.342186
122 -0.000394 0.066106 -0.338891
123 -0.000003 0.068524 -0.337129
124 0.000240 0.067101 -0.335765
125 0.000363 0.066964 -0.350116
126 0.000385 0.064802 -0.350246
127 -0.000071 -0.029877 -0.205304
128 -0.000018 -0.030588 -0.207534
129 0.000038 -0.030738 -0.210264
130 -0.000048 -0.031066 -0.209698
131 0.000047 -0.028763 -0.197002
132 -0.000003 -0.028977 -0.195924
133 -0.024763 -0.342985 0.137787
----------------------------------------
Tot -0.006624 -0.902343 -1.738006
----------------------------------------
Max 0.656596
Res 0.100076 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.342985 constrained
Stress-tensor-Voigt (kbar): -19.47 -19.29 -9.33 0.02 -0.17 -0.00
(Free)E + p*V (eV/cell) -117928.1378
Target enthalpy (eV/cell) -117981.1870
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 1.818 -0.021 1.731 1.742 1.738 -0.095 -0.084 -0.102
0.007 0.005 0.004 0.006 0.008
2 6.747 1.847 -0.027 1.663 1.900 1.624 -0.079 -0.137 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.848 -0.026 1.640 1.898 1.643 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.748 1.863 -0.032 1.634 1.866 1.668 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.848 -0.026 1.640 1.898 1.643 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.747 1.864 -0.033 1.634 1.864 1.668 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.756 1.847 -0.028 1.629 1.918 1.655 -0.075 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.737 1.847 -0.025 1.633 1.889 1.649 -0.075 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.756 1.818 -0.021 1.731 1.742 1.737 -0.095 -0.084 -0.101
0.007 0.005 0.004 0.006 0.008
10 6.747 1.847 -0.026 1.664 1.899 1.624 -0.079 -0.137 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.748 1.862 -0.032 1.661 1.878 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.765 1.818 -0.022 1.750 1.737 1.736 -0.108 -0.083 -0.092
0.008 0.008 0.004 0.004 0.006
25 6.795 1.859 -0.040 1.760 1.741 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.798 1.859 -0.041 1.752 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.796 1.859 -0.041 1.760 1.742 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 1.752 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.824 1.858 -0.045 1.780 1.744 1.767 -0.109 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.739 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.799 1.859 -0.041 1.753 1.757 1.744 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.822 1.859 -0.045 1.774 1.737 1.776 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.799 1.859 -0.041 1.754 1.757 1.744 -0.101 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.822 1.859 -0.045 1.775 1.738 1.776 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.796 1.860 -0.041 1.749 1.749 1.751 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.790 1.859 -0.040 1.742 1.755 1.743 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 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 -0.043 1.771 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.769 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 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.769 1.752 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 1.758 1.757 1.761 -0.102 -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 1.856 -0.041 1.759 1.756 1.762 -0.102 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.766 1.759 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.822 1.856 -0.042 1.763 1.762 1.764 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.768 1.760 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 1.767 -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 1.749 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 1.766 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 1.765 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 11.162 0.363 0.222 1.970 1.979 1.971 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.232 0.231 0.212
14 11.134 0.307 0.260 1.954 1.972 1.963 1.972 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.162 0.363 0.223 1.970 1.979 1.971 1.981 1.961 0.008
0.007 0.009 0.006 0.008 0.232 0.231 0.212
16 11.133 0.307 0.259 1.954 1.973 1.963 1.973 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.236 0.234
17 11.151 0.304 0.289 1.978 1.969 1.970 1.982 1.967 0.007
0.008 0.008 0.006 0.004 0.223 0.233 0.204
18 11.147 0.345 0.232 1.956 1.982 1.968 1.977 1.968 0.009
0.006 0.010 0.008 0.009 0.203 0.231 0.242
19 11.143 0.319 0.251 1.951 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.231
20 11.153 0.298 0.299 1.971 1.977 1.968 1.971 1.976 0.005
0.007 0.009 0.007 0.006 0.210 0.231 0.219
21 11.144 0.320 0.251 1.951 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.231
22 11.152 0.296 0.299 1.971 1.977 1.968 1.971 1.976 0.005
0.007 0.009 0.007 0.006 0.211 0.231 0.220
23 11.132 0.321 0.248 1.954 1.974 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
24 11.164 0.329 0.250 1.964 1.974 1.969 1.977 1.951 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.205 0.396 0.206 1.976 1.979 1.975 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.234
38 11.177 0.361 0.222 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.230
39 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
40 11.187 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
42 11.188 0.369 0.219 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.193 0.381 0.213 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.235
44 11.185 0.348 0.233 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.182 0.352 0.229 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.227 0.236
46 11.173 0.342 0.233 1.976 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.232 0.227 0.229
47 11.191 0.379 0.214 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.229 0.224 0.235
48 11.186 0.349 0.232 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.328 0.238 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 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 11.163 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 0.232
67 11.169 0.337 0.233 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 0.006 0.005 0.006 0.230 0.231 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 0.342 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 11.177 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
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 0.321 0.244 1.975 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 0.229 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 0.229 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 2.048 0.506 0.035 0.204 0.231 0.210 0.114 0.075 0.114
0.140 0.104 0.074 0.102 0.139
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 13. Mean atomic displacement = 0.0134
* Maximum dynamic memory allocated = 368 MB
siesta: ==============================
Begin CG move = 38
==============================
outcoor: Atomic coordinates (fractional):
0.46503771 0.42995351 0.38119713 1 1 O
0.48491343 0.91611440 0.37625914 1 2 O
0.98673590 0.17138818 0.37614145 1 3 O
0.98252355 0.67285984 0.37941310 1 4 O
0.64884412 0.17122148 0.37616349 1 5 O
0.65281940 0.67310712 0.37948535 1 6 O
0.81788573 0.42248625 0.37837947 1 7 O
0.81767890 0.92313591 0.37455750 1 8 O
0.17064328 0.43007900 0.38120883 1 9 O
0.15057536 0.91599282 0.37630686 1 10 O
0.31764434 0.16133020 0.37890203 1 11 O
0.31771130 0.65262915 0.38083616 1 12 O
0.65198054 0.33867316 0.36858956 2 13 Zn
0.65247473 0.83697108 0.36610794 2 14 Zn
0.98381556 0.33884948 0.36859495 2 15 Zn
0.98292078 0.83693866 0.36623246 2 16 Zn
0.31765654 0.31270099 0.36278659 2 17 Zn
0.31774472 0.83588658 0.36821163 2 18 Zn
0.48481300 0.08297012 0.36638038 2 19 Zn
0.50580536 0.59839300 0.36129392 2 20 Zn
0.15054714 0.08283431 0.36635842 2 21 Zn
0.12984152 0.59824086 0.36133541 2 22 Zn
0.81779802 0.09020185 0.36595512 2 23 Zn
0.81757063 0.58890052 0.36805208 2 24 Zn
0.64858860 0.33341191 0.32484996 1 25 O
0.65042886 0.82826945 0.32265066 1 26 O
0.98680554 0.33387653 0.32489660 1 27 O
0.98504047 0.82857756 0.32281174 1 28 O
0.31766595 0.32943118 0.32216373 1 29 O
0.31767146 0.82872245 0.32472087 1 30 O
0.48428197 0.08179313 0.32250246 1 31 O
0.48390608 0.58190624 0.32132303 1 32 O
0.15121212 0.08182817 0.32250246 1 33 O
0.15194285 0.58177348 0.32139727 1 34 O
0.81763782 0.08257050 0.32215108 1 35 O
0.81747580 0.58148592 0.32380789 1 36 O
0.81772600 0.41306808 0.31064153 2 37 Zn
0.81774689 0.91332683 0.30956530 2 38 Zn
0.15036213 0.41224677 0.30882573 2 39 Zn
0.15150162 0.91310682 0.30966491 2 40 Zn
0.48511383 0.41229140 0.30886541 2 41 Zn
0.48386517 0.91309902 0.30967397 2 42 Zn
0.65075288 0.16698655 0.30913918 2 43 Zn
0.65442296 0.66322448 0.30760943 2 44 Zn
0.31775967 0.16139125 0.30777221 2 45 Zn
0.31775948 0.66990979 0.30757789 2 46 Zn
0.98457117 0.16759445 0.30928189 2 47 Zn
0.98098618 0.66327238 0.30789112 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
0.31775617 0.50423694 0.39263735 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 -7.3409 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1372 -117981.1460 -117981.2219 0.0335 -5.0843
Dipole moment in unit cell = 0.0000 0.0000 -9.4701 D
Electric field for dipole correction = 0.000000 0.000000 0.002618 Ry/Bohr/e
siesta: 2 -117982.8528 -117980.9773 -117981.0569 1.6475 -4.3716
Dipole moment in unit cell = 0.0000 0.0000 -7.4263 D
Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e
siesta: 3 -117981.1334 -117981.1442 -117981.1739 0.0320 -5.0767
Dipole moment in unit cell = 0.0000 0.0000 -7.4592 D
Electric field for dipole correction = 0.000000 0.000000 0.002062 Ry/Bohr/e
siesta: 4 -117981.1336 -117981.1430 -117981.2188 0.0308 -5.0727
Dipole moment in unit cell = 0.0000 0.0000 -7.4073 D
Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e
siesta: 5 -117981.1319 -117981.1431 -117981.2177 0.0290 -5.0788
Dipole moment in unit cell = 0.0000 0.0000 -7.2999 D
Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e
siesta: 6 -117981.1296 -117981.1407 -117981.2163 0.0212 -5.0904
Dipole moment in unit cell = 0.0000 0.0000 -7.3844 D
Electric field for dipole correction = 0.000000 0.000000 0.002041 Ry/Bohr/e
siesta: 7 -117981.1297 -117981.1367 -117981.2143 0.0159 -5.0831
Dipole moment in unit cell = 0.0000 0.0000 -7.3701 D
Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e
siesta: 8 -117981.1298 -117981.1325 -117981.2081 0.0119 -5.0863
Dipole moment in unit cell = 0.0000 0.0000 -7.3611 D
Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e
siesta: 9 -117981.1295 -117981.1298 -117981.2061 0.0067 -5.0877
Dipole moment in unit cell = 0.0000 0.0000 -7.3616 D
Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e
siesta: 10 -117981.1294 -117981.1273 -117981.2038 0.0068 -5.0876
Dipole moment in unit cell = 0.0000 0.0000 -7.4270 D
Electric field for dipole correction = 0.000000 0.000000 0.002053 Ry/Bohr/e
siesta: 11 -117981.1286 -117981.1249 -117981.2015 0.0049 -5.0786
Dipole moment in unit cell = 0.0000 0.0000 -7.4368 D
Electric field for dipole correction = 0.000000 0.000000 0.002056 Ry/Bohr/e
siesta: 12 -117981.1283 -117981.1246 -117981.2004 0.0034 -5.0777
Dipole moment in unit cell = 0.0000 0.0000 -7.4314 D
Electric field for dipole correction = 0.000000 0.000000 0.002054 Ry/Bohr/e
siesta: 13 -117981.1283 -117981.1245 -117981.2004 0.0027 -5.0807
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: 14 -117981.1281 -117981.1247 -117981.2002 0.0027 -5.0841
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: 15 -117981.1279 -117981.1252 -117981.2009 0.0018 -5.0863
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: 16 -117981.1279 -117981.1252 -117981.2012 0.0019 -5.0849
Dipole moment in unit cell = 0.0000 0.0000 -7.3940 D
Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e
siesta: 17 -117981.1276 -117981.1257 -117981.2016 0.0019 -5.0852
Dipole moment in unit cell = 0.0000 0.0000 -7.3979 D
Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e
siesta: 18 -117981.1276 -117981.1259 -117981.2020 0.0011 -5.0843
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: 19 -117981.1277 -117981.1262 -117981.2023 0.0007 -5.0837
Dipole moment in unit cell = 0.0000 0.0000 -7.4000 D
Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e
siesta: 20 -117981.1277 -117981.1262 -117981.2023 0.0005 -5.0836
Dipole moment in unit cell = 0.0000 0.0000 -7.4011 D
Electric field for dipole correction = 0.000000 0.000000 0.002046 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1262
siesta: Atomic forces (eV/Ang):
1 0.125647 -0.070805 -0.048281
2 0.065622 0.027632 0.012114
3 0.055620 -0.060840 -0.042098
4 -0.136492 0.104896 0.030984
5 -0.061702 -0.047563 -0.038124
6 0.133936 0.095741 0.025976
7 -0.013602 0.018152 -0.019228
8 -0.005260 -0.040372 -0.037438
9 -0.164345 -0.102987 -0.047378
10 -0.063424 0.039734 0.013479
11 0.001245 -0.285892 0.060681
12 0.007397 -0.252281 0.019201
13 -0.107397 -0.034089 0.026946
14 -0.000151 -0.015633 0.002644
15 0.080333 -0.056227 0.040670
16 -0.001146 -0.012860 0.012781
17 0.010370 -0.163832 -0.163803
18 -0.000853 -0.134331 -0.081332
19 0.045905 -0.130966 0.000305
20 -0.052815 -0.089806 -0.010126
21 -0.024350 -0.148509 -0.000695
22 0.031528 -0.068165 -0.014997
23 -0.012354 -0.055996 -0.099677
24 0.007607 -0.025143 0.002113
25 -0.003037 0.037527 0.049066
26 0.013762 -0.030112 0.052892
27 0.017484 0.050713 0.059073
28 -0.016451 -0.049027 0.035923
29 0.006052 0.053745 -0.003801
30 0.002264 0.026202 0.009068
31 -0.012381 0.002677 0.033367
32 -0.113814 -0.009854 -0.133273
33 -0.001324 0.008125 0.034932
34 0.089784 -0.009061 -0.156481
35 0.010721 0.034294 0.044034
36 0.002481 0.030092 -0.021666
37 -0.017838 -0.016320 -0.005508
38 0.003895 0.024499 0.026062
39 -0.024517 0.044862 0.035919
40 -0.009640 -0.002596 0.023894
41 0.021761 0.025672 0.038047
42 0.007785 -0.007608 0.025352
43 -0.006503 0.086271 0.046116
44 0.033590 0.000787 0.044369
45 -0.007476 -0.008766 -0.027948
46 -0.006541 -0.011862 -0.007091
47 0.029447 0.101663 0.013645
48 -0.027766 0.009102 0.004886
49 -0.001636 -0.002832 0.650613
50 -0.001329 -0.062634 0.229144
51 0.021307 0.013053 0.127853
52 0.071715 -0.060183 0.340527
53 -0.019852 0.012413 0.133489
54 -0.069197 -0.066597 0.336183
55 -0.039440 0.090118 0.526412
56 0.001279 -0.024659 0.162422
57 0.032524 0.091114 0.473309
58 -0.006896 -0.036501 0.154487
59 -0.000015 0.047869 0.170443
60 0.002028 0.026733 0.154923
61 -0.009680 0.029508 0.133794
62 0.000935 -0.069033 -0.013515
63 0.074151 0.015023 0.063302
64 0.021364 -0.008666 -0.014183
65 -0.055814 0.011072 0.072793
66 -0.015253 -0.004265 -0.000810
67 -0.000978 -0.051779 -0.127034
68 -0.002230 0.068780 -0.158422
69 -0.069285 -0.075446 -0.092931
70 -0.022165 0.051388 -0.063138
71 0.074007 -0.071718 -0.097128
72 0.027051 0.065633 -0.071246
73 0.001192 -0.000789 -0.052259
74 -0.001728 0.018426 -0.015108
75 -0.006084 0.001527 -0.031871
76 -0.002765 0.013511 0.010703
77 0.009300 0.001190 -0.036247
78 0.009441 0.010779 -0.000012
79 0.000454 0.009696 0.027214
80 0.000688 -0.015266 0.018495
81 0.010026 0.015508 -0.006082
82 0.005761 -0.013827 0.015878
83 -0.007734 0.015205 -0.000081
84 -0.004945 -0.017177 0.024701
85 -0.005393 0.034623 0.099549
86 -0.004578 0.039322 0.077213
87 -0.002152 0.034314 0.091742
88 -0.004243 0.042296 0.074984
89 0.005425 0.032851 0.106330
90 0.005835 0.038412 0.081154
91 -0.008440 -0.026961 -0.105409
92 -0.002257 -0.010977 -0.109992
93 0.000704 -0.027968 -0.099953
94 0.001604 -0.007667 -0.106114
95 0.006812 -0.030003 -0.113596
96 0.000131 -0.005677 -0.107116
97 0.000264 0.023739 0.156031
98 0.001148 0.019787 0.161176
99 0.001295 0.022991 0.152877
100 0.001636 0.020737 0.159764
101 -0.001034 0.021819 0.152667
102 -0.001123 0.020202 0.160449
103 0.002042 -0.015169 0.014310
104 0.002014 -0.021389 0.015624
105 -0.002914 -0.014611 0.015782
106 -0.001465 -0.019568 0.014501
107 0.001248 -0.013599 0.016744
108 0.000645 -0.018768 0.017967
109 0.001491 -0.169939 -0.168456
110 0.000883 -0.169383 -0.172681
111 -0.001561 -0.169019 -0.168745
112 -0.000987 -0.168800 -0.172131
113 -0.000998 -0.168036 -0.168562
114 -0.000820 -0.170411 -0.171606
115 -0.001740 0.067653 -0.202220
116 -0.001889 0.071645 -0.203585
117 0.001020 0.067262 -0.201046
118 0.000073 0.069905 -0.204652
119 0.000414 0.065389 -0.204744
120 -0.000056 0.071143 -0.203565
121 -0.000574 0.067592 -0.342193
122 -0.000437 0.066091 -0.338936
123 0.000007 0.068514 -0.337164
124 0.000252 0.067063 -0.335840
125 0.000418 0.066949 -0.350126
126 0.000390 0.064781 -0.350293
127 -0.000080 -0.029870 -0.205239
128 -0.000020 -0.030572 -0.207467
129 0.000039 -0.030739 -0.210197
130 -0.000045 -0.031063 -0.209638
131 0.000054 -0.028753 -0.196936
132 -0.000004 -0.028958 -0.195858
133 0.044580 0.328077 0.028110
----------------------------------------
Tot -0.023124 -1.006677 -1.654874
----------------------------------------
Max 0.650613
Res 0.102066 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.328077 constrained
Stress-tensor-Voigt (kbar): -19.65 -19.04 -9.53 0.01 -0.39 -0.01
(Free)E + p*V (eV/cell) -117928.0230
Target enthalpy (eV/cell) -117981.2023
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 1.817 -0.021 1.733 1.741 1.739 -0.095 -0.084 -0.102
0.007 0.005 0.004 0.006 0.008
2 6.749 1.846 -0.027 1.664 1.901 1.624 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.847 -0.026 1.641 1.896 1.643 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.750 1.863 -0.033 1.636 1.866 1.668 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.741 1.847 -0.026 1.641 1.896 1.643 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.749 1.864 -0.033 1.635 1.864 1.668 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.756 1.847 -0.028 1.628 1.918 1.655 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.736 1.847 -0.025 1.634 1.887 1.649 -0.075 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.817 -0.021 1.734 1.742 1.740 -0.095 -0.084 -0.103
0.007 0.005 0.004 0.006 0.008
10 6.749 1.846 -0.027 1.665 1.900 1.625 -0.079 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.751 1.863 -0.033 1.661 1.877 1.634 -0.070 -0.133 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.754 1.817 -0.020 1.732 1.739 1.735 -0.102 -0.083 -0.092
0.008 0.007 0.004 0.004 0.006
25 6.795 1.859 -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 6.798 1.859 -0.041 1.752 1.756 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.006 0.008 0.007
27 6.796 1.859 -0.041 1.759 1.742 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 6.827 1.858 -0.045 1.782 1.745 1.769 -0.109 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.796 1.859 -0.040 1.755 1.739 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.797 1.859 -0.041 1.752 1.756 1.744 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.823 1.859 -0.045 1.775 1.739 1.776 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.797 1.859 -0.041 1.752 1.755 1.744 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.823 1.859 -0.045 1.775 1.740 1.776 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.795 1.860 -0.041 1.749 1.749 1.751 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.790 1.859 -0.040 1.742 1.754 1.744 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102
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 6.828 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
52 6.818 1.855 -0.042 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.828 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 -0.042 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 1.758 1.757 1.761 -0.102 -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 1.856 -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 6.824 1.856 -0.043 1.767 1.759 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 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.768 1.760 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 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 1.749 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 1.747 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 0.364 0.222 1.970 1.979 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.008 0.232 0.231 0.213
14 11.137 0.310 0.258 1.954 1.973 1.963 1.973 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.236 0.235
15 11.161 0.362 0.222 1.970 1.979 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.008 0.232 0.231 0.213
16 11.135 0.310 0.258 1.954 1.973 1.963 1.973 1.952 0.010
0.009 0.011 0.010 0.011 0.231 0.236 0.235
17 11.146 0.297 0.294 1.979 1.968 1.970 1.982 1.967 0.006
0.008 0.008 0.006 0.004 0.222 0.233 0.203
18 11.144 0.341 0.235 1.956 1.982 1.968 1.976 1.967 0.009
0.006 0.010 0.009 0.010 0.204 0.231 0.242
19 11.146 0.323 0.249 1.952 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.230
20 11.150 0.293 0.301 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.221
21 11.146 0.323 0.249 1.952 1.974 1.965 1.974 1.961 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.231
22 11.149 0.292 0.302 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.221
23 11.131 0.321 0.248 1.954 1.974 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
24 11.164 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 0.236 0.236
37 11.204 0.393 0.208 1.976 1.979 1.975 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.176 0.360 0.222 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.230
39 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
40 11.188 0.371 0.218 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.171 0.341 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
42 11.188 0.370 0.218 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.194 0.382 0.212 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.346 0.234 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.180 0.347 0.232 1.974 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.228 0.237
46 11.174 0.344 0.232 1.976 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.193 0.381 0.213 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.235
48 11.186 0.348 0.233 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 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 0.227 0.233
62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 0.233
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 11.168 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 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 0.232
67 11.169 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 11.177 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 11.178 0.346 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 11.177 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
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 0.229 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 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 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 2.054 0.512 0.035 0.206 0.232 0.209 0.116 0.074 0.112
0.138 0.102 0.073 0.104 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 371 MB
siesta: ==============================
Begin CG move = 39
==============================
outcoor: Atomic coordinates (fractional):
0.46504951 0.43010727 0.38122971 1 1 O
0.48492244 0.91625200 0.37626452 1 2 O
0.98672737 0.17141152 0.37616067 1 3 O
0.98236390 0.67302423 0.37940240 1 4 O
0.64883531 0.17125220 0.37618159 1 5 O
0.65298310 0.67327601 0.37947279 1 6 O
0.81786321 0.42244034 0.37836830 1 7 O
0.81766850 0.92311357 0.37456014 1 8 O
0.17062351 0.43021642 0.38123563 1 9 O
0.15057560 0.91613450 0.37631186 1 10 O
0.31765323 0.16128890 0.37887509 1 11 O
0.31771486 0.65265249 0.38088060 1 12 O
0.65193132 0.33863765 0.36857030 2 13 Zn
0.65242646 0.83706543 0.36610347 2 14 Zn
0.98381937 0.33880009 0.36857301 2 15 Zn
0.98296617 0.83703182 0.36622746 2 16 Zn
0.31765926 0.31294887 0.36283110 2 17 Zn
0.31774851 0.83585199 0.36821107 2 18 Zn
0.48489428 0.08307872 0.36636991 2 19 Zn
0.50584103 0.59835976 0.36131294 2 20 Zn
0.15047913 0.08294404 0.36634667 2 21 Zn
0.12980857 0.59821105 0.36135455 2 22 Zn
0.81779084 0.09015029 0.36596091 2 23 Zn
0.81757151 0.58880959 0.36804465 2 24 Zn
0.64854787 0.33338327 0.32484294 1 25 O
0.65041115 0.82826667 0.32265858 1 26 O
0.98684143 0.33383398 0.32488522 1 27 O
0.98505370 0.82857681 0.32281861 1 28 O
0.31766928 0.32952497 0.32217609 1 29 O
0.31766955 0.82876745 0.32471968 1 30 O
0.48431759 0.08179246 0.32250351 1 31 O
0.48379079 0.58190009 0.32133109 1 32 O
0.15116762 0.08182774 0.32250233 1 33 O
0.15203676 0.58177460 0.32140331 1 34 O
0.81764422 0.08252699 0.32216561 1 35 O
0.81747052 0.58153759 0.32379505 1 36 O
0.81772244 0.41305802 0.31064557 2 37 Zn
0.81774689 0.91331247 0.30956908 2 38 Zn
0.15032808 0.41226508 0.30882157 2 39 Zn
0.15151080 0.91310810 0.30966186 2 40 Zn
0.48514979 0.41230356 0.30885941 2 41 Zn
0.48385773 0.91309985 0.30966949 2 42 Zn
0.65076940 0.16689916 0.30913453 2 43 Zn
0.65435643 0.66324265 0.30761352 2 44 Zn
0.31775394 0.16142285 0.30782105 2 45 Zn
0.31775881 0.66995148 0.30757306 2 46 Zn
0.98456820 0.16748293 0.30927312 2 47 Zn
0.98105029 0.66329139 0.30790501 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
0.31777518 0.50457692 0.39266582 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 -7.4024 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 -117981.1286 -117981.1235 -117981.1996 0.0438 -5.0831
Dipole moment in unit cell = 0.0000 0.0000 -7.2496 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 2 -117981.1482 -117981.1284 -117981.2042 0.0724 -5.0924
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: 3 -117981.1280 -117981.1243 -117981.2101 0.0374 -5.0851
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: 4 -117981.1281 -117981.1244 -117981.2010 0.0362 -5.0845
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: 5 -117981.1290 -117981.1264 -117981.2028 0.0096 -5.0782
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: 6 -117981.1287 -117981.1272 -117981.2024 0.0037 -5.0802
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: 7 -117981.1284 -117981.1276 -117981.2031 0.0020 -5.0820
Dipole moment in unit cell = 0.0000 0.0000 -7.4068 D
Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e
siesta: 8 -117981.1283 -117981.1277 -117981.2037 0.0014 -5.0822
Dipole moment in unit cell = 0.0000 0.0000 -7.4097 D
Electric field for dipole correction = 0.000000 0.000000 0.002048 Ry/Bohr/e
siesta: 9 -117981.1284 -117981.1277 -117981.2036 0.0010 -5.0820
Dipole moment in unit cell = 0.0000 0.0000 -7.3923 D
Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e
siesta: 10 -117981.1282 -117981.1280 -117981.2038 0.0011 -5.0843
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 -117981.1282 -117981.1280 -117981.2041 0.0005 -5.0840
Dipole moment in unit cell = 0.0000 0.0000 -7.4007 D
Electric field for dipole correction = 0.000000 0.000000 0.002046 Ry/Bohr/e
siesta: 12 -117981.1281 -117981.1279 -117981.2040 0.0003 -5.0828
Dipole moment in unit cell = 0.0000 0.0000 -7.4005 D
Electric field for dipole correction = 0.000000 0.000000 0.002045 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1280
siesta: Atomic forces (eV/Ang):
1 0.113572 -0.070014 -0.044042
2 0.052557 0.020745 0.010315
3 0.046693 -0.062869 -0.041920
4 -0.115334 0.085439 0.023751
5 -0.050726 -0.048831 -0.037910
6 0.111729 0.076386 0.019256
7 -0.012083 0.014723 -0.019796
8 -0.003506 -0.036806 -0.034884
9 -0.145534 -0.096228 -0.041610
10 -0.051574 0.031141 0.011507
11 0.000584 -0.261681 0.048936
12 0.007060 -0.194628 0.000879
13 -0.100029 -0.025297 0.018915
14 0.002104 -0.020570 0.002478
15 0.074113 -0.042748 0.031557
16 0.001388 -0.019600 0.011951
17 0.009740 -0.165998 -0.142371
18 -0.001254 -0.120281 -0.078049
19 0.027864 -0.121266 -0.001988
20 -0.035598 -0.078536 -0.018378
21 -0.015486 -0.138457 -0.001869
22 0.016998 -0.059066 -0.022261
23 -0.011799 -0.048988 -0.096777
24 0.005218 -0.007401 0.001583
25 0.002299 0.034564 0.048560
26 0.013704 -0.027914 0.049106
27 0.012085 0.047888 0.058933
28 -0.015868 -0.045914 0.032925
29 0.005739 0.047143 0.005910
30 0.002464 0.022468 0.012951
31 -0.014865 0.000318 0.031523
32 -0.102954 -0.007007 -0.123826
33 0.002442 0.005225 0.034094
34 0.081915 -0.006953 -0.145891
35 0.009570 0.036019 0.041857
36 0.002149 0.023710 -0.020205
37 -0.017827 -0.012616 -0.004284
38 0.003196 0.021944 0.023338
39 -0.017840 0.042230 0.034579
40 -0.012126 -0.002485 0.023477
41 0.015171 0.024162 0.036303
42 0.009780 -0.007065 0.025404
43 -0.005121 0.077520 0.044908
44 0.031650 -0.000735 0.041724
45 -0.005662 -0.008374 -0.043080
46 -0.007687 -0.015891 -0.005369
47 0.021539 0.099594 0.014037
48 -0.022727 0.006053 0.004120
49 -0.001885 -0.003356 0.651888
50 -0.001493 -0.062152 0.231496
51 0.020833 0.013804 0.126469
52 0.071285 -0.060563 0.340792
53 -0.019187 0.013342 0.131688
54 -0.068642 -0.067170 0.336236
55 -0.038375 0.089357 0.527009
56 0.000645 -0.024357 0.164316
57 0.031412 0.090280 0.472930
58 -0.006583 -0.036294 0.158349
59 0.000046 0.046612 0.183007
60 0.002245 0.027324 0.153588
61 -0.009802 0.029594 0.132316
62 0.001615 -0.069001 -0.012442
63 0.071045 0.016973 0.064082
64 0.021573 -0.008933 -0.014824
65 -0.052562 0.012804 0.073383
66 -0.016202 -0.004316 -0.000967
67 -0.001176 -0.054592 -0.125462
68 -0.002384 0.068929 -0.159551
69 -0.069399 -0.074861 -0.093047
70 -0.022066 0.050193 -0.063380
71 0.074324 -0.071351 -0.097424
72 0.027114 0.065157 -0.071936
73 0.001174 -0.000866 -0.051713
74 -0.001849 0.018502 -0.015138
75 -0.005634 0.001182 -0.032064
76 -0.002792 0.013739 0.010962
77 0.008864 0.000843 -0.036457
78 0.009586 0.010950 0.000045
79 0.000500 0.010110 0.026747
80 0.000720 -0.015390 0.018992
81 0.009980 0.015299 -0.005905
82 0.005779 -0.013667 0.016161
83 -0.007722 0.015064 0.000087
84 -0.005000 -0.017119 0.025183
85 -0.005188 0.034641 0.099386
86 -0.004570 0.039255 0.077281
87 -0.002164 0.034416 0.092258
88 -0.004306 0.042189 0.074836
89 0.005232 0.032863 0.106181
90 0.005884 0.038316 0.081055
91 -0.008277 -0.027028 -0.105369
92 -0.002276 -0.010783 -0.110130
93 0.000713 -0.027955 -0.099964
94 0.001655 -0.007688 -0.106347
95 0.006637 -0.030137 -0.113599
96 0.000096 -0.005464 -0.107284
97 0.000283 0.023725 0.156052
98 0.001162 0.019826 0.161297
99 0.001274 0.022990 0.152969
100 0.001634 0.020753 0.159881
101 -0.000982 0.021812 0.152771
102 -0.001128 0.020223 0.160581
103 0.002038 -0.015185 0.014418
104 0.002011 -0.021402 0.015758
105 -0.002877 -0.014593 0.015862
106 -0.001458 -0.019623 0.014612
107 0.001233 -0.013605 0.016803
108 0.000624 -0.018810 0.018059
109 0.001467 -0.169899 -0.168419
110 0.000876 -0.169388 -0.172680
111 -0.001540 -0.168984 -0.168705
112 -0.000989 -0.168808 -0.172118
113 -0.000994 -0.167992 -0.168566
114 -0.000809 -0.170399 -0.171603
115 -0.001726 0.067655 -0.202211
116 -0.001878 0.071632 -0.203572
117 0.001012 0.067258 -0.201032
118 0.000065 0.069900 -0.204650
119 0.000408 0.065379 -0.204692
120 -0.000059 0.071138 -0.203554
121 -0.000570 0.067593 -0.342071
122 -0.000439 0.066107 -0.338813
123 0.000006 0.068531 -0.337043
124 0.000253 0.067070 -0.335708
125 0.000420 0.066961 -0.350004
126 0.000385 0.064788 -0.350173
127 -0.000079 -0.029888 -0.205367
128 -0.000020 -0.030592 -0.207596
129 0.000038 -0.030756 -0.210326
130 -0.000045 -0.031082 -0.209767
131 0.000054 -0.028770 -0.197065
132 -0.000003 -0.028979 -0.195986
133 0.035788 0.255511 0.040266
----------------------------------------
Tot -0.027418 -0.998154 -1.668307
----------------------------------------
Max 0.651888
Res 0.100128 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.261681 constrained
Stress-tensor-Voigt (kbar): -19.63 -19.07 -9.50 0.01 -0.37 -0.01
(Free)E + p*V (eV/cell) -117928.0465
Target enthalpy (eV/cell) -117981.2040
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 1.817 -0.021 1.733 1.741 1.739 -0.095 -0.084 -0.102
0.007 0.005 0.004 0.006 0.008
2 6.749 1.846 -0.027 1.664 1.901 1.624 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.847 -0.026 1.641 1.897 1.643 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
4 6.750 1.863 -0.033 1.636 1.866 1.668 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.847 -0.026 1.641 1.896 1.643 -0.074 -0.137 -0.077
0.006 0.006 0.004 0.006 0.007
6 6.749 1.864 -0.033 1.635 1.864 1.668 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.756 1.847 -0.028 1.628 1.918 1.655 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.736 1.847 -0.025 1.634 1.888 1.649 -0.075 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.759 1.818 -0.021 1.734 1.742 1.740 -0.095 -0.084 -0.103
0.007 0.005 0.004 0.006 0.008
10 6.749 1.846 -0.027 1.665 1.900 1.625 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.751 1.863 -0.033 1.661 1.877 1.633 -0.070 -0.133 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.755 1.817 -0.020 1.734 1.738 1.735 -0.103 -0.083 -0.092
0.008 0.007 0.004 0.004 0.006
25 6.795 1.859 -0.040 1.759 1.741 1.748 -0.102 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.798 1.859 -0.041 1.752 1.755 1.746 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.796 1.859 -0.041 1.760 1.742 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 1.752 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.827 1.858 -0.045 1.782 1.745 1.768 -0.109 -0.102 -0.105
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.755 1.739 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.797 1.859 -0.041 1.752 1.756 1.744 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.823 1.859 -0.045 1.775 1.739 1.776 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.797 1.859 -0.041 1.752 1.756 1.744 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.823 1.859 -0.045 1.775 1.739 1.776 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.795 1.860 -0.041 1.749 1.749 1.751 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.790 1.859 -0.040 1.742 1.755 1.744 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.040 1.759 1.754 1.759 -0.102 -0.105 -0.102
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 6.828 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
52 6.818 1.855 -0.042 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.828 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 -0.042 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 1.758 1.757 1.761 -0.102 -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 1.856 -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 6.824 1.856 -0.043 1.767 1.759 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 1.765 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.768 1.760 1.771 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 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 1.749 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 1.747 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 0.363 0.222 1.970 1.979 1.971 1.981 1.961 0.009
0.007 0.009 0.006 0.008 0.232 0.231 0.213
14 11.136 0.310 0.258 1.954 1.973 1.963 1.973 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.236 0.235
15 11.161 0.362 0.222 1.970 1.979 1.971 1.981 1.961 0.009
0.007 0.009 0.006 0.008 0.232 0.231 0.213
16 11.135 0.309 0.258 1.954 1.973 1.963 1.973 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.236 0.235
17 11.147 0.298 0.293 1.979 1.968 1.970 1.982 1.967 0.006
0.008 0.008 0.006 0.004 0.222 0.233 0.203
18 11.144 0.341 0.234 1.956 1.982 1.968 1.976 1.967 0.009
0.006 0.010 0.008 0.009 0.204 0.231 0.242
19 11.146 0.323 0.249 1.952 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.231
20 11.151 0.294 0.301 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.221
21 11.146 0.323 0.249 1.952 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.231
22 11.150 0.292 0.302 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.221
23 11.132 0.321 0.248 1.954 1.974 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.230
24 11.164 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 0.236 0.236
37 11.204 0.393 0.207 1.976 1.979 1.975 1.979 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.177 0.360 0.222 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.230
39 11.170 0.340 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
40 11.188 0.370 0.218 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.171 0.341 0.232 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
42 11.188 0.370 0.219 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.193 0.382 0.212 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.185 0.346 0.234 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.180 0.347 0.232 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.228 0.237
46 11.174 0.343 0.232 1.976 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 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 0.230 0.224 0.235
48 11.186 0.348 0.233 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 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 0.227 0.233
62 11.172 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 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 11.162 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 11.169 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 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 0.232
67 11.169 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 11.177 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 11.177 0.346 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 11.177 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
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 0.229 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 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 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 2.053 0.511 0.035 0.205 0.232 0.209 0.116 0.074 0.112
0.139 0.103 0.073 0.104 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 14. Mean atomic displacement = 0.0118
* Maximum dynamic memory allocated = 373 MB
siesta: ==============================
Begin CG move = 40
==============================
outcoor: Atomic coordinates (fractional):
0.46554612 0.42882443 0.38097777 1 1 O
0.48512968 0.91546751 0.37624080 1 2 O
0.98701660 0.17098905 0.37599587 1 3 O
0.98279848 0.67235142 0.37949452 1 4 O
0.64863600 0.17084402 0.37602799 1 5 O
0.65250463 0.67253514 0.37957219 1 6 O
0.81794557 0.42279641 0.37841925 1 7 O
0.81771701 0.92309515 0.37450787 1 8 O
0.17001674 0.42892324 0.38102292 1 9 O
0.15031445 0.91536939 0.37629172 1 10 O
0.31759965 0.16041085 0.37909612 1 11 O
0.31772778 0.65165566 0.38059891 1 12 O
0.65174078 0.33875316 0.36871193 2 13 Zn
0.65274399 0.83637582 0.36613441 2 14 Zn
0.98416820 0.33892780 0.36874456 2 15 Zn
0.98268456 0.83635401 0.36627141 2 16 Zn
0.31769100 0.31064918 0.36240343 2 17 Zn
0.31771808 0.83554762 0.36813533 2 18 Zn
0.48451772 0.08185958 0.36643443 2 19 Zn
0.50543504 0.59822881 0.36117328 2 20 Zn
0.15083358 0.08164282 0.36641945 2 21 Zn
0.13010360 0.59814310 0.36121026 2 22 Zn
0.81777715 0.09026460 0.36582578 2 23 Zn
0.81759217 0.58935548 0.36809349 2 24 Zn
0.64881840 0.33371605 0.32493688 1 25 O
0.65059276 0.82816270 0.32265817 1 26 O
0.98667405 0.33431326 0.32501748 1 27 O
0.98488968 0.82838141 0.32280840 1 28 O
0.31767698 0.32913411 0.32210353 1 29 O
0.31769409 0.82857928 0.32474045 1 30 O
0.48401633 0.08179810 0.32252884 1 31 O
0.48400565 0.58190863 0.32115401 1 32 O
0.15146286 0.08185323 0.32253782 1 33 O
0.15185199 0.58173719 0.32121666 1 34 O
0.81765171 0.08296062 0.32211578 1 35 O
0.81751492 0.58131242 0.32385615 1 36 O
0.81765538 0.41306702 0.31061552 2 37 Zn
0.81776294 0.91349940 0.30956875 2 38 Zn
0.15045483 0.41233275 0.30888316 2 39 Zn
0.15139139 0.91308916 0.30970514 2 40 Zn
0.48499745 0.41233158 0.30893445 2 41 Zn
0.48395428 0.91306383 0.30972379 2 42 Zn
0.65063854 0.16779269 0.30920974 2 43 Zn
0.65493876 0.66312394 0.30762992 2 44 Zn
0.31776186 0.16118541 0.30746671 2 45 Zn
0.31772432 0.66961715 0.30759831 2 46 Zn
0.98469547 0.16862611 0.30934319 2 47 Zn
0.98052823 0.66319694 0.30782087 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
0.31783446 0.50352901 0.39252572 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 -7.2434 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1528 -117981.1373 -117981.2133 0.0321 -5.0830
Dipole moment in unit cell = 0.0000 0.0000 -9.9829 D
Electric field for dipole correction = 0.000000 0.000000 0.002759 Ry/Bohr/e
siesta: 2 -117982.5143 -117981.0104 -117981.0898 1.1490 -4.3671
Dipole moment in unit cell = 0.0000 0.0000 -7.3418 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: 3 -117981.1510 -117981.1365 -117981.2076 0.0196 -5.0749
Dipole moment in unit cell = 0.0000 0.0000 -7.3870 D
Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e
siesta: 4 -117981.1518 -117981.1360 -117981.2116 0.0188 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.3575 D
Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: 5 -117981.1507 -117981.1368 -117981.2109 0.0182 -5.0743
Dipole moment in unit cell = 0.0000 0.0000 -7.3310 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 6 -117981.1494 -117981.1384 -117981.2134 0.0155 -5.0792
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 -117981.1487 -117981.1411 -117981.2172 0.0132 -5.0783
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: 8 -117981.1487 -117981.1412 -117981.2171 0.0128 -5.0784
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: 9 -117981.1487 -117981.1430 -117981.2188 0.0034 -5.0830
Dipole moment in unit cell = 0.0000 0.0000 -7.3854 D
Electric field for dipole correction = 0.000000 0.000000 0.002041 Ry/Bohr/e
siesta: 10 -117981.1480 -117981.1439 -117981.2197 0.0025 -5.0842
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: 11 -117981.1482 -117981.1442 -117981.2205 0.0037 -5.0816
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 -117981.1481 -117981.1449 -117981.2206 0.0032 -5.0813
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: 13 -117981.1481 -117981.1452 -117981.2210 0.0017 -5.0813
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: 14 -117981.1482 -117981.1461 -117981.2219 0.0016 -5.0810
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: 15 -117981.1482 -117981.1462 -117981.2220 0.0009 -5.0810
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: 16 -117981.1483 -117981.1469 -117981.2227 0.0008 -5.0802
Dipole moment in unit cell = 0.0000 0.0000 -7.3748 D
Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e
siesta: 17 -117981.1482 -117981.1470 -117981.2228 0.0008 -5.0802
Dipole moment in unit cell = 0.0000 0.0000 -7.3746 D
Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e
siesta: 18 -117981.1482 -117981.1472 -117981.2231 0.0005 -5.0801
Dipole moment in unit cell = 0.0000 0.0000 -7.3748 D
Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1472
siesta: Atomic forces (eV/Ang):
1 -0.064995 0.047231 -0.026687
2 0.034630 -0.037811 0.033793
3 0.056035 -0.037340 -0.028292
4 -0.097136 0.117364 0.020621
5 -0.073821 -0.023391 -0.026851
6 0.095452 0.111175 0.003771
7 -0.021288 -0.027733 -0.029057
8 -0.010965 -0.040265 -0.039216
9 0.063401 0.036696 -0.020652
10 -0.022913 -0.034743 0.039896
11 0.006424 -0.258241 0.071999
12 0.004402 -0.211440 0.043702
13 -0.052208 -0.058482 0.077463
14 0.000277 0.029112 0.001827
15 0.006061 -0.083311 0.099546
16 -0.002920 0.035727 0.004040
17 0.001244 0.054242 -0.095771
18 0.001580 -0.123203 -0.065972
19 0.092844 -0.155333 0.005148
20 0.039944 -0.079625 0.019149
21 -0.080966 -0.162006 -0.001721
22 -0.035957 -0.082089 0.011795
23 -0.000490 -0.078520 -0.060242
24 -0.000779 -0.130336 -0.012225
25 -0.039604 0.061239 0.048802
26 0.008732 -0.026893 0.055699
27 0.041677 0.075107 0.052145
28 -0.010218 -0.041117 0.039787
29 0.003020 0.055952 -0.102243
30 -0.002927 0.020544 -0.009898
31 0.008790 0.024824 0.015915
32 -0.102797 -0.001657 -0.080240
33 -0.026233 0.031402 0.010612
34 0.068926 0.010503 -0.093038
35 0.017262 0.031572 0.022134
36 0.008060 0.041120 -0.022519
37 -0.001877 -0.012202 0.011256
38 0.004482 0.030429 0.027684
39 -0.059382 0.014036 -0.006265
40 -0.004463 0.002926 0.012002
41 0.067158 0.006976 -0.018410
42 0.005688 -0.003404 0.005215
43 -0.028898 0.104127 0.025372
44 0.044853 0.021830 0.014183
45 -0.007844 -0.015037 0.134809
46 0.002963 0.049613 -0.049199
47 0.040295 0.105747 -0.000892
48 -0.023496 0.015353 0.011091
49 -0.000253 -0.003055 0.652518
50 -0.000391 -0.062688 0.229572
51 0.021995 0.001122 0.145410
52 0.073223 -0.055823 0.352119
53 -0.021632 -0.000122 0.155262
54 -0.071596 -0.061567 0.350306
55 -0.046165 0.097498 0.540837
56 0.009682 -0.025709 0.165938
57 0.039895 0.100475 0.488545
58 -0.012925 -0.036735 0.131217
59 -0.000716 0.052803 0.084182
60 0.000365 0.028813 0.150700
61 -0.010491 0.028274 0.141787
62 -0.003863 -0.065804 -0.020952
63 0.094268 0.003013 0.057476
64 0.019636 -0.005872 -0.006381
65 -0.075057 -0.000531 0.066811
66 -0.008410 -0.003278 0.003150
67 0.000115 -0.029824 -0.134960
68 -0.000985 0.063261 -0.152889
69 -0.065382 -0.075526 -0.097557
70 -0.022014 0.055580 -0.062309
71 0.068865 -0.072369 -0.100008
72 0.025672 0.064732 -0.067472
73 0.001508 -0.000351 -0.052687
74 -0.000959 0.017616 -0.014754
75 -0.008669 0.003481 -0.028514
76 -0.002345 0.012839 0.008457
77 0.011534 0.003059 -0.032355
78 0.008264 0.010321 -0.000889
79 0.000179 0.006310 0.030284
80 0.000349 -0.013922 0.016466
81 0.009937 0.015740 -0.006112
82 0.005972 -0.013913 0.015811
83 -0.007326 0.015397 -0.000535
84 -0.004846 -0.016623 0.023291
85 -0.006782 0.035185 0.099461
86 -0.004360 0.039151 0.076806
87 -0.001936 0.034415 0.087158
88 -0.003773 0.042331 0.076455
89 0.006598 0.033464 0.106587
90 0.005151 0.038452 0.082012
91 -0.009396 -0.025997 -0.105420
92 -0.001789 -0.012704 -0.110072
93 0.000515 -0.027905 -0.100364
94 0.001161 -0.007895 -0.105793
95 0.007957 -0.028667 -0.113289
96 0.000101 -0.007432 -0.106899
97 0.000224 0.023764 0.156750
98 0.001035 0.019753 0.160851
99 0.001575 0.022905 0.153183
100 0.001625 0.020758 0.159701
101 -0.001255 0.021748 0.152850
102 -0.000977 0.020180 0.160185
103 0.002095 -0.015250 0.014193
104 0.002114 -0.021308 0.015520
105 -0.003135 -0.014880 0.015867
106 -0.001537 -0.019244 0.014564
107 0.001409 -0.013839 0.016952
108 0.000614 -0.018456 0.018176
109 0.001695 -0.170048 -0.168720
110 0.000903 -0.169234 -0.172471
111 -0.001715 -0.169084 -0.169047
112 -0.000935 -0.168621 -0.172017
113 -0.001039 -0.168152 -0.168559
114 -0.000895 -0.170345 -0.171562
115 -0.001858 0.067746 -0.202212
116 -0.002000 0.071566 -0.203580
117 0.001084 0.067360 -0.200989
118 0.000124 0.069804 -0.204546
119 0.000467 0.065584 -0.204972
120 0.000002 0.070968 -0.203453
121 -0.000616 0.067554 -0.342065
122 -0.000450 0.066152 -0.338889
123 0.000019 0.068506 -0.337044
124 0.000263 0.067082 -0.335803
125 0.000445 0.066938 -0.349987
126 0.000383 0.064839 -0.350232
127 -0.000087 -0.029894 -0.205322
128 -0.000019 -0.030574 -0.207560
129 0.000040 -0.030765 -0.210279
130 -0.000043 -0.031072 -0.209735
131 0.000060 -0.028771 -0.197018
132 -0.000007 -0.028955 -0.195950
133 0.005923 0.069263 -0.106205
----------------------------------------
Tot -0.021568 -0.726334 -1.540950
----------------------------------------
Max 0.652518
Res 0.100220 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.258241 constrained
Stress-tensor-Voigt (kbar): -19.48 -18.96 -9.58 0.00 -0.34 0.01
(Free)E + p*V (eV/cell) -117928.2684
Target enthalpy (eV/cell) -117981.2231
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 -0.020 1.732 1.741 1.734 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.664 1.902 1.625 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.740 1.847 -0.026 1.641 1.895 1.643 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.636 1.866 1.668 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.740 1.847 -0.026 1.641 1.895 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.749 1.865 -0.033 1.635 1.864 1.668 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.754 1.846 -0.027 1.626 1.918 1.656 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.736 1.847 -0.025 1.634 1.887 1.650 -0.075 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.754 1.816 -0.020 1.732 1.742 1.734 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
10 6.751 1.846 -0.027 1.664 1.902 1.626 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.750 1.864 -0.033 1.661 1.874 1.633 -0.070 -0.133 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.757 1.818 -0.021 1.734 1.739 1.736 -0.103 -0.083 -0.093
0.008 0.007 0.004 0.004 0.006
25 6.796 1.859 -0.040 1.759 1.742 1.748 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.798 1.859 -0.041 1.751 1.756 1.746 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.859 -0.041 1.759 1.743 1.749 -0.101 -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 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.829 1.858 -0.046 1.785 1.745 1.770 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.755 1.739 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.795 1.859 -0.040 1.751 1.754 1.744 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.824 1.860 -0.045 1.775 1.741 1.776 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.795 1.859 -0.040 1.751 1.754 1.744 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.824 1.860 -0.045 1.775 1.741 1.776 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.794 1.860 -0.041 1.748 1.747 1.751 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.791 1.859 -0.040 1.742 1.755 1.745 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.041 1.759 1.754 1.760 -0.102 -0.105 -0.102
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 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -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 6.828 1.854 -0.042 1.771 1.759 1.768 -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 1.856 -0.041 1.758 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.826 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 6.812 1.856 -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 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -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 6.828 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 1.766 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 0.364 0.221 1.970 1.979 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.230 0.213
14 11.138 0.311 0.258 1.954 1.973 1.964 1.973 1.953 0.010
0.009 0.011 0.009 0.011 0.232 0.237 0.235
15 11.159 0.362 0.222 1.970 1.979 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.230 0.213
16 11.136 0.310 0.258 1.954 1.973 1.963 1.973 1.952 0.010
0.009 0.011 0.010 0.011 0.231 0.236 0.235
17 11.146 0.297 0.294 1.979 1.968 1.969 1.982 1.967 0.006
0.008 0.008 0.006 0.004 0.223 0.232 0.203
18 11.144 0.341 0.235 1.957 1.982 1.968 1.976 1.967 0.009
0.006 0.010 0.008 0.009 0.203 0.231 0.242
19 11.146 0.323 0.249 1.952 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.230
20 11.151 0.293 0.301 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.210 0.231 0.221
21 11.146 0.322 0.250 1.952 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
22 11.150 0.292 0.302 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.221
23 11.131 0.321 0.248 1.954 1.974 1.959 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.231
24 11.164 0.329 0.250 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 11.203 0.391 0.209 1.976 1.979 1.975 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.177 0.362 0.221 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.230
39 11.170 0.339 0.233 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
40 11.189 0.373 0.217 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.171 0.340 0.233 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
42 11.189 0.372 0.217 1.974 1.979 1.973 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.195 0.384 0.212 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.345 0.235 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.179 0.344 0.234 1.975 1.979 1.972 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.228 0.237
46 11.173 0.341 0.233 1.976 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.195 0.383 0.212 1.974 1.978 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.185 0.346 0.234 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.173 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.231 0.232
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 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 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 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 0.232
67 11.169 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 11.178 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 11.178 0.346 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 11.178 0.346 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 0.231
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 0.320 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 11.170 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 0.229 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 0.229 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 2.060 0.520 0.034 0.207 0.232 0.210 0.115 0.073 0.113
0.138 0.102 0.073 0.104 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 376 MB
siesta: ==============================
Begin CG move = 41
==============================
outcoor: Atomic coordinates (fractional):
0.46634070 0.42677187 0.38057466 1 1 O
0.48546128 0.91421233 0.37620285 1 2 O
0.98747937 0.17031310 0.37573219 1 3 O
0.98349381 0.67127494 0.37964191 1 4 O
0.64831710 0.17019092 0.37578223 1 5 O
0.65173908 0.67134975 0.37973122 1 6 O
0.81807733 0.42336612 0.37850078 1 7 O
0.81779463 0.92306568 0.37442424 1 8 O
0.16904590 0.42685415 0.38068258 1 9 O
0.14989662 0.91414520 0.37625949 1 10 O
0.31751393 0.15900597 0.37944976 1 11 O
0.31774844 0.65006074 0.38014820 1 12 O
0.65143591 0.33893799 0.36893854 2 13 Zn
0.65325203 0.83527244 0.36618390 2 14 Zn
0.98472633 0.33913215 0.36901904 2 15 Zn
0.98223398 0.83526952 0.36634174 2 16 Zn
0.31774180 0.30696967 0.36171917 2 17 Zn
0.31766940 0.83506062 0.36801415 2 18 Zn
0.48391521 0.07990894 0.36653765 2 19 Zn
0.50478546 0.59801930 0.36094982 2 20 Zn
0.15140071 0.07956087 0.36653589 2 21 Zn
0.13057565 0.59803439 0.36097939 2 22 Zn
0.81775526 0.09044751 0.36560958 2 23 Zn
0.81762523 0.59022890 0.36817164 2 24 Zn
0.64925124 0.33424849 0.32508718 1 25 O
0.65088334 0.82799633 0.32265751 1 26 O
0.98640625 0.33508011 0.32522909 1 27 O
0.98462726 0.82806878 0.32279207 1 28 O
0.31768930 0.32850874 0.32198742 1 29 O
0.31773334 0.82827821 0.32477369 1 30 O
0.48353431 0.08180711 0.32256936 1 31 O
0.48434942 0.58192230 0.32087068 1 32 O
0.15193523 0.08189401 0.32259462 1 33 O
0.15155637 0.58167734 0.32091802 1 34 O
0.81766368 0.08365443 0.32203606 1 35 O
0.81758597 0.58095216 0.32395389 1 36 O
0.81754808 0.41308143 0.31056744 2 37 Zn
0.81778862 0.91379850 0.30956822 2 38 Zn
0.15065763 0.41244100 0.30898170 2 39 Zn
0.15120032 0.91305887 0.30977439 2 40 Zn
0.48475371 0.41237641 0.30905450 2 41 Zn
0.48410877 0.91300620 0.30981066 2 42 Zn
0.65042917 0.16922234 0.30933009 2 43 Zn
0.65587049 0.66293402 0.30765615 2 44 Zn
0.31777453 0.16080551 0.30689977 2 45 Zn
0.31766914 0.66908223 0.30763871 2 46 Zn
0.98489910 0.17045520 0.30945532 2 47 Zn
0.97969294 0.66304581 0.30768624 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
0.31792931 0.50185235 0.39230154 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 -7.0482 D
Electric field for dipole correction = 0.000000 0.000000 0.001948 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1477 -117981.1248 -117981.2007 0.0482 -5.0832
Dipole moment in unit cell = 0.0000 0.0000 -14.0580 D
Electric field for dipole correction = 0.000000 0.000000 0.003886 Ry/Bohr/e
siesta: 2 -117985.4044 -117980.6678 -117980.7523 1.4897 -3.5006
Dipole moment in unit cell = 0.0000 0.0000 -7.2772 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 3 -117981.1399 -117981.1209 -117981.1766 0.0264 -5.0656
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: 4 -117981.1410 -117981.1194 -117981.1954 0.0259 -5.0587
Dipole moment in unit cell = 0.0000 0.0000 -7.3252 D
Electric field for dipole correction = 0.000000 0.000000 0.002025 Ry/Bohr/e
siesta: 5 -117981.1397 -117981.1198 -117981.1932 0.0252 -5.0624
Dipole moment in unit cell = 0.0000 0.0000 -7.2558 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 6 -117981.1368 -117981.1207 -117981.1947 0.0220 -5.0731
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: 7 -117981.1358 -117981.1191 -117981.1950 0.0167 -5.0683
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: 8 -117981.1350 -117981.1191 -117981.1937 0.0191 -5.0718
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 -117981.1352 -117981.1189 -117981.1944 0.0121 -5.0727
Dipole moment in unit cell = 0.0000 0.0000 -7.3676 D
Electric field for dipole correction = 0.000000 0.000000 0.002036 Ry/Bohr/e
siesta: 10 -117981.1343 -117981.1204 -117981.1953 0.0054 -5.0808
Dipole moment in unit cell = 0.0000 0.0000 -7.3765 D
Electric field for dipole correction = 0.000000 0.000000 0.002039 Ry/Bohr/e
siesta: 11 -117981.1335 -117981.1215 -117981.1976 0.0042 -5.0797
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: 12 -117981.1335 -117981.1218 -117981.1978 0.0037 -5.0780
Dipole moment in unit cell = 0.0000 0.0000 -7.3641 D
Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e
siesta: 13 -117981.1331 -117981.1236 -117981.1993 0.0029 -5.0776
Dipole moment in unit cell = 0.0000 0.0000 -7.3587 D
Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: 14 -117981.1331 -117981.1242 -117981.2001 0.0020 -5.0772
Dipole moment in unit cell = 0.0000 0.0000 -7.3406 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: 15 -117981.1331 -117981.1259 -117981.2017 0.0012 -5.0772
Dipole moment in unit cell = 0.0000 0.0000 -7.3402 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: 16 -117981.1331 -117981.1264 -117981.2022 0.0013 -5.0768
Dipole moment in unit cell = 0.0000 0.0000 -7.3347 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 17 -117981.1331 -117981.1277 -117981.2035 0.0023 -5.0763
Dipole moment in unit cell = 0.0000 0.0000 -7.3338 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 18 -117981.1332 -117981.1279 -117981.2037 0.0020 -5.0761
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: 19 -117981.1332 -117981.1287 -117981.2045 0.0014 -5.0756
Dipole moment in unit cell = 0.0000 0.0000 -7.3339 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 20 -117981.1333 -117981.1293 -117981.2051 0.0010 -5.0753
Dipole moment in unit cell = 0.0000 0.0000 -7.3346 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 21 -117981.1332 -117981.1301 -117981.2059 0.0006 -5.0752
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: 22 -117981.1332 -117981.1302 -117981.2061 0.0006 -5.0752
Dipole moment in unit cell = 0.0000 0.0000 -7.3362 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 23 -117981.1332 -117981.1305 -117981.2064 0.0004 -5.0752
Dipole moment in unit cell = 0.0000 0.0000 -7.3370 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1307
siesta: Atomic forces (eV/Ang):
1 -0.339253 0.176674 0.014998
2 0.006773 -0.127179 0.073179
3 0.066980 0.010802 -0.007647
4 -0.061502 0.164466 0.011066
5 -0.106686 0.026519 -0.007697
6 0.063402 0.164276 -0.024862
7 -0.034088 -0.097000 -0.045065
8 -0.022234 -0.044957 -0.043099
9 0.395490 0.199766 0.012593
10 0.022037 -0.140072 0.087049
11 0.017416 -0.250908 0.106629
12 -0.001104 -0.239008 0.140395
13 0.043851 -0.123514 0.157461
14 -0.011184 0.063632 0.001927
15 -0.105560 -0.143044 0.173457
16 0.007275 0.068184 -0.002591
17 -0.009747 0.380318 0.167019
18 0.009708 -0.135948 -0.040458
19 0.207638 -0.001904 0.021122
20 0.164113 -0.085928 0.051820
21 -0.188886 0.061287 0.007289
22 -0.126170 -0.115014 0.034780
23 0.011973 -0.130066 0.011347
24 -0.011929 -0.264084 -0.016856
25 -0.115487 0.102140 0.048592
26 0.000599 -0.025390 0.066120
27 0.097698 0.109801 0.036135
28 -0.000779 -0.032813 0.049063
29 -0.001870 0.083100 -0.292999
30 -0.011551 0.015560 -0.047717
31 0.043759 0.064467 -0.010531
32 -0.105108 0.011003 -0.022414
33 -0.069296 0.073287 -0.027038
34 0.050673 0.040649 -0.022677
35 0.029438 0.026785 -0.007216
36 0.019024 0.070983 -0.025220
37 0.026859 -0.009374 0.018226
38 0.006325 0.050320 0.033219
39 -0.125216 -0.033772 -0.060970
40 0.008439 0.006614 -0.009640
41 0.150891 -0.023424 -0.081651
42 -0.001504 0.003747 -0.027500
43 -0.031857 0.042839 -0.015488
44 0.075825 0.071762 -0.036945
45 -0.016748 -0.035776 0.510457
46 0.013667 0.146933 -0.114463
47 0.047266 -0.120031 -0.026300
48 -0.054764 0.046278 0.045381
49 0.002311 -0.001732 0.654351
50 0.001211 -0.063494 0.226302
51 0.024447 -0.017948 0.176164
52 0.076302 -0.048964 0.369727
53 -0.026294 -0.020577 0.192765
54 -0.076112 -0.053181 0.372444
55 -0.058831 0.110338 0.562603
56 0.023945 -0.028017 0.169312
57 0.053361 0.116702 0.513357
58 -0.022520 -0.037654 0.086864
59 -0.001686 0.063734 -0.107064
60 -0.002590 0.030486 0.146881
61 -0.011518 0.027024 0.158127
62 -0.012842 -0.061022 -0.035625
63 0.133355 -0.019707 0.044927
64 0.016696 -0.000927 0.006847
65 -0.113092 -0.022131 0.054598
66 0.003849 -0.001617 0.009438
67 0.002149 0.009375 -0.150425
68 0.001190 0.054582 -0.142572
69 -0.059126 -0.077032 -0.105413
70 -0.021934 0.064371 -0.060596
71 0.060398 -0.074405 -0.104741
72 0.023470 0.064224 -0.060415
73 0.002053 0.000197 -0.054081
74 0.000383 0.016321 -0.014197
75 -0.013301 0.006830 -0.022950
76 -0.001763 0.011646 0.004715
77 0.015694 0.006190 -0.025956
78 0.006338 0.009585 -0.002106
79 -0.000315 0.000620 0.035747
80 -0.000193 -0.011808 0.012708
81 0.009804 0.016507 -0.006694
82 0.006545 -0.014279 0.015475
83 -0.006766 0.016064 -0.001777
84 -0.004852 -0.015784 0.020542
85 -0.009331 0.036145 0.099726
86 -0.004059 0.038932 0.075954
87 -0.001597 0.034450 0.079082
88 -0.002933 0.042529 0.078866
89 0.008807 0.034503 0.107324
90 0.004033 0.038617 0.083422
91 -0.011275 -0.024412 -0.105504
92 -0.000941 -0.015750 -0.110091
93 0.000219 -0.027893 -0.100973
94 0.000381 -0.008190 -0.105058
95 0.010140 -0.026384 -0.112814
96 0.000037 -0.010546 -0.106432
97 0.000146 0.023763 0.157896
98 0.000868 0.019631 0.160233
99 0.002118 0.022742 0.153509
100 0.001629 0.020815 0.159523
101 -0.001743 0.021554 0.153038
102 -0.000820 0.020158 0.159668
103 0.002169 -0.015326 0.013886
104 0.002248 -0.021089 0.015217
105 -0.003527 -0.015337 0.015958
106 -0.001595 -0.018641 0.014604
107 0.001724 -0.014169 0.017298
108 0.000508 -0.017872 0.018447
109 0.002053 -0.170286 -0.169191
110 0.000940 -0.169020 -0.172131
111 -0.002011 -0.169240 -0.169571
112 -0.000848 -0.168363 -0.171840
113 -0.001115 -0.168408 -0.168516
114 -0.001025 -0.170297 -0.171496
115 -0.002074 0.067879 -0.202183
116 -0.002203 0.071466 -0.203625
117 0.001208 0.067502 -0.200894
118 0.000231 0.069659 -0.204414
119 0.000563 0.065920 -0.205398
120 0.000105 0.070698 -0.203320
121 -0.000721 0.067505 -0.341972
122 -0.000480 0.066246 -0.338921
123 0.000035 0.068484 -0.336973
124 0.000290 0.067098 -0.335859
125 0.000550 0.066893 -0.349856
126 0.000359 0.064910 -0.350228
127 -0.000101 -0.029917 -0.205301
128 -0.000018 -0.030561 -0.207547
129 0.000042 -0.030793 -0.210255
130 -0.000038 -0.031075 -0.209733
131 0.000073 -0.028786 -0.196996
132 -0.000013 -0.028936 -0.195937
133 -0.037400 -0.207747 -0.325029
----------------------------------------
Tot 0.019967 -0.293435 -1.122850
----------------------------------------
Max 0.654351
Res 0.117691 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.510457 constrained
Stress-tensor-Voigt (kbar): -19.23 -18.81 -9.70 0.00 -0.31 0.03
(Free)E + p*V (eV/cell) -117928.5548
Target enthalpy (eV/cell) -117981.2065
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 1.813 -0.018 1.730 1.741 1.727 -0.094 -0.083 -0.097
0.007 0.004 0.004 0.006 0.007
2 6.754 1.846 -0.027 1.664 1.905 1.627 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.737 1.847 -0.026 1.642 1.892 1.641 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.865 -0.033 1.636 1.865 1.669 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
5 6.737 1.847 -0.026 1.642 1.893 1.641 -0.074 -0.136 -0.077
0.006 0.006 0.003 0.006 0.006
6 6.749 1.865 -0.033 1.636 1.863 1.669 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.751 1.846 -0.027 1.623 1.917 1.657 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.735 1.847 -0.025 1.634 1.885 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.747 1.813 -0.018 1.730 1.742 1.726 -0.094 -0.083 -0.097
0.007 0.004 0.004 0.006 0.007
10 6.755 1.846 -0.027 1.664 1.906 1.627 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.007
11 6.748 1.866 -0.033 1.662 1.869 1.633 -0.070 -0.132 -0.079
0.006 0.006 0.006 0.007 0.007
12 6.759 1.820 -0.022 1.735 1.740 1.736 -0.104 -0.084 -0.093
0.008 0.007 0.004 0.004 0.006
25 6.796 1.859 -0.041 1.758 1.744 1.748 -0.101 -0.106 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.757 1.746 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.797 1.859 -0.041 1.759 1.744 1.749 -0.101 -0.106 -0.099
0.007 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.750 1.756 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.833 1.859 -0.047 1.789 1.744 1.772 -0.112 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.757 -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 1.752 1.744 -0.099 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.826 1.860 -0.046 1.775 1.743 1.776 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.748 1.752 1.744 -0.099 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.826 1.860 -0.046 1.775 1.743 1.776 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.793 1.860 -0.040 1.747 1.746 1.752 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.792 1.859 -0.040 1.743 1.754 1.746 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.105 -0.102
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 6.827 1.854 -0.042 1.771 1.759 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 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.827 1.854 -0.042 1.771 1.759 1.767 -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 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 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 6.811 1.856 -0.041 1.757 1.756 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.768 1.760 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.832 1.857 -0.045 1.772 1.760 1.772 -0.107 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
60 6.828 1.855 -0.043 1.767 1.762 1.770 -0.106 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.767 -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 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.764 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -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 1.765 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 11.159 0.363 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.214
14 11.140 0.313 0.257 1.954 1.972 1.964 1.973 1.953 0.010
0.009 0.011 0.009 0.010 0.232 0.237 0.235
15 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.214
16 11.138 0.311 0.258 1.954 1.973 1.964 1.973 1.953 0.010
0.009 0.011 0.009 0.010 0.231 0.237 0.235
17 11.145 0.297 0.296 1.979 1.967 1.968 1.981 1.968 0.006
0.008 0.009 0.006 0.004 0.223 0.231 0.202
18 11.144 0.340 0.235 1.957 1.982 1.968 1.976 1.967 0.008
0.006 0.010 0.008 0.009 0.202 0.232 0.242
19 11.147 0.323 0.250 1.952 1.974 1.966 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
20 11.151 0.292 0.302 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.230 0.222
21 11.146 0.322 0.250 1.951 1.973 1.965 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
22 11.150 0.291 0.302 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.230 0.221
23 11.130 0.320 0.248 1.954 1.974 1.959 1.973 1.954 0.011
0.009 0.011 0.010 0.011 0.231 0.234 0.231
24 11.163 0.328 0.251 1.966 1.974 1.969 1.976 1.948 0.009
0.008 0.010 0.007 0.009 0.234 0.237 0.236
37 11.201 0.387 0.211 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.233 0.226 0.235
38 11.177 0.363 0.220 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.232 0.223 0.230
39 11.170 0.336 0.235 1.976 1.979 1.974 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.190 0.376 0.215 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.170 0.338 0.234 1.976 1.979 1.974 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
42 11.190 0.375 0.216 1.973 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.197 0.387 0.210 1.974 1.978 1.974 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.183 0.343 0.236 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.178 0.338 0.238 1.975 1.978 1.971 1.977 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.170 0.338 0.234 1.976 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.343 0.236 1.976 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 11.166 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.173 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 11.168 0.325 0.240 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 11.162 0.319 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
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 0.229 0.232
66 11.162 0.320 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 0.230 0.228 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 11.179 0.347 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 0.230
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 11.178 0.346 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 0.231
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 0.320 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 11.170 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 0.229 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 2.071 0.533 0.033 0.208 0.232 0.211 0.114 0.071 0.115
0.137 0.100 0.072 0.104 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 379 MB
siesta: ==============================
Begin CG move = 42
==============================
outcoor: Atomic coordinates (fractional):
0.46575186 0.42829298 0.38087340 1 1 O
0.48521554 0.91514252 0.37623097 1 2 O
0.98713642 0.17081404 0.37592760 1 3 O
0.98297851 0.67207270 0.37953268 1 4 O
0.64855343 0.17067492 0.37596436 1 5 O
0.65230641 0.67222822 0.37961336 1 6 O
0.81797968 0.42294392 0.37844036 1 7 O
0.81773711 0.92308752 0.37448622 1 8 O
0.16976537 0.42838751 0.38093480 1 9 O
0.15020627 0.91505242 0.37628338 1 10 O
0.31757746 0.16004710 0.37918768 1 11 O
0.31773313 0.65124271 0.38048221 1 12 O
0.65166185 0.33880102 0.36877061 2 13 Zn
0.65287553 0.83609013 0.36614722 2 14 Zn
0.98431271 0.33898071 0.36881563 2 15 Zn
0.98256789 0.83607321 0.36628962 2 16 Zn
0.31770415 0.30969648 0.36222626 2 17 Zn
0.31770548 0.83542152 0.36810396 2 18 Zn
0.48436172 0.08135452 0.36646115 2 19 Zn
0.50526685 0.59817456 0.36111542 2 20 Zn
0.15098042 0.08110376 0.36644960 2 21 Zn
0.13022582 0.59811496 0.36115048 2 22 Zn
0.81777148 0.09031196 0.36576980 2 23 Zn
0.81760073 0.58958163 0.36811372 2 24 Zn
0.64893047 0.33385391 0.32497580 1 25 O
0.65066800 0.82811962 0.32265800 1 26 O
0.98660471 0.33451181 0.32507227 1 27 O
0.98482174 0.82830047 0.32280417 1 28 O
0.31768017 0.32897219 0.32207346 1 29 O
0.31770425 0.82850133 0.32474906 1 30 O
0.48389153 0.08180043 0.32253933 1 31 O
0.48409466 0.58191217 0.32108065 1 32 O
0.15158516 0.08186379 0.32255253 1 33 O
0.15177545 0.58172170 0.32113934 1 34 O
0.81765481 0.08314026 0.32209514 1 35 O
0.81753332 0.58121914 0.32388146 1 36 O
0.81762760 0.41307075 0.31060307 2 37 Zn
0.81776959 0.91357684 0.30956861 2 38 Zn
0.15050734 0.41236078 0.30890867 2 39 Zn
0.15134192 0.91308132 0.30972307 2 40 Zn
0.48493434 0.41234319 0.30896553 2 41 Zn
0.48399428 0.91304891 0.30974628 2 42 Zn
0.65058433 0.16816286 0.30924090 2 43 Zn
0.65518000 0.66307477 0.30763671 2 44 Zn
0.31776514 0.16108705 0.30731992 2 45 Zn
0.31771004 0.66947865 0.30760877 2 46 Zn
0.98474820 0.16909970 0.30937223 2 47 Zn
0.98031196 0.66315781 0.30778601 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
0.31785902 0.50309489 0.39246767 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 -7.4927 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 -117981.1600 -117981.1496 -117981.2255 0.0640 -5.0737
Dipole moment in unit cell = 0.0000 0.0000 -5.2270 D
Electric field for dipole correction = 0.000000 0.000000 0.001445 Ry/Bohr/e
siesta: 2 -117982.8710 -117981.0411 -117981.1154 1.2048 -4.9370
Dipole moment in unit cell = 0.0000 0.0000 -7.3417 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: 3 -117981.1524 -117981.1507 -117981.2263 0.0565 -5.0902
Dipole moment in unit cell = 0.0000 0.0000 -7.3541 D
Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e
siesta: 4 -117981.1521 -117981.1506 -117981.2295 0.0566 -5.0890
Dipole moment in unit cell = 0.0000 0.0000 -7.3753 D
Electric field for dipole correction = 0.000000 0.000000 0.002039 Ry/Bohr/e
siesta: 5 -117981.1537 -117981.1488 -117981.2272 0.0465 -5.0818
Dipole moment in unit cell = 0.0000 0.0000 -7.4384 D
Electric field for dipole correction = 0.000000 0.000000 0.002056 Ry/Bohr/e
siesta: 6 -117981.1533 -117981.1473 -117981.2256 0.0405 -5.0736
Dipole moment in unit cell = 0.0000 0.0000 -7.3468 D
Electric field for dipole correction = 0.000000 0.000000 0.002031 Ry/Bohr/e
siesta: 7 -117981.1551 -117981.1447 -117981.2191 0.0317 -5.0756
Dipole moment in unit cell = 0.0000 0.0000 -7.2480 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 8 -117981.1547 -117981.1444 -117981.2201 0.0148 -5.0825
Dipole moment in unit cell = 0.0000 0.0000 -7.3503 D
Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e
siesta: 9 -117981.1544 -117981.1431 -117981.2204 0.0136 -5.0718
Dipole moment in unit cell = 0.0000 0.0000 -7.3366 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 10 -117981.1533 -117981.1433 -117981.2177 0.0072 -5.0737
Dipole moment in unit cell = 0.0000 0.0000 -7.3312 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 11 -117981.1519 -117981.1438 -117981.2192 0.0109 -5.0760
Dipole moment in unit cell = 0.0000 0.0000 -7.3259 D
Electric field for dipole correction = 0.000000 0.000000 0.002025 Ry/Bohr/e
siesta: 12 -117981.1516 -117981.1443 -117981.2200 0.0053 -5.0778
Dipole moment in unit cell = 0.0000 0.0000 -7.3290 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 13 -117981.1512 -117981.1448 -117981.2204 0.0046 -5.0788
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: 14 -117981.1510 -117981.1451 -117981.2208 0.0059 -5.0784
Dipole moment in unit cell = 0.0000 0.0000 -7.3487 D
Electric field for dipole correction = 0.000000 0.000000 0.002031 Ry/Bohr/e
siesta: 15 -117981.1507 -117981.1457 -117981.2213 0.0038 -5.0784
Dipole moment in unit cell = 0.0000 0.0000 -7.3577 D
Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: 16 -117981.1506 -117981.1460 -117981.2219 0.0023 -5.0784
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 -117981.1505 -117981.1471 -117981.2229 0.0026 -5.0788
Dipole moment in unit cell = 0.0000 0.0000 -7.3717 D
Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e
siesta: 18 -117981.1504 -117981.1475 -117981.2232 0.0017 -5.0792
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: 19 -117981.1504 -117981.1475 -117981.2233 0.0015 -5.0793
Dipole moment in unit cell = 0.0000 0.0000 -7.3707 D
Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e
siesta: 20 -117981.1503 -117981.1479 -117981.2238 0.0008 -5.0796
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: 21 -117981.1503 -117981.1481 -117981.2239 0.0007 -5.0795
Dipole moment in unit cell = 0.0000 0.0000 -7.3717 D
Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e
siesta: 22 -117981.1503 -117981.1481 -117981.2240 0.0007 -5.0795
Dipole moment in unit cell = 0.0000 0.0000 -7.3708 D
Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e
siesta: 23 -117981.1503 -117981.1486 -117981.2244 0.0005 -5.0798
Dipole moment in unit cell = 0.0000 0.0000 -7.3702 D
Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e
siesta: 24 -117981.1502 -117981.1486 -117981.2244 0.0005 -5.0798
Dipole moment in unit cell = 0.0000 0.0000 -7.3686 D
Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e
siesta: 25 -117981.1503 -117981.1490 -117981.2249 0.0006 -5.0796
Dipole moment in unit cell = 0.0000 0.0000 -7.3687 D
Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e
siesta: 26 -117981.1504 -117981.1493 -117981.2251 0.0005 -5.0795
Dipole moment in unit cell = 0.0000 0.0000 -7.3702 D
Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e
siesta: 27 -117981.1503 -117981.1495 -117981.2254 0.0004 -5.0794
Dipole moment in unit cell = 0.0000 0.0000 -7.3683 D
Electric field for dipole correction = 0.000000 0.000000 0.002037 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1498
siesta: Atomic forces (eV/Ang):
1 -0.141809 0.088496 -0.020518
2 0.027950 -0.061451 0.043370
3 0.058776 -0.026170 -0.023528
4 -0.087709 0.129001 0.018575
5 -0.082895 -0.010694 -0.022909
6 0.087131 0.123937 -0.003185
7 -0.025095 -0.045211 -0.034923
8 -0.013775 -0.039725 -0.040809
9 0.152819 0.086305 -0.014752
10 -0.012008 -0.062252 0.051444
11 0.009479 -0.254349 0.081007
12 0.003189 -0.216933 0.065325
13 -0.026170 -0.076135 0.106282
14 -0.002142 0.050501 0.001738
15 -0.019960 -0.099382 0.131888
16 -0.004497 0.054343 -0.000601
17 -0.001449 0.199106 -0.065900
18 0.002900 -0.129044 -0.059666
19 0.126021 -0.144076 0.011483
20 0.069287 -0.079790 0.030219
21 -0.107691 -0.136053 0.002397
22 -0.057097 -0.086319 0.025526
23 0.002942 -0.089701 -0.041740
24 -0.002690 -0.168644 -0.013031
25 -0.058245 0.073304 0.050171
26 0.005584 -0.025817 0.058110
27 0.055327 0.087373 0.051759
28 -0.006829 -0.038446 0.042354
29 0.001274 0.063012 -0.147575
30 -0.005158 0.018399 -0.019596
31 0.018244 0.035028 0.009440
32 -0.102722 0.001733 -0.065141
33 -0.037845 0.042430 0.001736
34 0.063540 0.018016 -0.073152
35 0.020575 0.030403 0.014737
36 0.011653 0.047422 -0.023178
37 0.004514 -0.011370 0.009290
38 0.003850 0.034652 0.029088
39 -0.078415 0.000790 -0.024464
40 0.003048 0.003024 0.006589
41 0.090302 -0.004259 -0.036341
42 0.001175 0.000637 -0.009278
43 -0.034957 0.111466 0.012978
44 0.049429 0.034049 0.002242
45 -0.008959 -0.018760 0.231291
46 0.005690 0.078066 -0.066679
47 0.036665 0.068531 -0.007585
48 -0.028940 0.030859 0.014262
49 0.000362 -0.002345 0.653191
50 0.000022 -0.062634 0.228864
51 0.022946 -0.003082 0.153780
52 0.073878 -0.054381 0.356846
53 -0.023078 -0.004819 0.165387
54 -0.072610 -0.059710 0.356374
55 -0.049358 0.100312 0.546192
56 0.012630 -0.026430 0.167410
57 0.043191 0.104096 0.494450
58 -0.014663 -0.037060 0.120464
59 -0.000837 0.055299 0.038882
60 -0.000354 0.029192 0.150650
61 -0.010742 0.028147 0.146176
62 -0.006153 -0.064655 -0.025009
63 0.104178 -0.002569 0.054414
64 0.019043 -0.004733 -0.003241
65 -0.084702 -0.005832 0.063936
66 -0.005406 -0.003006 0.004441
67 0.000628 -0.019748 -0.139151
68 -0.000455 0.061083 -0.150470
69 -0.063771 -0.075980 -0.099528
70 -0.022121 0.057802 -0.062135
71 0.066682 -0.072940 -0.101212
72 0.025256 0.064538 -0.065924
73 0.001672 -0.000252 -0.052719
74 -0.000654 0.017209 -0.014631
75 -0.009779 0.004278 -0.026876
76 -0.002197 0.012528 0.007672
77 0.012519 0.003780 -0.030478
78 0.007780 0.010129 -0.001041
79 0.000059 0.004813 0.031775
80 0.000233 -0.013336 0.015705
81 0.009900 0.015857 -0.006265
82 0.006206 -0.013823 0.015932
83 -0.007199 0.015479 -0.000852
84 -0.004946 -0.016280 0.022804
85 -0.007448 0.035433 0.099418
86 -0.004287 0.039120 0.076614
87 -0.001850 0.034398 0.084989
88 -0.003555 0.042401 0.077103
89 0.007176 0.033727 0.106682
90 0.004864 0.038513 0.082390
91 -0.009906 -0.025583 -0.105429
92 -0.001547 -0.013514 -0.110148
93 0.000444 -0.027896 -0.100481
94 0.000953 -0.007975 -0.105671
95 0.008545 -0.028071 -0.113163
96 0.000071 -0.008266 -0.106853
97 0.000195 0.023793 0.157089
98 0.000985 0.019694 0.160699
99 0.001730 0.022883 0.153309
100 0.001620 0.020759 0.159660
101 -0.001390 0.021727 0.152939
102 -0.000926 0.020142 0.160058
103 0.002109 -0.015326 0.014133
104 0.002145 -0.021252 0.015469
105 -0.003227 -0.015043 0.015918
106 -0.001550 -0.019080 0.014595
107 0.001485 -0.013991 0.017064
108 0.000584 -0.018297 0.018282
109 0.001788 -0.170088 -0.168879
110 0.000915 -0.169154 -0.172376
111 -0.001791 -0.169099 -0.169221
112 -0.000916 -0.168533 -0.171968
113 -0.001062 -0.168202 -0.168578
114 -0.000928 -0.170316 -0.171568
115 -0.001918 0.067784 -0.202246
116 -0.002058 0.071523 -0.203574
117 0.001122 0.067395 -0.201001
118 0.000155 0.069754 -0.204495
119 0.000492 0.065678 -0.205119
120 0.000031 0.070883 -0.203399
121 -0.000640 0.067570 -0.341912
122 -0.000468 0.066195 -0.338784
123 0.000021 0.068542 -0.336899
124 0.000266 0.067100 -0.335701
125 0.000480 0.066956 -0.349815
126 0.000381 0.064865 -0.350114
127 -0.000091 -0.029916 -0.205486
128 -0.000020 -0.030593 -0.207726
129 0.000040 -0.030791 -0.210441
130 -0.000042 -0.031097 -0.209904
131 0.000064 -0.028791 -0.197182
132 -0.000008 -0.028973 -0.196116
133 -0.005064 -0.005307 -0.163201
----------------------------------------
Tot -0.019560 -0.521089 -1.456471
----------------------------------------
Max 0.653191
Res 0.103047 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.254349 constrained
Stress-tensor-Voigt (kbar): -19.42 -18.94 -9.63 0.01 -0.33 0.01
(Free)E + p*V (eV/cell) -117928.2979
Target enthalpy (eV/cell) -117981.2256
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 1.731 1.741 1.732 -0.094 -0.083 -0.099
0.007 0.004 0.004 0.006 0.008
2 6.752 1.846 -0.027 1.664 1.903 1.626 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.739 1.847 -0.026 1.641 1.894 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.636 1.866 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 1.641 1.895 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.749 1.865 -0.033 1.635 1.864 1.668 -0.077 -0.132 -0.073
0.006 0.007 0.006 0.007 0.006
7 6.754 1.846 -0.027 1.625 1.918 1.656 -0.076 -0.141 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.736 1.847 -0.025 1.634 1.887 1.650 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.753 1.815 -0.019 1.732 1.742 1.732 -0.094 -0.084 -0.099
0.007 0.004 0.004 0.006 0.008
10 6.752 1.846 -0.027 1.664 1.903 1.626 -0.079 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.865 -0.033 1.661 1.873 1.633 -0.070 -0.133 -0.079
0.006 0.006 0.006 0.007 0.007
12 6.757 1.819 -0.022 1.735 1.739 1.736 -0.103 -0.084 -0.093
0.008 0.007 0.004 0.004 0.006
25 6.796 1.859 -0.040 1.759 1.743 1.748 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.751 1.756 1.746 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
27 6.797 1.859 -0.041 1.759 1.743 1.749 -0.101 -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 1.746 -0.100 -0.108 -0.099
0.006 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.786 1.745 1.770 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.755 1.739 1.757 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.795 1.859 -0.040 1.750 1.754 1.744 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.825 1.860 -0.046 1.775 1.741 1.776 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.794 1.859 -0.040 1.750 1.753 1.744 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.825 1.860 -0.045 1.775 1.742 1.776 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.794 1.860 -0.041 1.748 1.747 1.752 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.791 1.859 -0.040 1.742 1.755 1.745 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.105 -0.102
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 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -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 6.828 1.854 -0.042 1.771 1.759 1.768 -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 6.812 1.856 -0.041 1.757 1.757 1.760 -0.101 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.826 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 6.812 1.856 -0.041 1.758 1.756 1.761 -0.101 -0.107 -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 6.829 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
60 6.828 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 1.766 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 0.364 0.221 1.970 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
14 11.138 0.311 0.258 1.954 1.973 1.964 1.973 1.953 0.010
0.009 0.011 0.009 0.011 0.232 0.237 0.235
15 11.159 0.361 0.222 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.232 0.230 0.214
16 11.137 0.310 0.258 1.954 1.973 1.963 1.973 1.952 0.010
0.009 0.011 0.009 0.011 0.231 0.237 0.235
17 11.146 0.297 0.295 1.979 1.967 1.969 1.982 1.967 0.006
0.008 0.008 0.006 0.004 0.223 0.232 0.202
18 11.144 0.341 0.235 1.957 1.982 1.968 1.976 1.967 0.009
0.006 0.010 0.008 0.009 0.203 0.231 0.242
19 11.147 0.323 0.249 1.952 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
20 11.151 0.293 0.301 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.221
21 11.146 0.322 0.250 1.951 1.974 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
22 11.150 0.292 0.302 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.221
23 11.131 0.321 0.248 1.954 1.974 1.959 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
24 11.164 0.328 0.250 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 0.209 1.976 1.979 1.975 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.177 0.362 0.221 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.007 0.232 0.224 0.230
39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
40 11.189 0.374 0.217 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.171 0.339 0.233 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
42 11.189 0.373 0.217 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 0.384 0.211 1.974 1.978 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.345 0.235 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.179 0.342 0.235 1.975 1.979 1.972 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.237
46 11.172 0.341 0.233 1.976 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.195 0.384 0.211 1.974 1.978 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.184 0.346 0.234 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.233
62 11.173 0.327 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.232
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 11.162 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 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 11.163 0.320 0.242 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.005 0.230 0.228 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 0.230 0.228 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 11.178 0.346 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 11.178 0.346 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 0.231
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 0.320 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 11.170 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 0.229 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 0.229 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 2.063 0.523 0.034 0.207 0.232 0.210 0.115 0.072 0.113
0.138 0.101 0.073 0.104 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 15. Mean atomic displacement = 0.0167
* Maximum dynamic memory allocated = 383 MB
siesta: ==============================
Begin CG move = 43
==============================
outcoor: Atomic coordinates (fractional):
0.46538590 0.42729651 0.38054903 1 1 O
0.48564688 0.91386225 0.37626175 1 2 O
0.98787090 0.17016477 0.37570175 1 3 O
0.98290218 0.67202954 0.37966627 1 4 O
0.64776312 0.17013230 0.37575253 1 5 O
0.65232721 0.67207553 0.37972607 1 6 O
0.81790841 0.42310064 0.37845309 1 7 O
0.81770188 0.92283522 0.37436945 1 8 O
0.17007545 0.42736616 0.38066442 1 9 O
0.14981834 0.91379031 0.37632929 1 10 O
0.31757793 0.15753685 0.37955752 1 11 O
0.31776971 0.64880984 0.38023901 1 12 O
0.65126211 0.33849502 0.36908119 2 13 Zn
0.65323498 0.83557146 0.36618599 2 14 Zn
0.98458958 0.33855412 0.36919609 2 15 Zn
0.98220622 0.83559075 0.36634055 2 16 Zn
0.31773181 0.30814507 0.36163361 2 17 Zn
0.31768909 0.83431407 0.36793404 2 18 Zn
0.48476317 0.07908289 0.36655264 2 19 Zn
0.50525336 0.59755720 0.36099191 2 20 Zn
0.15067581 0.07878209 0.36653852 2 21 Zn
0.13019041 0.59753386 0.36101517 2 22 Zn
0.81777509 0.08992580 0.36555423 2 23 Zn
0.81760702 0.58924524 0.36815358 2 24 Zn
0.64885851 0.33467121 0.32515429 1 25 O
0.65091923 0.82784734 0.32273616 1 26 O
0.98677855 0.33558327 0.32529802 1 27 O
0.98458287 0.82784725 0.32284948 1 28 O
0.31769777 0.32887786 0.32178830 1 29 O
0.31769855 0.82838662 0.32474699 1 30 O
0.48365917 0.08201041 0.32258192 1 31 O
0.48365902 0.58193229 0.32078402 1 32 O
0.15167903 0.08214011 0.32259667 1 33 O
0.15198387 0.58178225 0.32082060 1 34 O
0.81780154 0.08382724 0.32205643 1 35 O
0.81766371 0.58122937 0.32392201 1 36 O
0.81757891 0.41301535 0.31058027 2 37 Zn
0.81781429 0.91399807 0.30960759 2 38 Zn
0.15013091 0.41244502 0.30894806 2 39 Zn
0.15122177 0.91307659 0.30978294 2 40 Zn
0.48536032 0.41235145 0.30900468 2 41 Zn
0.48411583 0.91301021 0.30979764 2 42 Zn
0.65019595 0.16986185 0.30934701 2 43 Zn
0.65619688 0.66313269 0.30765904 2 44 Zn
0.31771440 0.16069862 0.30721582 2 45 Zn
0.31770758 0.66953827 0.30754825 2 46 Zn
0.98514380 0.17084334 0.30944446 2 47 Zn
0.97950337 0.66322576 0.30770626 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
0.31789486 0.50183044 0.39208185 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 -7.3437 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 -117981.1802 -117981.2061 -117981.2819 0.0257 -5.0925
Dipole moment in unit cell = 0.0000 0.0000 -8.8193 D
Electric field for dipole correction = 0.000000 0.000000 0.002438 Ry/Bohr/e
siesta: 2 -117981.4506 -117981.1221 -117981.1967 0.5173 -4.7347
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: 3 -117981.1775 -117981.2020 -117981.2952 0.0234 -5.0730
Dipole moment in unit cell = 0.0000 0.0000 -7.4642 D
Electric field for dipole correction = 0.000000 0.000000 0.002063 Ry/Bohr/e
siesta: 4 -117981.1768 -117981.2011 -117981.2741 0.0228 -5.0709
Dipole moment in unit cell = 0.0000 0.0000 -7.3561 D
Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e
siesta: 5 -117981.1728 -117981.1970 -117981.2702 0.0189 -5.0754
Dipole moment in unit cell = 0.0000 0.0000 -7.3433 D
Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e
siesta: 6 -117981.1724 -117981.1943 -117981.2705 0.0168 -5.0754
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: 7 -117981.1733 -117981.1816 -117981.2580 0.0129 -5.0709
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: 8 -117981.1728 -117981.1790 -117981.2545 0.0063 -5.0777
Dipole moment in unit cell = 0.0000 0.0000 -7.3156 D
Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e
siesta: 9 -117981.1734 -117981.1749 -117981.2505 0.0043 -5.0776
Dipole moment in unit cell = 0.0000 0.0000 -7.3393 D
Electric field for dipole correction = 0.000000 0.000000 0.002029 Ry/Bohr/e
siesta: 10 -117981.1729 -117981.1733 -117981.2484 0.0029 -5.0755
Dipole moment in unit cell = 0.0000 0.0000 -7.3529 D
Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e
siesta: 11 -117981.1726 -117981.1714 -117981.2465 0.0020 -5.0759
Dipole moment in unit cell = 0.0000 0.0000 -7.3597 D
Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: 12 -117981.1724 -117981.1713 -117981.2462 0.0016 -5.0761
Dipole moment in unit cell = 0.0000 0.0000 -7.3608 D
Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e
siesta: 13 -117981.1722 -117981.1711 -117981.2462 0.0023 -5.0766
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: 14 -117981.1722 -117981.1711 -117981.2462 0.0014 -5.0778
Dipole moment in unit cell = 0.0000 0.0000 -7.3537 D
Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e
siesta: 15 -117981.1722 -117981.1712 -117981.2464 0.0015 -5.0784
Dipole moment in unit cell = 0.0000 0.0000 -7.3537 D
Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e
siesta: 16 -117981.1723 -117981.1712 -117981.2465 0.0005 -5.0784
Dipole moment in unit cell = 0.0000 0.0000 -7.3542 D
Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1713
siesta: Atomic forces (eV/Ang):
1 -0.047895 0.013020 -0.037164
2 -0.095125 -0.183974 0.072873
3 -0.017866 -0.036313 0.012293
4 0.008404 0.014792 -0.043623
5 0.011254 -0.021271 0.006699
6 0.003027 0.027533 -0.063806
7 -0.023450 -0.146908 -0.010294
8 -0.009868 -0.002086 -0.017052
9 0.075496 0.022404 -0.044256
10 0.102433 -0.190939 0.080053
11 0.014045 0.105106 -0.131837
12 -0.001727 0.112062 0.020998
13 0.032977 -0.015676 0.154516
14 -0.000582 0.034719 -0.017737
15 -0.066281 -0.015473 0.133183
16 -0.010842 0.035326 -0.020238
17 -0.009176 -0.072169 0.302097
18 0.009029 -0.148161 0.016815
19 -0.006441 0.164374 0.022700
20 0.178486 0.030533 -0.012229
21 0.007055 0.220507 0.009244
22 -0.175206 0.018445 -0.005717
23 -0.012082 -0.030255 0.050023
24 0.001890 -0.094049 -0.010923
25 -0.034287 0.088902 0.077357
26 -0.009257 0.024826 0.033205
27 0.028346 0.061112 0.063044
28 0.010658 0.033501 0.029381
29 0.000449 0.050673 -0.175099
30 -0.005413 0.040843 -0.030721
31 0.074422 0.015769 -0.000864
32 0.020127 0.040990 0.049858
33 -0.080408 0.017818 -0.007922
34 -0.025476 0.058960 0.053450
35 0.003249 0.059714 -0.033600
36 0.007809 0.009783 -0.006989
37 0.024327 0.012935 0.031905
38 0.004495 0.021975 0.013986
39 -0.025607 0.007962 -0.079707
40 -0.022172 0.012177 -0.017574
41 0.032596 0.022989 -0.093778
42 0.022005 0.014826 -0.026887
43 0.024173 -0.025437 -0.022630
44 0.030489 0.027741 -0.032187
45 -0.005825 -0.010517 0.267138
46 0.001372 0.093438 -0.080885
47 -0.000564 -0.152218 -0.020225
48 -0.016658 0.010722 0.028255
49 0.001035 -0.005494 0.665415
50 0.000413 -0.064508 0.243414
51 0.012549 -0.015763 0.149672
52 0.073399 -0.053554 0.378688
53 -0.012886 -0.017990 0.162338
54 -0.072399 -0.059137 0.376842
55 -0.052459 0.115518 0.571770
56 0.026048 -0.024881 0.170814
57 0.047126 0.120982 0.516075
58 -0.026131 -0.034620 0.088616
59 -0.001712 0.049756 0.000689
60 -0.001766 0.041027 0.102593
61 -0.012568 0.028100 0.162674
62 -0.010421 -0.058790 -0.035264
63 0.112270 -0.005261 0.057763
64 0.015901 -0.005476 0.013024
65 -0.091152 -0.009613 0.066124
66 0.002566 -0.006059 0.016734
67 0.001057 -0.009011 -0.129973
68 -0.000320 0.055906 -0.146575
69 -0.051887 -0.075322 -0.109223
70 -0.021718 0.062384 -0.060311
71 0.054372 -0.074007 -0.110158
72 0.024712 0.064214 -0.062055
73 0.002055 0.000269 -0.053955
74 -0.000005 0.016021 -0.014288
75 -0.010079 0.004545 -0.027816
76 -0.000858 0.012852 0.003515
77 0.012455 0.004204 -0.031088
78 0.005817 0.010725 -0.004207
79 -0.000137 0.003014 0.028854
80 0.000085 -0.011888 0.012182
81 0.007843 0.016374 -0.008165
82 0.005886 -0.014103 0.014592
83 -0.004962 0.016183 -0.003285
84 -0.004468 -0.015929 0.020486
85 -0.007550 0.035924 0.100382
86 -0.003375 0.038937 0.076963
87 -0.001684 0.035094 0.085083
88 -0.003203 0.042231 0.079688
89 0.007109 0.034319 0.108136
90 0.003609 0.038482 0.083832
91 -0.009604 -0.025414 -0.103497
92 -0.000838 -0.014186 -0.109114
93 0.000240 -0.028628 -0.100591
94 0.000644 -0.008153 -0.104683
95 0.008447 -0.027657 -0.111034
96 -0.000325 -0.008940 -0.105717
97 0.000147 0.023648 0.156702
98 0.000899 0.019723 0.159845
99 0.001733 0.022834 0.152944
100 0.001373 0.020795 0.159355
101 -0.001369 0.021634 0.152486
102 -0.000648 0.020152 0.159610
103 0.002172 -0.015089 0.013586
104 0.002220 -0.021152 0.015123
105 -0.003195 -0.015032 0.015234
106 -0.001499 -0.018910 0.014076
107 0.001398 -0.013932 0.016535
108 0.000438 -0.018133 0.017874
109 0.001806 -0.170218 -0.168740
110 0.000807 -0.169295 -0.172044
111 -0.001771 -0.169194 -0.169112
112 -0.000752 -0.168643 -0.171709
113 -0.001099 -0.168279 -0.168414
114 -0.000982 -0.170452 -0.171522
115 -0.001880 0.067863 -0.202122
116 -0.002018 0.071528 -0.203539
117 0.001041 0.067481 -0.200830
118 0.000073 0.069742 -0.204381
119 0.000537 0.065805 -0.204984
120 0.000078 0.070800 -0.203167
121 -0.000642 0.067546 -0.342042
122 -0.000438 0.066216 -0.338942
123 0.000026 0.068523 -0.336999
124 0.000288 0.067123 -0.335827
125 0.000476 0.066942 -0.349948
126 0.000345 0.064903 -0.350264
127 -0.000094 -0.029902 -0.205335
128 -0.000016 -0.030573 -0.207570
129 0.000041 -0.030770 -0.210287
130 -0.000040 -0.031072 -0.209752
131 0.000067 -0.028772 -0.197030
132 -0.000013 -0.028949 -0.195960
133 -0.018598 -0.207400 -0.015246
----------------------------------------
Tot 0.030443 -0.008801 -1.091305
----------------------------------------
Max 0.665415
Res 0.104799 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.302097 constrained
Stress-tensor-Voigt (kbar): -19.39 -19.10 -9.53 -0.01 -0.35 0.01
(Free)E + p*V (eV/cell) -117928.2848
Target enthalpy (eV/cell) -117981.2465
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 1.734 1.744 1.735 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.754 1.846 -0.027 1.663 1.907 1.627 -0.078 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
3 6.739 1.846 -0.026 1.643 1.894 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.748 1.865 -0.033 1.634 1.864 1.669 -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 6.747 1.866 -0.033 1.634 1.862 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.755 1.846 -0.027 1.625 1.922 1.656 -0.075 -0.142 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.738 1.846 -0.025 1.634 1.887 1.652 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.756 1.815 -0.020 1.734 1.744 1.734 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
10 6.755 1.846 -0.027 1.663 1.907 1.627 -0.078 -0.139 -0.074
0.007 0.006 0.004 0.006 0.007
11 6.737 1.868 -0.033 1.660 1.865 1.626 -0.071 -0.131 -0.077
0.006 0.006 0.006 0.007 0.006
12 6.766 1.821 -0.023 1.747 1.741 1.736 -0.107 -0.084 -0.093
0.009 0.007 0.004 0.004 0.006
25 6.797 1.859 -0.041 1.758 1.745 1.748 -0.101 -0.106 -0.098
0.007 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 0.005 0.008 0.007
27 6.797 1.859 -0.041 1.759 1.744 1.748 -0.101 -0.106 -0.098
0.007 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.749 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 -0.047 1.788 1.744 1.772 -0.111 -0.101 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.040 1.757 1.740 1.758 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.793 1.859 -0.040 1.749 1.754 1.743 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.824 1.860 -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 6.792 1.859 -0.040 1.748 1.753 1.744 -0.099 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.825 1.860 -0.045 1.774 1.742 1.776 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.793 1.860 -0.040 1.746 1.746 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.793 1.859 -0.040 1.743 1.755 1.745 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 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 6.828 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
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 1.767 -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 1.760 -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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -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 6.830 1.856 -0.044 1.770 1.761 1.769 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
60 6.829 1.855 -0.043 1.768 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 1.749 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 11.158 0.363 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.137 0.308 0.259 1.954 1.972 1.964 1.973 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.157 0.362 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.214
16 11.135 0.307 0.260 1.954 1.972 1.964 1.973 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.150 0.306 0.291 1.979 1.968 1.968 1.982 1.969 0.006
0.008 0.009 0.006 0.004 0.224 0.230 0.201
18 11.145 0.342 0.234 1.958 1.982 1.968 1.976 1.968 0.008
0.006 0.010 0.008 0.009 0.202 0.231 0.242
19 11.147 0.322 0.251 1.951 1.973 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
20 11.154 0.296 0.299 1.971 1.977 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.221
21 11.146 0.321 0.251 1.951 1.973 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
22 11.153 0.296 0.299 1.971 1.977 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.221
23 11.132 0.322 0.247 1.955 1.974 1.959 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
24 11.164 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 0.237 0.236
37 11.203 0.389 0.210 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.233 0.226 0.235
38 11.178 0.365 0.219 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.232 0.223 0.229
39 11.168 0.333 0.237 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.191 0.377 0.215 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
42 11.190 0.376 0.215 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.230
43 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.344 0.236 1.976 1.979 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 0.338 0.238 1.975 1.979 1.972 1.977 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.198 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.183 0.342 0.236 1.976 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 11.166 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.173 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 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 11.162 0.319 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
65 11.168 0.326 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.162 0.319 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 0.230 0.228 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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.346 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 0.231
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 0.320 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 11.170 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 0.229 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 0.510 0.035 0.206 0.232 0.209 0.112 0.073 0.113
0.138 0.102 0.072 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 385 MB
siesta: ==============================
Begin CG move = 44
==============================
outcoor: Atomic coordinates (fractional):
0.46546094 0.42750085 0.38061554 1 1 O
0.48555843 0.91412479 0.37625544 1 2 O
0.98772029 0.17029791 0.37574806 1 3 O
0.98291783 0.67203839 0.37963887 1 4 O
0.64792519 0.17024358 0.37579597 1 5 O
0.65232294 0.67210685 0.37970295 1 6 O
0.81792303 0.42306850 0.37845048 1 7 O
0.81770911 0.92288696 0.37439340 1 8 O
0.17001186 0.42757560 0.38071987 1 9 O
0.14989789 0.91404913 0.37631988 1 10 O
0.31757783 0.15805162 0.37948168 1 11 O
0.31776221 0.64930874 0.38028888 1 12 O
0.65134408 0.33855777 0.36901750 2 13 Zn
0.65316127 0.83567782 0.36617804 2 14 Zn
0.98453280 0.33864160 0.36911807 2 15 Zn
0.98228039 0.83568969 0.36633011 2 16 Zn
0.31772614 0.30846321 0.36175514 2 17 Zn
0.31769245 0.83454117 0.36796888 2 18 Zn
0.48468084 0.07954872 0.36653388 2 19 Zn
0.50525613 0.59768380 0.36101724 2 20 Zn
0.15073827 0.07925819 0.36652028 2 21 Zn
0.13019767 0.59765302 0.36104292 2 22 Zn
0.81777435 0.09000499 0.36559844 2 23 Zn
0.81760573 0.58931422 0.36814541 2 24 Zn
0.64887327 0.33450361 0.32511769 1 25 O
0.65086771 0.82790318 0.32272013 1 26 O
0.98674290 0.33536355 0.32525173 1 27 O
0.98463185 0.82794019 0.32284019 1 28 O
0.31769416 0.32889721 0.32184678 1 29 O
0.31769972 0.82841014 0.32474742 1 30 O
0.48370681 0.08196735 0.32257319 1 31 O
0.48374836 0.58192816 0.32084485 1 32 O
0.15165978 0.08208345 0.32258762 1 33 O
0.15194113 0.58176983 0.32088596 1 34 O
0.81777145 0.08368637 0.32206437 1 35 O
0.81763698 0.58122727 0.32391369 1 36 O
0.81758890 0.41302671 0.31058495 2 37 Zn
0.81780512 0.91391169 0.30959960 2 38 Zn
0.15020810 0.41242774 0.30893999 2 39 Zn
0.15124641 0.91307756 0.30977066 2 40 Zn
0.48527297 0.41234976 0.30899665 2 41 Zn
0.48409091 0.91301814 0.30978711 2 42 Zn
0.65027559 0.16951345 0.30932525 2 43 Zn
0.65598836 0.66312081 0.30765446 2 44 Zn
0.31772481 0.16077828 0.30723717 2 45 Zn
0.31770808 0.66952605 0.30756066 2 46 Zn
0.98506268 0.17048578 0.30942965 2 47 Zn
0.97966919 0.66321183 0.30772262 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
0.31788751 0.50208973 0.39216097 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)
Dipole moment in unit cell = 0.0000 0.0000 -7.3527 D
Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1730 -117981.1640 -117981.2391 0.0048 -5.0763
Dipole moment in unit cell = 0.0000 0.0000 -7.2516 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 2 -117981.1815 -117981.1729 -117981.2484 0.0349 -5.1001
Dipole moment in unit cell = 0.0000 0.0000 -7.3457 D
Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e
siesta: 3 -117981.1730 -117981.1650 -117981.2414 0.0041 -5.0789
Dipole moment in unit cell = 0.0000 0.0000 -7.3484 D
Electric field for dipole correction = 0.000000 0.000000 0.002031 Ry/Bohr/e
siesta: 4 -117981.1731 -117981.1655 -117981.2410 0.0038 -5.0790
Dipole moment in unit cell = 0.0000 0.0000 -7.3624 D
Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e
siesta: 5 -117981.1733 -117981.1667 -117981.2421 0.0030 -5.0782
Dipole moment in unit cell = 0.0000 0.0000 -7.3527 D
Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e
siesta: 6 -117981.1731 -117981.1693 -117981.2442 0.0020 -5.0793
Dipole moment in unit cell = 0.0000 0.0000 -7.3518 D
Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e
siesta: 7 -117981.1729 -117981.1707 -117981.2459 0.0012 -5.0793
Dipole moment in unit cell = 0.0000 0.0000 -7.3608 D
Electric field for dipole correction = 0.000000 0.000000 0.002035 Ry/Bohr/e
siesta: 8 -117981.1730 -117981.1711 -117981.2465 0.0010 -5.0783
Dipole moment in unit cell = 0.0000 0.0000 -7.3569 D
Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e
siesta: 9 -117981.1729 -117981.1717 -117981.2470 0.0008 -5.0786
Dipole moment in unit cell = 0.0000 0.0000 -7.3587 D
Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: 10 -117981.1729 -117981.1720 -117981.2473 0.0007 -5.0783
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: 11 -117981.1730 -117981.1724 -117981.2477 0.0004 -5.0785
Dipole moment in unit cell = 0.0000 0.0000 -7.3523 D
Electric field for dipole correction = 0.000000 0.000000 0.002032 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1726
siesta: Atomic forces (eV/Ang):
1 -0.068816 0.029077 -0.034149
2 -0.069884 -0.160825 0.067276
3 -0.004336 -0.034766 0.008344
4 -0.011032 0.036666 -0.030899
5 -0.006753 -0.019932 0.002855
6 0.020277 0.046514 -0.051350
7 -0.023883 -0.127664 -0.012214
8 -0.010811 -0.010259 -0.020885
9 0.092766 0.037091 -0.038487
10 0.078842 -0.166303 0.074657
11 0.013211 0.043318 -0.089837
12 -0.001131 0.049405 0.030012
13 0.022620 -0.027854 0.148270
14 0.000581 0.037028 -0.011628
15 -0.059659 -0.034325 0.161085
16 -0.009326 0.041991 -0.018693
17 -0.007628 -0.000270 0.208984
18 0.007591 -0.143729 0.002340
19 0.019318 0.070360 0.027479
20 0.159930 0.006678 -0.004475
21 -0.018357 0.123212 0.015365
22 -0.151257 -0.002280 0.004109
23 -0.006724 -0.042601 0.027584
24 0.002342 -0.108841 -0.012201
25 -0.039258 0.088336 0.072869
26 -0.006321 0.014411 0.038599
27 0.034223 0.070186 0.061901
28 0.007021 0.018536 0.032303
29 0.000554 0.053935 -0.170838
30 -0.005395 0.035255 -0.029436
31 0.063072 0.019850 0.001558
32 -0.004909 0.032566 0.028402
33 -0.071649 0.022760 -0.005790
34 -0.006523 0.050151 0.029604
35 0.005926 0.053260 -0.024587
36 0.008627 0.017576 -0.010833
37 0.021524 0.007403 0.023983
38 0.002567 0.022238 0.015778
39 -0.035517 0.007584 -0.067602
40 -0.017236 0.010676 -0.014684
41 0.046099 0.016452 -0.080737
42 0.017470 0.011609 -0.024408
43 0.010915 0.027195 -0.014092
44 0.031883 0.027544 -0.025065
45 -0.006907 -0.009478 0.262531
46 0.002268 0.090738 -0.076937
47 -0.000329 -0.096356 -0.017711
48 -0.018783 0.013257 0.024005
49 0.001017 -0.004300 0.663989
50 0.000349 -0.064689 0.240135
51 0.015643 -0.012374 0.151692
52 0.073557 -0.054477 0.374419
53 -0.016096 -0.014609 0.164031
54 -0.072516 -0.059944 0.372793
55 -0.052516 0.112773 0.566759
56 0.022983 -0.025474 0.170654
57 0.046981 0.118019 0.511796
58 -0.023334 -0.035442 0.095530
59 -0.001522 0.051257 0.007858
60 -0.001693 0.037501 0.113043
61 -0.012157 0.028062 0.159486
62 -0.009575 -0.059897 -0.033716
63 0.110818 -0.004895 0.057019
64 0.016890 -0.005182 0.009532
65 -0.090048 -0.008994 0.065618
66 0.000626 -0.005322 0.014018
67 0.000985 -0.011620 -0.132011
68 -0.000294 0.057255 -0.147658
69 -0.054593 -0.075734 -0.108049
70 -0.022056 0.061753 -0.060906
71 0.057157 -0.073994 -0.109069
72 0.025026 0.064585 -0.063094
73 0.001965 -0.000109 -0.053515
74 -0.000137 0.016248 -0.014210
75 -0.010044 0.004453 -0.027341
76 -0.001623 0.012772 0.005018
77 0.012487 0.004050 -0.030697
78 0.006726 0.010601 -0.002852
79 -0.000076 0.003838 0.029976
80 0.000097 -0.012368 0.013306
81 0.008526 0.016351 -0.007790
82 0.006220 -0.014079 0.015190
83 -0.005665 0.016108 -0.002788
84 -0.004815 -0.016027 0.021279
85 -0.007602 0.035911 0.100149
86 -0.003595 0.038882 0.076659
87 -0.001722 0.035042 0.084829
88 -0.003276 0.042253 0.078710
89 0.007196 0.034287 0.107802
90 0.003903 0.038400 0.083335
91 -0.009729 -0.025445 -0.104139
92 -0.000957 -0.014014 -0.109540
93 0.000282 -0.028530 -0.100642
94 0.000704 -0.008118 -0.105052
95 0.008532 -0.027736 -0.111712
96 -0.000266 -0.008766 -0.106172
97 0.000159 0.023625 0.156843
98 0.000918 0.019748 0.160120
99 0.001763 0.022803 0.153094
100 0.001463 0.020861 0.159453
101 -0.001407 0.021607 0.152673
102 -0.000749 0.020243 0.159763
103 0.002163 -0.015164 0.013770
104 0.002188 -0.021167 0.015301
105 -0.003230 -0.015052 0.015427
106 -0.001491 -0.018984 0.014297
107 0.001441 -0.013965 0.016686
108 0.000447 -0.018187 0.018072
109 0.001808 -0.170164 -0.168857
110 0.000834 -0.169261 -0.172184
111 -0.001779 -0.169149 -0.169223
112 -0.000789 -0.168613 -0.171827
113 -0.001090 -0.168233 -0.168513
114 -0.000973 -0.170416 -0.171574
115 -0.001897 0.067858 -0.202178
116 -0.002034 0.071516 -0.203610
117 0.001064 0.067473 -0.200895
118 0.000095 0.069729 -0.204471
119 0.000532 0.065792 -0.205042
120 0.000070 0.070813 -0.203293
121 -0.000651 0.067562 -0.341877
122 -0.000438 0.066230 -0.338755
123 0.000031 0.068537 -0.336848
124 0.000289 0.067132 -0.335662
125 0.000474 0.066946 -0.349788
126 0.000346 0.064917 -0.350075
127 -0.000093 -0.029929 -0.205532
128 -0.000014 -0.030600 -0.207768
129 0.000041 -0.030799 -0.210487
130 -0.000040 -0.031100 -0.209953
131 0.000066 -0.028801 -0.197227
132 -0.000014 -0.028977 -0.196159
133 -0.015010 -0.168093 -0.047272
----------------------------------------
Tot 0.014456 -0.107619 -1.127546
----------------------------------------
Max 0.663989
Res 0.101984 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.262531 constrained
Stress-tensor-Voigt (kbar): -19.39 -19.06 -9.57 0.00 -0.34 0.01
(Free)E + p*V (eV/cell) -117928.2885
Target enthalpy (eV/cell) -117981.2479
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 1.733 1.743 1.734 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.754 1.846 -0.027 1.663 1.906 1.626 -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 1.894 1.642 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.634 1.864 1.669 -0.077 -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 6.748 1.865 -0.033 1.634 1.862 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.755 1.846 -0.027 1.625 1.921 1.656 -0.076 -0.142 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.737 1.847 -0.025 1.634 1.887 1.652 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.755 1.815 -0.020 1.733 1.743 1.734 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
10 6.754 1.846 -0.027 1.663 1.906 1.627 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.007
11 6.740 1.867 -0.033 1.660 1.866 1.627 -0.071 -0.131 -0.077
0.006 0.006 0.006 0.007 0.006
12 6.764 1.820 -0.023 1.745 1.740 1.736 -0.107 -0.084 -0.093
0.008 0.007 0.004 0.004 0.006
25 6.797 1.859 -0.041 1.759 1.744 1.748 -0.101 -0.106 -0.098
0.007 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 0.005 0.008 0.007
27 6.797 1.859 -0.041 1.759 1.744 1.748 -0.101 -0.106 -0.098
0.007 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.750 1.756 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 1.788 1.744 1.772 -0.111 -0.102 -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 0.006
31 6.793 1.859 -0.040 1.749 1.754 1.743 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.824 1.860 -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 6.793 1.859 -0.040 1.749 1.753 1.744 -0.100 -0.107 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.825 1.860 -0.045 1.774 1.742 1.776 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.793 1.860 -0.040 1.746 1.746 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.792 1.859 -0.040 1.743 1.755 1.745 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -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 1.759 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 1.752 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 1.767 -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 1.760 -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 1.761 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 1.757 1.756 1.761 -0.101 -0.107 -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 6.829 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
60 6.829 1.855 -0.043 1.768 1.762 1.770 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 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 1.749 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 11.159 0.363 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.137 0.309 0.259 1.954 1.972 1.964 1.973 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.157 0.362 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.214
16 11.136 0.308 0.259 1.954 1.972 1.964 1.973 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.149 0.304 0.291 1.979 1.968 1.968 1.982 1.969 0.006
0.008 0.009 0.006 0.004 0.224 0.231 0.201
18 11.145 0.342 0.234 1.957 1.982 1.968 1.976 1.968 0.008
0.006 0.010 0.008 0.009 0.202 0.231 0.242
19 11.147 0.322 0.250 1.951 1.973 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
20 11.153 0.296 0.300 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.221
21 11.146 0.321 0.251 1.951 1.973 1.965 1.974 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
22 11.152 0.295 0.300 1.971 1.977 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.231 0.221
23 11.132 0.321 0.247 1.955 1.974 1.959 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
24 11.164 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 0.237 0.236
37 11.203 0.389 0.210 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.232 0.226 0.235
38 11.178 0.365 0.219 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.232 0.223 0.230
39 11.168 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.191 0.376 0.215 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
42 11.190 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 0.230
43 11.198 0.387 0.210 1.974 1.978 1.974 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.344 0.236 1.976 1.979 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.178 0.339 0.237 1.975 1.979 1.972 1.977 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.169 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.197 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
48 11.183 0.343 0.236 1.976 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 11.166 0.329 0.237 1.976 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.173 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 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 11.162 0.319 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
65 11.168 0.326 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.162 0.319 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 0.230 0.228 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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.178 0.346 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 0.231
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 0.320 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 11.170 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 0.229 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 2.052 0.513 0.034 0.207 0.232 0.209 0.113 0.073 0.113
0.138 0.102 0.072 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 16. Mean atomic displacement = 0.0133
* Maximum dynamic memory allocated = 387 MB
siesta: ==============================
Begin CG move = 45
==============================
outcoor: Atomic coordinates (fractional):
0.46470162 0.42721625 0.38039631 1 1 O
0.48518687 0.91231948 0.37638469 1 2 O
0.98804939 0.16972229 0.37564981 1 3 O
0.98278731 0.67228327 0.37965301 1 4 O
0.64747529 0.16982879 0.37569540 1 5 O
0.65250337 0.67236876 0.37967207 1 6 O
0.81768724 0.42221910 0.37843612 1 7 O
0.81760089 0.92268690 0.37429992 1 8 O
0.17094427 0.42733683 0.38052015 1 9 O
0.15036619 0.91221306 0.37646916 1 10 O
0.31768888 0.15711723 0.37951356 1 11 O
0.31777093 0.64845707 0.38021869 1 12 O
0.65133491 0.33820317 0.36942315 2 13 Zn
0.65334500 0.83568872 0.36617764 2 14 Zn
0.98417014 0.33817999 0.36958019 2 15 Zn
0.98202221 0.83575465 0.36632379 2 16 Zn
0.31767593 0.30768929 0.36181418 2 17 Zn
0.31774797 0.83294603 0.36788830 2 18 Zn
0.48504264 0.07892950 0.36662595 2 19 Zn
0.50659089 0.59742513 0.36094820 2 20 Zn
0.15043272 0.07899800 0.36659055 2 21 Zn
0.12891131 0.59734731 0.36098254 2 22 Zn
0.81771975 0.08950337 0.36553789 2 23 Zn
0.81762850 0.58835619 0.36814458 2 24 Zn
0.64850816 0.33555199 0.32532991 1 25 O
0.65093970 0.82787238 0.32282439 1 26 O
0.98711646 0.33640654 0.32546890 1 27 O
0.98457189 0.82784932 0.32291744 1 28 O
0.31770757 0.32924207 0.32141556 1 29 O
0.31765163 0.82860916 0.32469653 1 30 O
0.48412024 0.08221603 0.32259702 1 31 O
0.48349041 0.58217474 0.32074535 1 32 O
0.15110550 0.08238628 0.32259978 1 33 O
0.15199012 0.58216427 0.32077750 1 34 O
0.81789417 0.08441509 0.32200346 1 35 O
0.81777422 0.58136003 0.32391552 1 36 O
0.81774522 0.41305292 0.31061422 2 37 Zn
0.81784890 0.91428283 0.30964571 2 38 Zn
0.14972288 0.41252475 0.30884510 2 39 Zn
0.15104205 0.91315276 0.30977558 2 40 Zn
0.48587161 0.41247338 0.30887939 2 41 Zn
0.48429792 0.91308321 0.30977133 2 42 Zn
0.65017389 0.17055639 0.30935419 2 43 Zn
0.65676178 0.66334972 0.30762313 2 44 Zn
0.31764162 0.16051615 0.30762999 2 45 Zn
0.31772588 0.67021485 0.30740025 2 46 Zn
0.98525677 0.17065343 0.30943559 2 47 Zn
0.97910929 0.66334194 0.30772359 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
0.31777944 0.50023950 0.39188892 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 -7.2865 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2070 -117981.2122 -117981.2875 0.0446 -5.0803
Dipole moment in unit cell = 0.0000 0.0000 -9.6864 D
Electric field for dipole correction = 0.000000 0.000000 0.002677 Ry/Bohr/e
siesta: 2 -117984.1969 -117980.9430 -117981.0198 1.6611 -4.0154
Dipole moment in unit cell = 0.0000 0.0000 -7.4061 D
Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e
siesta: 3 -117981.1955 -117981.2093 -117981.2555 0.0238 -5.0704
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: 4 -117981.1948 -117981.2087 -117981.2828 0.0233 -5.0690
Dipole moment in unit cell = 0.0000 0.0000 -7.3287 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 5 -117981.1932 -117981.2092 -117981.2836 0.0225 -5.0779
Dipole moment in unit cell = 0.0000 0.0000 -7.3055 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 6 -117981.1908 -117981.2062 -117981.2817 0.0205 -5.0782
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: 7 -117981.1900 -117981.2024 -117981.2792 0.0160 -5.0774
Dipole moment in unit cell = 0.0000 0.0000 -7.3063 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 8 -117981.1906 -117981.1995 -117981.2755 0.0133 -5.0767
Dipole moment in unit cell = 0.0000 0.0000 -7.2960 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 9 -117981.1900 -117981.1904 -117981.2659 0.0096 -5.0761
Dipole moment in unit cell = 0.0000 0.0000 -7.3034 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 10 -117981.1898 -117981.1899 -117981.2658 0.0082 -5.0754
Dipole moment in unit cell = 0.0000 0.0000 -7.3226 D
Electric field for dipole correction = 0.000000 0.000000 0.002024 Ry/Bohr/e
siesta: 11 -117981.1897 -117981.1874 -117981.2633 0.0091 -5.0749
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: 12 -117981.1897 -117981.1872 -117981.2627 0.0076 -5.0743
Dipole moment in unit cell = 0.0000 0.0000 -7.3308 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 13 -117981.1891 -117981.1864 -117981.2617 0.0028 -5.0763
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: 14 -117981.1892 -117981.1862 -117981.2617 0.0024 -5.0761
Dipole moment in unit cell = 0.0000 0.0000 -7.3321 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 15 -117981.1889 -117981.1866 -117981.2619 0.0037 -5.0775
Dipole moment in unit cell = 0.0000 0.0000 -7.3319 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 16 -117981.1888 -117981.1866 -117981.2622 0.0038 -5.0774
Dipole moment in unit cell = 0.0000 0.0000 -7.3303 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 17 -117981.1886 -117981.1871 -117981.2626 0.0008 -5.0775
Dipole moment in unit cell = 0.0000 0.0000 -7.3313 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 18 -117981.1887 -117981.1872 -117981.2629 0.0009 -5.0773
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: 19 -117981.1887 -117981.1873 -117981.2630 0.0008 -5.0773
Dipole moment in unit cell = 0.0000 0.0000 -7.3303 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 20 -117981.1887 -117981.1875 -117981.2632 0.0007 -5.0773
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: 21 -117981.1886 -117981.1877 -117981.2634 0.0005 -5.0773
Dipole moment in unit cell = 0.0000 0.0000 -7.3295 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 22 -117981.1886 -117981.1878 -117981.2635 0.0004 -5.0773
Dipole moment in unit cell = 0.0000 0.0000 -7.3287 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1879
siesta: Atomic forces (eV/Ang):
1 0.215456 -0.134461 -0.054747
2 -0.052514 0.069697 0.028880
3 -0.091250 -0.014958 0.059275
4 -0.100996 -0.023479 -0.007884
5 0.078667 -0.028004 0.045861
6 0.111819 -0.017797 -0.014257
7 -0.005416 -0.017411 0.069007
8 0.001727 0.010489 0.012860
9 -0.268117 -0.165393 -0.080371
10 0.047236 0.103941 0.015703
11 0.005625 0.057903 -0.104255
12 0.000248 -0.106566 0.039578
13 -0.067650 0.002140 0.037141
14 -0.031695 0.018822 -0.018614
15 0.062329 0.022324 -0.008044
16 0.033723 0.023800 -0.010787
17 0.003079 -0.038027 -0.137329
18 -0.005826 -0.347677 0.037855
19 -0.072619 -0.041613 0.061321
20 -0.103282 0.025444 -0.031205
21 0.078001 -0.096099 0.052956
22 0.091105 0.035014 -0.038979
23 -0.007146 0.046589 0.036794
24 0.003299 0.074922 0.009072
25 0.017112 0.028278 0.072790
26 0.004838 0.045151 -0.004318
27 -0.009877 -0.062607 0.048830
28 -0.004427 0.060021 0.004684
29 0.006469 0.003734 0.176787
30 0.002244 0.074799 -0.036893
31 0.074276 -0.030853 0.030084
32 0.064620 0.064618 0.034292
33 -0.043479 -0.053129 0.038246
34 -0.032375 0.057978 0.046580
35 -0.031219 0.029371 -0.018852
36 -0.011537 -0.009871 0.016959
37 0.002372 -0.018800 0.065339
38 -0.008303 0.024148 0.004772
39 0.041767 0.035161 -0.006441
40 -0.000063 0.011619 -0.015115
41 -0.063540 0.040090 -0.022819
42 0.002852 0.019881 -0.016349
43 0.031883 -0.059617 -0.013459
44 0.005744 -0.008075 -0.001748
45 0.010326 0.045988 -0.045206
46 -0.006298 -0.032728 0.042774
47 -0.031199 0.010232 -0.002235
48 0.006836 0.001471 0.013321
49 -0.000470 -0.004098 0.676357
50 -0.000083 -0.068122 0.259559
51 -0.000844 -0.000439 0.092634
52 0.068193 -0.062001 0.381322
53 0.002241 -0.002956 0.098976
54 -0.066718 -0.070037 0.374278
55 -0.046531 0.123688 0.574690
56 0.028922 -0.019861 0.162590
57 0.041598 0.124111 0.513107
58 -0.030719 -0.030041 0.091340
59 -0.001911 0.027097 0.108438
60 -0.000554 0.045316 0.043516
61 -0.013474 0.032212 0.167648
62 -0.006188 -0.060988 -0.039142
63 0.083910 0.015130 0.075032
64 0.018383 -0.012933 0.014931
65 -0.061852 0.009847 0.079918
66 -0.003680 -0.013270 0.020651
67 -0.000660 -0.041099 -0.099935
68 -0.001465 0.064832 -0.152353
69 -0.046731 -0.076975 -0.109648
70 -0.022107 0.061491 -0.061704
71 0.051327 -0.075464 -0.115101
72 0.026159 0.067925 -0.066094
73 0.001758 -0.000606 -0.054802
74 -0.000661 0.016257 -0.014077
75 -0.005695 0.001099 -0.035243
76 -0.001137 0.015121 0.005298
77 0.008343 0.000861 -0.039057
78 0.006790 0.012832 -0.003885
79 0.000240 0.008184 0.021068
80 0.000348 -0.013593 0.013628
81 0.006423 0.016886 -0.010527
82 0.005807 -0.014636 0.014049
83 -0.003866 0.016982 -0.005506
84 -0.004686 -0.016990 0.021153
85 -0.005415 0.035299 0.101887
86 -0.003099 0.039267 0.077325
87 -0.001889 0.035424 0.093411
88 -0.003672 0.042169 0.078153
89 0.005171 0.033719 0.109548
90 0.003792 0.038625 0.083133
91 -0.007766 -0.027434 -0.101985
92 -0.001154 -0.011316 -0.108372
93 0.000338 -0.029898 -0.100104
94 0.001056 -0.007612 -0.104399
95 0.006506 -0.030106 -0.109902
96 -0.000426 -0.006060 -0.105282
97 0.000182 0.023468 0.155252
98 0.001020 0.019799 0.160107
99 0.001352 0.022899 0.152160
100 0.001274 0.020840 0.159446
101 -0.001017 0.021715 0.151778
102 -0.000685 0.020242 0.159925
103 0.002135 -0.014709 0.013398
104 0.002145 -0.021285 0.015072
105 -0.002885 -0.014513 0.014715
106 -0.001372 -0.019454 0.013626
107 0.001110 -0.013458 0.015919
108 0.000425 -0.018677 0.017302
109 0.001535 -0.170087 -0.168223
110 0.000724 -0.169677 -0.172310
111 -0.001528 -0.169112 -0.168555
112 -0.000742 -0.169042 -0.171874
113 -0.001067 -0.168081 -0.168239
114 -0.000910 -0.170736 -0.171669
115 -0.001706 0.067724 -0.202063
116 -0.001812 0.071772 -0.203563
117 0.000904 0.067341 -0.200797
118 -0.000082 0.070007 -0.204509
119 0.000502 0.065555 -0.204546
120 0.000024 0.071159 -0.203284
121 -0.000590 0.067662 -0.342091
122 -0.000384 0.066156 -0.338801
123 0.000016 0.068585 -0.337024
124 0.000272 0.067113 -0.335669
125 0.000418 0.067028 -0.349997
126 0.000305 0.064848 -0.350144
127 -0.000085 -0.029894 -0.205422
128 -0.000008 -0.030614 -0.207642
129 0.000040 -0.030754 -0.210387
130 -0.000042 -0.031099 -0.209828
131 0.000060 -0.028769 -0.197119
132 -0.000017 -0.028993 -0.196033
133 0.048132 0.399543 0.061935
----------------------------------------
Tot 0.026316 -0.031199 -1.100778
----------------------------------------
Max 0.676357
Res 0.104589 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.399543 constrained
Stress-tensor-Voigt (kbar): -19.81 -19.00 -9.36 0.00 -0.56 -0.01
(Free)E + p*V (eV/cell) -117928.1350
Target enthalpy (eV/cell) -117981.2636
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.816 -0.022 1.738 1.746 1.742 -0.097 -0.084 -0.103
0.007 0.004 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.663 1.903 1.624 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.743 1.846 -0.026 1.644 1.896 1.645 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.748 1.865 -0.033 1.634 1.863 1.669 -0.076 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.896 1.644 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.634 1.862 1.669 -0.076 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.762 1.844 -0.028 1.631 1.927 1.654 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.741 1.846 -0.026 1.634 1.890 1.652 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.766 1.816 -0.022 1.738 1.746 1.743 -0.097 -0.084 -0.104
0.007 0.004 0.003 0.006 0.008
10 6.750 1.847 -0.027 1.663 1.903 1.624 -0.079 -0.138 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.741 1.867 -0.033 1.659 1.866 1.630 -0.071 -0.132 -0.077
0.006 0.006 0.006 0.007 0.006
12 6.760 1.818 -0.022 1.739 1.742 1.735 -0.104 -0.084 -0.093
0.008 0.007 0.004 0.004 0.006
25 6.795 1.859 -0.041 1.757 1.743 1.747 -0.101 -0.106 -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 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.758 1.742 1.745 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.041 1.749 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.783 1.746 1.770 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.041 1.757 1.739 1.757 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.793 1.859 -0.040 1.749 1.755 1.742 -0.100 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.773 1.741 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.794 1.859 -0.040 1.749 1.756 1.743 -0.100 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.823 1.860 -0.045 1.774 1.741 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.793 1.860 -0.040 1.745 1.748 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.794 1.859 -0.040 1.744 1.755 1.746 -0.099 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 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
52 6.817 1.855 -0.041 1.768 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 1.771 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 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.757 1.760 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 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 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -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 6.826 1.856 -0.043 1.767 1.763 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.768 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 1.765 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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.134 0.304 0.261 1.954 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.155 0.362 0.221 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.133 0.305 0.261 1.954 1.973 1.963 1.973 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.152 0.308 0.290 1.979 1.968 1.969 1.982 1.969 0.006
0.008 0.009 0.006 0.004 0.223 0.231 0.200
18 11.143 0.338 0.235 1.957 1.982 1.968 1.976 1.967 0.009
0.006 0.010 0.009 0.009 0.203 0.232 0.242
19 11.148 0.325 0.249 1.951 1.974 1.966 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
20 11.154 0.298 0.299 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.221
21 11.148 0.324 0.249 1.951 1.974 1.966 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
22 11.153 0.298 0.299 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.221
23 11.132 0.321 0.247 1.955 1.974 1.959 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
24 11.165 0.329 0.250 1.965 1.974 1.970 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.235 0.236 0.236
37 11.204 0.391 0.209 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.233 0.226 0.235
38 11.180 0.368 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.223 0.229
39 11.166 0.332 0.237 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.191 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 0.230
41 11.167 0.332 0.237 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.191 0.376 0.215 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.199 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
44 11.185 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 11.179 0.340 0.237 1.974 1.979 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.230 0.237
46 11.167 0.334 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.198 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.341 0.237 1.976 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
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 11.168 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 11.161 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
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 0.319 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 0.230 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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.231 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 0.006
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 11.169 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 11.170 0.321 0.244 1.975 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 0.006 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 0.228 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 0.200 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 0.500 0.035 0.206 0.232 0.208 0.115 0.073 0.110
0.138 0.103 0.071 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 390 MB
siesta: ==============================
Begin CG move = 46
==============================
outcoor: Atomic coordinates (fractional):
0.46489361 0.42728820 0.38045174 1 1 O
0.48528081 0.91277593 0.37635201 1 2 O
0.98796618 0.16986783 0.37567465 1 3 O
0.98282031 0.67222135 0.37964944 1 4 O
0.64758904 0.16993366 0.37572083 1 5 O
0.65245776 0.67230254 0.37967988 1 6 O
0.81774685 0.42243386 0.37843975 1 7 O
0.81762825 0.92273748 0.37432356 1 8 O
0.17070852 0.42739720 0.38057065 1 9 O
0.15024779 0.91267728 0.37643142 1 10 O
0.31766080 0.15735347 0.37950550 1 11 O
0.31776872 0.64867240 0.38023644 1 12 O
0.65133723 0.33829283 0.36932058 2 13 Zn
0.65329854 0.83568596 0.36617774 2 14 Zn
0.98426184 0.33829670 0.36946335 2 15 Zn
0.98208748 0.83573823 0.36632539 2 16 Zn
0.31768862 0.30788497 0.36179925 2 17 Zn
0.31773394 0.83334934 0.36790867 2 18 Zn
0.48495116 0.07908606 0.36660267 2 19 Zn
0.50625342 0.59749053 0.36096565 2 20 Zn
0.15050998 0.07906378 0.36657278 2 21 Zn
0.12923655 0.59742461 0.36099781 2 22 Zn
0.81773355 0.08963020 0.36555320 2 23 Zn
0.81762274 0.58859842 0.36814479 2 24 Zn
0.64860047 0.33528692 0.32527626 1 25 O
0.65092150 0.82788016 0.32279803 1 26 O
0.98702201 0.33614283 0.32541399 1 27 O
0.98458705 0.82787230 0.32289791 1 28 O
0.31770418 0.32915487 0.32152459 1 29 O
0.31766379 0.82855884 0.32470940 1 30 O
0.48401571 0.08215315 0.32259100 1 31 O
0.48355563 0.58211240 0.32077051 1 32 O
0.15124564 0.08230971 0.32259670 1 33 O
0.15197773 0.58206454 0.32080492 1 34 O
0.81786314 0.08423084 0.32201886 1 35 O
0.81773952 0.58132647 0.32391506 1 36 O
0.81770569 0.41304629 0.31060682 2 37 Zn
0.81783783 0.91418900 0.30963405 2 38 Zn
0.14984557 0.41250022 0.30886909 2 39 Zn
0.15109372 0.91313374 0.30977434 2 40 Zn
0.48572026 0.41244213 0.30890904 2 41 Zn
0.48424558 0.91306676 0.30977532 2 42 Zn
0.65019961 0.17029269 0.30934687 2 43 Zn
0.65656623 0.66329184 0.30763105 2 44 Zn
0.31766265 0.16058242 0.30753067 2 45 Zn
0.31772138 0.67004070 0.30744081 2 46 Zn
0.98520769 0.17061104 0.30943409 2 47 Zn
0.97925085 0.66330904 0.30772334 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
0.31780676 0.50070731 0.39195771 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 -7.3380 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1915 -117981.1820 -117981.2577 0.0162 -5.0760
Dipole moment in unit cell = 0.0000 0.0000 -6.8475 D
Electric field for dipole correction = 0.000000 0.000000 0.001893 Ry/Bohr/e
siesta: 2 -117981.4029 -117981.1803 -117981.2563 0.2659 -5.0710
Dipole moment in unit cell = 0.0000 0.0000 -7.3147 D
Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e
siesta: 3 -117981.1913 -117981.1827 -117981.2724 0.0072 -5.0792
Dipole moment in unit cell = 0.0000 0.0000 -7.3190 D
Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e
siesta: 4 -117981.1912 -117981.1827 -117981.2584 0.0053 -5.0787
Dipole moment in unit cell = 0.0000 0.0000 -7.3431 D
Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e
siesta: 5 -117981.1911 -117981.1834 -117981.2591 0.0036 -5.0766
Dipole moment in unit cell = 0.0000 0.0000 -7.3445 D
Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e
siesta: 6 -117981.1908 -117981.1842 -117981.2595 0.0030 -5.0766
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: 7 -117981.1906 -117981.1852 -117981.2608 0.0035 -5.0774
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: 8 -117981.1909 -117981.1868 -117981.2625 0.0020 -5.0771
Dipole moment in unit cell = 0.0000 0.0000 -7.3451 D
Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e
siesta: 9 -117981.1910 -117981.1869 -117981.2623 0.0023 -5.0771
Dipole moment in unit cell = 0.0000 0.0000 -7.3385 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 10 -117981.1907 -117981.1888 -117981.2641 0.0015 -5.0780
Dipole moment in unit cell = 0.0000 0.0000 -7.3381 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 11 -117981.1908 -117981.1894 -117981.2649 0.0016 -5.0776
Dipole moment in unit cell = 0.0000 0.0000 -7.3353 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 12 -117981.1908 -117981.1901 -117981.2656 0.0009 -5.0774
Dipole moment in unit cell = 0.0000 0.0000 -7.3352 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 13 -117981.1908 -117981.1903 -117981.2660 0.0004 -5.0773
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: E_KS(eV) = -117981.1904
siesta: Atomic forces (eV/Ang):
1 0.143055 -0.093015 -0.048106
2 -0.056762 0.012824 0.037230
3 -0.068334 -0.021262 0.047198
4 -0.078998 -0.008193 -0.013231
5 0.057403 -0.027095 0.036223
6 0.089243 -0.001870 -0.023088
7 -0.010135 -0.044857 0.050749
8 -0.001230 0.006188 0.004941
9 -0.176127 -0.114239 -0.068044
10 0.055040 0.038464 0.028960
11 0.007866 0.055321 -0.101180
12 -0.000948 -0.068526 0.037827
13 -0.043964 -0.011479 0.058568
14 -0.024398 0.022801 -0.017693
15 0.031839 0.000237 0.039302
16 0.026253 0.027439 -0.011126
17 0.000903 -0.023105 -0.059282
18 -0.003115 -0.292939 0.026816
19 -0.047854 -0.013834 0.048916
20 -0.042203 0.019625 -0.029145
21 0.054043 -0.042702 0.038082
22 0.037985 0.026110 -0.027469
23 -0.005930 0.022375 0.034451
24 0.004385 0.020919 0.004275
25 0.003419 0.045421 0.074404
26 0.002001 0.037978 0.006534
27 0.002064 -0.028036 0.053165
28 -0.001661 0.049754 0.011306
29 0.005007 0.015518 0.096923
30 0.000279 0.065524 -0.035574
31 0.071770 -0.018381 0.023814
32 0.047682 0.057075 0.032918
33 -0.050899 -0.034710 0.028211
34 -0.026380 0.056156 0.042271
35 -0.021504 0.036155 -0.020641
36 -0.006637 -0.002770 0.009711
37 0.006442 -0.011729 0.055726
38 -0.004266 0.027619 0.008513
39 0.024510 0.030481 -0.013860
40 -0.004990 0.012664 -0.015889
41 -0.041626 0.034767 -0.044211
42 0.005099 0.016998 -0.017924
43 0.024927 -0.033749 -0.011576
44 0.012833 0.001034 -0.008681
45 0.006752 0.029980 0.020799
46 -0.001454 -0.004953 0.010779
47 -0.022685 -0.016223 -0.005863
48 -0.001830 0.005101 0.016399
49 -0.000103 -0.004323 0.673536
50 0.000051 -0.067347 0.254818
51 0.002816 -0.003259 0.106983
52 0.069431 -0.060274 0.379603
53 -0.001910 -0.005758 0.114863
54 -0.068096 -0.067753 0.373820
55 -0.047932 0.121219 0.572781
56 0.027446 -0.021222 0.164523
57 0.042839 0.122873 0.512885
58 -0.028982 -0.031343 0.092476
59 -0.001805 0.032818 0.085568
60 -0.000794 0.043433 0.060695
61 -0.013167 0.031146 0.165632
62 -0.007036 -0.060763 -0.037845
63 0.090569 0.010144 0.070607
64 0.017960 -0.011074 0.013735
65 -0.068834 0.005180 0.076359
66 -0.002529 -0.011367 0.019120
67 -0.000261 -0.033720 -0.107428
68 -0.001167 0.062893 -0.151089
69 -0.048645 -0.076611 -0.109357
70 -0.022055 0.061555 -0.061628
71 0.052748 -0.075051 -0.113714
72 0.025842 0.067100 -0.065464
73 0.001811 -0.000524 -0.054408
74 -0.000523 0.016256 -0.014103
75 -0.006772 0.001940 -0.033241
76 -0.001285 0.014534 0.005204
77 0.009345 0.001676 -0.036905
78 0.006778 0.012279 -0.003656
79 0.000165 0.007102 0.023243
80 0.000301 -0.013309 0.013537
81 0.006926 0.016744 -0.009824
82 0.005875 -0.014513 0.014367
83 -0.004310 0.016764 -0.004818
84 -0.004710 -0.016760 0.021224
85 -0.005930 0.035432 0.101414
86 -0.003209 0.039166 0.077156
87 -0.001854 0.035358 0.091317
88 -0.003575 0.042189 0.078281
89 0.005654 0.033851 0.109076
90 0.003814 0.038562 0.083171
91 -0.008192 -0.026948 -0.102527
92 -0.001100 -0.011948 -0.108668
93 0.000325 -0.029548 -0.100228
94 0.000977 -0.007725 -0.104578
95 0.006947 -0.029530 -0.110362
96 -0.000397 -0.006699 -0.105517
97 0.000171 0.023515 0.155633
98 0.000992 0.019780 0.160117
99 0.001445 0.022883 0.152412
100 0.001311 0.020832 0.159484
101 -0.001112 0.021698 0.152019
102 -0.000676 0.020233 0.159901
103 0.002154 -0.014802 0.013531
104 0.002156 -0.021264 0.015149
105 -0.002974 -0.014648 0.014888
106 -0.001406 -0.019346 0.013805
107 0.001195 -0.013575 0.016108
108 0.000428 -0.018561 0.017494
109 0.001597 -0.170114 -0.168374
110 0.000747 -0.169582 -0.172265
111 -0.001586 -0.169126 -0.168714
112 -0.000749 -0.168946 -0.171845
113 -0.001070 -0.168119 -0.168304
114 -0.000925 -0.170661 -0.171640
115 -0.001748 0.067752 -0.202087
116 -0.001861 0.071711 -0.203564
117 0.000937 0.067368 -0.200823
118 -0.000046 0.069946 -0.204491
119 0.000504 0.065607 -0.204650
120 0.000034 0.071082 -0.203278
121 -0.000607 0.067633 -0.342088
122 -0.000382 0.066160 -0.338838
123 0.000022 0.068581 -0.337029
124 0.000275 0.067101 -0.335714
125 0.000428 0.067009 -0.349992
126 0.000315 0.064852 -0.350176
127 -0.000086 -0.029893 -0.205382
128 -0.000009 -0.030604 -0.207603
129 0.000040 -0.030756 -0.210344
130 -0.000041 -0.031090 -0.209787
131 0.000061 -0.028768 -0.197078
132 -0.000017 -0.028982 -0.195994
133 0.030991 0.254373 0.031675
----------------------------------------
Tot 0.030829 -0.057013 -1.124785
----------------------------------------
Max 0.673536
Res 0.099937 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.292939 constrained
Stress-tensor-Voigt (kbar): -19.71 -19.00 -9.38 0.00 -0.51 -0.01
(Free)E + p*V (eV/cell) -117928.2230
Target enthalpy (eV/cell) -117981.2660
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 1.816 -0.021 1.737 1.745 1.740 -0.096 -0.084 -0.103
0.007 0.004 0.004 0.006 0.008
2 6.751 1.846 -0.027 1.663 1.904 1.625 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.643 1.896 1.644 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.643 1.896 1.643 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.634 1.862 1.669 -0.077 -0.131 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.760 1.844 -0.027 1.629 1.926 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.025 1.634 1.890 1.652 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.763 1.816 -0.021 1.737 1.745 1.741 -0.096 -0.084 -0.103
0.007 0.004 0.004 0.006 0.008
10 6.751 1.846 -0.027 1.663 1.904 1.625 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.741 1.867 -0.033 1.660 1.867 1.629 -0.071 -0.132 -0.077
0.006 0.006 0.006 0.007 0.006
12 6.761 1.819 -0.022 1.740 1.741 1.735 -0.105 -0.084 -0.093
0.008 0.007 0.004 0.004 0.006
25 6.796 1.859 -0.041 1.758 1.744 1.747 -0.101 -0.106 -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 0.005 0.008 0.007
27 6.795 1.859 -0.040 1.758 1.742 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.041 1.749 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.784 1.746 1.770 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.041 1.757 1.739 1.757 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.793 1.859 -0.040 1.749 1.755 1.743 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
32 6.823 1.860 -0.045 1.773 1.741 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.794 1.859 -0.040 1.749 1.755 1.743 -0.100 -0.108 -0.098
0.006 0.008 0.005 0.007 0.006
34 6.823 1.860 -0.045 1.774 1.741 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.793 1.860 -0.040 1.746 1.747 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.793 1.859 -0.040 1.744 1.755 1.746 -0.099 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.811 1.855 -0.041 1.759 1.753 1.760 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 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
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 6.828 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 1.768 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 1.756 1.757 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -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 6.827 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 1.768 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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.156 0.362 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.135 0.306 0.261 1.954 1.972 1.963 1.973 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.156 0.362 0.221 1.969 1.980 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.134 0.306 0.261 1.954 1.973 1.963 1.973 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.151 0.307 0.290 1.979 1.968 1.969 1.982 1.969 0.006
0.008 0.009 0.006 0.004 0.223 0.231 0.200
18 11.143 0.339 0.235 1.957 1.982 1.968 1.976 1.967 0.008
0.006 0.010 0.008 0.009 0.203 0.232 0.242
19 11.148 0.324 0.249 1.951 1.974 1.966 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
20 11.153 0.297 0.299 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.221
21 11.148 0.324 0.250 1.951 1.974 1.966 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.236 0.230
22 11.153 0.297 0.299 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.221
23 11.132 0.321 0.247 1.955 1.974 1.959 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.230
24 11.165 0.329 0.250 1.965 1.974 1.970 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.235 0.236 0.236
37 11.204 0.390 0.210 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.007 0.006 0.006 0.233 0.226 0.235
38 11.179 0.367 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.223 0.229
39 11.167 0.332 0.237 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.191 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 0.230
41 11.167 0.333 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.190 0.376 0.215 1.974 1.979 1.973 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.198 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.235
44 11.185 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 11.179 0.340 0.237 1.974 1.979 1.972 1.978 1.975 0.005
0.005 0.007 0.005 0.006 0.228 0.230 0.237
46 11.167 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.230
47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.341 0.237 1.976 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
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 11.168 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
64 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
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 11.162 0.319 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 0.230 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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 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 11.169 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 11.170 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 0.006 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 0.228 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 0.200 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 2.042 0.504 0.035 0.206 0.232 0.208 0.114 0.073 0.111
0.138 0.103 0.072 0.105 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 17. Mean atomic displacement = 0.0099
* Maximum dynamic memory allocated = 392 MB
siesta: ==============================
Begin CG move = 47
==============================
outcoor: Atomic coordinates (fractional):
0.46542043 0.42659593 0.38026554 1 1 O
0.48469800 0.91184669 0.37647366 1 2 O
0.98769586 0.16942596 0.37568327 1 3 O
0.98222394 0.67231033 0.37963958 1 4 O
0.64771977 0.16954763 0.37571346 1 5 O
0.65314978 0.67243730 0.37963181 1 6 O
0.81754866 0.42170439 0.37849972 1 7 O
0.81755998 0.92266189 0.37427825 1 8 O
0.17005855 0.42660850 0.38036860 1 9 O
0.15087292 0.91187821 0.37655312 1 10 O
0.31777465 0.15715210 0.37938773 1 11 O
0.31776728 0.64780575 0.38024810 1 12 O
0.65104060 0.33802992 0.36962435 2 13 Zn
0.65323882 0.83582296 0.36615383 2 14 Zn
0.98427151 0.33804163 0.36977269 2 15 Zn
0.98211815 0.83593190 0.36630698 2 16 Zn
0.31766671 0.30732235 0.36175267 2 17 Zn
0.31774412 0.83078090 0.36789981 2 18 Zn
0.48483482 0.07866263 0.36671931 2 19 Zn
0.50671505 0.59745953 0.36088828 2 20 Zn
0.15069861 0.07867401 0.36666281 2 21 Zn
0.12877384 0.59740473 0.36092749 2 22 Zn
0.81766390 0.08948004 0.36556569 2 23 Zn
0.81766448 0.58818635 0.36815005 2 24 Zn
0.64842033 0.33613016 0.32549377 1 25 O
0.65097475 0.82808116 0.32286470 1 26 O
0.98724322 0.33656123 0.32560581 1 27 O
0.98454273 0.82810755 0.32295596 1 28 O
0.31774483 0.32943557 0.32141481 1 29 O
0.31763893 0.82904570 0.32463350 1 30 O
0.48472130 0.08218574 0.32263612 1 31 O
0.48372853 0.58257716 0.32075931 1 32 O
0.15060020 0.08227861 0.32264123 1 33 O
0.15183002 0.58260616 0.32080126 1 34 O
0.81778871 0.08484329 0.32195739 1 35 O
0.81777175 0.58138431 0.32392908 1 36 O
0.81783525 0.41299349 0.31069769 2 37 Zn
0.81783386 0.91455379 0.30967107 2 38 Zn
0.14973855 0.41272917 0.30879782 2 39 Zn
0.15094710 0.91324825 0.30975580 2 40 Zn
0.48577678 0.41271046 0.30878471 2 41 Zn
0.48439440 0.91320053 0.30974256 2 42 Zn
0.65030841 0.17067826 0.30934745 2 43 Zn
0.65708098 0.66342494 0.30760202 2 44 Zn
0.31766122 0.16060898 0.30777674 2 45 Zn
0.31772162 0.67039490 0.30736613 2 46 Zn
0.98516508 0.17061101 0.30942954 2 47 Zn
0.97892769 0.66341062 0.30774584 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
0.31795224 0.50114030 0.39184899 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 -7.2537 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2091 -117981.1754 -117981.2510 0.0255 -5.0626
Dipole moment in unit cell = 0.0000 0.0000 -6.5870 D
Electric field for dipole correction = 0.000000 0.000000 0.001821 Ry/Bohr/e
siesta: 2 -117981.4400 -117981.1968 -117981.2726 0.3382 -5.0867
Dipole moment in unit cell = 0.0000 0.0000 -7.2241 D
Electric field for dipole correction = 0.000000 0.000000 0.001997 Ry/Bohr/e
siesta: 3 -117981.2079 -117981.1781 -117981.2615 0.0235 -5.0674
Dipole moment in unit cell = 0.0000 0.0000 -7.2251 D
Electric field for dipole correction = 0.000000 0.000000 0.001997 Ry/Bohr/e
siesta: 4 -117981.2078 -117981.1788 -117981.2546 0.0229 -5.0677
Dipole moment in unit cell = 0.0000 0.0000 -7.3256 D
Electric field for dipole correction = 0.000000 0.000000 0.002025 Ry/Bohr/e
siesta: 5 -117981.2074 -117981.1889 -117981.2647 0.0128 -5.0660
Dipole moment in unit cell = 0.0000 0.0000 -7.3142 D
Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e
siesta: 6 -117981.2070 -117981.1939 -117981.2687 0.0082 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.2910 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 7 -117981.2063 -117981.1978 -117981.2732 0.0054 -5.0749
Dipole moment in unit cell = 0.0000 0.0000 -7.3305 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 8 -117981.2062 -117981.1996 -117981.2760 0.0039 -5.0712
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: 9 -117981.2059 -117981.2003 -117981.2759 0.0072 -5.0719
Dipole moment in unit cell = 0.0000 0.0000 -7.3072 D
Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e
siesta: 10 -117981.2049 -117981.2020 -117981.2777 0.0028 -5.0718
Dipole moment in unit cell = 0.0000 0.0000 -7.3055 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 11 -117981.2049 -117981.2022 -117981.2785 0.0025 -5.0718
Dipole moment in unit cell = 0.0000 0.0000 -7.2944 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 12 -117981.2054 -117981.2035 -117981.2798 0.0029 -5.0716
Dipole moment in unit cell = 0.0000 0.0000 -7.2847 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 13 -117981.2054 -117981.2039 -117981.2798 0.0014 -5.0720
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: 14 -117981.2054 -117981.2041 -117981.2800 0.0015 -5.0720
Dipole moment in unit cell = 0.0000 0.0000 -7.2850 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 15 -117981.2054 -117981.2042 -117981.2801 0.0009 -5.0711
Dipole moment in unit cell = 0.0000 0.0000 -7.2807 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 16 -117981.2053 -117981.2044 -117981.2802 0.0008 -5.0708
Dipole moment in unit cell = 0.0000 0.0000 -7.2802 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 17 -117981.2053 -117981.2045 -117981.2804 0.0004 -5.0703
Dipole moment in unit cell = 0.0000 0.0000 -7.2805 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2046
siesta: Atomic forces (eV/Ang):
1 -0.062421 0.038629 0.048377
2 -0.074127 0.060020 0.000922
3 -0.018794 -0.028838 0.061358
4 0.014669 -0.028881 -0.021066
5 0.021394 -0.037419 0.056818
6 -0.014975 -0.039152 -0.023395
7 0.005403 0.066493 0.071098
8 0.005461 0.010648 0.017665
9 0.090448 0.051116 0.040303
10 0.065996 0.064264 -0.008438
11 -0.009895 0.020985 -0.057216
12 0.001671 0.142002 -0.021479
13 -0.040107 0.012061 -0.036332
14 -0.040145 0.025827 -0.008260
15 0.051945 0.017461 -0.086997
16 0.044511 0.015750 -0.001456
17 -0.000737 0.068955 -0.111518
18 -0.007709 -0.312152 0.033093
19 0.002497 -0.041204 0.093189
20 0.004204 0.014956 -0.003144
21 -0.005591 -0.054238 0.081913
22 0.001703 0.011053 0.014796
23 0.001285 0.026977 -0.000203
24 0.003685 0.018410 -0.002517
25 -0.018564 -0.026442 0.016050
26 0.007525 0.021854 -0.025205
27 0.013206 -0.077945 0.003352
28 -0.010798 0.033890 -0.010271
29 0.001787 0.012393 0.139918
30 0.004572 0.012443 -0.010414
31 -0.000590 -0.014847 0.028680
32 0.022013 0.054510 -0.000553
33 0.026959 -0.032493 0.036504
34 0.003936 0.035280 0.012618
35 -0.020666 -0.005262 0.007656
36 -0.004774 -0.010940 0.017676
37 -0.013964 -0.023454 0.067386
38 -0.012210 0.028482 -0.007050
39 0.011398 0.002886 0.034295
40 0.004870 0.007298 -0.014434
41 -0.018824 0.001052 0.051729
42 -0.003128 0.013955 -0.003058
43 -0.002812 -0.001052 0.008850
44 0.016884 0.001601 0.015293
45 0.011308 0.010952 -0.094793
46 0.004994 -0.033267 0.060112
47 -0.016227 0.065875 0.009298
48 -0.017282 0.028567 -0.005682
49 -0.000585 -0.005093 0.692551
50 -0.000594 -0.068750 0.267177
51 0.001103 0.005994 0.086877
52 0.066808 -0.063559 0.374355
53 0.000539 0.003610 0.076292
54 -0.064882 -0.071950 0.365537
55 -0.047056 0.129499 0.573308
56 0.027856 -0.019462 0.160412
57 0.041752 0.126891 0.511208
58 -0.030394 -0.030183 0.102477
59 -0.001535 0.025534 0.156851
60 0.000177 0.039957 0.035083
61 -0.013104 0.031989 0.167531
62 -0.003571 -0.065591 -0.040167
63 0.077731 0.019319 0.078225
64 0.020401 -0.007392 0.008044
65 -0.055925 0.013648 0.082832
66 -0.007907 -0.009067 0.015387
67 -0.002933 -0.055244 -0.102180
68 -0.002241 0.069722 -0.153926
69 -0.053809 -0.079410 -0.110752
70 -0.023119 0.062443 -0.061988
71 0.060731 -0.078447 -0.117804
72 0.027852 0.071013 -0.067981
73 0.001540 -0.000325 -0.054770
74 -0.001062 0.016462 -0.013878
75 -0.004850 0.000724 -0.036243
76 -0.001238 0.014557 0.008531
77 0.007711 0.000496 -0.040420
78 0.007346 0.012341 -0.001776
79 0.000602 0.010168 0.023062
80 0.000583 -0.014607 0.014851
81 0.007326 0.017467 -0.009792
82 0.005787 -0.015082 0.013956
83 -0.005124 0.017795 -0.004183
84 -0.004914 -0.017733 0.021763
85 -0.005099 0.034699 0.101938
86 -0.003661 0.039935 0.077006
87 -0.002048 0.034216 0.094733
88 -0.004036 0.042863 0.076925
89 0.005008 0.033005 0.109418
90 0.004703 0.039266 0.082171
91 -0.008209 -0.027805 -0.103190
92 -0.001583 -0.010670 -0.108346
93 0.000552 -0.029693 -0.100181
94 0.001283 -0.007424 -0.104323
95 0.006736 -0.030730 -0.111543
96 -0.000225 -0.005424 -0.105459
97 0.000250 0.023745 0.155237
98 0.001109 0.019636 0.160581
99 0.001267 0.023051 0.152023
100 0.001365 0.020663 0.159578
101 -0.000945 0.021909 0.151743
102 -0.000808 0.020048 0.160199
103 0.002089 -0.014717 0.013582
104 0.002097 -0.021360 0.014998
105 -0.002916 -0.014379 0.015101
106 -0.001417 -0.019589 0.013567
107 0.001201 -0.013363 0.016172
108 0.000506 -0.018809 0.017148
109 0.001547 -0.170108 -0.168052
110 0.000791 -0.169583 -0.172496
111 -0.001581 -0.169154 -0.168362
112 -0.000854 -0.168978 -0.171977
113 -0.001027 -0.168110 -0.168144
114 -0.000856 -0.170701 -0.171673
115 -0.001740 0.067568 -0.202018
116 -0.001812 0.071869 -0.203474
117 0.000985 0.067182 -0.200804
118 -0.000046 0.070127 -0.204476
119 0.000452 0.065389 -0.204582
120 -0.000008 0.071345 -0.203309
121 -0.000601 0.067686 -0.342155
122 -0.000407 0.066090 -0.338824
123 0.000012 0.068599 -0.337110
124 0.000261 0.067062 -0.335702
125 0.000438 0.067058 -0.350064
126 0.000348 0.064776 -0.350174
127 -0.000087 -0.029879 -0.205349
128 -0.000014 -0.030607 -0.207568
129 0.000039 -0.030744 -0.210317
130 -0.000043 -0.031093 -0.209749
131 0.000062 -0.028757 -0.197046
132 -0.000010 -0.028988 -0.195958
133 -0.033593 -0.251917 -0.025586
----------------------------------------
Tot 0.020462 -0.178000 -1.109976
----------------------------------------
Max 0.692551
Res 0.100105 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.312152 constrained
Stress-tensor-Voigt (kbar): -19.59 -18.94 -9.37 0.02 -0.42 -0.00
(Free)E + p*V (eV/cell) -117928.4519
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 6.759 1.815 -0.020 1.735 1.747 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
2 6.749 1.847 -0.027 1.662 1.903 1.624 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.845 -0.026 1.644 1.896 1.644 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.748 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.896 1.644 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.761 1.844 -0.027 1.630 1.928 1.655 -0.077 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.741 1.846 -0.026 1.633 1.892 1.652 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.758 1.815 -0.020 1.735 1.747 1.733 -0.096 -0.084 -0.100
0.007 0.004 0.003 0.006 0.008
10 6.748 1.847 -0.027 1.662 1.902 1.624 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.866 -0.033 1.660 1.869 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.006 0.007 0.006
12 6.769 1.819 -0.023 1.749 1.743 1.737 -0.108 -0.084 -0.094
0.009 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.757 1.741 1.745 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.792 1.859 -0.040 1.757 1.740 1.745 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.041 1.749 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.783 1.747 1.771 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.041 1.757 1.739 1.756 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.793 1.859 -0.040 1.748 1.755 1.742 -0.099 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.774 1.739 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.794 1.859 -0.040 1.749 1.756 1.742 -0.100 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.823 1.860 -0.045 1.775 1.740 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.794 1.860 -0.041 1.745 1.749 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.794 1.859 -0.041 1.744 1.756 1.746 -0.099 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.810 1.855 -0.040 1.759 1.753 1.759 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 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 1.760 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 1.768 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 -0.043 1.772 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 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.757 1.760 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 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 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -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 1.766 1.763 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 1.762 1.772 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.154 0.359 0.222 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.134 0.304 0.261 1.954 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.154 0.360 0.221 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.230 0.229 0.213
16 11.134 0.306 0.261 1.954 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.151 0.306 0.291 1.979 1.968 1.969 1.982 1.968 0.006
0.008 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.339 0.234 1.957 1.981 1.968 1.977 1.968 0.008
0.006 0.010 0.008 0.009 0.203 0.232 0.243
19 11.148 0.326 0.248 1.951 1.974 1.966 1.975 1.960 0.010
0.009 0.011 0.008 0.010 0.235 0.235 0.230
20 11.153 0.297 0.300 1.971 1.977 1.968 1.970 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.220
21 11.148 0.326 0.248 1.951 1.974 1.966 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.235 0.235 0.230
22 11.153 0.297 0.299 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.220
23 11.131 0.320 0.248 1.955 1.974 1.959 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
24 11.165 0.328 0.251 1.965 1.974 1.970 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.206 0.392 0.209 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.236
38 11.180 0.368 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.223 0.229
39 11.167 0.333 0.237 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 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 0.235 0.225 0.230
41 11.167 0.333 0.237 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.190 0.375 0.216 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
43 11.199 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.182 0.344 0.235 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.230 0.237
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.230
47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.341 0.238 1.976 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 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 11.161 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 11.177 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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 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 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.231 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 0.006
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 11.169 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 11.170 0.321 0.244 1.975 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 0.228 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 0.228 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 0.200 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 2.045 0.508 0.035 0.204 0.232 0.209 0.113 0.073 0.113
0.139 0.104 0.071 0.104 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 394 MB
siesta: ==============================
Begin CG move = 48
==============================
outcoor: Atomic coordinates (fractional):
0.46626334 0.42548828 0.37996763 1 1 O
0.48376550 0.91035991 0.37666829 1 2 O
0.98726335 0.16871896 0.37569705 1 3 O
0.98126975 0.67245270 0.37962380 1 4 O
0.64792894 0.16892999 0.37570167 1 5 O
0.65425702 0.67265292 0.37955490 1 6 O
0.81723156 0.42053724 0.37859568 1 7 O
0.81745074 0.92254093 0.37420575 1 8 O
0.16901860 0.42534658 0.38004532 1 9 O
0.15187314 0.91059968 0.37674785 1 10 O
0.31795681 0.15682991 0.37919932 1 11 O
0.31776497 0.64641910 0.38026675 1 12 O
0.65056599 0.33760927 0.37011036 2 13 Zn
0.65314326 0.83604215 0.36611557 2 14 Zn
0.98428698 0.33763351 0.37026763 2 15 Zn
0.98216721 0.83624177 0.36627753 2 16 Zn
0.31763166 0.30642217 0.36167815 2 17 Zn
0.31776043 0.82667140 0.36788563 2 18 Zn
0.48464866 0.07798513 0.36690592 2 19 Zn
0.50745366 0.59740994 0.36076448 2 20 Zn
0.15100042 0.07805037 0.36680684 2 21 Zn
0.12803351 0.59737292 0.36081499 2 22 Zn
0.81755245 0.08923978 0.36558567 2 23 Zn
0.81773125 0.58752703 0.36815847 2 24 Zn
0.64813209 0.33747935 0.32584179 1 25 O
0.65105997 0.82840275 0.32297137 1 26 O
0.98759716 0.33723066 0.32591273 1 27 O
0.98447182 0.82848395 0.32304884 1 28 O
0.31780988 0.32988468 0.32123916 1 29 O
0.31759914 0.82982466 0.32451207 1 30 O
0.48585024 0.08223787 0.32270832 1 31 O
0.48400516 0.58332077 0.32074139 1 32 O
0.14956750 0.08222884 0.32271247 1 33 O
0.15159367 0.58347274 0.32079541 1 34 O
0.81766963 0.08582322 0.32185904 1 35 O
0.81782331 0.58147687 0.32395151 1 36 O
0.81804254 0.41290901 0.31084308 2 37 Zn
0.81782750 0.91513745 0.30973030 2 38 Zn
0.14956733 0.41309547 0.30868379 2 39 Zn
0.15071252 0.91343145 0.30972613 2 40 Zn
0.48586723 0.41313981 0.30858578 2 41 Zn
0.48463250 0.91341455 0.30969014 2 42 Zn
0.65048249 0.17129515 0.30934837 2 43 Zn
0.65790457 0.66363790 0.30755557 2 44 Zn
0.31765892 0.16065146 0.30817044 2 45 Zn
0.31772201 0.67096162 0.30724664 2 46 Zn
0.98509691 0.17061096 0.30942227 2 47 Zn
0.97841062 0.66357314 0.30778183 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
0.31818500 0.50183308 0.39167505 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 -7.0721 D
Electric field for dipole correction = 0.000000 0.000000 0.001955 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.1683 -117981.1187 -117981.1946 0.0613 -5.0526
Dipole moment in unit cell = 0.0000 0.0000 -7.8631 D
Electric field for dipole correction = 0.000000 0.000000 0.002173 Ry/Bohr/e
siesta: 2 -117981.7139 -117981.1169 -117981.1946 1.3603 -4.8470
Dipole moment in unit cell = 0.0000 0.0000 -7.1175 D
Electric field for dipole correction = 0.000000 0.000000 0.001967 Ry/Bohr/e
siesta: 3 -117981.1665 -117981.1212 -117981.1649 0.0568 -5.0513
Dipole moment in unit cell = 0.0000 0.0000 -7.1486 D
Electric field for dipole correction = 0.000000 0.000000 0.001976 Ry/Bohr/e
siesta: 4 -117981.1663 -117981.1232 -117981.1990 0.0526 -5.0502
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: 5 -117981.1625 -117981.1328 -117981.2078 0.0349 -5.0591
Dipole moment in unit cell = 0.0000 0.0000 -7.1946 D
Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e
siesta: 6 -117981.1643 -117981.1402 -117981.2164 0.0196 -5.0638
Dipole moment in unit cell = 0.0000 0.0000 -7.3073 D
Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e
siesta: 7 -117981.1646 -117981.1452 -117981.2220 0.0121 -5.0574
Dipole moment in unit cell = 0.0000 0.0000 -7.3008 D
Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e
siesta: 8 -117981.1644 -117981.1473 -117981.2220 0.0086 -5.0595
Dipole moment in unit cell = 0.0000 0.0000 -7.2435 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 9 -117981.1617 -117981.1505 -117981.2255 0.0073 -5.0640
Dipole moment in unit cell = 0.0000 0.0000 -7.2640 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 10 -117981.1605 -117981.1526 -117981.2292 0.0049 -5.0590
Dipole moment in unit cell = 0.0000 0.0000 -7.2458 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 11 -117981.1601 -117981.1531 -117981.2295 0.0053 -5.0606
Dipole moment in unit cell = 0.0000 0.0000 -7.2076 D
Electric field for dipole correction = 0.000000 0.000000 0.001992 Ry/Bohr/e
siesta: 12 -117981.1599 -117981.1546 -117981.2314 0.0022 -5.0631
Dipole moment in unit cell = 0.0000 0.0000 -7.2067 D
Electric field for dipole correction = 0.000000 0.000000 0.001992 Ry/Bohr/e
siesta: 13 -117981.1603 -117981.1558 -117981.2328 0.0048 -5.0617
Dipole moment in unit cell = 0.0000 0.0000 -7.1907 D
Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e
siesta: 14 -117981.1603 -117981.1566 -117981.2331 0.0021 -5.0620
Dipole moment in unit cell = 0.0000 0.0000 -7.1947 D
Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e
siesta: 15 -117981.1603 -117981.1566 -117981.2331 0.0020 -5.0615
Dipole moment in unit cell = 0.0000 0.0000 -7.1917 D
Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e
siesta: 16 -117981.1602 -117981.1576 -117981.2339 0.0020 -5.0600
Dipole moment in unit cell = 0.0000 0.0000 -7.1935 D
Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e
siesta: 17 -117981.1603 -117981.1579 -117981.2343 0.0016 -5.0593
Dipole moment in unit cell = 0.0000 0.0000 -7.1924 D
Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e
siesta: 18 -117981.1603 -117981.1583 -117981.2347 0.0007 -5.0589
Dipole moment in unit cell = 0.0000 0.0000 -7.1955 D
Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e
siesta: 19 -117981.1602 -117981.1585 -117981.2350 0.0006 -5.0587
Dipole moment in unit cell = 0.0000 0.0000 -7.1943 D
Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e
siesta: 20 -117981.1602 -117981.1589 -117981.2354 0.0005 -5.0592
Dipole moment in unit cell = 0.0000 0.0000 -7.1937 D
Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e
siesta: 21 -117981.1602 -117981.1590 -117981.2355 0.0005 -5.0592
Dipole moment in unit cell = 0.0000 0.0000 -7.1938 D
Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e
siesta: 22 -117981.1602 -117981.1591 -117981.2356 0.0006 -5.0592
Dipole moment in unit cell = 0.0000 0.0000 -7.1942 D
Electric field for dipole correction = 0.000000 0.000000 0.001988 Ry/Bohr/e
siesta: 23 -117981.1601 -117981.1594 -117981.2359 0.0004 -5.0594
Dipole moment in unit cell = 0.0000 0.0000 -7.1951 D
Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e
siesta: E_KS(eV) = -117981.1593
siesta: Atomic forces (eV/Ang):
1 -0.409184 0.253599 0.213847
2 -0.094424 0.129444 -0.056273
3 0.059625 -0.038542 0.084137
4 0.157493 -0.065286 -0.033946
5 -0.035483 -0.050871 0.090452
6 -0.173326 -0.105301 -0.025508
7 0.031521 0.248457 0.105249
8 0.016868 0.021385 0.038315
9 0.512993 0.308654 0.223458
10 0.076742 0.102824 -0.067018
11 -0.039016 -0.034346 0.011053
12 0.003044 0.516712 -0.128302
13 -0.028407 0.034475 -0.255493
14 -0.072633 0.024180 0.010422
15 0.070495 0.030162 -0.279382
16 0.091753 0.001556 0.024435
17 -0.003960 0.166627 -0.199912
18 -0.016784 0.326084 0.033214
19 0.081701 -0.097036 0.104529
20 0.105875 0.001693 0.029993
21 -0.105095 -0.077793 0.130167
22 -0.083082 -0.018181 0.077557
23 0.011551 0.045559 -0.058128
24 -0.000636 -0.004091 -0.008160
25 -0.040660 -0.153218 -0.094859
26 0.016437 -0.002639 -0.077215
27 0.024210 -0.156126 -0.085865
28 -0.025556 0.008189 -0.047299
29 -0.003212 0.004735 0.213775
30 0.012718 -0.071015 0.033699
31 -0.118377 -0.014625 0.035677
32 -0.019958 0.056089 -0.053844
33 0.153021 -0.035595 0.051726
34 0.055967 0.009575 -0.033141
35 -0.019920 -0.079257 0.056948
36 -0.002814 -0.025592 0.034072
37 -0.035240 -0.047670 0.082427
38 -0.021133 0.060173 -0.025819
39 0.000337 -0.047544 0.144770
40 0.020808 -0.001907 -0.007488
41 0.004760 -0.049840 0.177201
42 -0.014978 0.010405 0.021910
43 -0.042642 0.016871 0.038906
44 0.030677 0.024863 0.041593
45 0.018591 -0.017516 -0.132263
46 0.014361 -0.090250 0.142167
47 -0.004130 0.197231 0.032669
48 -0.032857 0.054036 -0.028947
49 -0.001509 -0.006069 0.722341
50 -0.001508 -0.070832 0.287327
51 -0.001876 0.022172 0.051585
52 0.062404 -0.069144 0.365428
53 0.004785 0.020332 0.009216
54 -0.059658 -0.079212 0.351213
55 -0.045962 0.142667 0.573198
56 0.027896 -0.016217 0.153719
57 0.040405 0.132933 0.507642
58 -0.032501 -0.027777 0.118455
59 -0.001218 0.012732 0.262821
60 0.001837 0.034248 -0.009515
61 -0.013118 0.033795 0.170889
62 0.002080 -0.073515 -0.044194
63 0.057621 0.034152 0.090745
64 0.024395 -0.001496 -0.001268
65 -0.035639 0.027253 0.093242
66 -0.016703 -0.005629 0.009464
67 -0.007337 -0.089156 -0.093613
68 -0.004007 0.080979 -0.158252
69 -0.062283 -0.084116 -0.113131
70 -0.024828 0.064034 -0.062826
71 0.073848 -0.084230 -0.124815
72 0.031099 0.077508 -0.072259
73 0.001172 -0.000516 -0.055294
74 -0.001881 0.016862 -0.013729
75 -0.002055 -0.001365 -0.040769
76 -0.001659 0.014719 0.014147
77 0.005322 -0.001356 -0.045731
78 0.008679 0.012570 0.001482
79 0.001234 0.015083 0.023127
80 0.001022 -0.016740 0.017254
81 0.008429 0.018592 -0.009923
82 0.005942 -0.015884 0.013407
83 -0.006799 0.019440 -0.003406
84 -0.005488 -0.019150 0.022690
85 -0.003861 0.033539 0.102747
86 -0.004489 0.041119 0.076741
87 -0.002360 0.032476 0.100069
88 -0.004789 0.043998 0.074403
89 0.004078 0.031646 0.109972
90 0.006265 0.040333 0.080566
91 -0.008208 -0.029081 -0.104358
92 -0.002408 -0.008595 -0.107933
93 0.000911 -0.029844 -0.099905
94 0.001797 -0.007001 -0.103953
95 0.006369 -0.032597 -0.113539
96 0.000083 -0.003383 -0.105473
97 0.000318 0.024112 0.154817
98 0.001264 0.019384 0.161461
99 0.001022 0.023360 0.151586
100 0.001516 0.020419 0.159861
101 -0.000809 0.022258 0.151489
102 -0.001105 0.019852 0.160754
103 0.001998 -0.014608 0.013877
104 0.001969 -0.021480 0.014916
105 -0.002873 -0.014052 0.015580
106 -0.001428 -0.019975 0.013373
107 0.001231 -0.013131 0.016445
108 0.000647 -0.019219 0.016792
109 0.001476 -0.170113 -0.167716
110 0.000873 -0.169570 -0.172974
111 -0.001578 -0.169201 -0.167978
112 -0.001037 -0.169019 -0.172305
113 -0.000953 -0.168080 -0.168013
114 -0.000749 -0.170745 -0.171795
115 -0.001732 0.067251 -0.202021
116 -0.001728 0.072084 -0.203403
117 0.001058 0.066866 -0.200887
118 -0.000052 0.070388 -0.204530
119 0.000371 0.065020 -0.204573
120 -0.000082 0.071742 -0.203472
121 -0.000563 0.067795 -0.342230
122 -0.000426 0.065971 -0.338795
123 -0.000006 0.068659 -0.337231
124 0.000236 0.066993 -0.335694
125 0.000430 0.067154 -0.350170
126 0.000395 0.064669 -0.350164
127 -0.000084 -0.029850 -0.205292
128 -0.000020 -0.030614 -0.207508
129 0.000037 -0.030720 -0.210277
130 -0.000048 -0.031097 -0.209687
131 0.000061 -0.028736 -0.196993
132 0.000001 -0.029001 -0.195898
133 -0.120083 -1.092948 -0.083564
----------------------------------------
Tot 0.033118 0.151425 -1.066712
----------------------------------------
Max 1.092948
Res 0.131721 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.092948 constrained
Stress-tensor-Voigt (kbar): -19.46 -18.83 -9.35 0.04 -0.29 0.01
(Free)E + p*V (eV/cell) -117928.6870
Target enthalpy (eV/cell) -117981.2359
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.753 1.814 -0.019 1.732 1.749 1.726 -0.095 -0.084 -0.098
0.007 0.004 0.003 0.006 0.008
2 6.744 1.847 -0.026 1.660 1.900 1.622 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.743 1.845 -0.026 1.644 1.896 1.645 -0.075 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.748 1.865 -0.033 1.633 1.864 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.744 1.845 -0.026 1.644 1.898 1.645 -0.075 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.764 1.843 -0.027 1.630 1.932 1.655 -0.077 -0.144 -0.075
0.007 0.006 0.003 0.006 0.006
8 6.742 1.846 -0.026 1.632 1.894 1.653 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.749 1.813 -0.019 1.730 1.749 1.721 -0.094 -0.084 -0.097
0.006 0.004 0.003 0.006 0.008
10 6.744 1.848 -0.026 1.660 1.899 1.623 -0.078 -0.138 -0.073
0.006 0.006 0.004 0.006 0.006
11 6.750 1.865 -0.033 1.661 1.873 1.636 -0.071 -0.133 -0.078
0.006 0.006 0.006 0.007 0.007
12 6.784 1.820 -0.026 1.765 1.746 1.741 -0.113 -0.085 -0.095
0.009 0.008 0.004 0.004 0.006
25 6.788 1.859 -0.039 1.756 1.738 1.743 -0.101 -0.104 -0.096
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.754 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.787 1.859 -0.039 1.756 1.737 1.742 -0.101 -0.104 -0.096
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.041 1.750 1.754 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.830 1.859 -0.046 1.779 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 1.757 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.792 1.859 -0.040 1.747 1.756 1.740 -0.099 -0.108 -0.097
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.776 1.737 1.774 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.794 1.859 -0.040 1.749 1.757 1.741 -0.100 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.823 1.860 -0.045 1.777 1.738 1.774 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.795 1.860 -0.041 1.744 1.752 1.753 -0.099 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.796 1.859 -0.041 1.744 1.757 1.747 -0.099 -0.108 -0.098
0.007 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.830 1.854 -0.043 1.772 1.759 1.769 -0.106 -0.104 -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 6.831 1.854 -0.043 1.773 1.760 1.770 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.769 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.756 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 1.768 1.761 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.756 1.755 1.761 -0.101 -0.107 -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 6.822 1.856 -0.042 1.763 1.763 1.763 -0.104 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.770 1.762 1.772 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.771 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.149 0.355 0.223 1.968 1.981 1.969 1.981 1.959 0.009
0.007 0.009 0.006 0.009 0.230 0.230 0.213
14 11.133 0.303 0.262 1.955 1.973 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.150 0.357 0.222 1.968 1.981 1.969 1.982 1.959 0.009
0.007 0.009 0.006 0.009 0.230 0.229 0.213
16 11.135 0.306 0.261 1.955 1.973 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.150 0.305 0.291 1.979 1.967 1.970 1.982 1.968 0.007
0.007 0.009 0.006 0.004 0.223 0.232 0.200
18 11.149 0.340 0.233 1.957 1.981 1.969 1.977 1.970 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.244
19 11.148 0.328 0.246 1.951 1.974 1.966 1.975 1.961 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.229
20 11.154 0.298 0.300 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.218
21 11.149 0.329 0.246 1.951 1.974 1.966 1.975 1.961 0.010
0.009 0.010 0.008 0.010 0.235 0.235 0.229
22 11.154 0.298 0.300 1.971 1.977 1.968 1.970 1.977 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.218
23 11.129 0.317 0.249 1.955 1.974 1.960 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.230
24 11.164 0.327 0.251 1.965 1.973 1.970 1.977 1.951 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.237
37 11.209 0.396 0.208 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.225 0.237
38 11.182 0.370 0.217 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.223 0.229
39 11.169 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.232
40 11.189 0.374 0.216 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.167 0.334 0.237 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.232
42 11.189 0.375 0.216 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.006 0.008 0.005 0.006 0.231 0.223 0.236
44 11.184 0.343 0.237 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.186 0.351 0.231 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.229 0.230 0.237
46 11.169 0.336 0.235 1.976 1.978 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.230
47 11.198 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.236
48 11.183 0.340 0.238 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.226 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.232
63 11.168 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.160 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
65 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
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 0.334 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 0.228
68 11.177 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 0.231 0.231
69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.231 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 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.233 0.231 0.229
72 11.172 0.341 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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.169 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 11.170 0.321 0.244 1.975 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 0.228 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 0.006 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 0.005 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 0.514 0.034 0.202 0.232 0.211 0.110 0.073 0.116
0.140 0.105 0.070 0.103 0.138
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 398 MB
siesta: ==============================
Begin CG move = 49
==============================
outcoor: Atomic coordinates (fractional):
0.46543617 0.42657523 0.38025998 1 1 O
0.48468058 0.91181891 0.37647729 1 2 O
0.98768778 0.16941275 0.37568352 1 3 O
0.98220611 0.67231299 0.37963928 1 4 O
0.64772368 0.16953610 0.37571324 1 5 O
0.65317047 0.67244133 0.37963037 1 6 O
0.81754274 0.42168258 0.37850152 1 7 O
0.81755794 0.92265963 0.37427689 1 8 O
0.17003912 0.42658493 0.38036256 1 9 O
0.15089161 0.91185432 0.37655676 1 10 O
0.31777805 0.15714609 0.37938421 1 11 O
0.31776724 0.64777984 0.38024844 1 12 O
0.65103173 0.33802206 0.36963343 2 13 Zn
0.65323703 0.83582705 0.36615311 2 14 Zn
0.98427180 0.33803401 0.36978194 2 15 Zn
0.98211906 0.83593768 0.36630643 2 16 Zn
0.31766606 0.30730553 0.36175128 2 17 Zn
0.31774443 0.83070413 0.36789955 2 18 Zn
0.48483134 0.07864997 0.36672279 2 19 Zn
0.50672885 0.59745861 0.36088597 2 20 Zn
0.15070425 0.07866236 0.36666550 2 21 Zn
0.12876001 0.59740413 0.36092539 2 22 Zn
0.81766182 0.08947555 0.36556606 2 23 Zn
0.81766572 0.58817403 0.36815021 2 24 Zn
0.64841494 0.33615537 0.32550027 1 25 O
0.65097635 0.82808717 0.32286669 1 26 O
0.98724983 0.33657373 0.32561154 1 27 O
0.98454141 0.82811458 0.32295769 1 28 O
0.31774605 0.32944396 0.32141153 1 29 O
0.31763818 0.82906025 0.32463124 1 30 O
0.48474239 0.08218671 0.32263747 1 31 O
0.48373370 0.58259105 0.32075897 1 32 O
0.15058091 0.08227768 0.32264256 1 33 O
0.15182560 0.58262235 0.32080115 1 34 O
0.81778649 0.08486160 0.32195555 1 35 O
0.81777271 0.58138604 0.32392950 1 36 O
0.81783912 0.41299191 0.31070041 2 37 Zn
0.81783374 0.91456469 0.30967218 2 38 Zn
0.14973535 0.41273601 0.30879569 2 39 Zn
0.15094272 0.91325167 0.30975524 2 40 Zn
0.48577847 0.41271849 0.30878099 2 41 Zn
0.48439885 0.91320452 0.30974158 2 42 Zn
0.65031166 0.17068978 0.30934746 2 43 Zn
0.65709636 0.66342892 0.30760115 2 44 Zn
0.31766118 0.16060977 0.30778409 2 45 Zn
0.31772163 0.67040549 0.30736390 2 46 Zn
0.98516381 0.17061101 0.30942941 2 47 Zn
0.97891803 0.66341365 0.30774651 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
0.31795659 0.50115324 0.39184574 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 -7.2876 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2125 -117981.2396 -117981.3161 0.0265 -5.0854
Dipole moment in unit cell = 0.0000 0.0000 -9.5198 D
Electric field for dipole correction = 0.000000 0.000000 0.002631 Ry/Bohr/e
siesta: 2 -117981.9153 -117981.1235 -117981.2009 1.0633 -4.5414
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: 3 -117981.2106 -117981.2367 -117981.3149 0.0246 -5.0732
Dipole moment in unit cell = 0.0000 0.0000 -7.4234 D
Electric field for dipole correction = 0.000000 0.000000 0.002052 Ry/Bohr/e
siesta: 4 -117981.2103 -117981.2351 -117981.3101 0.0234 -5.0686
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: 5 -117981.2075 -117981.2331 -117981.3076 0.0205 -5.0733
Dipole moment in unit cell = 0.0000 0.0000 -7.2594 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 6 -117981.2061 -117981.2270 -117981.3029 0.0143 -5.0756
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: 7 -117981.2081 -117981.2149 -117981.2926 0.0079 -5.0624
Dipole moment in unit cell = 0.0000 0.0000 -7.2697 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 8 -117981.2083 -117981.2124 -117981.2875 0.0067 -5.0647
Dipole moment in unit cell = 0.0000 0.0000 -7.2338 D
Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e
siesta: 9 -117981.2072 -117981.2077 -117981.2831 0.0048 -5.0683
Dipole moment in unit cell = 0.0000 0.0000 -7.2337 D
Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e
siesta: 10 -117981.2071 -117981.2072 -117981.2830 0.0056 -5.0686
Dipole moment in unit cell = 0.0000 0.0000 -7.2413 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 11 -117981.2068 -117981.2049 -117981.2807 0.0045 -5.0691
Dipole moment in unit cell = 0.0000 0.0000 -7.2566 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 12 -117981.2065 -117981.2043 -117981.2798 0.0044 -5.0685
Dipole moment in unit cell = 0.0000 0.0000 -7.2742 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 13 -117981.2056 -117981.2034 -117981.2788 0.0023 -5.0677
Dipole moment in unit cell = 0.0000 0.0000 -7.2922 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 14 -117981.2056 -117981.2033 -117981.2792 0.0022 -5.0667
Dipole moment in unit cell = 0.0000 0.0000 -7.2871 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 15 -117981.2055 -117981.2034 -117981.2792 0.0019 -5.0676
Dipole moment in unit cell = 0.0000 0.0000 -7.2772 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 16 -117981.2053 -117981.2039 -117981.2797 0.0015 -5.0706
Dipole moment in unit cell = 0.0000 0.0000 -7.2789 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 17 -117981.2053 -117981.2039 -117981.2799 0.0010 -5.0708
Dipole moment in unit cell = 0.0000 0.0000 -7.2813 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 18 -117981.2052 -117981.2041 -117981.2801 0.0006 -5.0710
Dipole moment in unit cell = 0.0000 0.0000 -7.2817 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 19 -117981.2053 -117981.2041 -117981.2801 0.0006 -5.0709
Dipole moment in unit cell = 0.0000 0.0000 -7.2801 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 20 -117981.2053 -117981.2041 -117981.2801 0.0005 -5.0707
Dipole moment in unit cell = 0.0000 0.0000 -7.2807 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2043
siesta: Atomic forces (eV/Ang):
1 -0.068935 0.043308 0.052240
2 -0.073313 0.060216 -0.001859
3 -0.017964 -0.027647 0.062019
4 0.017969 -0.029978 -0.022431
5 0.020881 -0.035935 0.057880
6 -0.018731 -0.041065 -0.024750
7 0.005429 0.070072 0.072073
8 0.005160 0.011722 0.017148
9 0.099429 0.056805 0.044782
10 0.065601 0.063933 -0.010874
11 -0.010399 0.020724 -0.054841
12 0.001811 0.148035 -0.024004
13 -0.039544 0.011020 -0.042147
14 -0.040507 0.025335 -0.006736
15 0.054685 0.014584 -0.093947
16 0.045061 0.014887 0.000158
17 -0.001188 0.070799 -0.115066
18 -0.008122 -0.304137 0.035216
19 0.003062 -0.042829 0.094005
20 0.005944 0.011386 -0.001185
21 -0.006954 -0.051318 0.082328
22 -0.000648 0.010586 0.016314
23 0.001661 0.026911 -0.001858
24 0.003735 0.018864 -0.002016
25 -0.019425 -0.030001 0.015153
26 0.007825 0.021161 -0.026394
27 0.013336 -0.080884 0.002873
28 -0.011344 0.033343 -0.011345
29 0.001959 0.013097 0.144343
30 0.004788 0.009397 -0.009270
31 -0.003155 -0.015332 0.029766
32 0.021529 0.053660 -0.001688
33 0.029406 -0.033371 0.037963
34 0.005182 0.033728 0.011368
35 -0.020307 -0.007490 0.010971
36 -0.004988 -0.011214 0.019471
37 -0.014322 -0.022891 0.068207
38 -0.012342 0.029062 -0.007584
39 0.011107 0.002398 0.036020
40 0.005799 0.007472 -0.013838
41 -0.016991 -0.001243 0.060763
42 -0.003215 0.013974 -0.002455
43 -0.003899 -0.000272 0.009627
44 0.016862 0.002309 0.015750
45 0.011502 0.010290 -0.099249
46 0.005380 -0.033747 0.061945
47 -0.016279 0.069102 0.009682
48 -0.015816 0.029101 -0.005607
49 -0.000612 -0.004791 0.692455
50 -0.000546 -0.068402 0.267286
51 0.001529 0.006977 0.084848
52 0.066695 -0.063790 0.373969
53 0.000190 0.004820 0.073526
54 -0.064832 -0.072222 0.364750
55 -0.047149 0.129270 0.572257
56 0.027651 -0.019149 0.159697
57 0.041998 0.126303 0.510283
58 -0.030193 -0.029765 0.102413
59 -0.001654 0.024790 0.158863
60 0.000208 0.039936 0.033383
61 -0.013157 0.032375 0.168136
62 -0.003481 -0.065976 -0.039754
63 0.077540 0.019809 0.078897
64 0.020732 -0.007507 0.008250
65 -0.055675 0.014122 0.083308
66 -0.008312 -0.009209 0.015616
67 -0.002980 -0.056004 -0.101238
68 -0.002234 0.070007 -0.153739
69 -0.054148 -0.079555 -0.110226
70 -0.023266 0.062402 -0.061880
71 0.061125 -0.078660 -0.117347
72 0.027983 0.071088 -0.067875
73 0.001522 -0.000561 -0.054790
74 -0.001077 0.016454 -0.014103
75 -0.004851 0.000648 -0.036267
76 -0.001377 0.014615 0.008597
77 0.007758 0.000472 -0.040465
78 0.007496 0.012408 -0.001731
79 0.000569 0.010199 0.023120
80 0.000574 -0.014642 0.014932
81 0.007468 0.017492 -0.010043
82 0.005874 -0.015011 0.013881
83 -0.005245 0.017820 -0.004460
84 -0.004980 -0.017632 0.021700
85 -0.005106 0.034679 0.101966
86 -0.003724 0.039939 0.077037
87 -0.002049 0.034215 0.094800
88 -0.004051 0.042868 0.076842
89 0.005018 0.032985 0.109452
90 0.004781 0.039270 0.082195
91 -0.008167 -0.027811 -0.103145
92 -0.001620 -0.010626 -0.108324
93 0.000552 -0.029644 -0.100027
94 0.001297 -0.007415 -0.104289
95 0.006695 -0.030757 -0.111503
96 -0.000198 -0.005385 -0.105439
97 0.000236 0.023745 0.155282
98 0.001112 0.019629 0.160604
99 0.001274 0.023091 0.152053
100 0.001360 0.020661 0.159615
101 -0.000938 0.021945 0.151787
102 -0.000804 0.020060 0.160218
103 0.002089 -0.014724 0.013652
104 0.002085 -0.021340 0.015029
105 -0.002900 -0.014393 0.015127
106 -0.001391 -0.019585 0.013585
107 0.001165 -0.013392 0.016201
108 0.000505 -0.018808 0.017172
109 0.001545 -0.170129 -0.168131
110 0.000797 -0.169594 -0.172563
111 -0.001582 -0.169171 -0.168442
112 -0.000865 -0.168989 -0.172050
113 -0.001023 -0.168131 -0.168227
114 -0.000860 -0.170706 -0.171754
115 -0.001736 0.067563 -0.202105
116 -0.001804 0.071859 -0.203535
117 0.000983 0.067174 -0.200888
118 -0.000051 0.070117 -0.204534
119 0.000456 0.065387 -0.204639
120 -0.000012 0.071345 -0.203369
121 -0.000596 0.067695 -0.342181
122 -0.000409 0.066089 -0.338866
123 0.000010 0.068606 -0.337133
124 0.000265 0.067072 -0.335733
125 0.000425 0.067063 -0.350095
126 0.000348 0.064778 -0.350199
127 -0.000086 -0.029871 -0.205312
128 -0.000016 -0.030601 -0.207532
129 0.000039 -0.030738 -0.210283
130 -0.000044 -0.031086 -0.209713
131 0.000062 -0.028750 -0.197009
132 -0.000007 -0.028984 -0.195923
133 -0.035821 -0.269702 -0.027700
----------------------------------------
Tot 0.025098 -0.185435 -1.102857
----------------------------------------
Max 0.692455
Res 0.100311 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.304137 constrained
Stress-tensor-Voigt (kbar): -19.59 -18.93 -9.37 0.03 -0.42 -0.00
(Free)E + p*V (eV/cell) -117928.4547
Target enthalpy (eV/cell) -117981.2802
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 1.815 -0.020 1.735 1.747 1.734 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
2 6.749 1.847 -0.027 1.662 1.903 1.624 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.845 -0.026 1.644 1.896 1.644 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.748 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.896 1.644 -0.074 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.762 1.844 -0.027 1.630 1.928 1.655 -0.077 -0.143 -0.075
0.007 0.006 0.003 0.006 0.006
8 6.741 1.846 -0.026 1.633 1.892 1.652 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.758 1.815 -0.020 1.735 1.747 1.733 -0.096 -0.084 -0.100
0.007 0.004 0.003 0.006 0.008
10 6.748 1.847 -0.027 1.662 1.902 1.624 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.744 1.866 -0.033 1.660 1.869 1.632 -0.071 -0.132 -0.078
0.006 0.006 0.006 0.007 0.006
12 6.769 1.819 -0.023 1.750 1.743 1.738 -0.108 -0.084 -0.094
0.009 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.757 1.741 1.745 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.792 1.859 -0.040 1.757 1.740 1.745 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.041 1.749 1.755 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.006 0.008 0.007
29 6.830 1.859 -0.046 1.782 1.747 1.771 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.041 1.757 1.739 1.756 -0.100 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.793 1.859 -0.040 1.748 1.755 1.742 -0.099 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.774 1.739 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.794 1.859 -0.040 1.749 1.756 1.742 -0.100 -0.108 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.823 1.860 -0.045 1.775 1.740 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.794 1.860 -0.041 1.745 1.749 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.794 1.859 -0.041 1.744 1.756 1.746 -0.099 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.810 1.855 -0.040 1.759 1.753 1.759 -0.102 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.752 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 1.760 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 1.768 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 -0.043 1.772 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 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.757 1.760 -0.101 -0.108 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.826 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 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -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 1.766 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 1.762 1.772 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.764 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.154 0.359 0.222 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.134 0.304 0.261 1.954 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.154 0.360 0.221 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.230 0.229 0.213
16 11.134 0.306 0.261 1.954 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.151 0.306 0.291 1.979 1.968 1.970 1.982 1.968 0.006
0.008 0.009 0.006 0.004 0.223 0.231 0.200
18 11.146 0.339 0.234 1.957 1.981 1.968 1.977 1.968 0.008
0.006 0.010 0.008 0.009 0.203 0.232 0.243
19 11.148 0.326 0.248 1.951 1.974 1.966 1.975 1.960 0.010
0.009 0.011 0.008 0.010 0.235 0.235 0.230
20 11.153 0.297 0.300 1.971 1.977 1.968 1.970 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.220
21 11.148 0.326 0.248 1.951 1.974 1.966 1.975 1.961 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.230
22 11.153 0.297 0.300 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.220
23 11.130 0.320 0.248 1.955 1.974 1.959 1.974 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
24 11.165 0.328 0.251 1.965 1.974 1.970 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.206 0.392 0.209 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.236
38 11.180 0.368 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.223 0.229
39 11.167 0.333 0.237 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.190 0.376 0.216 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 0.333 0.237 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.190 0.375 0.216 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
43 11.199 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.182 0.344 0.234 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.230 0.237
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.230
47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.341 0.238 1.976 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 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 11.161 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 11.177 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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.233 0.231 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 0.006
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 11.169 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 11.170 0.321 0.244 1.975 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 0.228 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 0.228 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 0.200 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 2.046 0.508 0.035 0.204 0.232 0.209 0.113 0.073 0.113
0.139 0.104 0.071 0.104 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 18. Mean atomic displacement = 0.0102
* Maximum dynamic memory allocated = 400 MB
siesta: ==============================
Begin CG move = 50
==============================
outcoor: Atomic coordinates (fractional):
0.46545338 0.42623025 0.38016998 1 1 O
0.48375313 0.91136682 0.37657566 1 2 O
0.98735503 0.16890175 0.37576670 1 3 O
0.98182184 0.67222894 0.37960362 1 4 O
0.64795866 0.16902771 0.37577812 1 5 O
0.65362926 0.67233683 0.37956025 1 6 O
0.81741174 0.42144761 0.37863952 1 7 O
0.81753279 0.92265873 0.37426043 1 8 O
0.17010523 0.42623117 0.38025030 1 9 O
0.15180724 0.91152947 0.37664412 1 10 O
0.31780909 0.15708848 0.37921954 1 11 O
0.31777704 0.64784143 0.38022865 1 12 O
0.65054615 0.33786250 0.36983306 2 13 Zn
0.65294161 0.83607365 0.36612507 2 14 Zn
0.98461191 0.33789968 0.36992267 2 15 Zn
0.98241810 0.83617622 0.36629140 2 16 Zn
0.31764072 0.30721243 0.36157164 2 17 Zn
0.31770353 0.82697945 0.36793540 2 18 Zn
0.48475367 0.07807437 0.36693456 2 19 Zn
0.50714688 0.59749285 0.36082050 2 20 Zn
0.15081808 0.07806996 0.36684093 2 21 Zn
0.12837325 0.59744336 0.36088722 2 22 Zn
0.81761427 0.08949286 0.36557412 2 23 Zn
0.81772294 0.58793232 0.36815209 2 24 Zn
0.64814792 0.33669523 0.32569881 1 25 O
0.65106794 0.82836476 0.32288949 1 26 O
0.98751385 0.33649447 0.32577377 1 27 O
0.98443584 0.82848459 0.32299181 1 28 O
0.31779158 0.32974508 0.32149770 1 29 O
0.31764669 0.82951248 0.32455708 1 30 O
0.48530700 0.08213303 0.32271130 1 31 O
0.48400750 0.58325780 0.32074764 1 32 O
0.15022549 0.08207642 0.32272595 1 33 O
0.15173486 0.58324786 0.32081207 1 34 O
0.81760158 0.08532892 0.32191815 1 35 O
0.81776908 0.58137492 0.32396497 1 36 O
0.81785933 0.41282783 0.31085923 2 37 Zn
0.81775549 0.91501936 0.30969350 2 38 Zn
0.14971427 0.41293804 0.30878089 2 39 Zn
0.15085664 0.91338571 0.30972294 2 40 Zn
0.48572205 0.41293396 0.30875264 2 41 Zn
0.48450245 0.91338869 0.30971146 2 42 Zn
0.65037800 0.17100734 0.30935974 2 43 Zn
0.65762465 0.66355119 0.30759645 2 44 Zn
0.31772984 0.16068586 0.30786597 2 45 Zn
0.31775451 0.67052104 0.30737807 2 46 Zn
0.98502969 0.17097444 0.30943752 2 47 Zn
0.97855459 0.66365075 0.30775825 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
0.31785939 0.50009293 0.39172183 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 -7.3339 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2159 -117981.1800 -117981.2560 0.0216 -5.0531
Dipole moment in unit cell = 0.0000 0.0000 -4.2402 D
Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e
siesta: 2 -117983.2678 -117981.1787 -117981.2533 0.1453 -4.9168
Dipole moment in unit cell = 0.0000 0.0000 -7.2512 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 3 -117981.2129 -117981.1819 -117981.2129 0.0201 -5.0622
Dipole moment in unit cell = 0.0000 0.0000 -7.2030 D
Electric field for dipole correction = 0.000000 0.000000 0.001991 Ry/Bohr/e
siesta: 4 -117981.2120 -117981.1834 -117981.2592 0.0188 -5.0670
Dipole moment in unit cell = 0.0000 0.0000 -7.2752 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 5 -117981.2121 -117981.1845 -117981.2613 0.0179 -5.0600
Dipole moment in unit cell = 0.0000 0.0000 -7.2572 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 6 -117981.2112 -117981.1902 -117981.2656 0.0131 -5.0618
Dipole moment in unit cell = 0.0000 0.0000 -7.2319 D
Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e
siesta: 7 -117981.2106 -117981.1965 -117981.2725 0.0086 -5.0635
Dipole moment in unit cell = 0.0000 0.0000 -7.2430 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 8 -117981.2105 -117981.2001 -117981.2770 0.0055 -5.0621
Dipole moment in unit cell = 0.0000 0.0000 -7.2488 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 9 -117981.2102 -117981.2042 -117981.2811 0.0028 -5.0627
Dipole moment in unit cell = 0.0000 0.0000 -7.2441 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 10 -117981.2104 -117981.2057 -117981.2822 0.0050 -5.0639
Dipole moment in unit cell = 0.0000 0.0000 -7.2363 D
Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e
siesta: 11 -117981.2100 -117981.2068 -117981.2832 0.0029 -5.0655
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: 12 -117981.2100 -117981.2068 -117981.2835 0.0026 -5.0653
Dipole moment in unit cell = 0.0000 0.0000 -7.2413 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 13 -117981.2100 -117981.2079 -117981.2844 0.0016 -5.0648
Dipole moment in unit cell = 0.0000 0.0000 -7.2415 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 14 -117981.2100 -117981.2082 -117981.2847 0.0013 -5.0647
Dipole moment in unit cell = 0.0000 0.0000 -7.2396 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 15 -117981.2100 -117981.2085 -117981.2849 0.0012 -5.0647
Dipole moment in unit cell = 0.0000 0.0000 -7.2394 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 16 -117981.2100 -117981.2088 -117981.2852 0.0007 -5.0646
Dipole moment in unit cell = 0.0000 0.0000 -7.2405 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 17 -117981.2100 -117981.2089 -117981.2853 0.0007 -5.0645
Dipole moment in unit cell = 0.0000 0.0000 -7.2396 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 18 -117981.2099 -117981.2093 -117981.2857 0.0004 -5.0643
Dipole moment in unit cell = 0.0000 0.0000 -7.2401 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2094
siesta: Atomic forces (eV/Ang):
1 -0.063493 0.057306 0.068538
2 -0.091118 -0.023002 -0.035758
3 0.051865 0.018505 0.060514
4 0.071966 0.005620 -0.013498
5 -0.036830 0.010780 0.065147
6 -0.076675 -0.003343 -0.014348
7 0.028315 0.061035 0.050812
8 0.008549 -0.006451 0.015946
9 0.047041 0.050472 0.053955
10 0.081782 -0.039745 -0.037890
11 -0.017704 0.067888 -0.035527
12 0.001347 -0.137357 0.043708
13 0.042166 0.006170 -0.107390
14 -0.042806 0.013598 0.015008
15 -0.031414 -0.001028 -0.134021
16 0.053217 0.016955 0.021174
17 0.007042 -0.013001 0.023511
18 -0.003508 0.321721 0.030820
19 0.036973 0.021526 0.098520
20 -0.010427 -0.007214 0.039879
21 -0.051934 0.036348 0.111495
22 0.006879 -0.006124 0.034073
23 0.009231 -0.001938 -0.028410
24 -0.004106 0.005223 -0.005311
25 -0.033191 -0.075789 -0.031348
26 0.006766 -0.003229 -0.037233
27 0.023471 -0.041968 -0.031781
28 -0.015017 0.003990 -0.022767
29 -0.008549 0.020974 0.003595
30 0.006486 -0.049806 0.020809
31 -0.071578 0.016789 0.022223
32 -0.004678 0.007334 -0.025229
33 0.069489 0.019609 0.021683
34 0.005971 -0.015175 -0.007671
35 0.004005 -0.016903 0.028866
36 0.013499 -0.022961 0.015355
37 -0.010970 -0.004537 0.040022
38 0.002406 0.033709 -0.014923
39 -0.006190 -0.009416 0.064844
40 0.016608 -0.000521 0.004636
41 0.006443 -0.001174 0.089279
42 -0.013842 0.003212 0.016893
43 -0.037206 -0.005630 0.019680
44 0.041717 0.025103 0.009554
45 0.002303 -0.038599 -0.077623
46 0.008388 -0.003997 0.033930
47 0.033334 -0.013054 0.014206
48 -0.036888 0.025789 -0.011665
49 0.000412 -0.009676 0.729300
50 -0.000422 -0.067982 0.272326
51 0.004245 0.006979 0.099068
52 0.064640 -0.062358 0.361356
53 -0.003796 0.004473 0.080181
54 -0.063011 -0.069943 0.353079
55 -0.049512 0.137043 0.577051
56 0.030353 -0.017724 0.162100
57 0.044054 0.131627 0.514943
58 -0.031853 -0.028627 0.112103
59 -0.001486 0.027847 0.197130
60 -0.000275 0.034463 0.034251
61 -0.013229 0.031527 0.169053
62 -0.003106 -0.071983 -0.040445
63 0.077901 0.019882 0.079580
64 0.019887 0.000277 0.007193
65 -0.055940 0.014239 0.084664
66 -0.007326 -0.001575 0.014273
67 -0.002961 -0.061603 -0.108017
68 -0.002127 0.068303 -0.151551
69 -0.063417 -0.079647 -0.113389
70 -0.024578 0.064025 -0.062634
71 0.070321 -0.078955 -0.120008
72 0.029015 0.072227 -0.068511
73 0.001531 -0.000335 -0.054856
74 -0.001011 0.016839 -0.014857
75 -0.005085 0.000813 -0.035918
76 -0.001235 0.013715 0.009871
77 0.007955 0.000647 -0.040055
78 0.007367 0.011456 -0.000530
79 0.000542 0.010964 0.026075
80 0.000607 -0.014473 0.015058
81 0.009095 0.017772 -0.009870
82 0.006086 -0.015140 0.013837
83 -0.006799 0.018224 -0.004333
84 -0.005211 -0.017799 0.021619
85 -0.005412 0.034751 0.102041
86 -0.004371 0.040065 0.076953
87 -0.002028 0.033346 0.094568
88 -0.004065 0.043245 0.077074
89 0.005306 0.033067 0.109578
90 0.005433 0.039424 0.082102
91 -0.009139 -0.027713 -0.104172
92 -0.001744 -0.010833 -0.108433
93 0.000545 -0.029285 -0.099330
94 0.001273 -0.007474 -0.104047
95 0.007672 -0.030664 -0.112517
96 -0.000057 -0.005574 -0.105526
97 0.000253 0.023882 0.155501
98 0.001092 0.019535 0.160780
99 0.001327 0.023047 0.151986
100 0.001527 0.020646 0.159469
101 -0.001023 0.021892 0.151711
102 -0.000971 0.020031 0.160080
103 0.002094 -0.014791 0.013488
104 0.002089 -0.021303 0.014945
105 -0.003094 -0.014419 0.015251
106 -0.001462 -0.019535 0.013569
107 0.001383 -0.013430 0.016328
108 0.000565 -0.018757 0.017161
109 0.001646 -0.170176 -0.168068
110 0.000912 -0.169481 -0.172530
111 -0.001682 -0.169213 -0.168378
112 -0.000975 -0.168880 -0.172004
113 -0.001022 -0.168171 -0.168106
114 -0.000858 -0.170683 -0.171541
115 -0.001834 0.067559 -0.201964
116 -0.001854 0.071833 -0.203445
117 0.001081 0.067174 -0.200745
118 -0.000006 0.070091 -0.204446
119 0.000450 0.065408 -0.204714
120 -0.000007 0.071386 -0.203370
121 -0.000612 0.067700 -0.342155
122 -0.000442 0.066085 -0.338835
123 0.000015 0.068599 -0.337132
124 0.000259 0.067066 -0.335727
125 0.000466 0.067065 -0.350059
126 0.000385 0.064766 -0.350187
127 -0.000089 -0.029876 -0.205342
128 -0.000022 -0.030602 -0.207557
129 0.000039 -0.030748 -0.210318
130 -0.000044 -0.031091 -0.209741
131 0.000063 -0.028754 -0.197039
132 -0.000003 -0.028984 -0.195948
133 0.001308 -0.005051 -0.036165
----------------------------------------
Tot 0.045131 0.165395 -1.041534
----------------------------------------
Max 0.729300
Res 0.100538 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.321721 constrained
Stress-tensor-Voigt (kbar): -19.52 -18.76 -9.41 0.00 -0.47 -0.01
(Free)E + p*V (eV/cell) -117928.6889
Target enthalpy (eV/cell) -117981.2858
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.021 1.736 1.747 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
2 6.745 1.847 -0.026 1.660 1.901 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.897 1.643 -0.075 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.845 -0.026 1.644 1.898 1.643 -0.075 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.761 1.844 -0.027 1.629 1.929 1.654 -0.076 -0.143 -0.075
0.007 0.006 0.003 0.006 0.006
8 6.740 1.846 -0.026 1.634 1.892 1.651 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.021 1.736 1.747 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.745 1.847 -0.026 1.660 1.901 1.623 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.865 -0.033 1.661 1.873 1.633 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.768 1.817 -0.023 1.741 1.748 1.741 -0.105 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.792 1.859 -0.040 1.758 1.740 1.744 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.754 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.791 1.859 -0.040 1.757 1.740 1.745 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.041 1.750 1.754 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.783 1.747 1.772 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.791 1.859 -0.040 1.747 1.754 1.741 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.776 1.738 1.775 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.792 1.859 -0.040 1.748 1.754 1.742 -0.099 -0.107 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.823 1.860 -0.045 1.776 1.739 1.775 -0.108 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.795 1.860 -0.041 1.745 1.750 1.753 -0.099 -0.108 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.795 1.859 -0.041 1.744 1.756 1.747 -0.099 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.043 1.772 1.759 1.769 -0.106 -0.104 -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 6.830 1.854 -0.043 1.772 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 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -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 6.824 1.856 -0.043 1.765 1.762 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 1.762 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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.153 0.359 0.221 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.135 0.306 0.261 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.154 0.361 0.220 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.308 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.147 0.301 0.294 1.979 1.968 1.969 1.982 1.968 0.006
0.007 0.008 0.006 0.004 0.223 0.231 0.199
18 11.147 0.339 0.233 1.957 1.981 1.969 1.977 1.970 0.008
0.007 0.010 0.008 0.009 0.205 0.233 0.243
19 11.146 0.327 0.248 1.950 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.229
20 11.154 0.297 0.301 1.971 1.977 1.968 1.970 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.147 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.229
22 11.154 0.297 0.301 1.971 1.977 1.968 1.970 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.959 1.973 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.230
24 11.164 0.326 0.252 1.965 1.973 1.970 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.234 0.237 0.237
37 11.208 0.395 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.225 0.236
38 11.180 0.368 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.223 0.229
39 11.169 0.336 0.235 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.189 0.374 0.216 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.168 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
42 11.189 0.374 0.216 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.390 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.006 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.343 0.237 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.185 0.350 0.232 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.230 0.237
46 11.168 0.335 0.236 1.976 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.341 0.237 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.226 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 11.161 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.231
69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.229
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 0.229 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 2.045 0.508 0.035 0.204 0.232 0.209 0.114 0.073 0.112
0.139 0.103 0.071 0.105 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 403 MB
siesta: ==============================
Begin CG move = 51
==============================
outcoor: Atomic coordinates (fractional):
0.46544653 0.42636753 0.38020579 1 1 O
0.48412219 0.91154672 0.37653652 1 2 O
0.98748744 0.16910509 0.37573360 1 3 O
0.98197475 0.67226239 0.37961781 1 4 O
0.64786515 0.16923001 0.37575230 1 5 O
0.65344670 0.67237842 0.37958815 1 6 O
0.81746387 0.42154111 0.37858460 1 7 O
0.81754280 0.92265909 0.37426698 1 8 O
0.17007892 0.42637194 0.38029497 1 9 O
0.15144288 0.91165874 0.37660936 1 10 O
0.31779674 0.15711141 0.37928507 1 11 O
0.31777314 0.64781692 0.38023653 1 12 O
0.65073938 0.33792600 0.36975362 2 13 Zn
0.65305917 0.83597552 0.36613623 2 14 Zn
0.98447657 0.33795313 0.36986667 2 15 Zn
0.98229910 0.83608130 0.36629738 2 16 Zn
0.31765080 0.30724948 0.36164313 2 17 Zn
0.31771981 0.82846161 0.36792113 2 18 Zn
0.48478458 0.07830342 0.36685029 2 19 Zn
0.50698053 0.59747922 0.36084655 2 20 Zn
0.15077278 0.07830569 0.36677112 2 21 Zn
0.12852715 0.59742775 0.36090241 2 22 Zn
0.81763319 0.08948597 0.36557091 2 23 Zn
0.81770017 0.58802850 0.36815134 2 24 Zn
0.64825417 0.33648040 0.32561981 1 25 O
0.65103149 0.82825430 0.32288042 1 26 O
0.98740879 0.33652601 0.32570922 1 27 O
0.98447785 0.82833735 0.32297823 1 28 O
0.31777346 0.32962525 0.32146341 1 29 O
0.31764330 0.82933252 0.32458659 1 30 O
0.48508233 0.08215439 0.32268192 1 31 O
0.48389854 0.58299248 0.32075215 1 32 O
0.15036692 0.08215650 0.32269276 1 33 O
0.15177097 0.58299895 0.32080772 1 34 O
0.81767516 0.08514296 0.32193303 1 35 O
0.81777052 0.58137934 0.32395085 1 36 O
0.81785129 0.41289312 0.31079603 2 37 Zn
0.81778663 0.91483843 0.30968502 2 38 Zn
0.14972266 0.41285764 0.30878678 2 39 Zn
0.15089089 0.91333237 0.30973579 2 40 Zn
0.48574450 0.41284822 0.30876392 2 41 Zn
0.48446122 0.91331541 0.30972345 2 42 Zn
0.65035160 0.17088098 0.30935486 2 43 Zn
0.65741443 0.66350253 0.30759832 2 44 Zn
0.31770252 0.16065558 0.30783339 2 45 Zn
0.31774143 0.67047506 0.30737243 2 46 Zn
0.98508306 0.17082982 0.30943429 2 47 Zn
0.97869921 0.66355640 0.30775358 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
0.31789807 0.50051486 0.39177114 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 -7.2058 D
Electric field for dipole correction = 0.000000 0.000000 0.001992 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2135 -117981.2227 -117981.2991 0.0172 -5.0716
Dipole moment in unit cell = 0.0000 0.0000 -9.1341 D
Electric field for dipole correction = 0.000000 0.000000 0.002525 Ry/Bohr/e
siesta: 2 -117981.4548 -117981.1707 -117981.2482 0.2111 -4.7724
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 -117981.2142 -117981.2208 -117981.2971 0.0161 -5.0605
Dipole moment in unit cell = 0.0000 0.0000 -7.2921 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 4 -117981.2138 -117981.2210 -117981.2963 0.0162 -5.0629
Dipole moment in unit cell = 0.0000 0.0000 -7.2733 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 5 -117981.2134 -117981.2204 -117981.2961 0.0145 -5.0649
Dipole moment in unit cell = 0.0000 0.0000 -7.2591 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 6 -117981.2132 -117981.2203 -117981.2964 0.0140 -5.0665
Dipole moment in unit cell = 0.0000 0.0000 -7.2619 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 7 -117981.2136 -117981.2165 -117981.2929 0.0071 -5.0668
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: 8 -117981.2134 -117981.2157 -117981.2917 0.0050 -5.0694
Dipole moment in unit cell = 0.0000 0.0000 -7.2551 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 9 -117981.2134 -117981.2145 -117981.2909 0.0030 -5.0674
Dipole moment in unit cell = 0.0000 0.0000 -7.2663 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 10 -117981.2133 -117981.2136 -117981.2898 0.0018 -5.0657
Dipole moment in unit cell = 0.0000 0.0000 -7.2603 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 11 -117981.2132 -117981.2134 -117981.2895 0.0013 -5.0662
Dipole moment in unit cell = 0.0000 0.0000 -7.2566 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 12 -117981.2132 -117981.2133 -117981.2894 0.0008 -5.0665
Dipole moment in unit cell = 0.0000 0.0000 -7.2594 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 13 -117981.2133 -117981.2133 -117981.2895 0.0007 -5.0662
Dipole moment in unit cell = 0.0000 0.0000 -7.2551 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 14 -117981.2132 -117981.2132 -117981.2894 0.0005 -5.0668
Dipole moment in unit cell = 0.0000 0.0000 -7.2560 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 15 -117981.2132 -117981.2131 -117981.2894 0.0003 -5.0667
Dipole moment in unit cell = 0.0000 0.0000 -7.2554 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2131
siesta: Atomic forces (eV/Ang):
1 -0.063659 0.049265 0.061351
2 -0.085260 0.010338 -0.022567
3 0.024416 0.000615 0.061434
4 0.050726 -0.009259 -0.016823
5 -0.014583 -0.006939 0.062217
6 -0.053597 -0.018710 -0.018127
7 0.018484 0.064519 0.058371
8 0.007346 0.001659 0.016473
9 0.065985 0.051096 0.050206
10 0.075841 0.001460 -0.027562
11 -0.014409 0.049889 -0.042644
12 0.001657 -0.020181 0.015849
13 0.011640 0.007546 -0.082386
14 -0.042101 0.021340 0.005387
15 -0.000618 0.005043 -0.118368
16 0.052740 0.018553 0.012938
17 0.002077 0.017880 -0.033325
18 -0.005214 0.077566 0.033103
19 0.021024 -0.009189 0.103406
20 -0.002963 0.000903 0.022000
21 -0.033638 -0.001288 0.096393
22 0.003705 0.005714 0.027868
23 0.005469 0.009066 -0.017663
24 -0.001945 0.010632 -0.003051
25 -0.028549 -0.056869 -0.012018
26 0.007034 0.006651 -0.033662
27 0.019227 -0.057320 -0.016350
28 -0.013627 0.016242 -0.017972
29 -0.004684 0.018075 0.061296
30 0.006075 -0.025827 0.008547
31 -0.045093 0.004638 0.025635
32 0.006911 0.024727 -0.015744
33 0.054148 -0.001095 0.027798
34 0.005458 0.003387 -0.000394
35 -0.005930 -0.012562 0.021349
36 0.006162 -0.017926 0.017046
37 -0.008746 -0.014687 0.063200
38 -0.009162 0.033100 -0.010445
39 0.001517 -0.000814 0.051617
40 0.012563 0.001941 -0.000000
41 -0.000472 0.003350 0.074425
42 -0.009646 0.008213 0.010120
43 -0.026072 -0.002119 0.016416
44 0.032748 0.018252 0.011435
45 0.004699 -0.015631 -0.087660
46 0.007821 -0.015501 0.045495
47 0.012198 0.024693 0.013072
48 -0.029049 0.025562 -0.009471
49 -0.000078 -0.007668 0.714756
50 -0.000537 -0.068213 0.270572
51 0.003115 0.007138 0.093069
52 0.065535 -0.063042 0.366625
53 -0.002033 0.004861 0.077363
54 -0.063776 -0.070985 0.358060
55 -0.048492 0.133685 0.575138
56 0.029258 -0.018157 0.161346
57 0.043134 0.129233 0.513013
58 -0.031214 -0.028858 0.108264
59 -0.001602 0.026331 0.181637
60 0.000012 0.036898 0.034004
61 -0.013180 0.031916 0.168531
62 -0.003220 -0.069661 -0.040275
63 0.077728 0.019982 0.079191
64 0.020246 -0.002894 0.007548
65 -0.055826 0.014293 0.084048
66 -0.007728 -0.004696 0.014759
67 -0.002991 -0.059377 -0.105365
68 -0.002207 0.068951 -0.152644
69 -0.059679 -0.079587 -0.112179
70 -0.024043 0.063344 -0.062550
71 0.066625 -0.078819 -0.119038
72 0.028632 0.071752 -0.068517
73 0.001505 -0.000402 -0.054582
74 -0.001037 0.016651 -0.014317
75 -0.004999 0.000751 -0.035855
76 -0.001272 0.014081 0.009609
77 0.007873 0.000582 -0.039998
78 0.007406 0.011848 -0.000791
79 0.000556 0.010663 0.025088
80 0.000609 -0.014577 0.015258
81 0.008427 0.017661 -0.009742
82 0.006027 -0.015114 0.014096
83 -0.006158 0.018086 -0.004156
84 -0.005156 -0.017768 0.021882
85 -0.005292 0.034733 0.101835
86 -0.004112 0.040012 0.076819
87 -0.002035 0.033695 0.094498
88 -0.004062 0.043087 0.076812
89 0.005192 0.033037 0.109346
90 0.005177 0.039352 0.081974
91 -0.008761 -0.027761 -0.103920
92 -0.001689 -0.010732 -0.108559
93 0.000553 -0.029445 -0.099775
94 0.001285 -0.007429 -0.104315
95 0.007291 -0.030709 -0.112272
96 -0.000122 -0.005477 -0.105662
97 0.000248 0.023870 0.155559
98 0.001101 0.019575 0.160847
99 0.001314 0.023097 0.152147
100 0.001465 0.020643 0.159654
101 -0.000999 0.021951 0.151881
102 -0.000891 0.020044 0.160271
103 0.002085 -0.014787 0.013673
104 0.002088 -0.021339 0.015093
105 -0.003011 -0.014423 0.015315
106 -0.001437 -0.019582 0.013689
107 0.001307 -0.013431 0.016413
108 0.000550 -0.018792 0.017289
109 0.001608 -0.170142 -0.168163
110 0.000868 -0.169511 -0.172607
111 -0.001643 -0.169183 -0.168470
112 -0.000935 -0.168911 -0.172090
113 -0.001023 -0.168139 -0.168221
114 -0.000857 -0.170682 -0.171691
115 -0.001795 0.067553 -0.202070
116 -0.001836 0.071824 -0.203507
117 0.001047 0.067167 -0.200850
118 -0.000018 0.070082 -0.204505
119 0.000450 0.065393 -0.204734
120 -0.000008 0.071354 -0.203394
121 -0.000612 0.067697 -0.342083
122 -0.000426 0.066096 -0.338760
123 0.000014 0.068608 -0.337038
124 0.000259 0.067077 -0.335648
125 0.000451 0.067070 -0.349994
126 0.000378 0.064782 -0.350107
127 -0.000088 -0.029887 -0.205423
128 -0.000020 -0.030613 -0.207643
129 0.000039 -0.030757 -0.210397
130 -0.000044 -0.031101 -0.209826
131 0.000063 -0.028766 -0.197120
132 -0.000004 -0.028995 -0.196033
133 -0.012054 -0.109455 -0.033987
----------------------------------------
Tot 0.031171 0.052634 -1.053686
----------------------------------------
Max 0.714756
Res 0.098240 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.118368 constrained
Stress-tensor-Voigt (kbar): -19.55 -18.82 -9.39 0.01 -0.45 -0.00
(Free)E + p*V (eV/cell) -117928.6215
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 6.760 1.815 -0.021 1.735 1.747 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
2 6.747 1.847 -0.026 1.661 1.902 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.845 -0.026 1.644 1.896 1.644 -0.075 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.748 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.845 -0.026 1.644 1.897 1.643 -0.075 -0.137 -0.078
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.761 1.844 -0.027 1.629 1.929 1.654 -0.076 -0.143 -0.075
0.007 0.006 0.003 0.006 0.006
8 6.741 1.846 -0.026 1.634 1.892 1.652 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.020 1.735 1.747 1.734 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.746 1.847 -0.026 1.661 1.901 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.865 -0.033 1.660 1.871 1.632 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.769 1.818 -0.023 1.745 1.746 1.740 -0.107 -0.085 -0.094
0.009 0.007 0.004 0.004 0.006
25 6.792 1.859 -0.040 1.758 1.741 1.745 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.791 1.859 -0.040 1.757 1.740 1.745 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.041 1.750 1.754 1.748 -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 1.747 1.772 -0.110 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.757 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.792 1.859 -0.040 1.747 1.755 1.741 -0.099 -0.107 -0.097
0.006 0.008 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.775 1.739 1.775 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.793 1.859 -0.040 1.748 1.755 1.742 -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 1.739 1.775 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.794 1.860 -0.041 1.745 1.750 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.795 1.859 -0.041 1.744 1.756 1.746 -0.099 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.753 1.759 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.043 1.772 1.759 1.769 -0.106 -0.104 -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 -0.043 1.772 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 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -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 6.824 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 1.762 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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.153 0.359 0.221 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.135 0.305 0.261 1.954 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.154 0.360 0.221 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.230 0.229 0.213
16 11.135 0.307 0.260 1.954 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.148 0.303 0.292 1.979 1.968 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.147 0.339 0.233 1.957 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.232 0.243
19 11.147 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.230
20 11.154 0.297 0.300 1.971 1.977 1.968 1.970 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.147 0.326 0.248 1.951 1.974 1.966 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.235 0.235 0.230
22 11.154 0.297 0.300 1.971 1.977 1.968 1.970 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.130 0.319 0.249 1.955 1.974 1.959 1.974 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
24 11.164 0.327 0.251 1.965 1.974 1.970 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.237
37 11.207 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.225 0.236
38 11.180 0.368 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.223 0.229
39 11.168 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.190 0.375 0.216 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.168 0.334 0.236 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.189 0.375 0.216 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.390 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.006 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.184 0.347 0.233 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.230 0.237
46 11.168 0.335 0.236 1.976 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.230
47 11.198 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.341 0.238 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.231 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 11.161 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.231 0.231
69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.229
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 11.169 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 11.170 0.321 0.244 1.975 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 0.228 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 2.045 0.508 0.035 0.204 0.232 0.209 0.114 0.073 0.113
0.139 0.104 0.071 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 19. Mean atomic displacement = 0.0062
* Maximum dynamic memory allocated = 405 MB
siesta: ==============================
Begin CG move = 52
==============================
outcoor: Atomic coordinates (fractional):
0.46489152 0.42670382 0.38030452 1 1 O
0.48327712 0.91157665 0.37650719 1 2 O
0.98766541 0.16905507 0.37585101 1 3 O
0.98237736 0.67218325 0.37958428 1 4 O
0.64776273 0.16912304 0.37586913 1 5 O
0.65302695 0.67222549 0.37954863 1 6 O
0.81761153 0.42200474 0.37870246 1 7 O
0.81760437 0.92267156 0.37429431 1 8 O
0.17066320 0.42672116 0.38037163 1 9 O
0.15220429 0.91163503 0.37657003 1 10 O
0.31767402 0.15748318 0.37919213 1 11 O
0.31778869 0.64767063 0.38026240 1 12 O
0.65078923 0.33796609 0.36962948 2 13 Zn
0.65265928 0.83616357 0.36614274 2 14 Zn
0.98450756 0.33797696 0.36967267 2 15 Zn
0.98279245 0.83624737 0.36631862 2 16 Zn
0.31766626 0.30737497 0.36156505 2 17 Zn
0.31766982 0.82865061 0.36798343 2 18 Zn
0.48496018 0.07817221 0.36705559 2 19 Zn
0.50699935 0.59748973 0.36087840 2 20 Zn
0.15049071 0.07823254 0.36696014 2 21 Zn
0.12851817 0.59747524 0.36094755 2 22 Zn
0.81767595 0.08955650 0.36554058 2 23 Zn
0.81768928 0.58808318 0.36814616 2 24 Zn
0.64797586 0.33610736 0.32561983 1 25 O
0.65110282 0.82833439 0.32282340 1 26 O
0.98760523 0.33608329 0.32569770 1 27 O
0.98434736 0.82849999 0.32295014 1 28 O
0.31773737 0.32979441 0.32158089 1 29 O
0.31769735 0.82918526 0.32459375 1 30 O
0.48474830 0.08218378 0.32273510 1 31 O
0.48398830 0.58325116 0.32072313 1 32 O
0.15080255 0.08212667 0.32275078 1 33 O
0.15180900 0.58309155 0.32080820 1 34 O
0.81760350 0.08509781 0.32196674 1 35 O
0.81782403 0.58124235 0.32398476 1 36 O
0.81777695 0.41276430 0.31092465 2 37 Zn
0.81769811 0.91513784 0.30966885 2 38 Zn
0.14973368 0.41287310 0.30887636 2 39 Zn
0.15099158 0.91336142 0.30973233 2 40 Zn
0.48573434 0.41289666 0.30889233 2 41 Zn
0.48438793 0.91339733 0.30973810 2 42 Zn
0.65013063 0.17089891 0.30938517 2 43 Zn
0.65775742 0.66365389 0.30761801 2 44 Zn
0.31775097 0.16054531 0.30768733 2 45 Zn
0.31781336 0.67036999 0.30745430 2 46 Zn
0.98517541 0.17105578 0.30945825 2 47 Zn
0.97840621 0.66377542 0.30773811 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
0.31778223 0.49957220 0.39169785 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 -7.4431 D
Electric field for dipole correction = 0.000000 0.000000 0.002057 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2240 -117981.2358 -117981.3121 0.0231 -5.0756
Dipole moment in unit cell = 0.0000 0.0000 -5.4042 D
Electric field for dipole correction = 0.000000 0.000000 0.001494 Ry/Bohr/e
siesta: 2 -117982.1523 -117981.1770 -117981.2510 0.1491 -5.0251
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: 3 -117981.2195 -117981.2355 -117981.3114 0.0187 -5.0792
Dipole moment in unit cell = 0.0000 0.0000 -7.3598 D
Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: 4 -117981.2190 -117981.2352 -117981.3109 0.0183 -5.0793
Dipole moment in unit cell = 0.0000 0.0000 -7.3339 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: 5 -117981.2180 -117981.2317 -117981.3077 0.0145 -5.0743
Dipole moment in unit cell = 0.0000 0.0000 -7.3074 D
Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e
siesta: 6 -117981.2180 -117981.2291 -117981.3050 0.0121 -5.0722
Dipole moment in unit cell = 0.0000 0.0000 -7.2637 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 7 -117981.2178 -117981.2247 -117981.3008 0.0079 -5.0713
Dipole moment in unit cell = 0.0000 0.0000 -7.2627 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 8 -117981.2178 -117981.2241 -117981.3009 0.0095 -5.0714
Dipole moment in unit cell = 0.0000 0.0000 -7.2719 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 9 -117981.2189 -117981.2194 -117981.2962 0.0036 -5.0686
Dipole moment in unit cell = 0.0000 0.0000 -7.2732 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 10 -117981.2189 -117981.2188 -117981.2943 0.0055 -5.0692
Dipole moment in unit cell = 0.0000 0.0000 -7.2631 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 11 -117981.2184 -117981.2181 -117981.2935 0.0031 -5.0709
Dipole moment in unit cell = 0.0000 0.0000 -7.2844 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 12 -117981.2180 -117981.2173 -117981.2931 0.0016 -5.0708
Dipole moment in unit cell = 0.0000 0.0000 -7.2905 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 13 -117981.2177 -117981.2169 -117981.2928 0.0014 -5.0711
Dipole moment in unit cell = 0.0000 0.0000 -7.2990 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 14 -117981.2175 -117981.2166 -117981.2927 0.0018 -5.0721
Dipole moment in unit cell = 0.0000 0.0000 -7.2990 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 15 -117981.2174 -117981.2166 -117981.2926 0.0019 -5.0723
Dipole moment in unit cell = 0.0000 0.0000 -7.3009 D
Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e
siesta: 16 -117981.2174 -117981.2167 -117981.2928 0.0007 -5.0733
Dipole moment in unit cell = 0.0000 0.0000 -7.3012 D
Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e
siesta: 17 -117981.2174 -117981.2167 -117981.2928 0.0004 -5.0732
Dipole moment in unit cell = 0.0000 0.0000 -7.3022 D
Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2168
siesta: Atomic forces (eV/Ang):
1 0.181541 -0.092318 -0.037784
2 0.061605 0.007461 0.007461
3 -0.023335 0.040526 0.043034
4 -0.045285 0.045772 0.004266
5 0.019651 0.035959 0.041692
6 0.042775 0.053341 0.000079
7 0.005567 -0.044764 0.015764
8 0.001019 -0.028264 -0.001271
9 -0.203140 -0.103494 -0.048632
10 -0.053975 0.024623 0.007685
11 0.002723 0.016011 -0.016482
12 0.000302 -0.103302 0.022064
13 0.031432 0.000744 0.014931
14 0.001131 0.007696 0.012309
15 -0.018827 -0.002136 0.008598
16 -0.006958 0.004642 0.016053
17 0.004567 0.000208 0.045077
18 0.004469 -0.080886 -0.026707
19 -0.035074 0.053943 0.094889
20 -0.099599 -0.024368 -0.011573
21 0.034861 0.029863 0.097903
22 0.087473 -0.018181 -0.004052
23 0.001890 0.007848 0.017056
24 0.004574 0.060490 0.016761
25 0.010553 -0.016078 0.013382
26 0.001391 0.016461 -0.004288
27 -0.012158 0.004878 0.002346
28 -0.004895 0.015884 -0.004168
29 -0.000952 -0.008539 -0.057290
30 -0.000370 -0.000379 0.007214
31 -0.008059 0.010365 0.028045
32 0.036468 -0.003169 0.007218
33 -0.005856 0.016747 0.020402
34 -0.037993 -0.005239 0.010522
35 0.005392 0.032464 0.008355
36 0.009141 -0.021499 0.012512
37 0.001671 0.005748 -0.011093
38 0.013435 0.022981 -0.007949
39 0.016285 0.014872 -0.005274
40 0.007923 0.003103 0.013265
41 -0.021506 0.017838 -0.024257
42 -0.011853 0.003662 0.012464
43 -0.010159 -0.054337 -0.012536
44 0.035580 -0.000592 -0.003801
45 -0.004137 0.011014 -0.003568
46 -0.010742 0.002340 -0.024680
47 0.025973 -0.100014 -0.012929
48 -0.013990 -0.005626 0.008878
49 0.000893 -0.011420 0.743941
50 0.000326 -0.064510 0.262462
51 0.002679 -0.001628 0.126944
52 0.065565 -0.057561 0.363324
53 -0.003401 -0.004506 0.123044
54 -0.064774 -0.063800 0.358249
55 -0.050774 0.130930 0.583637
56 0.035736 -0.016349 0.165149
57 0.045646 0.127434 0.522093
58 -0.034866 -0.026386 0.105263
59 -0.001942 0.030883 0.148427
60 -0.001814 0.038955 0.051546
61 -0.013823 0.032652 0.169259
62 -0.006321 -0.074554 -0.038378
63 0.088080 0.013423 0.074970
64 0.015641 -0.003641 0.019360
65 -0.065659 0.008726 0.080642
66 0.000175 -0.004518 0.024247
67 -0.000523 -0.041743 -0.105009
68 -0.000649 0.058336 -0.146629
69 -0.060572 -0.073073 -0.108211
70 -0.023812 0.063271 -0.061458
71 0.064950 -0.072045 -0.112681
72 0.026722 0.068594 -0.065293
73 0.001790 -0.000396 -0.055105
74 -0.000449 0.017199 -0.016699
75 -0.006491 0.001741 -0.034299
76 -0.000586 0.014191 0.005138
77 0.009117 0.001436 -0.037800
78 0.006140 0.011872 -0.003904
79 0.000124 0.007902 0.024425
80 0.000262 -0.012575 0.012789
81 0.008801 0.016513 -0.012240
82 0.006086 -0.014402 0.013836
83 -0.006155 0.016815 -0.007336
84 -0.004915 -0.016717 0.020592
85 -0.006106 0.036109 0.102007
86 -0.003933 0.038777 0.077468
87 -0.001790 0.034830 0.092275
88 -0.003640 0.042217 0.079555
89 0.005756 0.034539 0.109808
90 0.004584 0.038241 0.083464
91 -0.009271 -0.027086 -0.102559
92 -0.001101 -0.012002 -0.108505
93 0.000301 -0.029363 -0.098156
94 0.000939 -0.007733 -0.104024
95 0.008053 -0.029731 -0.110414
96 -0.000365 -0.006697 -0.105265
97 0.000185 0.023570 0.155687
98 0.000991 0.019763 0.160096
99 0.001483 0.022720 0.152113
100 0.001454 0.020930 0.159106
101 -0.001121 0.021535 0.151711
102 -0.000811 0.020294 0.159522
103 0.002153 -0.014796 0.012983
104 0.002149 -0.021174 0.015031
105 -0.003150 -0.014585 0.014669
106 -0.001417 -0.019277 0.013647
107 0.001392 -0.013530 0.015866
108 0.000470 -0.018498 0.017360
109 0.001703 -0.170158 -0.168288
110 0.000889 -0.169589 -0.172175
111 -0.001695 -0.169166 -0.168648
112 -0.000891 -0.168954 -0.171744
113 -0.001073 -0.168140 -0.168208
114 -0.000923 -0.170790 -0.171376
115 -0.001854 0.067856 -0.201903
116 -0.001892 0.071599 -0.203530
117 0.001051 0.067463 -0.200627
118 -0.000019 0.069835 -0.204447
119 0.000503 0.065743 -0.204685
120 0.000038 0.071088 -0.203307
121 -0.000619 0.067608 -0.342138
122 -0.000433 0.066172 -0.338910
123 0.000020 0.068528 -0.337114
124 0.000265 0.067144 -0.335798
125 0.000463 0.066981 -0.350043
126 0.000359 0.064864 -0.350247
127 -0.000090 -0.029881 -0.205301
128 -0.000019 -0.030590 -0.207516
129 0.000040 -0.030752 -0.210272
130 -0.000043 -0.031077 -0.209703
131 0.000064 -0.028756 -0.196997
132 -0.000007 -0.028968 -0.195906
133 0.018725 0.283040 0.094153
----------------------------------------
Tot 0.063499 -0.004492 -0.995101
----------------------------------------
Max 0.743941
Res 0.100496 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.283040 constrained
Stress-tensor-Voigt (kbar): -19.71 -18.91 -9.34 0.01 -0.54 -0.01
(Free)E + p*V (eV/cell) -117928.3976
Target enthalpy (eV/cell) -117981.2929
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.765 1.816 -0.021 1.738 1.747 1.741 -0.097 -0.084 -0.103
0.007 0.004 0.003 0.006 0.008
2 6.749 1.846 -0.027 1.662 1.905 1.624 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.845 -0.027 1.628 1.926 1.654 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.846 -0.025 1.634 1.889 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.765 1.816 -0.021 1.738 1.747 1.741 -0.097 -0.084 -0.103
0.007 0.004 0.003 0.006 0.008
10 6.749 1.846 -0.027 1.662 1.904 1.624 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.865 -0.033 1.661 1.874 1.632 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.766 1.817 -0.022 1.741 1.747 1.739 -0.105 -0.085 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.759 1.742 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.749 1.754 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.746 1.772 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.790 1.859 -0.040 1.747 1.754 1.741 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.775 1.740 1.774 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.747 1.754 1.741 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.823 1.860 -0.045 1.775 1.740 1.774 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.795 1.860 -0.041 1.745 1.749 1.754 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.796 1.859 -0.041 1.743 1.757 1.748 -0.099 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.771 1.759 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 1.768 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 6.818 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
55 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -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 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.362 0.220 1.969 1.981 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.156 0.362 0.220 1.969 1.981 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.145 0.300 0.294 1.979 1.967 1.969 1.982 1.968 0.006
0.008 0.008 0.006 0.004 0.223 0.231 0.199
18 11.143 0.334 0.235 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.145 0.326 0.248 1.949 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.229
20 11.154 0.297 0.300 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.221
21 11.145 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.229
22 11.153 0.296 0.301 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.221
23 11.131 0.320 0.248 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
24 11.164 0.327 0.251 1.965 1.974 1.970 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.235 0.236 0.236
37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.235
38 11.179 0.367 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.223 0.229
39 11.168 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.190 0.375 0.216 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 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 0.235 0.225 0.230
43 11.200 0.390 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.183 0.343 0.237 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.184 0.347 0.233 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.167 0.334 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.230
47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.342 0.237 1.976 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 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.226 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 0.232
64 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.231 0.230
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 0.006
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 11.169 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 11.170 0.321 0.244 1.975 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 0.006 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 0.228 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 0.200 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 0.497 0.036 0.204 0.232 0.207 0.114 0.073 0.111
0.139 0.104 0.071 0.107 0.142
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 408 MB
siesta: ==============================
Begin CG move = 53
==============================
outcoor: Atomic coordinates (fractional):
0.46506048 0.42660145 0.38027447 1 1 O
0.48353438 0.91156754 0.37651611 1 2 O
0.98761123 0.16907030 0.37581527 1 3 O
0.98225480 0.67220734 0.37959449 1 4 O
0.64779391 0.16915560 0.37583357 1 5 O
0.65315473 0.67227205 0.37956066 1 6 O
0.81756658 0.42186360 0.37866658 1 7 O
0.81758562 0.92266776 0.37428599 1 8 O
0.17048533 0.42661485 0.38034829 1 9 O
0.15197250 0.91164225 0.37658200 1 10 O
0.31771138 0.15737000 0.37922042 1 11 O
0.31778395 0.64771517 0.38025453 1 12 O
0.65077405 0.33795388 0.36966727 2 13 Zn
0.65278101 0.83610633 0.36614076 2 14 Zn
0.98449813 0.33796971 0.36973173 2 15 Zn
0.98264226 0.83619682 0.36631215 2 16 Zn
0.31766156 0.30733677 0.36158882 2 17 Zn
0.31768504 0.82859307 0.36796447 2 18 Zn
0.48490672 0.07821215 0.36699309 2 19 Zn
0.50699362 0.59748653 0.36086870 2 20 Zn
0.15057658 0.07825481 0.36690260 2 21 Zn
0.12852090 0.59746078 0.36093380 2 22 Zn
0.81766293 0.08953503 0.36554981 2 23 Zn
0.81769260 0.58806654 0.36814773 2 24 Zn
0.64806059 0.33622092 0.32561982 1 25 O
0.65108111 0.82831001 0.32284076 1 26 O
0.98754543 0.33621807 0.32570121 1 27 O
0.98438708 0.82845048 0.32295870 1 28 O
0.31774835 0.32974291 0.32154513 1 29 O
0.31768090 0.82923009 0.32459157 1 30 O
0.48484999 0.08217484 0.32271891 1 31 O
0.48396098 0.58317241 0.32073196 1 32 O
0.15066993 0.08213575 0.32273312 1 33 O
0.15179742 0.58306336 0.32080805 1 34 O
0.81762532 0.08511155 0.32195648 1 35 O
0.81780774 0.58128406 0.32397444 1 36 O
0.81779958 0.41280352 0.31088549 2 37 Zn
0.81772506 0.91504669 0.30967377 2 38 Zn
0.14973032 0.41286839 0.30884909 2 39 Zn
0.15096093 0.91335258 0.30973339 2 40 Zn
0.48573743 0.41288191 0.30885324 2 41 Zn
0.48441024 0.91337239 0.30973364 2 42 Zn
0.65019790 0.17089345 0.30937594 2 43 Zn
0.65765301 0.66360781 0.30761202 2 44 Zn
0.31773622 0.16057888 0.30773179 2 45 Zn
0.31779146 0.67040198 0.30742937 2 46 Zn
0.98514730 0.17098699 0.30945095 2 47 Zn
0.97849541 0.66370875 0.30774282 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
0.31781749 0.49985917 0.39172016 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 -7.2409 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2190 -117981.2114 -117981.2874 0.0112 -5.0701
Dipole moment in unit cell = 0.0000 0.0000 -7.9658 D
Electric field for dipole correction = 0.000000 0.000000 0.002202 Ry/Bohr/e
siesta: 2 -117981.3209 -117981.2046 -117981.2814 0.3601 -4.9695
Dipole moment in unit cell = 0.0000 0.0000 -7.2753 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 3 -117981.2191 -117981.2113 -117981.2857 0.0105 -5.0680
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: 4 -117981.2192 -117981.2115 -117981.2875 0.0103 -5.0679
Dipole moment in unit cell = 0.0000 0.0000 -7.2646 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 5 -117981.2188 -117981.2122 -117981.2881 0.0094 -5.0704
Dipole moment in unit cell = 0.0000 0.0000 -7.2887 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 6 -117981.2188 -117981.2143 -117981.2906 0.0060 -5.0713
Dipole moment in unit cell = 0.0000 0.0000 -7.2950 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 7 -117981.2188 -117981.2150 -117981.2910 0.0050 -5.0713
Dipole moment in unit cell = 0.0000 0.0000 -7.2984 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 8 -117981.2188 -117981.2163 -117981.2923 0.0031 -5.0719
Dipole moment in unit cell = 0.0000 0.0000 -7.2978 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 9 -117981.2186 -117981.2166 -117981.2925 0.0026 -5.0720
Dipole moment in unit cell = 0.0000 0.0000 -7.2971 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 10 -117981.2185 -117981.2175 -117981.2936 0.0013 -5.0720
Dipole moment in unit cell = 0.0000 0.0000 -7.2916 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 11 -117981.2185 -117981.2181 -117981.2943 0.0007 -5.0718
Dipole moment in unit cell = 0.0000 0.0000 -7.2911 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 12 -117981.2185 -117981.2182 -117981.2944 0.0006 -5.0716
Dipole moment in unit cell = 0.0000 0.0000 -7.2879 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 13 -117981.2187 -117981.2185 -117981.2946 0.0003 -5.0714
Dipole moment in unit cell = 0.0000 0.0000 -7.2860 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2185
siesta: Atomic forces (eV/Ang):
1 0.105080 -0.050418 -0.008092
2 0.017614 0.008022 -0.000481
3 -0.008715 0.028709 0.048981
4 -0.016285 0.029548 -0.001281
5 0.008684 0.023082 0.048144
6 0.013243 0.031531 -0.005070
7 0.009217 -0.012167 0.027139
8 0.003067 -0.019613 0.004965
9 -0.117435 -0.056562 -0.017702
10 -0.015576 0.017839 -0.001748
11 -0.002498 0.025571 -0.022800
12 0.000602 -0.078624 0.020214
13 0.024007 0.000893 -0.011394
14 -0.013698 0.006405 0.007885
15 -0.012849 -0.000584 -0.027943
16 0.008653 0.008190 0.011221
17 0.002858 0.008169 0.014697
18 0.001776 -0.033188 -0.010594
19 -0.020189 0.036684 0.090882
20 -0.069663 -0.015991 -0.002159
21 0.011512 0.020923 0.089620
22 0.064594 -0.009805 0.007821
23 0.002491 0.009804 0.005969
24 0.003096 0.045079 0.010794
25 -0.000935 -0.027621 0.006191
26 0.002728 0.013432 -0.012877
27 -0.002427 -0.013261 -0.003343
28 -0.007166 0.016141 -0.008360
29 -0.002313 -0.000718 -0.021180
30 0.001401 -0.008101 0.008356
31 -0.018875 0.008200 0.027170
32 0.027672 0.005001 0.001159
33 0.012018 0.011538 0.022959
34 -0.024935 -0.002574 0.008293
35 0.001999 0.019112 0.011452
36 0.007978 -0.020051 0.013696
37 -0.005778 0.000590 -0.001035
38 0.008028 0.021264 -0.009402
39 0.011153 0.009328 0.013868
40 0.008107 0.002621 0.009037
41 -0.017877 0.006737 0.014909
42 -0.011082 0.004222 0.011860
43 -0.014344 -0.037620 -0.002676
44 0.036340 0.005263 0.000026
45 -0.000743 0.005149 -0.028989
46 -0.002077 -0.005478 -0.004326
47 0.020592 -0.061280 -0.004771
48 -0.018291 0.001533 0.003722
49 0.000603 -0.010292 0.735574
50 0.000039 -0.065704 0.264970
51 0.002936 0.000927 0.117232
52 0.065645 -0.059102 0.364554
53 -0.003197 -0.001783 0.109962
54 -0.064517 -0.065812 0.358601
55 -0.050231 0.131555 0.581334
56 0.034003 -0.016767 0.164226
57 0.045077 0.127836 0.519519
58 -0.033946 -0.026958 0.106160
59 -0.001830 0.029540 0.158531
60 -0.001290 0.038352 0.046813
61 -0.013613 0.032403 0.168918
62 -0.005367 -0.073048 -0.039112
63 0.084867 0.015450 0.076000
64 0.017015 -0.003406 0.015679
65 -0.062616 0.010438 0.081480
66 -0.002257 -0.004549 0.021281
67 -0.001269 -0.047101 -0.105436
68 -0.001135 0.061493 -0.148679
69 -0.060282 -0.075016 -0.109521
70 -0.023854 0.063225 -0.061837
71 0.065438 -0.074068 -0.114724
72 0.027279 0.069487 -0.066338
73 0.001702 -0.000341 -0.054817
74 -0.000632 0.017020 -0.015838
75 -0.006000 0.001439 -0.034701
76 -0.000789 0.014144 0.006617
77 0.008694 0.001197 -0.038385
78 0.006510 0.011830 -0.002823
79 0.000247 0.008745 0.024737
80 0.000372 -0.013197 0.013654
81 0.008650 0.016838 -0.011270
82 0.006055 -0.014635 0.014065
83 -0.006108 0.017164 -0.006174
84 -0.004977 -0.017050 0.021138
85 -0.005851 0.035731 0.101856
86 -0.003985 0.039148 0.077180
87 -0.001861 0.034500 0.092857
88 -0.003761 0.042443 0.078663
89 0.005577 0.034126 0.109576
90 0.004751 0.038570 0.082921
91 -0.009138 -0.027309 -0.103059
92 -0.001265 -0.011619 -0.108635
93 0.000375 -0.029399 -0.098759
94 0.001035 -0.007627 -0.104237
95 0.007841 -0.030034 -0.111060
96 -0.000295 -0.006327 -0.105499
97 0.000192 0.023678 0.155717
98 0.001015 0.019722 0.160360
99 0.001429 0.022857 0.152191
100 0.001458 0.020859 0.159336
101 -0.001079 0.021676 0.151833
102 -0.000828 0.020241 0.159792
103 0.002133 -0.014817 0.013242
104 0.002153 -0.021253 0.015113
105 -0.003114 -0.014573 0.014901
106 -0.001415 -0.019392 0.013710
107 0.001350 -0.013520 0.016054
108 0.000489 -0.018599 0.017390
109 0.001681 -0.170146 -0.168302
110 0.000881 -0.169565 -0.172361
111 -0.001682 -0.169164 -0.168638
112 -0.000899 -0.168943 -0.171897
113 -0.001060 -0.168134 -0.168272
114 -0.000906 -0.170762 -0.171529
115 -0.001841 0.067775 -0.201979
116 -0.001876 0.071652 -0.203542
117 0.001053 0.067384 -0.200729
118 -0.000018 0.069894 -0.204488
119 0.000485 0.065650 -0.204729
120 0.000028 0.071154 -0.203351
121 -0.000618 0.067652 -0.341992
122 -0.000438 0.066167 -0.338738
123 0.000025 0.068569 -0.336968
124 0.000264 0.067142 -0.335629
125 0.000461 0.067035 -0.349900
126 0.000366 0.064860 -0.350090
127 -0.000090 -0.029908 -0.205492
128 -0.000020 -0.030617 -0.207716
129 0.000040 -0.030778 -0.210463
130 -0.000043 -0.031105 -0.209900
131 0.000064 -0.028783 -0.197189
132 -0.000006 -0.028996 -0.196105
133 0.008451 0.164945 0.051716
----------------------------------------
Tot 0.043488 -0.000757 -1.030642
----------------------------------------
Max 0.735574
Res 0.097980 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.164945 constrained
Stress-tensor-Voigt (kbar): -19.66 -18.89 -9.35 0.00 -0.51 -0.01
(Free)E + p*V (eV/cell) -117928.4721
Target enthalpy (eV/cell) -117981.2946
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.764 1.815 -0.021 1.737 1.747 1.739 -0.096 -0.084 -0.103
0.007 0.004 0.003 0.006 0.008
2 6.749 1.847 -0.027 1.662 1.904 1.624 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.897 1.643 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.634 1.864 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.634 1.863 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.760 1.844 -0.027 1.628 1.927 1.654 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.025 1.634 1.890 1.651 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.763 1.816 -0.021 1.737 1.747 1.739 -0.096 -0.084 -0.103
0.007 0.004 0.003 0.006 0.008
10 6.748 1.847 -0.027 1.662 1.903 1.624 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.865 -0.033 1.661 1.873 1.632 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.767 1.817 -0.022 1.742 1.746 1.739 -0.106 -0.085 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.759 1.742 1.745 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.750 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.758 1.741 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.749 1.754 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.772 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.791 1.859 -0.040 1.747 1.754 1.741 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.791 1.859 -0.040 1.747 1.754 1.742 -0.099 -0.107 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.823 1.860 -0.045 1.775 1.740 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.795 1.860 -0.041 1.745 1.750 1.754 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.795 1.859 -0.041 1.744 1.756 1.747 -0.099 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.771 1.759 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 1.768 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 1.768 -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 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -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 1.766 1.762 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.768 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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.155 0.361 0.220 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.155 0.362 0.220 1.969 1.981 1.970 1.981 1.960 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.146 0.301 0.294 1.979 1.967 1.969 1.982 1.968 0.006
0.008 0.008 0.006 0.004 0.223 0.231 0.200
18 11.144 0.336 0.235 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.229
20 11.154 0.297 0.300 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.146 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.230
22 11.153 0.296 0.300 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.131 0.319 0.248 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
24 11.164 0.327 0.251 1.965 1.974 1.970 1.976 1.951 0.009
0.008 0.010 0.007 0.009 0.235 0.236 0.236
37 11.207 0.395 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.236
38 11.180 0.367 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.223 0.229
39 11.168 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.190 0.375 0.216 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.168 0.335 0.236 1.976 1.979 1.973 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 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 0.235 0.225 0.230
43 11.200 0.390 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.343 0.237 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.184 0.347 0.233 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.230
47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.341 0.237 1.976 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 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.226 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 0.232
64 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.161 0.319 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 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.231 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 0.006
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 11.169 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 11.170 0.321 0.244 1.975 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 0.228 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 0.228 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 0.200 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 2.039 0.501 0.035 0.204 0.232 0.208 0.114 0.073 0.111
0.139 0.104 0.071 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 20. Mean atomic displacement = 0.0043
* Maximum dynamic memory allocated = 409 MB
siesta: ==============================
Begin CG move = 54
==============================
outcoor: Atomic coordinates (fractional):
0.46539918 0.42650924 0.38031058 1 1 O
0.48324578 0.91162053 0.37650210 1 2 O
0.98764373 0.16918777 0.37592505 1 3 O
0.98234770 0.67231555 0.37957763 1 4 O
0.64779593 0.16921940 0.37594213 1 5 O
0.65303677 0.67235607 0.37953673 1 6 O
0.81768646 0.42201700 0.37875167 1 7 O
0.81763123 0.92257754 0.37430421 1 8 O
0.17009027 0.42649852 0.38036331 1 9 O
0.15223419 0.91171864 0.37656194 1 10 O
0.31764090 0.15766584 0.37915173 1 11 O
0.31779449 0.64726334 0.38028946 1 12 O
0.65093257 0.33797666 0.36959726 2 13 Zn
0.65251998 0.83622403 0.36615274 2 14 Zn
0.98443977 0.33797780 0.36961076 2 15 Zn
0.98291771 0.83631316 0.36633471 2 16 Zn
0.31768480 0.30743436 0.36156972 2 17 Zn
0.31767211 0.82851751 0.36798100 2 18 Zn
0.48487332 0.07833136 0.36719104 2 19 Zn
0.50660873 0.59741312 0.36088087 2 20 Zn
0.15051207 0.07832358 0.36709163 2 21 Zn
0.12888167 0.59743462 0.36096345 2 22 Zn
0.81769664 0.08961539 0.36554269 2 23 Zn
0.81770508 0.58831219 0.36815766 2 24 Zn
0.64792749 0.33591447 0.32562689 1 25 O
0.65112928 0.82841251 0.32279989 1 26 O
0.98762194 0.33594987 0.32569211 1 27 O
0.98428667 0.82860414 0.32293626 1 28 O
0.31771871 0.32981709 0.32157492 1 29 O
0.31771363 0.82912283 0.32460438 1 30 O
0.48458995 0.08222845 0.32277432 1 31 O
0.48415852 0.58331568 0.32071996 1 32 O
0.15093789 0.08217850 0.32278596 1 33 O
0.15167403 0.58309329 0.32081773 1 34 O
0.81760370 0.08518432 0.32198502 1 35 O
0.81787739 0.58112305 0.32400563 1 36 O
0.81773280 0.41274724 0.31094338 2 37 Zn
0.81772975 0.91528823 0.30965562 2 38 Zn
0.14979838 0.41292113 0.30890605 2 39 Zn
0.15105296 0.91337874 0.30974211 2 40 Zn
0.48563178 0.41293712 0.30892922 2 41 Zn
0.48431398 0.91343067 0.30975389 2 42 Zn
0.65001539 0.17071764 0.30938681 2 43 Zn
0.65801582 0.66370307 0.30762109 2 44 Zn
0.31775427 0.16055343 0.30763165 2 45 Zn
0.31781276 0.67032693 0.30746204 2 46 Zn
0.98530603 0.17079097 0.30945651 2 47 Zn
0.97825752 0.66381683 0.30773996 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
0.31781203 0.50023320 0.39174549 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 -7.2472 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2231 -117981.2064 -117981.2825 0.0135 -5.0744
Dipole moment in unit cell = 0.0000 0.0000 -8.2629 D
Electric field for dipole correction = 0.000000 0.000000 0.002284 Ry/Bohr/e
siesta: 2 -117981.3836 -117981.1998 -117981.2767 0.4261 -4.8842
Dipole moment in unit cell = 0.0000 0.0000 -7.2975 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 3 -117981.2236 -117981.2067 -117981.2844 0.0122 -5.0690
Dipole moment in unit cell = 0.0000 0.0000 -7.2967 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 4 -117981.2236 -117981.2070 -117981.2823 0.0120 -5.0690
Dipole moment in unit cell = 0.0000 0.0000 -7.2643 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 5 -117981.2228 -117981.2096 -117981.2849 0.0102 -5.0719
Dipole moment in unit cell = 0.0000 0.0000 -7.2902 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 6 -117981.2228 -117981.2129 -117981.2891 0.0073 -5.0694
Dipole moment in unit cell = 0.0000 0.0000 -7.2861 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 7 -117981.2226 -117981.2132 -117981.2891 0.0071 -5.0701
Dipole moment in unit cell = 0.0000 0.0000 -7.2854 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 8 -117981.2226 -117981.2185 -117981.2944 0.0034 -5.0719
Dipole moment in unit cell = 0.0000 0.0000 -7.2860 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 9 -117981.2226 -117981.2185 -117981.2944 0.0028 -5.0716
Dipole moment in unit cell = 0.0000 0.0000 -7.2863 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 10 -117981.2225 -117981.2202 -117981.2961 0.0014 -5.0710
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: 11 -117981.2224 -117981.2213 -117981.2972 0.0010 -5.0714
Dipole moment in unit cell = 0.0000 0.0000 -7.2842 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 12 -117981.2225 -117981.2217 -117981.2977 0.0008 -5.0710
Dipole moment in unit cell = 0.0000 0.0000 -7.2841 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 13 -117981.2225 -117981.2220 -117981.2979 0.0007 -5.0709
Dipole moment in unit cell = 0.0000 0.0000 -7.2835 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 14 -117981.2224 -117981.2221 -117981.2981 0.0005 -5.0710
Dipole moment in unit cell = 0.0000 0.0000 -7.2834 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2222
siesta: Atomic forces (eV/Ang):
1 0.007455 -0.000818 0.003944
2 0.041716 0.000978 0.014707
3 -0.029134 0.016218 0.030263
4 0.004073 0.018910 -0.009543
5 0.025640 0.017759 0.029730
6 -0.007068 0.020601 -0.018199
7 -0.001455 -0.016917 0.001925
8 -0.005601 -0.005870 -0.006089
9 -0.001577 0.002947 0.002799
10 -0.032582 0.002764 0.017065
11 0.001888 0.008866 0.017207
12 -0.000364 0.089569 -0.015937
13 0.029274 0.000652 0.031003
14 0.026241 0.012244 -0.001420
15 -0.021202 0.001787 0.031860
16 -0.026919 0.005684 0.009266
17 -0.000973 0.055719 0.046162
18 0.003203 -0.036643 -0.028448
19 0.001516 0.021984 0.049915
20 0.008682 0.000239 -0.011022
21 0.009910 0.023325 0.084205
22 -0.021836 -0.010297 -0.016010
23 -0.002107 -0.004395 0.027176
24 -0.000698 -0.011594 0.022805
25 0.012582 -0.000671 0.006446
26 0.002628 0.014563 0.002063
27 -0.016317 0.007014 -0.007901
28 0.001852 0.006513 -0.001930
29 -0.000282 -0.014439 -0.051890
30 -0.004278 -0.007001 0.011297
31 0.001980 0.005530 0.031114
32 0.020485 0.000990 0.007736
33 -0.010765 0.007509 0.024723
34 -0.021507 0.006770 0.011091
35 0.003772 0.027787 0.008491
36 0.006592 -0.014665 0.012743
37 0.007365 -0.008987 -0.018217
38 0.005386 0.026329 -0.000211
39 -0.003750 -0.002135 -0.033388
40 0.000392 0.010045 0.017478
41 0.001634 0.003876 -0.039231
42 -0.001545 0.008515 0.008188
43 -0.005314 -0.026415 -0.012464
44 0.038658 0.004146 -0.008849
45 -0.004184 0.010056 0.035802
46 -0.010415 0.003776 -0.037532
47 0.014141 -0.042191 -0.009533
48 -0.011558 -0.006195 0.014868
49 0.000383 -0.010948 0.747806
50 0.000775 -0.062089 0.258130
51 0.002965 -0.001769 0.136046
52 0.066438 -0.056097 0.366465
53 -0.003509 -0.005176 0.135282
54 -0.066130 -0.061932 0.362140
55 -0.051704 0.127933 0.584342
56 0.037661 -0.016251 0.167227
57 0.046668 0.123920 0.521697
58 -0.035791 -0.025822 0.107623
59 -0.002071 0.031341 0.132315
60 -0.002386 0.038939 0.056587
61 -0.014071 0.033588 0.167346
62 -0.006611 -0.076429 -0.039894
63 0.090819 0.011035 0.072651
64 0.016134 -0.005284 0.021246
65 -0.068132 0.006907 0.077913
66 0.000274 -0.006297 0.025105
67 -0.000336 -0.036359 -0.104861
68 -0.000056 0.057863 -0.146188
69 -0.060123 -0.071392 -0.104991
70 -0.023115 0.063035 -0.061055
71 0.064209 -0.070201 -0.109939
72 0.025421 0.068288 -0.063958
73 0.001833 -0.000448 -0.054860
74 -0.000344 0.017357 -0.017087
75 -0.006964 0.002013 -0.033626
76 -0.000587 0.014464 0.004693
77 0.009559 0.001630 -0.036970
78 0.006059 0.012163 -0.004261
79 0.000050 0.007022 0.024489
80 0.000152 -0.012332 0.012658
81 0.008835 0.016020 -0.012508
82 0.006093 -0.014149 0.014153
83 -0.006153 0.016316 -0.007739
84 -0.004844 -0.016420 0.020716
85 -0.006276 0.036465 0.101801
86 -0.003958 0.038475 0.077417
87 -0.001746 0.035127 0.091368
88 -0.003595 0.042007 0.079676
89 0.005889 0.034908 0.109627
90 0.004556 0.037976 0.083536
91 -0.009399 -0.026902 -0.102382
92 -0.001032 -0.012306 -0.108672
93 0.000256 -0.029271 -0.098025
94 0.000883 -0.007864 -0.104226
95 0.008231 -0.029537 -0.110187
96 -0.000380 -0.006991 -0.105339
97 0.000171 0.023514 0.155850
98 0.000987 0.019832 0.160013
99 0.001540 0.022627 0.152239
100 0.001462 0.021043 0.159043
101 -0.001156 0.021447 0.151805
102 -0.000807 0.020386 0.159436
103 0.002147 -0.014842 0.012908
104 0.002173 -0.021157 0.015128
105 -0.003180 -0.014662 0.014630
106 -0.001429 -0.019224 0.013751
107 0.001415 -0.013599 0.015845
108 0.000466 -0.018428 0.017478
109 0.001732 -0.170144 -0.168401
110 0.000897 -0.169599 -0.172134
111 -0.001708 -0.169151 -0.168765
112 -0.000897 -0.168968 -0.171712
113 -0.001087 -0.168124 -0.168294
114 -0.000926 -0.170817 -0.171347
115 -0.001879 0.067942 -0.201901
116 -0.001912 0.071516 -0.203552
117 0.001066 0.067544 -0.200612
118 -0.000008 0.069753 -0.204459
119 0.000507 0.065825 -0.204708
120 0.000046 0.071001 -0.203317
121 -0.000624 0.067587 -0.342064
122 -0.000438 0.066208 -0.338862
123 0.000031 0.068509 -0.337048
124 0.000267 0.067186 -0.335748
125 0.000454 0.066969 -0.349974
126 0.000369 0.064910 -0.350197
127 -0.000091 -0.029896 -0.205377
128 -0.000020 -0.030598 -0.207600
129 0.000040 -0.030768 -0.210350
130 -0.000042 -0.031085 -0.209788
131 0.000064 -0.028771 -0.197073
132 -0.000006 -0.028976 -0.195990
133 -0.002457 -0.124481 0.060000
----------------------------------------
Tot 0.057627 -0.032537 -1.013602
----------------------------------------
Max 0.747806
Res 0.097636 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.124481 constrained
Stress-tensor-Voigt (kbar): -19.61 -18.95 -9.28 0.01 -0.45 -0.00
(Free)E + p*V (eV/cell) -117928.5411
Target enthalpy (eV/cell) -117981.2982
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 1.815 -0.021 1.736 1.747 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.633 1.864 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.758 1.845 -0.027 1.627 1.925 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.846 -0.025 1.634 1.889 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.020 1.736 1.747 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.864 -0.033 1.661 1.876 1.633 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.818 -0.024 1.749 1.746 1.740 -0.108 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.759 1.742 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.749 1.754 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.789 1.859 -0.039 1.746 1.754 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.790 1.859 -0.039 1.747 1.753 1.741 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.822 1.860 -0.045 1.775 1.740 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.795 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.796 1.860 -0.041 1.743 1.757 1.748 -0.099 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.771 1.759 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 1.768 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 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.759 1.768 -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 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.156 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.155 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.145 0.300 0.294 1.979 1.967 1.969 1.982 1.968 0.006
0.008 0.009 0.006 0.004 0.223 0.231 0.200
18 11.144 0.335 0.235 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.145 0.326 0.248 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.229
20 11.154 0.296 0.300 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
21 11.145 0.326 0.248 1.950 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.009 0.010 0.234 0.235 0.229
22 11.153 0.296 0.301 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.132 0.320 0.248 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
24 11.164 0.327 0.251 1.965 1.974 1.970 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.237
37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.179 0.367 0.219 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.223 0.229
39 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.190 0.376 0.215 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.168 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
42 11.190 0.376 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 0.230
43 11.200 0.390 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
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 0.233 0.230 0.233
45 11.183 0.347 0.233 1.974 1.979 1.972 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.342 0.237 1.976 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 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 0.232
64 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.161 0.319 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 0.230 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 0.231 0.231 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.231 0.230
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 0.006
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 11.169 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 11.170 0.321 0.244 1.975 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 0.006 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 0.228 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 0.200 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 2.040 0.502 0.035 0.204 0.232 0.208 0.113 0.073 0.113
0.139 0.104 0.071 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 411 MB
siesta: ==============================
Begin CG move = 55
==============================
outcoor: Atomic coordinates (fractional):
0.46594111 0.42636170 0.38036835 1 1 O
0.48278401 0.91170531 0.37647967 1 2 O
0.98769574 0.16937573 0.37610071 1 3 O
0.98249634 0.67248868 0.37955065 1 4 O
0.64779916 0.16932147 0.37611584 1 5 O
0.65284803 0.67249051 0.37949844 1 6 O
0.81787828 0.42226244 0.37888780 1 7 O
0.81770419 0.92243318 0.37433336 1 8 O
0.16945818 0.42631239 0.38038733 1 9 O
0.15265290 0.91184086 0.37652985 1 10 O
0.31752814 0.15813918 0.37904183 1 11 O
0.31781135 0.64654040 0.38034536 1 12 O
0.65118619 0.33801311 0.36948524 2 13 Zn
0.65210232 0.83641235 0.36617192 2 14 Zn
0.98434641 0.33799074 0.36941721 2 15 Zn
0.98335843 0.83649930 0.36637079 2 16 Zn
0.31772200 0.30759052 0.36153916 2 17 Zn
0.31765143 0.82839661 0.36800744 2 18 Zn
0.48481987 0.07852209 0.36750774 2 19 Zn
0.50599291 0.59729567 0.36090033 2 20 Zn
0.15040885 0.07843360 0.36739407 2 21 Zn
0.12945891 0.59739277 0.36101089 2 22 Zn
0.81775057 0.08974395 0.36553129 2 23 Zn
0.81772507 0.58870523 0.36817355 2 24 Zn
0.64771452 0.33542414 0.32563821 1 25 O
0.65120635 0.82857650 0.32273449 1 26 O
0.98774435 0.33552075 0.32567754 1 27 O
0.98412601 0.82885000 0.32290036 1 28 O
0.31767127 0.32993576 0.32162260 1 29 O
0.31776601 0.82895120 0.32462489 1 30 O
0.48417390 0.08231422 0.32286298 1 31 O
0.48447458 0.58354490 0.32070075 1 32 O
0.15136661 0.08224690 0.32287049 1 33 O
0.15147660 0.58314119 0.32083321 1 34 O
0.81756912 0.08530075 0.32203068 1 35 O
0.81798882 0.58086543 0.32405553 1 36 O
0.81762595 0.41265720 0.31103600 2 37 Zn
0.81773727 0.91567469 0.30962659 2 38 Zn
0.14990728 0.41300550 0.30899718 2 39 Zn
0.15120021 0.91342060 0.30975606 2 40 Zn
0.48546273 0.41302545 0.30905079 2 41 Zn
0.48415996 0.91352392 0.30978630 2 42 Zn
0.64972337 0.17043635 0.30940419 2 43 Zn
0.65859632 0.66385549 0.30763561 2 44 Zn
0.31778316 0.16051270 0.30747142 2 45 Zn
0.31784685 0.67020684 0.30751430 2 46 Zn
0.98556001 0.17047733 0.30946541 2 47 Zn
0.97787689 0.66398977 0.30773538 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
0.31780330 0.50083165 0.39178602 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 -7.1978 D
Electric field for dipole correction = 0.000000 0.000000 0.001989 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2143 -117981.1872 -117981.2631 0.0235 -5.0775
Dipole moment in unit cell = 0.0000 0.0000 -9.5425 D
Electric field for dipole correction = 0.000000 0.000000 0.002638 Ry/Bohr/e
siesta: 2 -117981.7412 -117981.1444 -117981.2222 0.8987 -4.6085
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: 3 -117981.2145 -117981.1871 -117981.2588 0.0225 -5.0681
Dipole moment in unit cell = 0.0000 0.0000 -7.3060 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 4 -117981.2146 -117981.1874 -117981.2624 0.0221 -5.0663
Dipole moment in unit cell = 0.0000 0.0000 -7.2691 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 5 -117981.2135 -117981.1903 -117981.2648 0.0199 -5.0697
Dipole moment in unit cell = 0.0000 0.0000 -7.2499 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 6 -117981.2128 -117981.1938 -117981.2692 0.0168 -5.0714
Dipole moment in unit cell = 0.0000 0.0000 -7.2951 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 7 -117981.2127 -117981.1978 -117981.2739 0.0124 -5.0677
Dipole moment in unit cell = 0.0000 0.0000 -7.2867 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 8 -117981.2125 -117981.1986 -117981.2740 0.0119 -5.0691
Dipole moment in unit cell = 0.0000 0.0000 -7.2808 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 9 -117981.2128 -117981.2060 -117981.2817 0.0052 -5.0720
Dipole moment in unit cell = 0.0000 0.0000 -7.2764 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 10 -117981.2126 -117981.2068 -117981.2824 0.0040 -5.0721
Dipole moment in unit cell = 0.0000 0.0000 -7.2861 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 11 -117981.2125 -117981.2086 -117981.2843 0.0022 -5.0702
Dipole moment in unit cell = 0.0000 0.0000 -7.2810 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 12 -117981.2123 -117981.2102 -117981.2858 0.0020 -5.0703
Dipole moment in unit cell = 0.0000 0.0000 -7.2816 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 13 -117981.2124 -117981.2108 -117981.2865 0.0010 -5.0703
Dipole moment in unit cell = 0.0000 0.0000 -7.2827 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 14 -117981.2124 -117981.2113 -117981.2870 0.0011 -5.0700
Dipole moment in unit cell = 0.0000 0.0000 -7.2773 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 15 -117981.2125 -117981.2118 -117981.2874 0.0007 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.2776 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 16 -117981.2124 -117981.2118 -117981.2875 0.0006 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.2781 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 17 -117981.2124 -117981.2118 -117981.2875 0.0005 -5.0704
Dipole moment in unit cell = 0.0000 0.0000 -7.2780 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 18 -117981.2123 -117981.2120 -117981.2876 0.0002 -5.0704
Dipole moment in unit cell = 0.0000 0.0000 -7.2784 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2121
siesta: Atomic forces (eV/Ang):
1 -0.161363 0.083413 0.020071
2 0.081545 -0.008218 0.041786
3 -0.063466 0.000896 -0.002484
4 0.036182 0.002914 -0.021615
5 0.053756 0.012518 -0.002106
6 -0.038539 0.002675 -0.038426
7 -0.018471 -0.024676 -0.041299
8 -0.019284 0.016517 -0.022169
9 0.196178 0.101772 0.031402
10 -0.061871 -0.018710 0.050888
11 0.010003 -0.024239 0.087036
12 -0.000755 0.391163 -0.078002
13 0.042106 -0.000119 0.098237
14 0.090742 0.007653 -0.020865
15 -0.038355 0.007579 0.117864
16 -0.099783 -0.000209 -0.006355
17 -0.006122 0.137167 0.090131
18 0.005595 -0.041506 -0.062024
19 0.030315 0.001284 -0.064823
20 0.157724 0.017614 -0.022568
21 0.002315 0.026900 -0.029548
22 -0.154864 -0.002072 -0.034015
23 -0.010007 -0.022428 0.062150
24 -0.004572 -0.092179 0.042762
25 0.034581 0.041155 0.009042
26 0.002128 0.016597 0.024467
27 -0.038164 0.038569 -0.016538
28 0.017042 -0.007933 0.009848
29 0.002524 -0.037332 -0.102549
30 -0.013168 -0.004845 0.017590
31 0.036563 0.000479 0.033392
32 0.009783 -0.006337 0.020309
33 -0.048137 0.001162 0.023333
34 -0.015598 0.021537 0.017485
35 0.007188 0.042101 0.002419
36 0.003616 -0.003769 0.011280
37 0.021260 -0.029191 -0.077886
38 0.000959 0.028074 0.011826
39 -0.024667 -0.012790 -0.083022
40 -0.014438 0.018565 0.026003
41 0.027785 0.001678 -0.103920
42 0.016674 0.009961 0.010226
43 0.003695 -0.015918 -0.028936
44 0.024405 0.004146 -0.016753
45 -0.012265 0.018768 0.163425
46 -0.016816 0.015538 -0.088640
47 0.007886 -0.023803 -0.018285
48 -0.015488 -0.008695 0.019656
49 0.000029 -0.011688 0.767200
50 0.001840 -0.056383 0.246707
51 0.003116 -0.006261 0.166438
52 0.068048 -0.050791 0.369962
53 -0.004430 -0.010686 0.175796
54 -0.068985 -0.055178 0.368470
55 -0.054599 0.121604 0.589440
56 0.044557 -0.015288 0.172123
57 0.049781 0.117271 0.525381
58 -0.039612 -0.023862 0.109668
59 -0.002537 0.034227 0.088294
60 -0.004190 0.039746 0.072097
61 -0.014741 0.035326 0.164770
62 -0.008596 -0.081635 -0.041304
63 0.100284 0.003906 0.066645
64 0.014616 -0.008007 0.030205
65 -0.076945 0.001171 0.071636
66 0.004377 -0.008816 0.031314
67 0.001139 -0.019170 -0.104646
68 0.001627 0.051919 -0.142516
69 -0.059965 -0.065623 -0.097853
70 -0.021822 0.062623 -0.059582
71 0.062430 -0.064105 -0.102518
72 0.022344 0.066215 -0.059896
73 0.001968 -0.000326 -0.054981
74 0.000118 0.017780 -0.018973
75 -0.008322 0.003046 -0.032129
76 -0.000133 0.014954 0.001665
77 0.010776 0.002460 -0.034939
78 0.005281 0.012546 -0.006577
79 -0.000223 0.004391 0.024069
80 -0.000093 -0.011223 0.011077
81 0.008956 0.014788 -0.014200
82 0.006076 -0.013590 0.014240
83 -0.006101 0.015058 -0.010035
84 -0.004580 -0.015619 0.020024
85 -0.006913 0.037636 0.101712
86 -0.003895 0.037442 0.077759
87 -0.001555 0.036084 0.089071
88 -0.003337 0.041264 0.081298
89 0.006335 0.036173 0.109726
90 0.004242 0.037060 0.084444
91 -0.009844 -0.026332 -0.101253
92 -0.000598 -0.013381 -0.108675
93 0.000068 -0.029099 -0.096884
94 0.000624 -0.008190 -0.104200
95 0.008871 -0.028803 -0.108735
96 -0.000544 -0.008011 -0.105049
97 0.000125 0.023303 0.156100
98 0.000951 0.019943 0.159499
99 0.001643 0.022367 0.152349
100 0.001452 0.021227 0.158665
101 -0.001222 0.021140 0.151815
102 -0.000729 0.020536 0.158984
103 0.002194 -0.014919 0.012492
104 0.002219 -0.021032 0.015177
105 -0.003296 -0.014784 0.014278
106 -0.001431 -0.018999 0.013816
107 0.001463 -0.013696 0.015577
108 0.000393 -0.018182 0.017642
109 0.001815 -0.170146 -0.168555
110 0.000914 -0.169614 -0.171854
111 -0.001754 -0.169127 -0.168952
112 -0.000874 -0.168958 -0.171479
113 -0.001125 -0.168112 -0.168372
114 -0.000964 -0.170872 -0.171153
115 -0.001936 0.068192 -0.201830
116 -0.001956 0.071275 -0.203576
117 0.001093 0.067790 -0.200496
118 0.000003 0.069502 -0.204433
119 0.000547 0.066100 -0.204720
120 0.000083 0.070732 -0.203255
121 -0.000659 0.067508 -0.342033
122 -0.000467 0.066304 -0.338907
123 0.000042 0.068419 -0.337013
124 0.000278 0.067273 -0.335819
125 0.000473 0.066883 -0.349930
126 0.000361 0.064992 -0.350237
127 -0.000094 -0.029909 -0.205351
128 -0.000022 -0.030580 -0.207584
129 0.000042 -0.030783 -0.210320
130 -0.000041 -0.031066 -0.209772
131 0.000066 -0.028781 -0.197046
132 -0.000006 -0.028955 -0.195975
133 -0.020226 -0.601214 0.080972
----------------------------------------
Tot 0.050655 -0.060189 -1.125215
----------------------------------------
Max 0.767200
Res 0.108123 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.601214 constrained
Stress-tensor-Voigt (kbar): -19.50 -19.06 -9.23 0.02 -0.35 0.01
(Free)E + p*V (eV/cell) -117928.5756
Target enthalpy (eV/cell) -117981.2878
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 1.814 -0.020 1.734 1.746 1.731 -0.095 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.753 1.846 -0.027 1.662 1.909 1.625 -0.078 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.897 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.864 -0.033 1.632 1.866 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.644 1.898 1.641 -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 1.865 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.755 1.846 -0.027 1.625 1.921 1.656 -0.076 -0.142 -0.075
0.006 0.006 0.004 0.006 0.006
8 6.737 1.847 -0.025 1.633 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.755 1.814 -0.019 1.734 1.746 1.730 -0.095 -0.084 -0.099
0.007 0.004 0.004 0.006 0.008
10 6.753 1.846 -0.027 1.662 1.909 1.625 -0.078 -0.139 -0.074
0.007 0.006 0.004 0.006 0.006
11 6.752 1.862 -0.033 1.663 1.880 1.633 -0.072 -0.134 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.780 1.820 -0.025 1.760 1.746 1.741 -0.112 -0.085 -0.095
0.009 0.008 0.004 0.004 0.006
25 6.796 1.859 -0.041 1.760 1.742 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.796 1.859 -0.041 1.760 1.741 1.747 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.748 1.754 1.747 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.833 1.859 -0.046 1.787 1.747 1.771 -0.112 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.755 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.788 1.859 -0.039 1.745 1.753 1.739 -0.098 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.752 1.739 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.822 1.860 -0.045 1.774 1.740 1.775 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.796 1.860 -0.041 1.747 1.750 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.797 1.860 -0.041 1.743 1.757 1.749 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
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 6.827 1.854 -0.042 1.770 1.759 1.767 -0.106 -0.104 -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 6.827 1.854 -0.042 1.770 1.760 1.767 -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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.759 1.768 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.827 1.856 -0.044 1.768 1.761 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 1.767 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.214
14 11.137 0.310 0.259 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 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.214
16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.950 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.143 0.299 0.294 1.979 1.967 1.969 1.982 1.968 0.006
0.008 0.009 0.006 0.004 0.223 0.231 0.200
18 11.143 0.334 0.236 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.203 0.233 0.243
19 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 0.235 0.229
20 11.154 0.296 0.300 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
21 11.142 0.325 0.248 1.949 1.975 1.965 1.976 1.959 0.010
0.009 0.011 0.008 0.011 0.233 0.235 0.229
22 11.153 0.295 0.301 1.971 1.977 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.219
23 11.134 0.322 0.247 1.956 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
24 11.164 0.328 0.251 1.965 1.974 1.970 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.237
37 11.208 0.397 0.206 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.179 0.365 0.219 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.168 0.336 0.235 1.976 1.979 1.974 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.191 0.377 0.215 1.973 1.979 1.972 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.169 0.336 0.235 1.976 1.979 1.974 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
42 11.190 0.376 0.215 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
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 0.233 0.230 0.233
45 11.183 0.346 0.234 1.974 1.979 1.972 1.977 1.976 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.199 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.343 0.236 1.976 1.978 1.972 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 0.232
64 11.161 0.319 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
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 0.319 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 0.230 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 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
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 11.169 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 11.170 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 0.228 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 0.006 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 2.042 0.503 0.035 0.203 0.232 0.209 0.111 0.073 0.115
0.140 0.104 0.071 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 414 MB
siesta: ==============================
Begin CG move = 56
==============================
outcoor: Atomic coordinates (fractional):
0.46540450 0.42650779 0.38031114 1 1 O
0.48324124 0.91162136 0.37650188 1 2 O
0.98764425 0.16918962 0.37592678 1 3 O
0.98234916 0.67231725 0.37957736 1 4 O
0.64779596 0.16922040 0.37594384 1 5 O
0.65303492 0.67235739 0.37953636 1 6 O
0.81768835 0.42201941 0.37875300 1 7 O
0.81763194 0.92257612 0.37430450 1 8 O
0.17008407 0.42649669 0.38036355 1 9 O
0.15223830 0.91171984 0.37656163 1 10 O
0.31763979 0.15767049 0.37915065 1 11 O
0.31779466 0.64725624 0.38029001 1 12 O
0.65093506 0.33797702 0.36959616 2 13 Zn
0.65251588 0.83622588 0.36615293 2 14 Zn
0.98443886 0.33797792 0.36960886 2 15 Zn
0.98292204 0.83631498 0.36633506 2 16 Zn
0.31768517 0.30743590 0.36156942 2 17 Zn
0.31767191 0.82851632 0.36798126 2 18 Zn
0.48487279 0.07833323 0.36719414 2 19 Zn
0.50660268 0.59741197 0.36088106 2 20 Zn
0.15051106 0.07832466 0.36709460 2 21 Zn
0.12888734 0.59743421 0.36096392 2 22 Zn
0.81769717 0.08961665 0.36554258 2 23 Zn
0.81770528 0.58831605 0.36815782 2 24 Zn
0.64792539 0.33590965 0.32562701 1 25 O
0.65113003 0.82841412 0.32279925 1 26 O
0.98762314 0.33594566 0.32569196 1 27 O
0.98428509 0.82860655 0.32293591 1 28 O
0.31771824 0.32981825 0.32157539 1 29 O
0.31771415 0.82912114 0.32460458 1 30 O
0.48458587 0.08222929 0.32277519 1 31 O
0.48416162 0.58331793 0.32071977 1 32 O
0.15094210 0.08217917 0.32278679 1 33 O
0.15167209 0.58309376 0.32081788 1 34 O
0.81760336 0.08518546 0.32198547 1 35 O
0.81787848 0.58112052 0.32400612 1 36 O
0.81773175 0.41274636 0.31094429 2 37 Zn
0.81772983 0.91529203 0.30965534 2 38 Zn
0.14979945 0.41292196 0.30890694 2 39 Zn
0.15105440 0.91337915 0.30974224 2 40 Zn
0.48563012 0.41293798 0.30893042 2 41 Zn
0.48431246 0.91343159 0.30975421 2 42 Zn
0.65001252 0.17071488 0.30938698 2 43 Zn
0.65802152 0.66370457 0.30762123 2 44 Zn
0.31775456 0.16055303 0.30763008 2 45 Zn
0.31781310 0.67032575 0.30746255 2 46 Zn
0.98530853 0.17078789 0.30945660 2 47 Zn
0.97825378 0.66381853 0.30773991 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
0.31781195 0.50023908 0.39174589 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 -7.3344 D
Electric field for dipole correction = 0.000000 0.000000 0.002027 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2260 -117981.2456 -117981.3213 0.0219 -5.0654
Dipole moment in unit cell = 0.0000 0.0000 -6.0520 D
Electric field for dipole correction = 0.000000 0.000000 0.001673 Ry/Bohr/e
siesta: 2 -117981.7145 -117981.2119 -117981.2867 0.1303 -5.0945
Dipole moment in unit cell = 0.0000 0.0000 -7.3043 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 3 -117981.2239 -117981.2449 -117981.3358 0.0203 -5.0693
Dipole moment in unit cell = 0.0000 0.0000 -7.2911 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 4 -117981.2233 -117981.2443 -117981.3202 0.0193 -5.0709
Dipole moment in unit cell = 0.0000 0.0000 -7.2917 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 5 -117981.2230 -117981.2394 -117981.3159 0.0137 -5.0712
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: 6 -117981.2229 -117981.2375 -117981.3132 0.0122 -5.0721
Dipole moment in unit cell = 0.0000 0.0000 -7.2819 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 7 -117981.2227 -117981.2304 -117981.3064 0.0070 -5.0697
Dipole moment in unit cell = 0.0000 0.0000 -7.2763 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 8 -117981.2227 -117981.2293 -117981.3053 0.0061 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.2715 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 9 -117981.2227 -117981.2251 -117981.3013 0.0029 -5.0711
Dipole moment in unit cell = 0.0000 0.0000 -7.2774 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 10 -117981.2227 -117981.2243 -117981.3004 0.0023 -5.0707
Dipole moment in unit cell = 0.0000 0.0000 -7.2863 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 11 -117981.2227 -117981.2237 -117981.2997 0.0018 -5.0702
Dipole moment in unit cell = 0.0000 0.0000 -7.2829 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 12 -117981.2226 -117981.2224 -117981.2982 0.0015 -5.0707
Dipole moment in unit cell = 0.0000 0.0000 -7.2808 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 13 -117981.2226 -117981.2223 -117981.2981 0.0009 -5.0709
Dipole moment in unit cell = 0.0000 0.0000 -7.2856 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 14 -117981.2226 -117981.2221 -117981.2981 0.0008 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.2821 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 15 -117981.2224 -117981.2220 -117981.2979 0.0006 -5.0711
Dipole moment in unit cell = 0.0000 0.0000 -7.2837 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 16 -117981.2225 -117981.2221 -117981.2981 0.0005 -5.0709
Dipole moment in unit cell = 0.0000 0.0000 -7.2835 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 17 -117981.2225 -117981.2222 -117981.2981 0.0003 -5.0709
Dipole moment in unit cell = 0.0000 0.0000 -7.2833 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2222
siesta: Atomic forces (eV/Ang):
1 0.004172 -0.000196 0.003236
2 0.041572 0.001663 0.016386
3 -0.027641 0.016142 0.028559
4 0.004698 0.018449 -0.009418
5 0.024346 0.017809 0.028755
6 -0.007573 0.020161 -0.018193
7 -0.001408 -0.016651 -0.001328
8 -0.005675 -0.006187 -0.005818
9 0.002165 0.003837 0.002106
10 -0.032672 0.003183 0.018769
11 0.001754 0.007682 0.019567
12 -0.000473 0.095290 -0.016202
13 0.029432 0.000893 0.033958
14 0.027157 0.012104 -0.002528
15 -0.021441 0.002216 0.035610
16 -0.027940 0.005432 0.007931
17 -0.000952 0.058129 0.046699
18 0.003240 -0.036092 -0.030365
19 0.002194 0.021840 0.047692
20 0.011349 0.000852 -0.010896
21 0.010287 0.023851 0.071033
22 -0.024296 -0.010136 -0.016051
23 -0.002127 -0.004245 0.028662
24 -0.000696 -0.012741 0.023330
25 0.012896 0.000223 0.006459
26 0.002908 0.014567 0.002578
27 -0.016307 0.007509 -0.007868
28 0.001950 0.005998 -0.001534
29 -0.000595 -0.016254 -0.052504
30 -0.004321 -0.006553 0.011897
31 0.001977 0.005685 0.031959
32 0.020059 0.000710 0.008329
33 -0.010842 0.007979 0.026014
34 -0.021353 0.006973 0.011602
35 0.003817 0.027846 0.007406
36 0.006655 -0.013409 0.012660
37 0.007436 -0.009754 -0.019255
38 0.005593 0.026642 0.000136
39 -0.004341 -0.002516 -0.034637
40 0.000072 0.009738 0.017497
41 0.002384 0.003620 -0.040783
42 -0.001301 0.008072 0.007914
43 -0.004391 -0.025799 -0.012652
44 0.038127 0.003821 -0.009054
45 -0.004102 0.010747 0.038326
46 -0.010446 0.003861 -0.038739
47 0.013042 -0.041484 -0.009930
48 -0.011284 -0.006497 0.015206
49 0.000419 -0.010924 0.747985
50 0.000657 -0.062222 0.257781
51 0.002786 -0.002006 0.136628
52 0.066706 -0.055877 0.366720
53 -0.003429 -0.005357 0.136066
54 -0.066309 -0.061805 0.362673
55 -0.051940 0.127720 0.584448
56 0.038204 -0.016029 0.167412
57 0.046984 0.123817 0.521674
58 -0.036342 -0.025722 0.107544
59 -0.002126 0.031506 0.131565
60 -0.002307 0.039120 0.056634
61 -0.014047 0.033448 0.167351
62 -0.006610 -0.076481 -0.040007
63 0.090827 0.011038 0.072413
64 0.016022 -0.005282 0.021532
65 -0.068162 0.006860 0.077742
66 0.000379 -0.006239 0.025329
67 -0.000318 -0.036214 -0.104883
68 -0.000106 0.057773 -0.146144
69 -0.060102 -0.071369 -0.104771
70 -0.023064 0.063017 -0.060837
71 0.064177 -0.070188 -0.109763
72 0.025415 0.068242 -0.063742
73 0.001819 -0.000195 -0.054997
74 -0.000346 0.017268 -0.017091
75 -0.006885 0.002097 -0.033873
76 -0.000533 0.014514 0.004718
77 0.009469 0.001758 -0.037214
78 0.005998 0.012138 -0.004283
79 0.000063 0.007073 0.024410
80 0.000221 -0.012542 0.012622
81 0.008710 0.016064 -0.012409
82 0.006075 -0.014295 0.014060
83 -0.006011 0.016367 -0.007693
84 -0.004892 -0.016575 0.020677
85 -0.006258 0.036467 0.101840
86 -0.003953 0.038494 0.077453
87 -0.001742 0.035093 0.091479
88 -0.003592 0.041972 0.079717
89 0.005869 0.034916 0.109679
90 0.004555 0.037991 0.083556
91 -0.009433 -0.026956 -0.102295
92 -0.000996 -0.012298 -0.108555
93 0.000256 -0.029303 -0.097994
94 0.000874 -0.007818 -0.104139
95 0.008261 -0.029581 -0.110094
96 -0.000400 -0.006970 -0.105226
97 0.000162 0.023537 0.155815
98 0.000996 0.019802 0.159997
99 0.001503 0.022646 0.152214
100 0.001452 0.020991 0.159033
101 -0.001107 0.021451 0.151769
102 -0.000801 0.020330 0.159438
103 0.002156 -0.014840 0.012905
104 0.002168 -0.021163 0.015074
105 -0.003178 -0.014622 0.014615
106 -0.001405 -0.019242 0.013729
107 0.001409 -0.013572 0.015833
108 0.000446 -0.018443 0.017446
109 0.001735 -0.170140 -0.168389
110 0.000896 -0.169594 -0.172147
111 -0.001709 -0.169144 -0.168750
112 -0.000895 -0.168958 -0.171728
113 -0.001087 -0.168126 -0.168303
114 -0.000927 -0.170816 -0.171385
115 -0.001881 0.067948 -0.201928
116 -0.001913 0.071517 -0.203557
117 0.001070 0.067552 -0.200643
118 -0.000006 0.069753 -0.204464
119 0.000512 0.065834 -0.204738
120 0.000049 0.071003 -0.203313
121 -0.000625 0.067601 -0.342042
122 -0.000445 0.066216 -0.338843
123 0.000026 0.068524 -0.337025
124 0.000265 0.067199 -0.335737
125 0.000461 0.066977 -0.349952
126 0.000368 0.064917 -0.350182
127 -0.000092 -0.029902 -0.205398
128 -0.000022 -0.030596 -0.207623
129 0.000041 -0.030775 -0.210369
130 -0.000042 -0.031083 -0.209810
131 0.000065 -0.028776 -0.197095
132 -0.000005 -0.028973 -0.196014
133 -0.003050 -0.133868 0.060038
----------------------------------------
Tot 0.058540 -0.031317 -1.023309
----------------------------------------
Max 0.747985
Res 0.097685 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.133868 constrained
Stress-tensor-Voigt (kbar): -19.60 -18.95 -9.28 0.01 -0.45 -0.00
(Free)E + p*V (eV/cell) -117928.5496
Target enthalpy (eV/cell) -117981.2981
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.021 1.736 1.746 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.865 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.633 1.864 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.758 1.845 -0.027 1.627 1.925 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.846 -0.025 1.634 1.889 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.020 1.736 1.746 1.736 -0.096 -0.084 -0.101
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 6.749 1.864 -0.033 1.661 1.876 1.633 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.818 -0.024 1.749 1.746 1.740 -0.108 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.759 1.742 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.796 1.859 -0.040 1.749 1.754 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.790 1.859 -0.039 1.746 1.754 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.790 1.859 -0.039 1.747 1.753 1.741 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.822 1.860 -0.045 1.775 1.740 1.775 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.795 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.796 1.860 -0.041 1.743 1.757 1.748 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.771 1.759 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 1.768 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 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.826 1.856 -0.043 1.767 1.759 1.768 -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 6.830 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.155 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.145 0.300 0.294 1.979 1.967 1.969 1.982 1.968 0.006
0.008 0.009 0.006 0.004 0.223 0.231 0.200
18 11.144 0.335 0.235 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.145 0.326 0.248 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.229
20 11.154 0.297 0.300 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
21 11.144 0.325 0.248 1.950 1.974 1.965 1.975 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.229
22 11.153 0.296 0.301 1.971 1.977 1.969 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.132 0.320 0.248 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
24 11.164 0.327 0.251 1.965 1.974 1.970 1.976 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.237
37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.179 0.367 0.219 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.223 0.229
39 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.190 0.376 0.215 1.974 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.168 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
42 11.190 0.376 0.215 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
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 0.233 0.230 0.233
45 11.183 0.347 0.233 1.974 1.979 1.972 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.342 0.237 1.976 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 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 0.232
64 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.161 0.319 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 0.230 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 0.231 0.231 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
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 11.169 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 11.170 0.321 0.244 1.975 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 0.228 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 0.200 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 2.040 0.502 0.035 0.204 0.232 0.208 0.113 0.073 0.113
0.139 0.104 0.071 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 21. Mean atomic displacement = 0.0043
* Maximum dynamic memory allocated = 416 MB
siesta: ==============================
Begin CG move = 57
==============================
outcoor: Atomic coordinates (fractional):
0.46568537 0.42643762 0.38034245 1 1 O
0.48329633 0.91167044 0.37651296 1 2 O
0.98748826 0.16936879 0.37604661 1 3 O
0.98244938 0.67250252 0.37955233 1 4 O
0.64795631 0.16936880 0.37606302 1 5 O
0.65289717 0.67253422 0.37949447 1 6 O
0.81776894 0.42204021 0.37881497 1 7 O
0.81762907 0.92247360 0.37431047 1 8 O
0.16980235 0.42643125 0.38037756 1 9 O
0.15222113 0.91179503 0.37657133 1 10 O
0.31759846 0.15793543 0.37912499 1 11 O
0.31779946 0.64745626 0.38029483 1 12 O
0.65124577 0.33799912 0.36958846 2 13 Zn
0.65249757 0.83638241 0.36615857 2 14 Zn
0.98425528 0.33799650 0.36956518 2 15 Zn
0.98294603 0.83643279 0.36636240 2 16 Zn
0.31769637 0.30783741 0.36161663 2 17 Zn
0.31768337 0.82825582 0.36795364 2 18 Zn
0.48486210 0.07854590 0.36740520 2 19 Zn
0.50638850 0.59736181 0.36087581 2 20 Zn
0.15052986 0.07851091 0.36732972 2 21 Zn
0.12899900 0.59735735 0.36096498 2 22 Zn
0.81770854 0.08965284 0.36557500 2 23 Zn
0.81771009 0.58842802 0.36819599 2 24 Zn
0.64790985 0.33568142 0.32564081 1 25 O
0.65118508 0.82857318 0.32277203 1 26 O
0.98757405 0.33578724 0.32567478 1 27 O
0.98422262 0.82875551 0.32291709 1 28 O
0.31769216 0.32978196 0.32152854 1 29 O
0.31771047 0.82900379 0.32462985 1 30 O
0.48440404 0.08230155 0.32285878 1 31 O
0.48444042 0.58342923 0.32072175 1 32 O
0.15107202 0.08225627 0.32286062 1 33 O
0.15144038 0.58315558 0.32084041 1 34 O
0.81761208 0.08539729 0.32201659 1 35 O
0.81797405 0.58092419 0.32404615 1 36 O
0.81773025 0.41264910 0.31096228 2 37 Zn
0.81776983 0.91562343 0.30964193 2 38 Zn
0.14982210 0.41294723 0.30890397 2 39 Zn
0.15112379 0.91345376 0.30977182 2 40 Zn
0.48556655 0.41299978 0.30893359 2 41 Zn
0.48423189 0.91352084 0.30977980 2 42 Zn
0.64984720 0.17043747 0.30937845 2 43 Zn
0.65854195 0.66379750 0.30761610 2 44 Zn
0.31774132 0.16059469 0.30760557 2 45 Zn
0.31776090 0.67029136 0.30743599 2 46 Zn
0.98551248 0.17040671 0.30944769 2 47 Zn
0.97800202 0.66386277 0.30775780 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
0.31778796 0.49976283 0.39184394 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 -7.1149 D
Electric field for dipole correction = 0.000000 0.000000 0.001967 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2260 -117981.1824 -117981.2584 0.0235 -5.0704
Dipole moment in unit cell = 0.0000 0.0000 -10.3168 D
Electric field for dipole correction = 0.000000 0.000000 0.002852 Ry/Bohr/e
siesta: 2 -117981.6724 -117981.1445 -117981.2227 0.1303 -4.6217
Dipole moment in unit cell = 0.0000 0.0000 -7.3136 D
Electric field for dipole correction = 0.000000 0.000000 0.002021 Ry/Bohr/e
siesta: 3 -117981.2283 -117981.1830 -117981.2482 0.0219 -5.0521
Dipole moment in unit cell = 0.0000 0.0000 -7.2373 D
Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e
siesta: 4 -117981.2266 -117981.1833 -117981.2571 0.0223 -5.0598
Dipole moment in unit cell = 0.0000 0.0000 -7.2890 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 5 -117981.2273 -117981.1854 -117981.2607 0.0208 -5.0563
Dipole moment in unit cell = 0.0000 0.0000 -7.2430 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 6 -117981.2256 -117981.1998 -117981.2741 0.0134 -5.0701
Dipole moment in unit cell = 0.0000 0.0000 -7.2640 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 7 -117981.2255 -117981.2080 -117981.2838 0.0089 -5.0709
Dipole moment in unit cell = 0.0000 0.0000 -7.2884 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 8 -117981.2254 -117981.2110 -117981.2867 0.0072 -5.0685
Dipole moment in unit cell = 0.0000 0.0000 -7.2904 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 9 -117981.2248 -117981.2174 -117981.2928 0.0037 -5.0686
Dipole moment in unit cell = 0.0000 0.0000 -7.2863 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 10 -117981.2248 -117981.2186 -117981.2945 0.0031 -5.0688
Dipole moment in unit cell = 0.0000 0.0000 -7.2778 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 11 -117981.2248 -117981.2213 -117981.2972 0.0020 -5.0684
Dipole moment in unit cell = 0.0000 0.0000 -7.2612 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 12 -117981.2249 -117981.2234 -117981.2993 0.0011 -5.0683
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: 13 -117981.2250 -117981.2240 -117981.2999 0.0007 -5.0681
Dipole moment in unit cell = 0.0000 0.0000 -7.2561 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 14 -117981.2251 -117981.2244 -117981.3003 0.0007 -5.0676
Dipole moment in unit cell = 0.0000 0.0000 -7.2549 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 15 -117981.2251 -117981.2246 -117981.3005 0.0004 -5.0675
Dipole moment in unit cell = 0.0000 0.0000 -7.2543 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2247
siesta: Atomic forces (eV/Ang):
1 -0.049553 0.019419 0.015249
2 0.007442 -0.003079 0.017136
3 -0.023656 -0.004127 0.013798
4 0.003813 -0.008157 -0.007948
5 0.021131 0.000746 0.014969
6 -0.002602 -0.003497 -0.020037
7 -0.003915 0.012772 0.000174
8 -0.004265 0.029038 -0.002666
9 0.055247 0.020853 0.015479
10 -0.003203 -0.012002 0.021357
11 0.011809 0.038468 0.047178
12 -0.003516 -0.071973 0.030922
13 0.004371 -0.007649 0.027149
14 0.020162 -0.010342 -0.022183
15 -0.008844 -0.005653 0.039966
16 -0.022707 0.001083 -0.004434
17 -0.000099 0.039379 -0.046554
18 0.002768 0.036673 -0.007510
19 0.031767 -0.022865 -0.017925
20 0.037809 0.014180 -0.001174
21 -0.024922 -0.011545 -0.000457
22 -0.027737 0.009387 0.006847
23 -0.002552 -0.014599 0.021680
24 -0.004392 -0.030432 0.026886
25 0.005337 0.015201 0.000273
26 0.007579 0.007432 0.004579
27 -0.005147 0.007130 -0.008301
28 0.001881 -0.002480 0.002258
29 0.001626 -0.005795 0.000446
30 -0.004394 -0.004854 -0.000599
31 0.014391 -0.001956 0.030873
32 -0.002576 0.002541 -0.011087
33 -0.013705 -0.004095 0.030218
34 0.006141 0.002694 -0.009260
35 0.001068 0.018310 0.010294
36 0.001622 -0.008474 0.013521
37 -0.000428 -0.008704 -0.033851
38 -0.000775 0.038572 0.010639
39 -0.020283 -0.005170 -0.030353
40 -0.002948 0.013560 0.012808
41 0.024749 -0.003894 -0.034352
42 0.005726 0.004590 0.009400
43 0.002093 0.017693 -0.005563
44 0.020159 0.009163 0.000650
45 -0.002887 -0.007117 0.071551
46 -0.000487 -0.003076 -0.013268
47 0.001166 0.025346 -0.001641
48 -0.019695 0.002786 0.006032
49 -0.000417 -0.010338 0.750440
50 0.000777 -0.057820 0.253243
51 0.003155 -0.000392 0.134522
52 0.067847 -0.054314 0.374598
53 -0.003410 -0.004756 0.135619
54 -0.067506 -0.059763 0.369542
55 -0.053203 0.124081 0.584071
56 0.040624 -0.016061 0.167368
57 0.047904 0.119831 0.519795
58 -0.037652 -0.026206 0.114248
59 -0.001901 0.030779 0.122992
60 -0.003027 0.037496 0.051236
61 -0.013878 0.034223 0.163957
62 -0.005387 -0.078542 -0.042447
63 0.090639 0.008859 0.070044
64 0.018616 -0.006323 0.022976
65 -0.068137 0.004567 0.075362
66 -0.002804 -0.006906 0.024962
67 -0.000023 -0.034685 -0.104529
68 -0.000310 0.060753 -0.145807
69 -0.061271 -0.070287 -0.102376
70 -0.021359 0.062417 -0.058685
71 0.064980 -0.068467 -0.107761
72 0.023836 0.068665 -0.061967
73 0.001728 -0.000159 -0.054523
74 -0.000428 0.017252 -0.017715
75 -0.007028 0.002316 -0.033501
76 -0.000747 0.014791 0.005261
77 0.009708 0.001919 -0.037028
78 0.006364 0.012269 -0.004056
79 0.000057 0.006871 0.024708
80 0.000258 -0.012784 0.012733
81 0.008941 0.015692 -0.012409
82 0.005948 -0.014021 0.014002
83 -0.006289 0.015974 -0.007722
84 -0.004800 -0.016385 0.020860
85 -0.006162 0.036511 0.101611
86 -0.004213 0.038475 0.077550
87 -0.001796 0.035044 0.091001
88 -0.003706 0.042078 0.079203
89 0.005820 0.034987 0.109336
90 0.004916 0.037928 0.083429
91 -0.009507 -0.026875 -0.102414
92 -0.001133 -0.012368 -0.108564
93 0.000263 -0.029004 -0.097878
94 0.000975 -0.008085 -0.104346
95 0.008331 -0.029627 -0.110211
96 -0.000365 -0.007061 -0.105320
97 0.000176 0.023550 0.155884
98 0.001006 0.019780 0.160029
99 0.001511 0.022640 0.152292
100 0.001509 0.021018 0.158948
101 -0.001154 0.021456 0.151859
102 -0.000865 0.020364 0.159411
103 0.002149 -0.014923 0.012896
104 0.002160 -0.021128 0.015139
105 -0.003214 -0.014689 0.014736
106 -0.001422 -0.019212 0.013764
107 0.001431 -0.013636 0.015911
108 0.000477 -0.018416 0.017466
109 0.001729 -0.170183 -0.168440
110 0.000926 -0.169548 -0.172189
111 -0.001710 -0.169196 -0.168795
112 -0.000944 -0.168926 -0.171741
113 -0.001081 -0.168159 -0.168369
114 -0.000905 -0.170806 -0.171330
115 -0.001903 0.067985 -0.201924
116 -0.001912 0.071485 -0.203540
117 0.001109 0.067582 -0.200641
118 0.000006 0.069731 -0.204469
119 0.000497 0.065839 -0.204745
120 0.000038 0.071006 -0.203336
121 -0.000622 0.067591 -0.342066
122 -0.000463 0.066208 -0.338886
123 0.000029 0.068503 -0.337057
124 0.000259 0.067209 -0.335768
125 0.000464 0.066969 -0.349986
126 0.000387 0.064915 -0.350218
127 -0.000090 -0.029898 -0.205371
128 -0.000022 -0.030593 -0.207599
129 0.000041 -0.030773 -0.210344
130 -0.000043 -0.031080 -0.209787
131 0.000063 -0.028774 -0.197067
132 -0.000004 -0.028972 -0.195990
133 0.000266 0.036009 -0.002310
----------------------------------------
Tot 0.059674 0.018963 -1.135051
----------------------------------------
Max 0.750440
Res 0.097346 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.071973 constrained
Stress-tensor-Voigt (kbar): -19.56 -18.87 -9.20 0.02 -0.49 -0.00
(Free)E + p*V (eV/cell) -117928.7739
Target enthalpy (eV/cell) -117981.3006
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.020 1.736 1.745 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.864 -0.033 1.633 1.866 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.758 1.845 -0.027 1.627 1.924 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.846 -0.025 1.634 1.890 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.020 1.736 1.746 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.751 1.863 -0.033 1.662 1.879 1.633 -0.072 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.768 1.818 -0.023 1.743 1.746 1.740 -0.106 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.760 1.741 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.749 1.754 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.788 1.859 -0.039 1.746 1.753 1.739 -0.098 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.789 1.859 -0.039 1.746 1.753 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.822 1.860 -0.045 1.775 1.739 1.775 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.795 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.796 1.860 -0.041 1.743 1.757 1.749 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.771 1.759 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 1.768 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 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 1.768 -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 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.768 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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.155 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.135 0.308 0.259 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
17 11.144 0.300 0.294 1.979 1.968 1.969 1.982 1.968 0.006
0.007 0.008 0.006 0.004 0.223 0.231 0.199
18 11.144 0.335 0.235 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
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 0.235 0.229
20 11.153 0.297 0.300 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.144 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 0.235 0.229
22 11.153 0.296 0.300 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.133 0.321 0.248 1.956 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.164 0.328 0.251 1.965 1.974 1.970 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.237
37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.179 0.366 0.219 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.191 0.377 0.215 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.190 0.376 0.215 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.183 0.347 0.234 1.974 1.979 1.972 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.342 0.237 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 0.232
64 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.161 0.319 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 0.230 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 0.231 0.231 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
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 11.169 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 11.170 0.321 0.244 1.975 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 0.006 0.228 0.228 0.228
93 11.183 0.372 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 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 0.200 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 2.046 0.507 0.035 0.204 0.232 0.209 0.114 0.073 0.112
0.138 0.103 0.071 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 419 MB
siesta: ==============================
Begin CG move = 58
==============================
outcoor: Atomic coordinates (fractional):
0.46565885 0.42644425 0.38033949 1 1 O
0.48329113 0.91166581 0.37651192 1 2 O
0.98750298 0.16935188 0.37603530 1 3 O
0.98243992 0.67248503 0.37955470 1 4 O
0.64794117 0.16935479 0.37605177 1 5 O
0.65291018 0.67251753 0.37949843 1 6 O
0.81776133 0.42203824 0.37880912 1 7 O
0.81762934 0.92248328 0.37430991 1 8 O
0.16982894 0.42643743 0.38037624 1 9 O
0.15222275 0.91178793 0.37657041 1 10 O
0.31760236 0.15791042 0.37912741 1 11 O
0.31779901 0.64743738 0.38029438 1 12 O
0.65121644 0.33799704 0.36958919 2 13 Zn
0.65249930 0.83636763 0.36615804 2 14 Zn
0.98427261 0.33799474 0.36956930 2 15 Zn
0.98294377 0.83642167 0.36635982 2 16 Zn
0.31769531 0.30779951 0.36161217 2 17 Zn
0.31768229 0.82828041 0.36795624 2 18 Zn
0.48486311 0.07852582 0.36738527 2 19 Zn
0.50640872 0.59736654 0.36087631 2 20 Zn
0.15052808 0.07849333 0.36730752 2 21 Zn
0.12898846 0.59736461 0.36096488 2 22 Zn
0.81770746 0.08964942 0.36557194 2 23 Zn
0.81770964 0.58841745 0.36819238 2 24 Zn
0.64791132 0.33570296 0.32563951 1 25 O
0.65117988 0.82855816 0.32277460 1 26 O
0.98757868 0.33580219 0.32567641 1 27 O
0.98422851 0.82874145 0.32291886 1 28 O
0.31769462 0.32978539 0.32153297 1 29 O
0.31771082 0.82901487 0.32462747 1 30 O
0.48442120 0.08229473 0.32285089 1 31 O
0.48441410 0.58341872 0.32072156 1 32 O
0.15105976 0.08224899 0.32285365 1 33 O
0.15146225 0.58314974 0.32083828 1 34 O
0.81761126 0.08537729 0.32201366 1 35 O
0.81796503 0.58094272 0.32404237 1 36 O
0.81773039 0.41265828 0.31096058 2 37 Zn
0.81776605 0.91559215 0.30964319 2 38 Zn
0.14981996 0.41294485 0.30890425 2 39 Zn
0.15111724 0.91344672 0.30976903 2 40 Zn
0.48557255 0.41299394 0.30893329 2 41 Zn
0.48423950 0.91351241 0.30977739 2 42 Zn
0.64986281 0.17046365 0.30937925 2 43 Zn
0.65849282 0.66378872 0.30761659 2 44 Zn
0.31774257 0.16059075 0.30760788 2 45 Zn
0.31776583 0.67029460 0.30743849 2 46 Zn
0.98549323 0.17044269 0.30944853 2 47 Zn
0.97802578 0.66385859 0.30775611 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
0.31779023 0.49980778 0.39183468 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)
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: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2252 -117981.2287 -117981.3046 0.0010 -5.0673
Dipole moment in unit cell = 0.0000 0.0000 -7.0240 D
Electric field for dipole correction = 0.000000 0.000000 0.001941 Ry/Bohr/e
siesta: 2 -117981.2299 -117981.2275 -117981.3032 0.0166 -5.0861
Dipole moment in unit cell = 0.0000 0.0000 -7.2637 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 3 -117981.2251 -117981.2286 -117981.3106 0.0009 -5.0679
Dipole moment in unit cell = 0.0000 0.0000 -7.2612 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 4 -117981.2250 -117981.2285 -117981.3044 0.0009 -5.0681
Dipole moment in unit cell = 0.0000 0.0000 -7.2600 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 5 -117981.2250 -117981.2274 -117981.3033 0.0006 -5.0676
Dipole moment in unit cell = 0.0000 0.0000 -7.2585 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 6 -117981.2251 -117981.2270 -117981.3030 0.0005 -5.0677
Dipole moment in unit cell = 0.0000 0.0000 -7.2577 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2264
siesta: Atomic forces (eV/Ang):
1 -0.044974 0.019011 0.012991
2 0.010277 -0.002563 0.016454
3 -0.024590 -0.002941 0.015211
4 0.003741 -0.005170 -0.008734
5 0.021552 0.001857 0.016642
6 -0.002838 -0.000897 -0.020590
7 -0.003391 0.010483 0.000258
8 -0.004519 0.025479 -0.003503
9 0.047824 0.020925 0.013102
10 -0.005730 -0.010382 0.020366
11 0.010904 0.035692 0.043613
12 -0.003157 -0.056346 0.025385
13 0.008022 -0.006878 0.027454
14 0.020348 -0.009269 -0.020601
15 -0.010703 -0.005555 0.038662
16 -0.023245 0.001164 -0.003332
17 0.001000 0.044220 -0.033189
18 0.005533 0.028289 -0.010879
19 0.026518 -0.018067 -0.009202
20 0.036137 0.012883 -0.002342
21 -0.023719 -0.004667 0.005671
22 -0.026026 0.006993 0.004153
23 0.000553 -0.011914 0.022526
24 -0.003695 -0.029050 0.026617
25 0.005911 0.013654 0.000814
26 0.007415 0.008100 0.004301
27 -0.006045 0.006939 -0.008353
28 0.001308 -0.001793 0.001854
29 0.001385 -0.006798 -0.004224
30 -0.004280 -0.005138 0.000448
31 0.013545 -0.001384 0.031551
32 -0.000189 0.002465 -0.009436
33 -0.013678 -0.003008 0.030572
34 0.003426 0.003216 -0.007560
35 0.001343 0.019681 0.010684
36 0.002031 -0.009556 0.013779
37 0.000697 -0.008390 -0.033575
38 -0.001018 0.036743 0.007878
39 -0.018727 -0.004855 -0.030621
40 -0.002535 0.013326 0.012768
41 0.022644 -0.003235 -0.034828
42 0.003888 0.005899 0.009042
43 0.001562 0.011972 -0.008096
44 0.025312 0.008435 0.000855
45 -0.002854 -0.005770 0.068783
46 -0.001202 -0.002704 -0.016356
47 0.002037 0.019612 -0.002633
48 -0.018831 0.001873 0.006423
49 -0.000377 -0.010329 0.750282
50 0.000740 -0.058338 0.253645
51 0.002958 -0.000534 0.134540
52 0.067703 -0.054353 0.374037
53 -0.003257 -0.004867 0.135459
54 -0.067365 -0.059875 0.369016
55 -0.052939 0.124518 0.584226
56 0.040295 -0.016149 0.167389
57 0.047673 0.120402 0.520071
58 -0.037551 -0.026254 0.113768
59 -0.001955 0.030739 0.123850
60 -0.002957 0.037592 0.051584
61 -0.013889 0.034142 0.164053
62 -0.005482 -0.078411 -0.042373
63 0.090619 0.009037 0.070083
64 0.018365 -0.006220 0.022888
65 -0.068099 0.004731 0.075399
66 -0.002502 -0.006836 0.024955
67 -0.000036 -0.034762 -0.104526
68 -0.000285 0.060482 -0.145927
69 -0.061163 -0.070364 -0.102595
70 -0.021445 0.062408 -0.058901
71 0.064891 -0.068583 -0.107981
72 0.023906 0.068584 -0.062133
73 0.001736 -0.000088 -0.054478
74 -0.000394 0.017256 -0.017589
75 -0.006975 0.002338 -0.033517
76 -0.000715 0.014787 0.005301
77 0.009642 0.001946 -0.037018
78 0.006331 0.012263 -0.003991
79 0.000040 0.006861 0.024774
80 0.000282 -0.012841 0.012781
81 0.008886 0.015701 -0.012282
82 0.005939 -0.014075 0.014073
83 -0.006227 0.015980 -0.007603
84 -0.004801 -0.016434 0.020910
85 -0.006153 0.036505 0.101561
86 -0.004198 0.038478 0.077501
87 -0.001794 0.035050 0.091019
88 -0.003703 0.042065 0.079189
89 0.005807 0.034982 0.109302
90 0.004907 0.037933 0.083387
91 -0.009500 -0.026894 -0.102447
92 -0.001111 -0.012356 -0.108571
93 0.000260 -0.029022 -0.097936
94 0.000964 -0.008052 -0.104369
95 0.008322 -0.029641 -0.110240
96 -0.000378 -0.007046 -0.105327
97 0.000175 0.023533 0.155939
98 0.000996 0.019795 0.160097
99 0.001512 0.022630 0.152348
100 0.001499 0.021005 0.159021
101 -0.001142 0.021448 0.151916
102 -0.000865 0.020357 0.159480
103 0.002151 -0.014917 0.012946
104 0.002159 -0.021135 0.015203
105 -0.003203 -0.014668 0.014781
106 -0.001421 -0.019215 0.013813
107 0.001430 -0.013618 0.015964
108 0.000476 -0.018422 0.017520
109 0.001727 -0.170152 -0.168447
110 0.000921 -0.169533 -0.172199
111 -0.001712 -0.169162 -0.168801
112 -0.000938 -0.168908 -0.171755
113 -0.001082 -0.168127 -0.168385
114 -0.000906 -0.170790 -0.171353
115 -0.001904 0.067961 -0.201938
116 -0.001911 0.071470 -0.203556
117 0.001107 0.067561 -0.200652
118 0.000002 0.069712 -0.204485
119 0.000498 0.065823 -0.204753
120 0.000038 0.070987 -0.203349
121 -0.000623 0.067600 -0.341988
122 -0.000460 0.066219 -0.338804
123 0.000031 0.068515 -0.336978
124 0.000271 0.067212 -0.335696
125 0.000460 0.066977 -0.349906
126 0.000383 0.064916 -0.350141
127 -0.000091 -0.029908 -0.205448
128 -0.000023 -0.030602 -0.207676
129 0.000041 -0.030783 -0.210421
130 -0.000043 -0.031088 -0.209862
131 0.000063 -0.028783 -0.197145
132 -0.000003 -0.028980 -0.196066
133 0.000050 0.017084 0.007873
----------------------------------------
Tot 0.063644 0.017049 -1.126862
----------------------------------------
Max 0.750282
Res 0.097235 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.068783 constrained
Stress-tensor-Voigt (kbar): -19.56 -18.88 -9.20 0.02 -0.48 -0.00
(Free)E + p*V (eV/cell) -117928.7609
Target enthalpy (eV/cell) -117981.3023
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.020 1.736 1.746 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.897 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.864 -0.033 1.633 1.866 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.748 1.865 -0.033 1.633 1.865 1.669 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.758 1.845 -0.027 1.627 1.924 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.846 -0.025 1.634 1.890 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.020 1.736 1.746 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.751 1.863 -0.033 1.662 1.879 1.633 -0.072 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.768 1.818 -0.023 1.744 1.746 1.740 -0.106 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.749 1.754 1.747 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.788 1.859 -0.039 1.746 1.753 1.739 -0.098 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.789 1.859 -0.039 1.746 1.753 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.822 1.860 -0.045 1.775 1.739 1.775 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.795 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.796 1.860 -0.041 1.743 1.757 1.749 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -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 1.759 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 1.768 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 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 1.768 -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 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.768 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 1.765 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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
15 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.135 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.145 0.300 0.294 1.979 1.968 1.969 1.982 1.968 0.006
0.007 0.008 0.006 0.004 0.223 0.231 0.199
18 11.144 0.335 0.235 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
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 0.235 0.229
20 11.153 0.297 0.300 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.144 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 0.235 0.229
22 11.153 0.296 0.300 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.133 0.321 0.248 1.956 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.231
24 11.164 0.328 0.251 1.965 1.974 1.970 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.237
37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.179 0.366 0.219 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.191 0.377 0.215 1.973 1.979 1.972 1.978 1.974 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.190 0.376 0.215 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.343 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.183 0.347 0.234 1.974 1.979 1.972 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.199 0.388 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.183 0.342 0.237 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.231 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 0.232
64 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.161 0.319 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 0.230 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 0.231 0.231 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
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 11.169 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 11.170 0.321 0.244 1.975 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 0.228 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 0.200 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 2.045 0.507 0.035 0.204 0.232 0.209 0.114 0.073 0.112
0.139 0.103 0.071 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 22. Mean atomic displacement = 0.0039
* Maximum dynamic memory allocated = 419 MB
siesta: ==============================
Begin CG move = 59
==============================
outcoor: Atomic coordinates (fractional):
0.46540219 0.42655547 0.38037967 1 1 O
0.48341283 0.91167176 0.37654770 1 2 O
0.98719900 0.16942365 0.37612631 1 3 O
0.98252659 0.67254264 0.37952558 1 4 O
0.64822008 0.16944772 0.37614504 1 5 O
0.65281180 0.67260401 0.37943883 1 6 O
0.81777339 0.42213102 0.37884235 1 7 O
0.81758712 0.92262786 0.37430670 1 8 O
0.17011083 0.42656608 0.38040748 1 9 O
0.15216204 0.91174668 0.37661259 1 10 O
0.31767874 0.15832894 0.37919317 1 11 O
0.31777311 0.64710353 0.38034310 1 12 O
0.65145296 0.33795506 0.36963506 2 13 Zn
0.65267293 0.83637806 0.36612356 2 14 Zn
0.98407914 0.33796122 0.36961653 2 15 Zn
0.98274705 0.83649303 0.36636821 2 16 Zn
0.31771024 0.30835676 0.36157677 2 17 Zn
0.31773819 0.82836339 0.36792186 2 18 Zn
0.48509634 0.07849729 0.36748011 2 19 Zn
0.50662103 0.59744054 0.36086928 2 20 Zn
0.15032435 0.07855539 0.36744213 2 21 Zn
0.12881304 0.59737853 0.36097299 2 22 Zn
0.81771845 0.08957560 0.36563005 2 23 Zn
0.81767890 0.58825000 0.36826097 2 24 Zn
0.64795635 0.33568884 0.32564828 1 25 O
0.65127578 0.82870544 0.32276804 1 26 O
0.98749827 0.33577259 0.32565213 1 27 O
0.98420727 0.82880621 0.32291229 1 28 O
0.31769331 0.32971317 0.32150052 1 29 O
0.31767032 0.82891275 0.32464164 1 30 O
0.48444710 0.08232214 0.32295247 1 31 O
0.48455978 0.58349679 0.32070545 1 32 O
0.15100522 0.08226628 0.32294828 1 33 O
0.15137062 0.58320751 0.32083644 1 34 O
0.81762796 0.08564282 0.32204955 1 35 O
0.81803385 0.58076437 0.32408860 1 36 O
0.81773588 0.41254141 0.31090902 2 37 Zn
0.81777803 0.91605400 0.30965043 2 38 Zn
0.14966323 0.41292033 0.30884699 2 39 Zn
0.15113108 0.91359012 0.30980789 2 40 Zn
0.48574293 0.41300137 0.30887163 2 41 Zn
0.48423193 0.91360562 0.30980736 2 42 Zn
0.64978948 0.17041040 0.30936002 2 43 Zn
0.65899597 0.66390366 0.30761543 2 44 Zn
0.31770986 0.16056776 0.30772003 2 45 Zn
0.31772741 0.67025533 0.30739470 2 46 Zn
0.98561940 0.17039419 0.30943902 2 47 Zn
0.97772305 0.66389659 0.30777725 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
0.31777800 0.49968930 0.39190084 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 -7.2530 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2275 -117981.1986 -117981.2745 0.0201 -5.0723
Dipole moment in unit cell = 0.0000 0.0000 -7.3936 D
Electric field for dipole correction = 0.000000 0.000000 0.002044 Ry/Bohr/e
siesta: 2 -117981.2471 -117981.2233 -117981.2992 0.0877 -5.0269
Dipole moment in unit cell = 0.0000 0.0000 -7.2724 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 3 -117981.2275 -117981.2030 -117981.2807 0.0170 -5.0670
Dipole moment in unit cell = 0.0000 0.0000 -7.2708 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 4 -117981.2273 -117981.2034 -117981.2789 0.0167 -5.0672
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: 5 -117981.2271 -117981.2176 -117981.2931 0.0070 -5.0631
Dipole moment in unit cell = 0.0000 0.0000 -7.2938 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 6 -117981.2274 -117981.2226 -117981.2987 0.0028 -5.0622
Dipole moment in unit cell = 0.0000 0.0000 -7.2851 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 7 -117981.2273 -117981.2244 -117981.2997 0.0023 -5.0633
Dipole moment in unit cell = 0.0000 0.0000 -7.2578 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 8 -117981.2270 -117981.2256 -117981.3011 0.0019 -5.0678
Dipole moment in unit cell = 0.0000 0.0000 -7.2652 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 9 -117981.2271 -117981.2260 -117981.3019 0.0014 -5.0675
Dipole moment in unit cell = 0.0000 0.0000 -7.2528 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 10 -117981.2269 -117981.2264 -117981.3021 0.0012 -5.0691
Dipole moment in unit cell = 0.0000 0.0000 -7.2646 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 11 -117981.2270 -117981.2265 -117981.3025 0.0007 -5.0682
Dipole moment in unit cell = 0.0000 0.0000 -7.2653 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 12 -117981.2270 -117981.2266 -117981.3023 0.0005 -5.0682
Dipole moment in unit cell = 0.0000 0.0000 -7.2664 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2266
siesta: Atomic forces (eV/Ang):
1 0.044370 -0.016231 -0.008772
2 0.007667 -0.016964 0.013198
3 0.001988 -0.006923 0.007212
4 -0.038330 0.003463 0.008813
5 -0.002715 -0.011546 0.006415
6 0.042013 0.007662 0.005666
7 -0.001900 -0.008260 0.017177
8 -0.003101 0.001841 0.008922
9 -0.048638 -0.021149 -0.006038
10 -0.002019 -0.010771 0.014930
11 0.004902 0.039829 0.011792
12 0.000248 0.007621 -0.001380
13 -0.045590 0.006739 0.005542
14 -0.011018 -0.001199 -0.018966
15 0.031944 0.006302 0.013643
16 0.015413 -0.006344 -0.009213
17 0.001243 -0.037829 -0.008989
18 -0.008065 0.001915 0.016230
19 -0.023780 0.028762 -0.018092
20 -0.054129 -0.025780 -0.008376
21 0.026370 0.008703 -0.005870
22 0.035902 -0.013668 -0.011443
23 -0.010642 0.016721 -0.007851
24 0.006400 0.031031 0.021004
25 0.001150 0.009385 0.000709
26 0.010033 0.003123 -0.002488
27 0.000845 0.005581 0.007498
28 -0.009617 0.004845 0.003213
29 0.003109 0.025354 -0.018068
30 0.002087 0.005856 -0.008198
31 0.017478 -0.006002 0.024681
32 0.000415 0.004855 -0.018238
33 -0.012924 -0.004299 0.033115
34 0.005485 -0.004073 -0.013435
35 -0.000389 0.016955 0.007162
36 -0.004392 -0.010513 0.008920
37 -0.003989 0.010539 -0.011993
38 0.004421 0.061358 0.002972
39 0.004088 0.008342 0.020724
40 -0.003922 -0.006608 0.003858
41 0.000801 -0.001011 0.016199
42 -0.000669 -0.004850 0.003107
43 0.000672 0.032994 0.011926
44 -0.013581 -0.007076 0.016579
45 0.001432 -0.007853 0.011072
46 0.009659 -0.008363 0.026845
47 -0.003854 0.031453 0.005386
48 -0.013969 0.003729 0.000946
49 -0.001276 -0.010988 0.742044
50 0.000175 -0.054027 0.255698
51 0.002111 0.000600 0.114624
52 0.067728 -0.053251 0.385407
53 -0.001789 -0.004171 0.114345
54 -0.066540 -0.059031 0.379964
55 -0.052680 0.124306 0.584488
56 0.043119 -0.016511 0.167693
57 0.047056 0.119861 0.519768
58 -0.040111 -0.027895 0.119013
59 -0.001440 0.027506 0.157521
60 -0.002845 0.036492 0.034891
61 -0.012678 0.032703 0.160930
62 -0.003861 -0.075204 -0.045914
63 0.082580 0.009706 0.070801
64 0.020359 -0.003279 0.023770
65 -0.061262 0.004874 0.076555
66 -0.005675 -0.003790 0.025264
67 -0.000412 -0.043623 -0.102579
68 -0.001364 0.064180 -0.144447
69 -0.060404 -0.072200 -0.106069
70 -0.019741 0.062117 -0.055197
71 0.064546 -0.069531 -0.112319
72 0.023214 0.069397 -0.060246
73 0.001492 0.000670 -0.053650
74 -0.000627 0.016285 -0.017387
75 -0.005854 0.002431 -0.034408
76 -0.000583 0.014489 0.006562
77 0.008792 0.002114 -0.038494
78 0.006471 0.011842 -0.003328
79 0.000172 0.008025 0.024898
80 0.000480 -0.013391 0.012733
81 0.008528 0.015859 -0.010739
82 0.005592 -0.014131 0.013702
83 -0.006018 0.015991 -0.005734
84 -0.004674 -0.016602 0.021036
85 -0.005412 0.035698 0.101252
86 -0.004258 0.038996 0.077678
87 -0.001968 0.034388 0.092210
88 -0.003894 0.042629 0.078782
89 0.005241 0.034153 0.108652
90 0.005139 0.038388 0.083196
91 -0.009071 -0.026871 -0.102904
92 -0.001165 -0.011985 -0.108178
93 0.000389 -0.028564 -0.098597
94 0.001127 -0.008404 -0.104389
95 0.007769 -0.029724 -0.110854
96 -0.000484 -0.006757 -0.105159
97 0.000228 0.023701 0.155806
98 0.001049 0.019632 0.160216
99 0.001344 0.022838 0.152411
100 0.001469 0.020856 0.159083
101 -0.001017 0.021645 0.152054
102 -0.000861 0.020243 0.159622
103 0.002115 -0.014994 0.013240
104 0.002139 -0.021065 0.015235
105 -0.003105 -0.014664 0.015045
106 -0.001400 -0.019232 0.013726
107 0.001342 -0.013646 0.016150
108 0.000465 -0.018447 0.017362
109 0.001627 -0.170261 -0.168341
110 0.000912 -0.169455 -0.172274
111 -0.001633 -0.169294 -0.168661
112 -0.000954 -0.168843 -0.171792
113 -0.001059 -0.168213 -0.168416
114 -0.000877 -0.170709 -0.171375
115 -0.001861 0.067873 -0.202020
116 -0.001841 0.071561 -0.203485
117 0.001086 0.067472 -0.200762
118 -0.000041 0.069812 -0.204454
119 0.000475 0.065679 -0.204732
120 0.000015 0.071128 -0.203290
121 -0.000602 0.067639 -0.342114
122 -0.000450 0.066154 -0.338926
123 0.000021 0.068529 -0.337104
124 0.000260 0.067162 -0.335805
125 0.000443 0.067000 -0.350035
126 0.000382 0.064840 -0.350265
127 -0.000087 -0.029881 -0.205292
128 -0.000024 -0.030586 -0.207519
129 0.000040 -0.030757 -0.210265
130 -0.000044 -0.031068 -0.209702
131 0.000060 -0.028759 -0.196989
132 -0.000001 -0.028967 -0.195909
133 0.010636 0.070362 0.027257
----------------------------------------
Tot -0.000857 0.076699 -1.151389
----------------------------------------
Max 0.742044
Res 0.097264 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.070362 constrained
Stress-tensor-Voigt (kbar): -19.54 -18.91 -9.19 0.02 -0.51 -0.01
(Free)E + p*V (eV/cell) -117928.7561
Target enthalpy (eV/cell) -117981.3023
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 1.816 -0.021 1.738 1.745 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.864 -0.033 1.633 1.866 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.898 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 1.634 1.866 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.845 -0.028 1.628 1.925 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.026 1.635 1.891 1.651 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.738 1.745 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.863 -0.033 1.662 1.878 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 1.746 1.745 1.740 -0.107 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.748 1.754 1.747 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.752 1.739 -0.098 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.789 1.859 -0.039 1.746 1.753 1.739 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.796 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.796 1.860 -0.041 1.743 1.756 1.749 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -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 1.759 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 1.752 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 1.771 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 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 1.762 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 1.762 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 1.765 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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.135 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.144 0.300 0.293 1.979 1.968 1.969 1.982 1.968 0.006
0.007 0.008 0.006 0.004 0.223 0.231 0.200
18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 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 0.233 0.234 0.229
20 11.153 0.297 0.299 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 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 0.233 0.235 0.229
22 11.153 0.296 0.300 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.132 0.319 0.248 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.231
24 11.163 0.327 0.251 1.965 1.974 1.970 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.180 0.367 0.219 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.230
39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.191 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.191 0.377 0.215 1.973 1.979 1.972 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.184 0.348 0.233 1.974 1.979 1.972 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.336 0.235 1.976 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.184 0.343 0.237 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.230 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.232
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
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 0.228 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 0.228 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 0.200 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 2.040 0.503 0.035 0.205 0.232 0.209 0.113 0.073 0.111
0.138 0.103 0.071 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 421 MB
siesta: ==============================
Begin CG move = 60
==============================
outcoor: Atomic coordinates (fractional):
0.46542596 0.42654517 0.38037595 1 1 O
0.48340156 0.91167121 0.37654439 1 2 O
0.98722715 0.16941701 0.37611788 1 3 O
0.98251857 0.67253730 0.37952827 1 4 O
0.64819425 0.16943911 0.37613640 1 5 O
0.65282091 0.67259600 0.37944435 1 6 O
0.81777227 0.42212243 0.37883927 1 7 O
0.81759103 0.92261447 0.37430700 1 8 O
0.17008473 0.42655417 0.38040459 1 9 O
0.15216767 0.91175050 0.37660868 1 10 O
0.31767167 0.15829018 0.37918708 1 11 O
0.31777551 0.64713445 0.38033859 1 12 O
0.65143106 0.33795895 0.36963081 2 13 Zn
0.65265685 0.83637710 0.36612675 2 14 Zn
0.98409706 0.33796433 0.36961216 2 15 Zn
0.98276527 0.83648642 0.36636743 2 16 Zn
0.31770885 0.30830516 0.36158005 2 17 Zn
0.31773301 0.82835571 0.36792504 2 18 Zn
0.48507474 0.07849993 0.36747133 2 19 Zn
0.50660136 0.59743369 0.36086993 2 20 Zn
0.15034322 0.07854964 0.36742967 2 21 Zn
0.12882928 0.59737724 0.36097224 2 22 Zn
0.81771743 0.08958244 0.36562466 2 23 Zn
0.81768174 0.58826551 0.36825462 2 24 Zn
0.64795218 0.33569015 0.32564747 1 25 O
0.65126690 0.82869180 0.32276865 1 26 O
0.98750572 0.33577533 0.32565438 1 27 O
0.98420923 0.82880021 0.32291289 1 28 O
0.31769343 0.32971986 0.32150352 1 29 O
0.31767407 0.82892220 0.32464033 1 30 O
0.48444471 0.08231960 0.32294306 1 31 O
0.48454629 0.58348956 0.32070694 1 32 O
0.15101027 0.08226468 0.32293952 1 33 O
0.15137911 0.58320216 0.32083661 1 34 O
0.81762641 0.08561823 0.32204622 1 35 O
0.81802748 0.58078089 0.32408432 1 36 O
0.81773537 0.41255224 0.31091379 2 37 Zn
0.81777693 0.91601123 0.30964976 2 38 Zn
0.14967775 0.41292260 0.30885229 2 39 Zn
0.15112980 0.91357684 0.30980429 2 40 Zn
0.48572715 0.41300069 0.30887734 2 41 Zn
0.48423263 0.91359699 0.30980459 2 42 Zn
0.64979627 0.17041533 0.30936180 2 43 Zn
0.65894937 0.66389302 0.30761554 2 44 Zn
0.31771289 0.16056989 0.30770965 2 45 Zn
0.31773096 0.67025896 0.30739876 2 46 Zn
0.98560771 0.17039868 0.30943990 2 47 Zn
0.97775109 0.66389307 0.30777529 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
0.31777913 0.49970027 0.39189471 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 -7.2668 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2271 -117981.2294 -117981.3052 0.0008 -5.0679
Dipole moment in unit cell = 0.0000 0.0000 -7.1896 D
Electric field for dipole correction = 0.000000 0.000000 0.001987 Ry/Bohr/e
siesta: 2 -117981.2270 -117981.2277 -117981.3035 0.0142 -5.0780
Dipole moment in unit cell = 0.0000 0.0000 -7.2631 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 3 -117981.2270 -117981.2293 -117981.3067 0.0006 -5.0684
Dipole moment in unit cell = 0.0000 0.0000 -7.2623 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 4 -117981.2270 -117981.2292 -117981.3050 0.0005 -5.0686
Dipole moment in unit cell = 0.0000 0.0000 -7.2632 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2289
siesta: Atomic forces (eV/Ang):
1 0.036448 -0.012840 -0.007743
2 0.007256 -0.015750 0.014193
3 -0.000798 -0.005840 0.008194
4 -0.033650 0.003351 0.005450
5 -0.000414 -0.009181 0.008028
6 0.037286 0.007593 0.001667
7 -0.001953 -0.005570 0.015131
8 -0.003374 0.005058 0.007637
9 -0.038034 -0.016768 -0.005758
10 -0.001965 -0.010905 0.015164
11 0.005981 0.040026 0.013725
12 -0.000452 -0.000247 0.000779
13 -0.040738 0.004622 0.007055
14 -0.007949 -0.002080 -0.019838
15 0.028140 0.004377 0.015572
16 0.011073 -0.006012 -0.008788
17 0.001101 -0.026610 -0.018650
18 -0.007045 0.004388 0.012530
19 -0.016158 0.025836 -0.015487
20 -0.046207 -0.022059 -0.006317
21 0.018897 0.008953 -0.001157
22 0.028533 -0.012151 -0.010630
23 -0.010165 0.011960 -0.005421
24 0.005441 0.024389 0.022823
25 0.001324 0.010225 0.002295
26 0.009222 0.003074 -0.001799
27 0.000055 0.006080 0.006958
28 -0.008115 0.003146 0.002722
29 0.002930 0.021696 -0.017428
30 0.001292 0.003502 -0.006988
31 0.017461 -0.005273 0.026457
32 -0.000040 0.004996 -0.017021
33 -0.013379 -0.004208 0.033788
34 0.005896 -0.003048 -0.012300
35 -0.000459 0.018589 0.008928
36 -0.003907 -0.011499 0.010962
37 -0.004015 0.008997 -0.013975
38 0.007281 0.062006 0.001878
39 0.002100 0.007622 0.018147
40 -0.004055 -0.004752 0.004677
41 0.003191 -0.001103 0.012377
42 -0.000689 -0.003005 0.003328
43 0.000209 0.031216 0.009065
44 -0.002603 -0.002559 0.012518
45 0.000899 -0.008673 0.020636
46 0.008930 -0.008461 0.023061
47 -0.002513 0.029950 0.003697
48 -0.020078 0.002519 0.002455
49 -0.001193 -0.010708 0.743132
50 0.000219 -0.055371 0.255649
51 0.002492 0.000685 0.116581
52 0.067703 -0.053843 0.384488
53 -0.002266 -0.004090 0.116396
54 -0.066617 -0.059474 0.379127
55 -0.052454 0.124596 0.584784
56 0.041876 -0.016735 0.167822
57 0.046754 0.120167 0.520054
58 -0.039219 -0.027882 0.118618
59 -0.001416 0.027935 0.154328
60 -0.002780 0.036629 0.036602
61 -0.012736 0.032799 0.160915
62 -0.003931 -0.075286 -0.045910
63 0.082909 0.009680 0.070713
64 0.020356 -0.003411 0.023531
65 -0.061523 0.004871 0.076437
66 -0.005592 -0.003958 0.025029
67 -0.000384 -0.043300 -0.102878
68 -0.001299 0.064062 -0.144705
69 -0.060443 -0.072211 -0.106163
70 -0.019878 0.062210 -0.055518
71 0.064565 -0.069567 -0.112368
72 0.023304 0.069472 -0.060476
73 0.001522 0.000629 -0.053687
74 -0.000603 0.016301 -0.017369
75 -0.005942 0.002399 -0.034391
76 -0.000633 0.014490 0.006593
77 0.008837 0.002095 -0.038448
78 0.006494 0.011859 -0.003257
79 0.000156 0.008039 0.024957
80 0.000463 -0.013408 0.012795
81 0.008555 0.015886 -0.010725
82 0.005654 -0.014138 0.013761
83 -0.006044 0.016027 -0.005756
84 -0.004708 -0.016612 0.021042
85 -0.005446 0.035745 0.101232
86 -0.004290 0.038970 0.077609
87 -0.001957 0.034428 0.092136
88 -0.003885 0.042609 0.078698
89 0.005270 0.034198 0.108666
90 0.005170 0.038367 0.083157
91 -0.009101 -0.026874 -0.102966
92 -0.001172 -0.011973 -0.108257
93 0.000380 -0.028584 -0.098638
94 0.001118 -0.008372 -0.104429
95 0.007805 -0.029731 -0.110901
96 -0.000466 -0.006743 -0.105217
97 0.000227 0.023698 0.155785
98 0.001045 0.019646 0.160222
99 0.001364 0.022820 0.152386
100 0.001495 0.020882 0.159068
101 -0.001035 0.021635 0.152014
102 -0.000872 0.020262 0.159592
103 0.002115 -0.015003 0.013194
104 0.002130 -0.021079 0.015211
105 -0.003119 -0.014666 0.015018
106 -0.001410 -0.019242 0.013711
107 0.001353 -0.013648 0.016125
108 0.000470 -0.018467 0.017356
109 0.001640 -0.170237 -0.168355
110 0.000916 -0.169448 -0.172296
111 -0.001642 -0.169269 -0.168677
112 -0.000959 -0.168835 -0.171817
113 -0.001061 -0.168187 -0.168419
114 -0.000880 -0.170700 -0.171382
115 -0.001866 0.067874 -0.202018
116 -0.001842 0.071554 -0.203498
117 0.001091 0.067474 -0.200762
118 -0.000038 0.069803 -0.204464
119 0.000473 0.065680 -0.204742
120 0.000016 0.071120 -0.203309
121 -0.000609 0.067633 -0.342094
122 -0.000447 0.066154 -0.338907
123 0.000014 0.068522 -0.337084
124 0.000265 0.067160 -0.335786
125 0.000441 0.066997 -0.350013
126 0.000390 0.064840 -0.350246
127 -0.000087 -0.029886 -0.205322
128 -0.000023 -0.030589 -0.207549
129 0.000040 -0.030762 -0.210297
130 -0.000044 -0.031071 -0.209733
131 0.000060 -0.028763 -0.197019
132 -0.000001 -0.028969 -0.195939
133 0.010079 0.065648 0.028753
----------------------------------------
Tot 0.007504 0.079042 -1.145906
----------------------------------------
Max 0.743132
Res 0.097178 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.065648 constrained
Stress-tensor-Voigt (kbar): -19.54 -18.91 -9.19 0.01 -0.51 -0.01
(Free)E + p*V (eV/cell) -117928.7664
Target enthalpy (eV/cell) -117981.3048
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 1.816 -0.021 1.738 1.745 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.898 1.642 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.749 1.864 -0.033 1.633 1.866 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.898 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 1.634 1.866 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.845 -0.028 1.628 1.925 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.026 1.635 1.890 1.651 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.738 1.745 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.863 -0.033 1.662 1.878 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 1.746 1.745 1.740 -0.107 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.041 1.749 1.755 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.748 1.754 1.747 -0.100 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.752 1.739 -0.098 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.789 1.859 -0.039 1.746 1.753 1.739 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.796 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.107 -0.099
0.006 0.008 0.005 0.007 0.006
36 6.796 1.860 -0.041 1.743 1.756 1.749 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -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 1.759 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 1.752 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 1.771 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 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 1.762 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 1.762 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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.135 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.144 0.300 0.293 1.979 1.968 1.969 1.982 1.968 0.006
0.007 0.008 0.006 0.004 0.223 0.231 0.200
18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 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 0.233 0.234 0.229
20 11.153 0.297 0.299 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 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 0.233 0.235 0.229
22 11.153 0.296 0.300 1.971 1.977 1.968 1.970 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.132 0.319 0.248 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.231
24 11.163 0.327 0.251 1.965 1.974 1.970 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.180 0.367 0.219 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.191 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.191 0.377 0.215 1.973 1.979 1.972 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.344 0.236 1.976 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.184 0.348 0.233 1.974 1.979 1.972 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.336 0.235 1.976 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.229
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
48 11.184 0.343 0.237 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.230 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.174 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 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 0.232
64 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
65 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
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 0.228 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 0.228 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 0.200 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 2.040 0.503 0.035 0.205 0.232 0.209 0.113 0.073 0.111
0.138 0.103 0.071 0.106 0.141
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 23. Mean atomic displacement = 0.0036
* Maximum dynamic memory allocated = 422 MB
siesta: ==============================
Begin CG move = 61
==============================
outcoor: Atomic coordinates (fractional):
0.46553507 0.42653312 0.38039009 1 1 O
0.48353478 0.91157223 0.37658908 1 2 O
0.98702501 0.16942520 0.37618908 1 3 O
0.98232086 0.67259635 0.37951778 1 4 O
0.64837110 0.16943915 0.37620880 1 5 O
0.65303848 0.67270137 0.37940843 1 6 O
0.81776533 0.42214594 0.37888374 1 7 O
0.81753835 0.92274078 0.37431655 1 8 O
0.16997994 0.42652772 0.38041599 1 9 O
0.15211369 0.91165270 0.37665897 1 10 O
0.31776604 0.15882150 0.37925040 1 11 O
0.31775539 0.64691743 0.38037121 1 12 O
0.65127661 0.33796204 0.36967114 2 13 Zn
0.65270896 0.83637025 0.36607431 2 14 Zn
0.98418433 0.33797127 0.36966633 2 15 Zn
0.98272180 0.83649322 0.36635947 2 16 Zn
0.31772678 0.30849101 0.36152882 2 17 Zn
0.31771598 0.82843790 0.36792192 2 18 Zn
0.48510344 0.07865017 0.36750895 2 19 Zn
0.50639007 0.59733743 0.36085578 2 20 Zn
0.15035419 0.07864812 0.36751476 2 21 Zn
0.12893116 0.59730691 0.36096130 2 22 Zn
0.81764790 0.08961288 0.36565391 2 23 Zn
0.81770292 0.58831667 0.36833361 2 24 Zn
0.64799122 0.33574778 0.32565663 1 25 O
0.65139829 0.82880689 0.32276167 1 26 O
0.98745425 0.33579591 0.32564930 1 27 O
0.98413436 0.82886253 0.32291279 1 28 O
0.31771467 0.32981488 0.32145606 1 29 O
0.31765768 0.82887917 0.32463884 1 30 O
0.48459303 0.08230286 0.32304887 1 31 O
0.48463998 0.58357255 0.32067064 1 32 O
0.15087424 0.08224837 0.32305200 1 33 O
0.15136443 0.58321954 0.32081670 1 34 O
0.81763373 0.08591090 0.32208297 1 35 O
0.81804243 0.58059076 0.32413083 1 36 O
0.81770864 0.41253556 0.31085926 2 37 Zn
0.81783954 0.91671399 0.30965729 2 38 Zn
0.14959245 0.41295654 0.30884296 2 39 Zn
0.15110817 0.91363835 0.30983648 2 40 Zn
0.48586114 0.41299828 0.30885638 2 41 Zn
0.48422255 0.91363751 0.30982899 2 42 Zn
0.64975053 0.17058474 0.30936318 2 43 Zn
0.65925440 0.66395047 0.30763384 2 44 Zn
0.31769857 0.16049845 0.30781342 2 45 Zn
0.31777349 0.67017838 0.30740560 2 46 Zn
0.98567018 0.17056290 0.30943940 2 47 Zn
0.97740442 0.66393404 0.30779267 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
0.31784721 0.50005235 0.39198116 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 -7.1638 D
Electric field for dipole correction = 0.000000 0.000000 0.001980 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2295 -117981.1839 -117981.2597 0.0168 -5.0752
Dipole moment in unit cell = 0.0000 0.0000 -9.1973 D
Electric field for dipole correction = 0.000000 0.000000 0.002542 Ry/Bohr/e
siesta: 2 -117981.5773 -117981.1793 -117981.2565 0.8308 -4.7066
Dipole moment in unit cell = 0.0000 0.0000 -7.2348 D
Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e
siesta: 3 -117981.2291 -117981.1846 -117981.2585 0.0161 -5.0681
Dipole moment in unit cell = 0.0000 0.0000 -7.2609 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 4 -117981.2292 -117981.1855 -117981.2613 0.0157 -5.0653
Dipole moment in unit cell = 0.0000 0.0000 -7.2467 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 5 -117981.2286 -117981.1878 -117981.2632 0.0149 -5.0667
Dipole moment in unit cell = 0.0000 0.0000 -7.2343 D
Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e
siesta: 6 -117981.2284 -117981.1896 -117981.2654 0.0143 -5.0679
Dipole moment in unit cell = 0.0000 0.0000 -7.2898 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 7 -117981.2287 -117981.2053 -117981.2814 0.0082 -5.0632
Dipole moment in unit cell = 0.0000 0.0000 -7.2829 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 8 -117981.2286 -117981.2087 -117981.2838 0.0070 -5.0644
Dipole moment in unit cell = 0.0000 0.0000 -7.2710 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 9 -117981.2283 -117981.2166 -117981.2919 0.0041 -5.0667
Dipole moment in unit cell = 0.0000 0.0000 -7.2550 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 10 -117981.2281 -117981.2198 -117981.2955 0.0030 -5.0686
Dipole moment in unit cell = 0.0000 0.0000 -7.2551 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 11 -117981.2282 -117981.2237 -117981.2997 0.0017 -5.0685
Dipole moment in unit cell = 0.0000 0.0000 -7.2474 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 12 -117981.2281 -117981.2256 -117981.3016 0.0009 -5.0689
Dipole moment in unit cell = 0.0000 0.0000 -7.2497 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 13 -117981.2281 -117981.2258 -117981.3019 0.0008 -5.0685
Dipole moment in unit cell = 0.0000 0.0000 -7.2535 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 14 -117981.2282 -117981.2275 -117981.3036 0.0004 -5.0675
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: E_KS(eV) = -117981.2276
siesta: Atomic forces (eV/Ang):
1 -0.014386 0.021916 0.006951
2 -0.008062 0.010317 0.003564
3 0.019121 -0.005081 -0.001288
4 0.025354 -0.009985 -0.000106
5 -0.020892 -0.000184 0.000523
6 -0.030252 -0.018088 -0.010333
7 -0.006942 -0.018378 0.013597
8 0.004897 -0.019569 0.005242
9 0.029330 0.025812 0.014683
10 0.001832 0.011028 0.013287
11 -0.005850 0.002324 0.014732
12 0.001757 0.102121 -0.024476
13 -0.004895 0.009194 -0.002336
14 -0.008353 0.012339 -0.013464
15 0.008172 0.005608 -0.002924
16 0.006870 0.005380 -0.012276
17 -0.003363 -0.009055 0.018084
18 0.005641 0.000095 0.014957
19 -0.025486 -0.015861 -0.006486
20 0.015933 0.003836 0.000629
21 0.024023 -0.012097 -0.010343
22 -0.010507 0.001867 0.005823
23 0.004821 0.019033 -0.013847
24 0.000769 -0.009896 0.012821
25 -0.000769 0.009239 0.005667
26 0.016998 0.007578 -0.013939
27 0.001530 0.011281 0.017460
28 -0.019005 0.010715 -0.000601
29 0.003888 0.021174 -0.009000
30 0.003979 0.009134 -0.001185
31 0.004860 -0.000682 0.010244
32 0.005107 0.000890 -0.005946
33 -0.001431 0.000951 0.021884
34 -0.006205 0.004611 -0.006856
35 -0.000927 0.030765 0.004403
36 -0.007031 -0.003532 0.004149
37 0.002039 0.007878 -0.006969
38 -0.007378 0.078591 0.002759
39 0.001947 0.002194 0.017075
40 -0.003968 -0.011835 -0.006200
41 -0.005358 0.006014 0.020735
42 0.003086 -0.007999 -0.005453
43 0.002727 0.001651 0.009366
44 -0.030247 0.000427 0.007909
45 0.001514 -0.009654 -0.025897
46 -0.002187 0.005998 0.010179
47 -0.000984 0.008418 0.007072
48 -0.013512 0.003621 -0.005143
49 -0.002003 -0.011802 0.735809
50 0.000416 -0.048424 0.258949
51 0.000007 0.000593 0.110701
52 0.067046 -0.050713 0.396322
53 0.000930 -0.004240 0.108080
54 -0.065947 -0.056538 0.389736
55 -0.052121 0.124756 0.589947
56 0.046169 -0.017482 0.174262
57 0.046320 0.119605 0.524050
58 -0.042801 -0.029187 0.125594
59 -0.001177 0.022803 0.191523
60 -0.002785 0.036125 0.035877
61 -0.012551 0.032002 0.157460
62 -0.004057 -0.071039 -0.048770
63 0.077807 0.009974 0.070914
64 0.019805 -0.001057 0.025803
65 -0.056622 0.004777 0.076837
66 -0.004978 -0.002329 0.027873
67 -0.001235 -0.047004 -0.099222
68 -0.001855 0.062963 -0.141965
69 -0.056423 -0.071802 -0.108322
70 -0.018740 0.061312 -0.052594
71 0.061489 -0.069451 -0.115922
72 0.022789 0.068315 -0.057449
73 0.001433 0.001323 -0.052965
74 -0.000615 0.015410 -0.017241
75 -0.005054 0.002623 -0.035003
76 -0.000245 0.014162 0.006109
77 0.008051 0.002333 -0.039219
78 0.006179 0.011689 -0.003945
79 0.000302 0.008341 0.024355
80 0.000521 -0.013247 0.012121
81 0.007827 0.015705 -0.009771
82 0.005296 -0.014040 0.013589
83 -0.005469 0.015863 -0.004647
84 -0.004429 -0.016422 0.021002
85 -0.004889 0.035312 0.100851
86 -0.003981 0.039056 0.077871
87 -0.002015 0.034288 0.093036
88 -0.003935 0.042765 0.079229
89 0.004776 0.033744 0.108207
90 0.004913 0.038457 0.083408
91 -0.008590 -0.026582 -0.102852
92 -0.000945 -0.011905 -0.107927
93 0.000440 -0.028281 -0.099222
94 0.001151 -0.008756 -0.104480
95 0.007246 -0.029460 -0.110923
96 -0.000722 -0.006720 -0.104978
97 0.000244 0.023737 0.155647
98 0.001065 0.019598 0.160050
99 0.001236 0.022922 0.152469
100 0.001382 0.020847 0.159008
101 -0.000925 0.021749 0.152116
102 -0.000804 0.020242 0.159568
103 0.002122 -0.015084 0.013347
104 0.002126 -0.020987 0.015276
105 -0.002997 -0.014753 0.015032
106 -0.001343 -0.019221 0.013597
107 0.001253 -0.013724 0.016129
108 0.000414 -0.018460 0.017233
109 0.001547 -0.170312 -0.168344
110 0.000859 -0.169417 -0.172266
111 -0.001556 -0.169344 -0.168655
112 -0.000905 -0.168808 -0.171771
113 -0.001054 -0.168220 -0.168505
114 -0.000879 -0.170633 -0.171405
115 -0.001799 0.067876 -0.202110
116 -0.001772 0.071565 -0.203488
117 0.001028 0.067478 -0.200867
118 -0.000103 0.069816 -0.204459
119 0.000466 0.065649 -0.204712
120 0.000011 0.071136 -0.203239
121 -0.000583 0.067661 -0.342003
122 -0.000432 0.066154 -0.338825
123 0.000019 0.068549 -0.336975
124 0.000259 0.067183 -0.335701
125 0.000414 0.067027 -0.349926
126 0.000358 0.064842 -0.350167
127 -0.000083 -0.029900 -0.205433
128 -0.000022 -0.030610 -0.207661
129 0.000040 -0.030772 -0.210406
130 -0.000044 -0.031085 -0.209843
131 0.000057 -0.028779 -0.197129
132 -0.000001 -0.028991 -0.196051
133 -0.013776 -0.110539 -0.001893
----------------------------------------
Tot -0.029245 0.052312 -1.211538
----------------------------------------
Max 0.735809
Res 0.097635 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.110539 constrained
Stress-tensor-Voigt (kbar): -19.44 -18.90 -9.13 0.03 -0.47 -0.00
(Free)E + p*V (eV/cell) -117928.9574
Target enthalpy (eV/cell) -117981.3035
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.749 1.846 -0.027 1.662 1.905 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.898 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 1.633 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.898 1.641 -0.075 -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 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.845 -0.027 1.627 1.925 1.656 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.026 1.635 1.890 1.651 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.021 1.737 1.745 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.863 -0.033 1.662 1.877 1.632 -0.072 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.771 1.818 -0.023 1.750 1.744 1.740 -0.108 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.040 1.749 1.754 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.748 1.754 1.748 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.788 1.859 -0.039 1.746 1.752 1.739 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.752 1.739 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.796 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.108 -0.100
0.006 0.008 0.005 0.007 0.006
36 6.796 1.860 -0.041 1.742 1.756 1.749 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.753 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -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 1.759 1.768 -0.106 -0.104 -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 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 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 -0.105
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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.135 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.145 0.300 0.293 1.979 1.968 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.337 0.234 1.957 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.145 0.329 0.246 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 11.154 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.145 0.329 0.246 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 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.231
24 11.162 0.327 0.251 1.965 1.974 1.970 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.207 0.395 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.180 0.367 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.192 0.378 0.214 1.973 1.979 1.972 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.191 0.378 0.214 1.973 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.345 0.236 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.185 0.350 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 0.238
46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.236
48 11.184 0.343 0.236 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.230 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 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 0.232
65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 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
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.006 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 0.200 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 2.041 0.505 0.035 0.205 0.232 0.210 0.112 0.073 0.112
0.138 0.103 0.072 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 424 MB
siesta: ==============================
Begin CG move = 62
==============================
outcoor: Atomic coordinates (fractional):
0.46552728 0.42653398 0.38038908 1 1 O
0.48352527 0.91157929 0.37658589 1 2 O
0.98703943 0.16942461 0.37618400 1 3 O
0.98233496 0.67259214 0.37951853 1 4 O
0.64835848 0.16943915 0.37620364 1 5 O
0.65302295 0.67269385 0.37941100 1 6 O
0.81776583 0.42214426 0.37888057 1 7 O
0.81754211 0.92273177 0.37431587 1 8 O
0.16998741 0.42652961 0.38041517 1 9 O
0.15211754 0.91165968 0.37665538 1 10 O
0.31775930 0.15878360 0.37924588 1 11 O
0.31775683 0.64693291 0.38036888 1 12 O
0.65128763 0.33796182 0.36966826 2 13 Zn
0.65270524 0.83637073 0.36607805 2 14 Zn
0.98417810 0.33797077 0.36966246 2 15 Zn
0.98272490 0.83649274 0.36636004 2 16 Zn
0.31772550 0.30847775 0.36153247 2 17 Zn
0.31771719 0.82843204 0.36792214 2 18 Zn
0.48510139 0.07863945 0.36750626 2 19 Zn
0.50640515 0.59734430 0.36085679 2 20 Zn
0.15035341 0.07864109 0.36750869 2 21 Zn
0.12892389 0.59731193 0.36096208 2 22 Zn
0.81765286 0.08961071 0.36565182 2 23 Zn
0.81770141 0.58831302 0.36832797 2 24 Zn
0.64798843 0.33574366 0.32565597 1 25 O
0.65138891 0.82879868 0.32276217 1 26 O
0.98745792 0.33579445 0.32564967 1 27 O
0.98413970 0.82885809 0.32291280 1 28 O
0.31771315 0.32980810 0.32145945 1 29 O
0.31765885 0.82888224 0.32463895 1 30 O
0.48458245 0.08230406 0.32304132 1 31 O
0.48463330 0.58356663 0.32067323 1 32 O
0.15088395 0.08224953 0.32304398 1 33 O
0.15136547 0.58321830 0.32081812 1 34 O
0.81763321 0.08589002 0.32208034 1 35 O
0.81804136 0.58060432 0.32412751 1 36 O
0.81771055 0.41253675 0.31086315 2 37 Zn
0.81783507 0.91666385 0.30965675 2 38 Zn
0.14959854 0.41295412 0.30884362 2 39 Zn
0.15110972 0.91363396 0.30983418 2 40 Zn
0.48585159 0.41299845 0.30885788 2 41 Zn
0.48422327 0.91363462 0.30982725 2 42 Zn
0.64975379 0.17057265 0.30936309 2 43 Zn
0.65923264 0.66394638 0.30763253 2 44 Zn
0.31769959 0.16050354 0.30780601 2 45 Zn
0.31777045 0.67018413 0.30740511 2 46 Zn
0.98566572 0.17055118 0.30943943 2 47 Zn
0.97742915 0.66393111 0.30779143 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
0.31784235 0.50002723 0.39197499 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 -7.2599 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2283 -117981.2310 -117981.3068 0.0142 -5.0670
Dipole moment in unit cell = 0.0000 0.0000 -7.1299 D
Electric field for dipole correction = 0.000000 0.000000 0.001971 Ry/Bohr/e
siesta: 2 -117981.2294 -117981.2296 -117981.3053 0.0150 -5.0790
Dipole moment in unit cell = 0.0000 0.0000 -7.2476 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 3 -117981.2282 -117981.2307 -117981.3093 0.0123 -5.0682
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: 4 -117981.2282 -117981.2302 -117981.3062 0.0096 -5.0684
Dipole moment in unit cell = 0.0000 0.0000 -7.2606 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 5 -117981.2284 -117981.2289 -117981.3050 0.0041 -5.0668
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: 6 -117981.2282 -117981.2285 -117981.3041 0.0010 -5.0681
Dipole moment in unit cell = 0.0000 0.0000 -7.2468 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 7 -117981.2282 -117981.2284 -117981.3045 0.0005 -5.0680
Dipole moment in unit cell = 0.0000 0.0000 -7.2539 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2283
siesta: Atomic forces (eV/Ang):
1 -0.011200 0.021224 0.005400
2 -0.009238 0.010077 0.003552
3 0.019742 -0.004848 0.000075
4 0.024441 -0.009890 0.001008
5 -0.021265 -0.000161 0.000965
6 -0.029599 -0.017746 -0.008814
7 -0.006748 -0.017880 0.014382
8 0.004785 -0.018778 0.004504
9 0.024763 0.024179 0.012911
10 0.003072 0.011117 0.013530
11 -0.005767 0.000929 0.013656
12 0.001992 0.095222 -0.022436
13 -0.006342 0.008476 -0.001613
14 -0.007485 0.011859 -0.012908
15 0.009187 0.005302 -0.001884
16 0.006461 0.004717 -0.012158
17 -0.002901 -0.009836 0.016802
18 0.005005 -0.000295 0.014912
19 -0.023184 -0.013622 -0.005185
20 0.014152 0.002883 -0.002674
21 0.022567 -0.010410 -0.009351
22 -0.008652 0.000749 0.003769
23 0.003624 0.018571 -0.013294
24 0.001273 -0.007437 0.010606
25 -0.001383 0.009546 0.005359
26 0.017333 0.007910 -0.013380
27 0.002285 0.011660 0.017115
28 -0.019477 0.011021 -0.000168
29 0.003765 0.020591 -0.008375
30 0.004189 0.009735 -0.000654
31 0.004193 -0.001015 0.009049
32 0.005042 0.000217 -0.005087
33 -0.000673 0.000767 0.020491
34 -0.006148 0.003757 -0.006138
35 -0.000619 0.030024 0.003357
36 -0.007037 -0.003268 0.003366
37 0.001801 0.007755 -0.006214
38 -0.003945 0.078123 0.002360
39 0.002400 0.002547 0.016695
40 -0.004212 -0.012204 -0.005507
41 -0.003654 0.006691 0.020139
42 0.003242 -0.008148 -0.004563
43 0.001394 0.004294 0.009386
44 -0.028735 -0.001233 0.008681
45 0.001667 -0.009489 -0.020924
46 -0.001824 0.005591 0.009984
47 -0.001879 0.009229 0.007850
48 -0.012086 0.003320 -0.005155
49 -0.002031 -0.011297 0.735759
50 0.000561 -0.048080 0.258955
51 -0.000677 0.000539 0.110323
52 0.066992 -0.049807 0.396034
53 0.001678 -0.004376 0.107713
54 -0.066045 -0.055809 0.389336
55 -0.052281 0.124542 0.590092
56 0.047185 -0.017814 0.173865
57 0.046528 0.119186 0.524160
58 -0.043854 -0.029523 0.125263
59 -0.001229 0.022089 0.190926
60 -0.002760 0.036013 0.034858
61 -0.012613 0.031934 0.157342
62 -0.004014 -0.071222 -0.048848
63 0.078239 0.009962 0.070194
64 0.019527 -0.001040 0.026161
65 -0.056993 0.004843 0.076053
66 -0.004752 -0.002246 0.028105
67 -0.001166 -0.046626 -0.099254
68 -0.001784 0.062865 -0.141972
69 -0.056635 -0.072018 -0.108027
70 -0.018619 0.061162 -0.052909
71 0.061624 -0.069644 -0.115607
72 0.022581 0.068241 -0.057693
73 0.001462 0.001224 -0.053397
74 -0.000615 0.015435 -0.017432
75 -0.005024 0.002551 -0.035490
76 -0.000254 0.014077 0.005886
77 0.007973 0.002247 -0.039696
78 0.006196 0.011584 -0.004151
79 0.000298 0.008594 0.023990
80 0.000513 -0.013467 0.011699
81 0.007826 0.015951 -0.010100
82 0.005265 -0.014137 0.013184
83 -0.005441 0.016103 -0.004987
84 -0.004403 -0.016551 0.020575
85 -0.004917 0.035382 0.101067
86 -0.003987 0.039070 0.077929
87 -0.002010 0.034356 0.093382
88 -0.003932 0.042780 0.079236
89 0.004793 0.033814 0.108439
90 0.004913 0.038466 0.083464
91 -0.008618 -0.026649 -0.102732
92 -0.000933 -0.011883 -0.107718
93 0.000436 -0.028354 -0.099133
94 0.001148 -0.008695 -0.104307
95 0.007277 -0.029530 -0.110796
96 -0.000732 -0.006692 -0.104757
97 0.000239 0.023689 0.155546
98 0.001062 0.019545 0.160000
99 0.001248 0.022857 0.152359
100 0.001403 0.020804 0.158961
101 -0.000930 0.021690 0.152018
102 -0.000815 0.020206 0.159507
103 0.002116 -0.014991 0.013249
104 0.002112 -0.020974 0.015161
105 -0.003016 -0.014662 0.014946
106 -0.001347 -0.019210 0.013513
107 0.001282 -0.013639 0.016040
108 0.000419 -0.018435 0.017143
109 0.001552 -0.170297 -0.168219
110 0.000858 -0.169405 -0.172195
111 -0.001562 -0.169330 -0.168532
112 -0.000904 -0.168793 -0.171707
113 -0.001057 -0.168205 -0.168367
114 -0.000876 -0.170616 -0.171312
115 -0.001804 0.067862 -0.202022
116 -0.001781 0.071558 -0.203442
117 0.001033 0.067461 -0.200774
118 -0.000100 0.069812 -0.204413
119 0.000469 0.065637 -0.204639
120 0.000010 0.071127 -0.203199
121 -0.000587 0.067549 -0.342585
122 -0.000433 0.066053 -0.339405
123 0.000018 0.068425 -0.337554
124 0.000261 0.067068 -0.336276
125 0.000419 0.066916 -0.350514
126 0.000365 0.064741 -0.350749
127 -0.000083 -0.029806 -0.204729
128 -0.000021 -0.030507 -0.206959
129 0.000040 -0.030679 -0.209704
130 -0.000044 -0.030983 -0.209142
131 0.000057 -0.028684 -0.196426
132 -0.000002 -0.028889 -0.195350
133 -0.012157 -0.100397 0.001585
----------------------------------------
Tot -0.021535 0.053871 -1.209778
----------------------------------------
Max 0.735759
Res 0.097547 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.100397 constrained
Stress-tensor-Voigt (kbar): -19.45 -18.90 -9.14 0.03 -0.47 -0.00
(Free)E + p*V (eV/cell) -117928.9317
Target enthalpy (eV/cell) -117981.3043
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.749 1.846 -0.027 1.662 1.905 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.898 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 1.633 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.898 1.641 -0.075 -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 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.845 -0.027 1.627 1.925 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.740 1.846 -0.026 1.635 1.890 1.651 -0.076 -0.135 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.021 1.737 1.745 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
10 6.750 1.846 -0.027 1.662 1.906 1.624 -0.078 -0.139 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.863 -0.033 1.662 1.877 1.632 -0.072 -0.134 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.771 1.818 -0.023 1.750 1.744 1.740 -0.108 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.040 1.749 1.754 1.748 -0.100 -0.108 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.759 1.741 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.748 1.754 1.748 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.788 1.859 -0.039 1.746 1.752 1.739 -0.098 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.752 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.796 1.860 -0.041 1.746 1.750 1.753 -0.099 -0.108 -0.100
0.006 0.008 0.005 0.007 0.006
36 6.796 1.860 -0.041 1.742 1.756 1.749 -0.099 -0.108 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.753 1.759 -0.101 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -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 1.759 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 1.752 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 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 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 1.768 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 1.765 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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.145 0.300 0.294 1.979 1.968 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.337 0.234 1.957 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.145 0.329 0.246 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 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.145 0.329 0.246 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 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.235 0.231
24 11.162 0.327 0.251 1.965 1.974 1.970 1.977 1.950 0.009
0.008 0.010 0.007 0.009 0.234 0.236 0.236
37 11.207 0.395 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.180 0.367 0.218 1.973 1.979 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.231
40 11.192 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.230
41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.191 0.378 0.214 1.973 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.200 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.345 0.236 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.185 0.350 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 0.238
46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.229
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.236
48 11.184 0.343 0.236 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.230 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.232 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 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 0.232
65 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.230 0.231
69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 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
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
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 0.006 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 0.228 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 0.200 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 2.041 0.505 0.035 0.205 0.232 0.210 0.112 0.073 0.112
0.138 0.103 0.072 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 24. Mean atomic displacement = 0.0033
* Maximum dynamic memory allocated = 425 MB
siesta: ==============================
Begin CG move = 63
==============================
outcoor: Atomic coordinates (fractional):
0.46555337 0.42662386 0.38040621 1 1 O
0.48358112 0.91154789 0.37662528 1 2 O
0.98698565 0.16940841 0.37624064 1 3 O
0.98231014 0.67259271 0.37951129 1 4 O
0.64838391 0.16943842 0.37626221 1 5 O
0.65303565 0.67269441 0.37937284 1 6 O
0.81772380 0.42207916 0.37893160 1 7 O
0.81752615 0.92274412 0.37432837 1 8 O
0.17003814 0.42662189 0.38043833 1 9 O
0.15209127 0.91163407 0.37671011 1 10 O
0.31780307 0.15921003 0.37931110 1 11 O
0.31775163 0.64720667 0.38037029 1 12 O
0.65113062 0.33800398 0.36969854 2 13 Zn
0.65270615 0.83642086 0.36602228 2 14 Zn
0.98429714 0.33800113 0.36970344 2 15 Zn
0.98272533 0.83652024 0.36634044 2 16 Zn
0.31772405 0.30857932 0.36151013 2 17 Zn
0.31773074 0.82849595 0.36793596 2 18 Zn
0.48499876 0.07869498 0.36753049 2 19 Zn
0.50631386 0.59728135 0.36084263 2 20 Zn
0.15048423 0.07867055 0.36756608 2 21 Zn
0.12895801 0.59725956 0.36095751 2 22 Zn
0.81761724 0.08972191 0.36566053 2 23 Zn
0.81772513 0.58831882 0.36840231 2 24 Zn
0.64801196 0.33583417 0.32566910 1 25 O
0.65158707 0.82892717 0.32274202 1 26 O
0.98742940 0.33586543 0.32566433 1 27 O
0.98397484 0.82895923 0.32291254 1 28 O
0.31775039 0.32998007 0.32141260 1 29 O
0.31766849 0.82889367 0.32463705 1 30 O
0.48472296 0.08228600 0.32313526 1 31 O
0.48473501 0.58363357 0.32063883 1 32 O
0.15077224 0.08224017 0.32315572 1 33 O
0.15132055 0.58324971 0.32079560 1 34 O
0.81763567 0.08626320 0.32211320 1 35 O
0.81801517 0.58043796 0.32416813 1 36 O
0.81769906 0.41255983 0.31081303 2 37 Zn
0.81786346 0.91758818 0.30966531 2 38 Zn
0.14954376 0.41299301 0.30885445 2 39 Zn
0.15106975 0.91362564 0.30985374 2 40 Zn
0.48593826 0.41302789 0.30886323 2 41 Zn
0.48423281 0.91362863 0.30984166 2 42 Zn
0.64972500 0.17072735 0.30937444 2 43 Zn
0.65931949 0.66398624 0.30765656 2 44 Zn
0.31769722 0.16040232 0.30786559 2 45 Zn
0.31779436 0.67014632 0.30742145 2 46 Zn
0.98570518 0.17072487 0.30944761 2 47 Zn
0.97708836 0.66397921 0.30779960 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
0.31783066 0.49983651 0.39204539 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 -7.1730 D
Electric field for dipole correction = 0.000000 0.000000 0.001983 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2303 -117981.1854 -117981.2614 0.0237 -5.0745
Dipole moment in unit cell = 0.0000 0.0000 -8.9482 D
Electric field for dipole correction = 0.000000 0.000000 0.002473 Ry/Bohr/e
siesta: 2 -117981.4217 -117981.1922 -117981.2694 0.2767 -4.7962
Dipole moment in unit cell = 0.0000 0.0000 -7.3193 D
Electric field for dipole correction = 0.000000 0.000000 0.002023 Ry/Bohr/e
siesta: 3 -117981.2311 -117981.1876 -117981.2679 0.0216 -5.0586
Dipole moment in unit cell = 0.0000 0.0000 -7.3031 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 4 -117981.2307 -117981.1879 -117981.2628 0.0215 -5.0604
Dipole moment in unit cell = 0.0000 0.0000 -7.2774 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 5 -117981.2298 -117981.1967 -117981.2718 0.0169 -5.0620
Dipole moment in unit cell = 0.0000 0.0000 -7.2685 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 6 -117981.2297 -117981.1983 -117981.2744 0.0161 -5.0631
Dipole moment in unit cell = 0.0000 0.0000 -7.3562 D
Electric field for dipole correction = 0.000000 0.000000 0.002033 Ry/Bohr/e
siesta: 7 -117981.2321 -117981.2201 -117981.2962 0.0105 -5.0547
Dipole moment in unit cell = 0.0000 0.0000 -7.3370 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 8 -117981.2315 -117981.2210 -117981.2947 0.0078 -5.0573
Dipole moment in unit cell = 0.0000 0.0000 -7.2617 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 9 -117981.2297 -117981.2260 -117981.3001 0.0026 -5.0670
Dipole moment in unit cell = 0.0000 0.0000 -7.2530 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 10 -117981.2296 -117981.2276 -117981.3036 0.0030 -5.0678
Dipole moment in unit cell = 0.0000 0.0000 -7.2543 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 11 -117981.2296 -117981.2278 -117981.3039 0.0009 -5.0676
Dipole moment in unit cell = 0.0000 0.0000 -7.2474 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 12 -117981.2296 -117981.2285 -117981.3045 0.0009 -5.0676
Dipole moment in unit cell = 0.0000 0.0000 -7.2480 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 13 -117981.2297 -117981.2285 -117981.3046 0.0007 -5.0675
Dipole moment in unit cell = 0.0000 0.0000 -7.2499 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 14 -117981.2296 -117981.2287 -117981.3048 0.0004 -5.0670
Dipole moment in unit cell = 0.0000 0.0000 -7.2497 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2288
siesta: Atomic forces (eV/Ang):
1 -0.011445 0.018166 0.004586
2 -0.008631 0.021765 -0.000917
3 0.031025 0.002269 -0.009657
4 0.039170 -0.005697 -0.001364
5 -0.031012 0.007617 -0.009048
6 -0.041908 -0.009476 -0.014756
7 -0.001058 -0.016854 0.013508
8 0.005935 -0.010490 -0.001512
9 0.007459 0.011681 0.007614
10 0.002448 0.016750 0.010221
11 -0.008571 -0.023787 0.020816
12 0.002389 -0.017807 0.004497
13 0.019298 -0.003594 -0.011411
14 -0.008528 0.003403 -0.000727
15 -0.015717 -0.003225 -0.015514
16 0.008034 0.000338 -0.013243
17 -0.001923 -0.001068 -0.001193
18 0.002233 -0.004640 0.010234
19 -0.011766 -0.023496 0.001260
20 0.019301 0.016484 0.007707
21 0.011775 -0.009273 -0.011883
22 -0.002556 0.020704 0.003158
23 0.015600 0.002332 -0.000899
24 -0.002765 -0.028070 0.022796
25 0.000530 0.006366 0.009589
26 0.019754 0.013453 -0.021821
27 0.000971 0.012300 0.021450
28 -0.024546 0.014851 -0.008069
29 0.000801 -0.004339 0.019134
30 0.003028 0.011615 0.003544
31 -0.008789 0.004059 -0.007413
32 -0.001952 -0.000658 0.005234
33 0.008730 0.005261 0.001363
34 -0.015997 0.013392 0.000763
35 -0.000498 0.047940 0.006361
36 -0.011140 0.007229 -0.000343
37 0.007624 -0.002569 0.043933
38 -0.010714 0.108388 0.005143
39 0.000310 0.000442 0.006861
40 -0.001080 -0.006908 -0.012258
41 -0.007484 0.008257 0.011791
42 0.004745 -0.005520 -0.009380
43 -0.008190 -0.008454 0.002452
44 -0.017675 0.006646 -0.000487
45 0.000399 -0.001715 -0.027848
46 -0.004325 0.014265 -0.004175
47 0.011025 -0.010908 0.001729
48 -0.010849 0.012278 -0.004647
49 -0.001909 -0.012857 0.730320
50 0.001041 -0.041722 0.261521
51 -0.002853 -0.000623 0.111131
52 0.066211 -0.047864 0.404269
53 0.003819 -0.005211 0.107200
54 -0.065617 -0.053764 0.395833
55 -0.051557 0.124645 0.596122
56 0.048863 -0.018145 0.180059
57 0.045989 0.119179 0.530319
58 -0.045324 -0.029541 0.128760
59 -0.001337 0.018073 0.213714
60 -0.002746 0.036990 0.038580
61 -0.012813 0.031782 0.153463
62 -0.005356 -0.066624 -0.050112
63 0.075624 0.009938 0.070757
64 0.019357 -0.000299 0.028813
65 -0.054169 0.004670 0.076512
66 -0.003807 -0.002087 0.031824
67 -0.001439 -0.046718 -0.095101
68 -0.001799 0.060932 -0.139618
69 -0.051778 -0.070880 -0.109691
70 -0.019310 0.060462 -0.049611
71 0.057092 -0.068947 -0.117526
72 0.023407 0.066491 -0.053599
73 0.001495 0.001957 -0.053083
74 -0.000483 0.014684 -0.017454
75 -0.004639 0.002760 -0.035549
76 -0.000045 0.014058 0.004570
77 0.007592 0.002456 -0.039718
78 0.005750 0.011726 -0.005176
79 0.000300 0.008201 0.023233
80 0.000438 -0.012892 0.011280
81 0.007097 0.015549 -0.009568
82 0.005092 -0.013942 0.013239
83 -0.004729 0.015732 -0.004485
84 -0.004116 -0.016167 0.020434
85 -0.004669 0.035081 0.100801
86 -0.003648 0.039013 0.078272
87 -0.001984 0.034383 0.093651
88 -0.003841 0.042678 0.080071
89 0.004527 0.033508 0.108249
90 0.004500 0.038443 0.084067
91 -0.008166 -0.026334 -0.102268
92 -0.000738 -0.011988 -0.107571
93 0.000417 -0.028155 -0.099405
94 0.001073 -0.008999 -0.104191
95 0.006846 -0.029128 -0.110329
96 -0.000851 -0.006829 -0.104572
97 0.000242 0.023667 0.155359
98 0.001042 0.019596 0.159679
99 0.001201 0.022968 0.152330
100 0.001277 0.020865 0.158803
101 -0.000862 0.021773 0.151984
102 -0.000718 0.020234 0.159344
103 0.002117 -0.015082 0.013270
104 0.002136 -0.020892 0.015140
105 -0.002927 -0.014763 0.014789
106 -0.001291 -0.019181 0.013343
107 0.001166 -0.013741 0.015911
108 0.000356 -0.018402 0.017001
109 0.001485 -0.170379 -0.168255
110 0.000813 -0.169450 -0.172134
111 -0.001494 -0.169406 -0.168575
112 -0.000842 -0.168831 -0.171663
113 -0.001063 -0.168262 -0.168462
114 -0.000891 -0.170622 -0.171350
115 -0.001750 0.067866 -0.202122
116 -0.001737 0.071579 -0.203467
117 0.000969 0.067472 -0.200871
118 -0.000153 0.069828 -0.204420
119 0.000478 0.065628 -0.204640
120 0.000022 0.071137 -0.203167
121 -0.000566 0.067695 -0.342043
122 -0.000416 0.066156 -0.338864
123 0.000023 0.068581 -0.337002
124 0.000262 0.067192 -0.335727
125 0.000407 0.067052 -0.349952
126 0.000347 0.064851 -0.350197
127 -0.000081 -0.029893 -0.205403
128 -0.000020 -0.030609 -0.207629
129 0.000040 -0.030763 -0.210374
130 -0.000044 -0.031078 -0.209811
131 0.000055 -0.028771 -0.197099
132 -0.000004 -0.028990 -0.196019
133 0.000644 0.027843 -0.034385
----------------------------------------
Tot -0.019506 0.106246 -1.201058
----------------------------------------
Max 0.730320
Res 0.097813 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.108388 constrained
Stress-tensor-Voigt (kbar): -19.40 -18.82 -9.10 0.02 -0.50 0.00
(Free)E + p*V (eV/cell) -117929.1261
Target enthalpy (eV/cell) -117981.3048
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.021 1.738 1.744 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.898 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 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.758 1.845 -0.027 1.626 1.925 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.846 -0.025 1.635 1.889 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.021 1.738 1.744 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 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 6.749 1.863 -0.033 1.661 1.877 1.632 -0.071 -0.134 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.768 1.818 -0.023 1.746 1.744 1.740 -0.107 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.040 1.748 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.747 1.753 1.748 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.798 1.860 -0.041 1.746 1.752 1.754 -0.099 -0.108 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.796 1.860 -0.041 1.742 1.756 1.749 -0.099 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 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 6.828 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
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 1.768 -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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 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 1.768 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 1.765 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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.231 0.237 0.235
17 11.146 0.300 0.294 1.979 1.968 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.337 0.234 1.957 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.330 0.246 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 11.154 0.299 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.146 0.330 0.246 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 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.235 0.231
24 11.162 0.327 0.251 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 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.180 0.367 0.218 1.973 1.978 1.972 1.979 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.335 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.192 0.379 0.214 1.973 1.979 1.973 1.979 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.231
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.379 0.214 1.973 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.201 0.391 0.208 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.345 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.187 0.352 0.231 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.229
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.236
48 11.184 0.344 0.236 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.230 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 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 0.232
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.229
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.228 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 2.042 0.507 0.035 0.206 0.231 0.210 0.113 0.073 0.111
0.138 0.102 0.072 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 427 MB
siesta: ==============================
Begin CG move = 64
==============================
outcoor: Atomic coordinates (fractional):
0.46559510 0.42676766 0.38043363 1 1 O
0.48367048 0.91149764 0.37668829 1 2 O
0.98689961 0.16938247 0.37633127 1 3 O
0.98227042 0.67259362 0.37949972 1 4 O
0.64842461 0.16943726 0.37635592 1 5 O
0.65305596 0.67269530 0.37931178 1 6 O
0.81765656 0.42197499 0.37901326 1 7 O
0.81750062 0.92276389 0.37434838 1 8 O
0.17011931 0.42676954 0.38047538 1 9 O
0.15204925 0.91159310 0.37679768 1 10 O
0.31787309 0.15989233 0.37941545 1 11 O
0.31774330 0.64764470 0.38037254 1 12 O
0.65087941 0.33807145 0.36974698 2 13 Zn
0.65270759 0.83650106 0.36593307 2 14 Zn
0.98448759 0.33804970 0.36976900 2 15 Zn
0.98272602 0.83656425 0.36630907 2 16 Zn
0.31772171 0.30874181 0.36147438 2 17 Zn
0.31775242 0.82859820 0.36795806 2 18 Zn
0.48483454 0.07878381 0.36756924 2 19 Zn
0.50616781 0.59718062 0.36081997 2 20 Zn
0.15069354 0.07871768 0.36765789 2 21 Zn
0.12901260 0.59717578 0.36095019 2 22 Zn
0.81756023 0.08989983 0.36567447 2 23 Zn
0.81776307 0.58832810 0.36852125 2 24 Zn
0.64804960 0.33597899 0.32569011 1 25 O
0.65190411 0.82913276 0.32270977 1 26 O
0.98738377 0.33597900 0.32568779 1 27 O
0.98371106 0.82912107 0.32291211 1 28 O
0.31780997 0.33025522 0.32133763 1 29 O
0.31768392 0.82891196 0.32463401 1 30 O
0.48494779 0.08225712 0.32328556 1 31 O
0.48489774 0.58374067 0.32058380 1 32 O
0.15059351 0.08222519 0.32333451 1 33 O
0.15124866 0.58329997 0.32075957 1 34 O
0.81763961 0.08686029 0.32216577 1 35 O
0.81797326 0.58017179 0.32423313 1 36 O
0.81768068 0.41259677 0.31073285 2 37 Zn
0.81790889 0.91906711 0.30967901 2 38 Zn
0.14945611 0.41305525 0.30887176 2 39 Zn
0.15100579 0.91361233 0.30988503 2 40 Zn
0.48607693 0.41307500 0.30887180 2 41 Zn
0.48424806 0.91361906 0.30986470 2 42 Zn
0.64967892 0.17097487 0.30939260 2 43 Zn
0.65945845 0.66405003 0.30769500 2 44 Zn
0.31769344 0.16024037 0.30796092 2 45 Zn
0.31783262 0.67008581 0.30744759 2 46 Zn
0.98576831 0.17100278 0.30946069 2 47 Zn
0.97654310 0.66405617 0.30781267 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
0.31781195 0.49953135 0.39215804 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 -7.1130 D
Electric field for dipole correction = 0.000000 0.000000 0.001966 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2304 -117981.1573 -117981.2332 0.0159 -5.0788
Dipole moment in unit cell = 0.0000 0.0000 -10.3896 D
Electric field for dipole correction = 0.000000 0.000000 0.002872 Ry/Bohr/e
siesta: 2 -117981.7494 -117981.1359 -117981.2144 0.4339 -4.5232
Dipole moment in unit cell = 0.0000 0.0000 -7.2843 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 3 -117981.2303 -117981.1593 -117981.2423 0.0151 -5.0607
Dipole moment in unit cell = 0.0000 0.0000 -7.2523 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 4 -117981.2297 -117981.1596 -117981.2350 0.0151 -5.0643
Dipole moment in unit cell = 0.0000 0.0000 -7.2335 D
Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e
siesta: 5 -117981.2287 -117981.1650 -117981.2409 0.0140 -5.0657
Dipole moment in unit cell = 0.0000 0.0000 -7.2245 D
Electric field for dipole correction = 0.000000 0.000000 0.001997 Ry/Bohr/e
siesta: 6 -117981.2285 -117981.1659 -117981.2426 0.0138 -5.0667
Dipole moment in unit cell = 0.0000 0.0000 -7.2876 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 7 -117981.2295 -117981.1831 -117981.2599 0.0098 -5.0603
Dipole moment in unit cell = 0.0000 0.0000 -7.2757 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 8 -117981.2293 -117981.1860 -117981.2612 0.0092 -5.0619
Dipole moment in unit cell = 0.0000 0.0000 -7.2548 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 9 -117981.2286 -117981.1999 -117981.2753 0.0061 -5.0655
Dipole moment in unit cell = 0.0000 0.0000 -7.2583 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 10 -117981.2285 -117981.2125 -117981.2886 0.0033 -5.0658
Dipole moment in unit cell = 0.0000 0.0000 -7.2430 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 11 -117981.2284 -117981.2191 -117981.2952 0.0019 -5.0676
Dipole moment in unit cell = 0.0000 0.0000 -7.2384 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 12 -117981.2284 -117981.2237 -117981.3001 0.0016 -5.0671
Dipole moment in unit cell = 0.0000 0.0000 -7.2384 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 13 -117981.2284 -117981.2243 -117981.3007 0.0009 -5.0671
Dipole moment in unit cell = 0.0000 0.0000 -7.2403 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 14 -117981.2284 -117981.2262 -117981.3026 0.0006 -5.0666
Dipole moment in unit cell = 0.0000 0.0000 -7.2425 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 15 -117981.2284 -117981.2264 -117981.3027 0.0005 -5.0663
Dipole moment in unit cell = 0.0000 0.0000 -7.2394 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2277
siesta: Atomic forces (eV/Ang):
1 -0.016154 0.015008 0.002329
2 -0.010253 0.043243 -0.009387
3 0.049779 0.014757 -0.023781
4 0.067317 -0.000096 -0.003831
5 -0.048127 0.021943 -0.024611
6 -0.065675 0.002820 -0.022663
7 0.007667 -0.015071 0.015015
8 0.007718 0.002819 -0.013174
9 -0.021333 -0.005171 -0.000889
10 0.005267 0.027751 0.004945
11 -0.013163 -0.075060 0.027649
12 0.003548 -0.189923 0.045949
13 0.066142 -0.024357 -0.025782
14 -0.005151 0.000201 0.026530
15 -0.057728 -0.015820 -0.036085
16 0.005708 -0.002763 -0.014378
17 -0.000570 0.014040 -0.033226
18 -0.002789 -0.015288 0.006496
19 0.005938 -0.037411 0.019488
20 0.017838 0.040491 0.024529
21 -0.012234 -0.008903 -0.016852
22 0.000763 0.047774 0.016223
23 0.023830 -0.017744 0.021040
24 -0.008991 -0.061319 0.034964
25 0.002456 0.002087 0.016304
26 0.023223 0.025532 -0.034611
27 0.000447 0.015164 0.029517
28 -0.033165 0.022935 -0.020434
29 -0.004565 -0.048234 0.064637
30 0.001545 0.016239 0.012740
31 -0.029748 0.012039 -0.039571
32 -0.012553 -0.003848 0.024578
33 0.025084 0.012361 -0.035309
34 -0.031582 0.028081 0.014558
35 0.000607 0.080702 0.012254
36 -0.018726 0.025672 -0.006658
37 0.008382 -0.018308 0.060619
38 -0.009865 0.066467 -0.009976
39 -0.000194 0.002545 -0.013591
40 0.001569 -0.002558 -0.019279
41 -0.013186 0.015170 -0.012139
42 0.006308 0.000968 -0.021301
43 -0.026633 -0.042971 -0.006952
44 -0.009362 0.007053 -0.019416
45 -0.001257 0.005180 -0.024745
46 -0.016182 0.024096 -0.030344
47 0.026398 -0.054053 -0.003031
48 0.011176 0.017074 -0.000438
49 -0.001800 -0.014553 0.721216
50 0.002182 -0.029106 0.267543
51 -0.007919 -0.002791 0.112165
52 0.064820 -0.042845 0.419264
53 0.008980 -0.006873 0.105903
54 -0.065135 -0.048851 0.407647
55 -0.050666 0.124448 0.607875
56 0.053333 -0.019563 0.190685
57 0.045542 0.118408 0.542149
58 -0.049722 -0.030366 0.135311
59 -0.001604 0.009679 0.253619
60 -0.002685 0.038536 0.043939
61 -0.013202 0.031289 0.145183
62 -0.007390 -0.058982 -0.053439
63 0.071467 0.009858 0.069438
64 0.018584 0.001201 0.032860
65 -0.049590 0.004425 0.074842
66 -0.001860 -0.001451 0.037422
67 -0.001855 -0.046544 -0.089217
68 -0.001782 0.057487 -0.136715
69 -0.043982 -0.069178 -0.113258
70 -0.020100 0.058797 -0.045458
71 0.049789 -0.067968 -0.121507
72 0.024360 0.063272 -0.048018
73 0.001592 0.003035 -0.052238
74 -0.000289 0.013357 -0.016962
75 -0.003907 0.003049 -0.035612
76 0.000363 0.013795 0.002895
77 0.006715 0.002725 -0.039653
78 0.005015 0.011755 -0.006405
79 0.000306 0.007980 0.022237
80 0.000320 -0.012325 0.010734
81 0.005873 0.015210 -0.008276
82 0.004701 -0.013747 0.013515
83 -0.003482 0.015435 -0.003203
84 -0.003592 -0.015718 0.020354
85 -0.004269 0.034749 0.100125
86 -0.003090 0.038900 0.078448
87 -0.001936 0.034619 0.094171
88 -0.003683 0.042479 0.080997
89 0.004088 0.033181 0.107682
90 0.003800 0.038381 0.084656
91 -0.007426 -0.025870 -0.101892
92 -0.000397 -0.012107 -0.107595
93 0.000385 -0.027864 -0.100348
94 0.000949 -0.009388 -0.104362
95 0.006136 -0.028532 -0.109971
96 -0.001062 -0.006971 -0.104519
97 0.000207 0.023641 0.155246
98 0.001018 0.019624 0.159434
99 0.001116 0.023046 0.152529
100 0.001165 0.020881 0.158838
101 -0.000787 0.021843 0.152154
102 -0.000566 0.020255 0.159296
103 0.002141 -0.015149 0.013472
104 0.002146 -0.020817 0.015283
105 -0.002779 -0.014874 0.014736
106 -0.001230 -0.019163 0.013305
107 0.001014 -0.013826 0.015910
108 0.000251 -0.018390 0.016996
109 0.001381 -0.170409 -0.168262
110 0.000736 -0.169396 -0.172036
111 -0.001385 -0.169420 -0.168587
112 -0.000749 -0.168769 -0.171593
113 -0.001071 -0.168249 -0.168552
114 -0.000920 -0.170506 -0.171399
115 -0.001669 0.067872 -0.202217
116 -0.001671 0.071554 -0.203489
117 0.000863 0.067480 -0.200959
118 -0.000238 0.069787 -0.204410
119 0.000499 0.065612 -0.204574
120 0.000037 0.071093 -0.203090
121 -0.000541 0.067725 -0.341860
122 -0.000386 0.066184 -0.338702
123 0.000027 0.068605 -0.336770
124 0.000269 0.067209 -0.335539
125 0.000386 0.067086 -0.349757
126 0.000320 0.064872 -0.350023
127 -0.000078 -0.029929 -0.205641
128 -0.000016 -0.030645 -0.207862
129 0.000040 -0.030794 -0.210607
130 -0.000043 -0.031106 -0.210044
131 0.000052 -0.028805 -0.197336
132 -0.000008 -0.029025 -0.196253
133 0.022249 0.225802 -0.092666
----------------------------------------
Tot -0.051819 0.076665 -1.242890
----------------------------------------
Max 0.721216
Res 0.100515 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.225802 constrained
Stress-tensor-Voigt (kbar): -19.31 -18.71 -8.98 0.00 -0.54 0.01
(Free)E + p*V (eV/cell) -117929.4665
Target enthalpy (eV/cell) -117981.3040
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 1.816 -0.021 1.739 1.743 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.663 1.902 1.623 -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 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.643 1.898 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 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.757 1.845 -0.027 1.626 1.925 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.739 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.749 1.864 -0.033 1.661 1.876 1.633 -0.071 -0.134 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.764 1.817 -0.022 1.739 1.743 1.740 -0.105 -0.085 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.748 1.753 1.750 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.793 1.859 -0.040 1.746 1.752 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.006
29 6.831 1.859 -0.046 1.784 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.097
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.787 1.859 -0.039 1.746 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.746 1.753 1.756 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.796 1.860 -0.041 1.742 1.755 1.749 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.810 1.855 -0.040 1.758 1.752 1.759 -0.102 -0.104 -0.102
0.007 0.007 0.006 0.007 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 6.828 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
52 6.816 1.855 -0.041 1.767 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 1.768 -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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.823 1.856 -0.043 1.765 1.761 1.764 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.830 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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.157 0.363 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.146 0.300 0.294 1.979 1.967 1.969 1.981 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.146 0.337 0.234 1.957 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.330 0.245 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
20 11.154 0.299 0.297 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.146 0.331 0.245 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.233 0.234 0.229
22 11.154 0.299 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.130 0.317 0.249 1.955 1.974 1.960 1.973 1.955 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 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.193 0.381 0.213 1.973 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 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 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
43 11.201 0.391 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
44 11.184 0.345 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.189 0.356 0.229 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.167 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.229
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
48 11.185 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 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 0.232
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.229
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.228 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 2.044 0.511 0.035 0.207 0.231 0.210 0.113 0.072 0.110
0.137 0.102 0.072 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 429 MB
siesta: ==============================
Begin CG move = 65
==============================
outcoor: Atomic coordinates (fractional):
0.46556502 0.42666400 0.38041386 1 1 O
0.48360606 0.91153386 0.37664287 1 2 O
0.98696164 0.16940117 0.37626594 1 3 O
0.98229905 0.67259296 0.37950806 1 4 O
0.64839527 0.16943809 0.37628837 1 5 O
0.65304132 0.67269466 0.37935580 1 6 O
0.81770504 0.42205008 0.37895439 1 7 O
0.81751903 0.92274964 0.37433396 1 8 O
0.17006080 0.42666310 0.38044867 1 9 O
0.15207955 0.91162264 0.37673455 1 10 O
0.31782261 0.15940047 0.37934022 1 11 O
0.31774930 0.64732893 0.38037092 1 12 O
0.65106051 0.33802281 0.36971206 2 13 Zn
0.65270655 0.83644324 0.36599738 2 14 Zn
0.98435029 0.33801469 0.36972174 2 15 Zn
0.98272552 0.83653252 0.36633168 2 16 Zn
0.31772339 0.30862467 0.36150015 2 17 Zn
0.31773679 0.82852449 0.36794212 2 18 Zn
0.48495292 0.07871977 0.36754130 2 19 Zn
0.50627310 0.59725323 0.36083630 2 20 Zn
0.15054265 0.07868370 0.36759170 2 21 Zn
0.12897325 0.59723618 0.36095546 2 22 Zn
0.81760133 0.08977157 0.36566442 2 23 Zn
0.81773572 0.58832141 0.36843551 2 24 Zn
0.64802247 0.33587460 0.32567496 1 25 O
0.65167556 0.82898455 0.32273302 1 26 O
0.98741666 0.33589713 0.32567088 1 27 O
0.98390122 0.82900441 0.32291242 1 28 O
0.31776702 0.33005687 0.32139167 1 29 O
0.31767279 0.82889878 0.32463620 1 30 O
0.48478572 0.08227794 0.32317721 1 31 O
0.48478043 0.58366346 0.32062347 1 32 O
0.15072235 0.08223599 0.32320562 1 33 O
0.15130048 0.58326374 0.32078555 1 34 O
0.81763677 0.08642986 0.32212787 1 35 O
0.81800347 0.58036367 0.32418628 1 36 O
0.81769393 0.41257014 0.31079066 2 37 Zn
0.81787614 0.91800098 0.30966914 2 38 Zn
0.14951930 0.41301038 0.30885928 2 39 Zn
0.15105190 0.91362193 0.30986247 2 40 Zn
0.48597696 0.41304104 0.30886562 2 41 Zn
0.48423707 0.91362596 0.30984809 2 42 Zn
0.64971214 0.17079644 0.30937951 2 43 Zn
0.65935827 0.66400405 0.30766729 2 44 Zn
0.31769617 0.16035712 0.30789220 2 45 Zn
0.31780504 0.67012943 0.30742874 2 46 Zn
0.98572280 0.17080244 0.30945126 2 47 Zn
0.97693617 0.66400069 0.30780325 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
0.31782544 0.49975133 0.39207683 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 -7.3312 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2314 -117981.2791 -117981.3554 0.0209 -5.0573
Dipole moment in unit cell = 0.0000 0.0000 -5.7420 D
Electric field for dipole correction = 0.000000 0.000000 0.001587 Ry/Bohr/e
siesta: 2 -117981.8135 -117981.2296 -117981.3046 0.1164 -5.1027
Dipole moment in unit cell = 0.0000 0.0000 -7.3075 D
Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e
siesta: 3 -117981.2308 -117981.2781 -117981.3398 0.0204 -5.0600
Dipole moment in unit cell = 0.0000 0.0000 -7.2720 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 4 -117981.2303 -117981.2760 -117981.3511 0.0195 -5.0640
Dipole moment in unit cell = 0.0000 0.0000 -7.2608 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 5 -117981.2299 -117981.2716 -117981.3472 0.0176 -5.0658
Dipole moment in unit cell = 0.0000 0.0000 -7.2434 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 6 -117981.2298 -117981.2683 -117981.3442 0.0162 -5.0679
Dipole moment in unit cell = 0.0000 0.0000 -7.2357 D
Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e
siesta: 7 -117981.2298 -117981.2588 -117981.3350 0.0122 -5.0684
Dipole moment in unit cell = 0.0000 0.0000 -7.2359 D
Electric field for dipole correction = 0.000000 0.000000 0.002000 Ry/Bohr/e
siesta: 8 -117981.2299 -117981.2550 -117981.3312 0.0105 -5.0681
Dipole moment in unit cell = 0.0000 0.0000 -7.2318 D
Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e
siesta: 9 -117981.2298 -117981.2375 -117981.3137 0.0032 -5.0673
Dipole moment in unit cell = 0.0000 0.0000 -7.2468 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 10 -117981.2299 -117981.2342 -117981.3105 0.0020 -5.0662
Dipole moment in unit cell = 0.0000 0.0000 -7.2493 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 11 -117981.2299 -117981.2337 -117981.3096 0.0018 -5.0659
Dipole moment in unit cell = 0.0000 0.0000 -7.2449 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 12 -117981.2297 -117981.2316 -117981.3075 0.0008 -5.0667
Dipole moment in unit cell = 0.0000 0.0000 -7.2476 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 13 -117981.2297 -117981.2307 -117981.3069 0.0005 -5.0666
Dipole moment in unit cell = 0.0000 0.0000 -7.2491 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2303
siesta: Atomic forces (eV/Ang):
1 -0.012198 0.017775 0.002922
2 -0.010307 0.029107 -0.004755
3 0.037438 0.006406 -0.013433
4 0.047846 -0.004342 -0.001482
5 -0.037024 0.012178 -0.014015
6 -0.049788 -0.005899 -0.016277
7 0.001822 -0.015995 0.013562
8 0.006608 -0.006350 -0.006323
9 0.000024 0.007955 0.004446
10 0.004823 0.020730 0.007799
11 -0.009653 -0.041418 0.022082
12 0.002426 -0.069467 0.015007
13 0.031657 -0.009366 -0.014754
14 -0.004965 0.002732 0.008399
15 -0.028402 -0.007897 -0.021160
16 0.007240 -0.000894 -0.011823
17 -0.001377 0.005117 -0.009980
18 0.000258 -0.009344 0.010190
19 -0.006421 -0.026749 0.008696
20 0.019592 0.023611 0.019724
21 0.004975 -0.008989 -0.011717
22 -0.003527 0.029602 0.012501
23 0.018966 -0.004285 0.005492
24 -0.008165 -0.038042 0.025764
25 0.000349 0.005405 0.011523
26 0.020769 0.018177 -0.025579
27 0.001483 0.014211 0.023586
28 -0.027737 0.017950 -0.012097
29 -0.000877 -0.018087 0.034173
30 0.002803 0.012975 0.007408
31 -0.015360 0.005793 -0.019190
32 -0.005133 -0.002095 0.012434
33 0.014754 0.007505 -0.011729
34 -0.021262 0.017727 0.005710
35 -0.000327 0.057216 0.007409
36 -0.013673 0.012606 -0.002582
37 0.005631 -0.010250 0.047222
38 -0.002435 0.102776 0.002184
39 0.003713 -0.000277 0.003229
40 -0.000807 -0.004959 -0.013561
41 -0.008317 0.011774 0.000203
42 0.006134 -0.004574 -0.012123
43 -0.015277 -0.015983 0.002112
44 -0.017159 0.007034 -0.007539
45 0.000157 0.000466 -0.026743
46 -0.007346 0.016919 -0.012662
47 0.014183 -0.024296 0.001417
48 -0.010971 0.014423 -0.003372
49 -0.001926 -0.012779 0.727492
50 0.001607 -0.036635 0.263451
51 -0.005402 -0.001086 0.110988
52 0.065553 -0.045717 0.409189
53 0.006512 -0.005468 0.106303
54 -0.065411 -0.051959 0.399549
55 -0.051341 0.124374 0.600446
56 0.050950 -0.019280 0.183500
57 0.045980 0.118533 0.534716
58 -0.047532 -0.030440 0.130835
59 -0.001507 0.014628 0.226659
60 -0.002608 0.037386 0.039691
61 -0.012949 0.031407 0.150312
62 -0.005809 -0.064247 -0.051707
63 0.074355 0.009984 0.069319
64 0.018873 0.000336 0.030137
65 -0.052753 0.004698 0.074794
66 -0.003065 -0.001638 0.033581
67 -0.001569 -0.046828 -0.093200
68 -0.001826 0.060068 -0.138945
69 -0.049549 -0.070688 -0.110996
70 -0.019295 0.059727 -0.048680
71 0.055000 -0.068975 -0.118949
72 0.023471 0.065401 -0.052095
73 0.001500 0.002194 -0.052963
74 -0.000434 0.014377 -0.017152
75 -0.004326 0.002867 -0.035940
76 0.000056 0.013986 0.004338
77 0.007258 0.002526 -0.040098
78 0.005582 0.011695 -0.005321
79 0.000330 0.008496 0.022910
80 0.000458 -0.013165 0.011019
81 0.006714 0.015721 -0.009192
82 0.004975 -0.014144 0.013284
83 -0.004348 0.015922 -0.004068
84 -0.004013 -0.016286 0.020393
85 -0.004567 0.035021 0.100784
86 -0.003485 0.038940 0.078236
87 -0.001967 0.034516 0.094170
88 -0.003786 0.042585 0.080206
89 0.004415 0.033459 0.108229
90 0.004282 0.038393 0.084139
91 -0.007943 -0.026282 -0.102177
92 -0.000625 -0.011964 -0.107453
93 0.000404 -0.028135 -0.099768
94 0.001043 -0.009001 -0.104221
95 0.006634 -0.029020 -0.110265
96 -0.000927 -0.006793 -0.104445
97 0.000224 0.023627 0.155339
98 0.001029 0.019563 0.159688
99 0.001184 0.022929 0.152392
100 0.001258 0.020838 0.158881
101 -0.000846 0.021735 0.152035
102 -0.000681 0.020218 0.159379
103 0.002128 -0.015022 0.013309
104 0.002128 -0.020901 0.015145
105 -0.002889 -0.014739 0.014761
106 -0.001280 -0.019183 0.013339
107 0.001140 -0.013681 0.015900
108 0.000322 -0.018420 0.017002
109 0.001457 -0.170335 -0.168150
110 0.000794 -0.169387 -0.172059
111 -0.001463 -0.169351 -0.168469
112 -0.000819 -0.168763 -0.171595
113 -0.001068 -0.168206 -0.168362
114 -0.000902 -0.170541 -0.171306
115 -0.001728 0.067841 -0.202076
116 -0.001721 0.071541 -0.203447
117 0.000938 0.067448 -0.200824
118 -0.000175 0.069782 -0.204389
119 0.000485 0.065595 -0.204555
120 0.000028 0.071092 -0.203120
121 -0.000562 0.067648 -0.342153
122 -0.000409 0.066133 -0.338989
123 0.000029 0.068534 -0.337105
124 0.000274 0.067158 -0.335837
125 0.000404 0.067005 -0.350072
126 0.000342 0.064822 -0.350327
127 -0.000080 -0.029883 -0.205278
128 -0.000018 -0.030585 -0.207501
129 0.000041 -0.030751 -0.210248
130 -0.000042 -0.031052 -0.209685
131 0.000054 -0.028759 -0.196974
132 -0.000006 -0.028965 -0.195892
133 0.006748 0.085843 -0.049560
----------------------------------------
Tot -0.031552 0.106144 -1.197465
----------------------------------------
Max 0.727492
Res 0.098363 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.102776 constrained
Stress-tensor-Voigt (kbar): -19.37 -18.78 -9.07 0.01 -0.51 0.00
(Free)E + p*V (eV/cell) -117929.2319
Target enthalpy (eV/cell) -117981.3065
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.816 -0.021 1.738 1.744 1.736 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.904 1.623 -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 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.643 1.898 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 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.758 1.845 -0.027 1.626 1.925 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.846 -0.025 1.635 1.889 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.738 1.744 1.736 -0.096 -0.084 -0.102
0.007 0.004 0.004 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 6.749 1.863 -0.033 1.661 1.877 1.633 -0.071 -0.134 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.767 1.818 -0.023 1.744 1.744 1.740 -0.106 -0.085 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.748 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.747 1.753 1.748 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.756 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.798 1.860 -0.041 1.746 1.752 1.755 -0.099 -0.108 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.796 1.860 -0.041 1.742 1.756 1.749 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 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 6.828 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
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 1.768 -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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 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 6.830 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 1.765 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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.237 0.235
17 11.146 0.300 0.294 1.979 1.968 1.969 1.981 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.337 0.234 1.957 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.330 0.246 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 11.154 0.299 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.146 0.330 0.246 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 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
24 11.162 0.327 0.251 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 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.193 0.380 0.213 1.973 1.979 1.973 1.978 1.975 0.006
0.006 0.008 0.005 0.006 0.235 0.225 0.231
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.379 0.214 1.973 1.979 1.973 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.230
43 11.201 0.391 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.184 0.345 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.230 0.233
45 11.187 0.353 0.230 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.229
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
48 11.184 0.345 0.236 1.975 1.978 1.973 1.978 1.974 0.006
0.005 0.007 0.005 0.006 0.234 0.230 0.233
61 11.166 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 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 0.232
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.229
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.200 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 2.043 0.508 0.035 0.206 0.231 0.210 0.113 0.073 0.111
0.138 0.102 0.072 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 25. Mean atomic displacement = 0.0048
* Maximum dynamic memory allocated = 431 MB
siesta: ==============================
Begin CG move = 66
==============================
outcoor: Atomic coordinates (fractional):
0.46553778 0.42685898 0.38043924 1 1 O
0.48362727 0.91161957 0.37668955 1 2 O
0.98707961 0.16940788 0.37632638 1 3 O
0.98250725 0.67257479 0.37949709 1 4 O
0.64824231 0.16949019 0.37635074 1 5 O
0.65280749 0.67266969 0.37928935 1 6 O
0.81765923 0.42189525 0.37903492 1 7 O
0.81753140 0.92273814 0.37434390 1 8 O
0.17012727 0.42681846 0.38048347 1 9 O
0.15206945 0.91167945 0.37681406 1 10 O
0.31783129 0.15977782 0.37944795 1 11 O
0.31775470 0.64738441 0.38038800 1 12 O
0.65101438 0.33803717 0.36973668 2 13 Zn
0.65268276 0.83652071 0.36593298 2 14 Zn
0.98436313 0.33801999 0.36975385 2 15 Zn
0.98276250 0.83656461 0.36629403 2 16 Zn
0.31771456 0.30877980 0.36146079 2 17 Zn
0.31775581 0.82856738 0.36797054 2 18 Zn
0.48478638 0.07867587 0.36758182 2 19 Zn
0.50625225 0.59727374 0.36083781 2 20 Zn
0.15073879 0.07868307 0.36765486 2 21 Zn
0.12900014 0.59729664 0.36096218 2 22 Zn
0.81765013 0.08989835 0.36568139 2 23 Zn
0.81772567 0.58816328 0.36855890 2 24 Zn
0.64805500 0.33601652 0.32570384 1 25 O
0.65203921 0.82923180 0.32268067 1 26 O
0.98738682 0.33605188 0.32571401 1 27 O
0.98354607 0.82921489 0.32289979 1 28 O
0.31781132 0.33020301 0.32136510 1 29 O
0.31769951 0.82897024 0.32464124 1 30 O
0.48489224 0.08227956 0.32328059 1 31 O
0.48488764 0.58374189 0.32059111 1 32 O
0.15065045 0.08225643 0.32333987 1 33 O
0.15113477 0.58338204 0.32076189 1 34 O
0.81763835 0.08716721 0.32217838 1 35 O
0.81790044 0.58020099 0.32423679 1 36 O
0.81770723 0.41255568 0.31077307 2 37 Zn
0.81790104 0.91965769 0.30968255 2 38 Zn
0.14946632 0.41306005 0.30887672 2 39 Zn
0.15099556 0.91358945 0.30987428 2 40 Zn
0.48604850 0.41313084 0.30887283 2 41 Zn
0.48428039 0.91359821 0.30985462 2 42 Zn
0.64959763 0.17092916 0.30939650 2 43 Zn
0.65938556 0.66408683 0.30769105 2 44 Zn
0.31769386 0.16022675 0.30794296 2 45 Zn
0.31779937 0.67015367 0.30743726 2 46 Zn
0.98584575 0.17092379 0.30946339 2 47 Zn
0.97643524 0.66412643 0.30781051 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
0.31784409 0.49987581 0.39211859 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 -7.2403 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2322 -117981.1880 -117981.2641 0.0164 -5.0761
Dipole moment in unit cell = 0.0000 0.0000 -7.5684 D
Electric field for dipole correction = 0.000000 0.000000 0.002092 Ry/Bohr/e
siesta: 2 -117981.2697 -117981.2224 -117981.2994 0.1311 -4.9877
Dipole moment in unit cell = 0.0000 0.0000 -7.2695 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 3 -117981.2318 -117981.1919 -117981.2716 0.0148 -5.0696
Dipole moment in unit cell = 0.0000 0.0000 -7.2692 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 4 -117981.2318 -117981.1928 -117981.2692 0.0145 -5.0692
Dipole moment in unit cell = 0.0000 0.0000 -7.2530 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 5 -117981.2314 -117981.1980 -117981.2744 0.0125 -5.0698
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: 6 -117981.2319 -117981.2067 -117981.2835 0.0091 -5.0656
Dipole moment in unit cell = 0.0000 0.0000 -7.2783 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117981.2318 -117981.2076 -117981.2835 0.0088 -5.0658
Dipole moment in unit cell = 0.0000 0.0000 -7.2486 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 8 -117981.2319 -117981.2204 -117981.2964 0.0041 -5.0686
Dipole moment in unit cell = 0.0000 0.0000 -7.2414 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 9 -117981.2318 -117981.2258 -117981.3020 0.0021 -5.0691
Dipole moment in unit cell = 0.0000 0.0000 -7.2433 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 10 -117981.2318 -117981.2259 -117981.3024 0.0021 -5.0690
Dipole moment in unit cell = 0.0000 0.0000 -7.2537 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 11 -117981.2317 -117981.2296 -117981.3060 0.0007 -5.0678
Dipole moment in unit cell = 0.0000 0.0000 -7.2612 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 12 -117981.2318 -117981.2299 -117981.3062 0.0006 -5.0670
Dipole moment in unit cell = 0.0000 0.0000 -7.2566 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 13 -117981.2317 -117981.2308 -117981.3070 0.0007 -5.0681
Dipole moment in unit cell = 0.0000 0.0000 -7.2558 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 14 -117981.2317 -117981.2312 -117981.3076 0.0004 -5.0685
Dipole moment in unit cell = 0.0000 0.0000 -7.2563 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2313
siesta: Atomic forces (eV/Ang):
1 -0.002534 0.009261 -0.005581
2 -0.006782 0.005484 -0.006638
3 0.031323 0.007747 -0.023958
4 0.006274 0.012718 0.007410
5 -0.023835 0.001483 -0.028730
6 -0.000670 0.025204 -0.001975
7 0.007752 -0.009751 0.022698
8 0.003911 0.007795 -0.014624
9 -0.012815 0.001225 -0.005500
10 0.005291 0.003863 0.003537
11 -0.004862 -0.043854 0.012519
12 0.002551 -0.053464 0.009079
13 0.028523 -0.011231 -0.018914
14 -0.004844 0.001594 0.020239
15 -0.025215 -0.007415 -0.025402
16 0.007698 -0.005614 -0.013908
17 -0.000816 -0.013396 0.026348
18 -0.004924 -0.012626 0.005597
19 0.004487 0.002632 0.012418
20 -0.017576 -0.001934 -0.017243
21 -0.013632 0.007503 -0.017816
22 0.019948 -0.000603 -0.021044
23 -0.002175 -0.012175 0.031950
24 0.002399 -0.008463 0.049312
25 -0.005150 -0.004064 0.007674
26 0.021121 0.029568 -0.028506
27 0.008122 0.000001 0.016451
28 -0.026369 0.030661 -0.021304
29 -0.004500 -0.040434 0.034734
30 -0.000254 0.010846 0.013708
31 -0.026562 0.005565 -0.039163
32 -0.020539 0.004266 0.026501
33 0.021622 0.004092 -0.039843
34 -0.019237 0.027857 0.012309
35 0.000732 0.081404 0.019246
36 -0.017303 0.024011 -0.001446
37 0.004321 -0.005865 0.046075
38 -0.001026 0.002982 -0.013204
39 0.001371 0.008142 -0.008874
40 -0.001364 0.001120 -0.012031
41 -0.010701 0.003103 -0.006760
42 0.004443 0.003571 -0.015646
43 -0.024894 -0.017935 -0.010571
44 0.000159 0.003283 -0.015574
45 -0.000067 0.008726 -0.025679
46 -0.014369 0.012012 -0.018529
47 0.032562 -0.020714 -0.003531
48 0.010309 0.010014 0.001572
49 -0.001327 -0.015661 0.726792
50 0.002841 -0.023303 0.267807
51 -0.006730 -0.003984 0.115767
52 0.065627 -0.041766 0.418404
53 0.007717 -0.007639 0.107189
54 -0.066586 -0.048053 0.404910
55 -0.051558 0.122938 0.609298
56 0.051798 -0.019486 0.187464
57 0.047065 0.116906 0.544830
58 -0.049124 -0.029471 0.133208
59 -0.002182 0.009659 0.249865
60 -0.002543 0.039483 0.040945
61 -0.013743 0.031893 0.141709
62 -0.007464 -0.060787 -0.051593
63 0.072692 0.009818 0.067872
64 0.019812 0.001313 0.032569
65 -0.050302 0.004710 0.072489
66 -0.003469 -0.001339 0.038175
67 -0.001830 -0.045343 -0.090222
68 -0.001253 0.057464 -0.138587
69 -0.046579 -0.067524 -0.112259
70 -0.022189 0.057491 -0.044638
71 0.052341 -0.066803 -0.119984
72 0.025998 0.062295 -0.046522
73 0.001692 0.003325 -0.052507
74 -0.000314 0.013526 -0.017659
75 -0.004185 0.003020 -0.035318
76 0.000047 0.013732 0.003054
77 0.006918 0.002657 -0.039140
78 0.005335 0.011684 -0.006190
79 0.000296 0.007836 0.022666
80 0.000250 -0.012292 0.011206
81 0.006310 0.014991 -0.008580
82 0.004937 -0.013487 0.013535
83 -0.003906 0.015317 -0.003588
84 -0.003718 -0.015557 0.020322
85 -0.004535 0.034948 0.100039
86 -0.003369 0.038782 0.078523
87 -0.001874 0.034660 0.093863
88 -0.003654 0.042345 0.080695
89 0.004294 0.033376 0.107703
90 0.004053 0.038272 0.084722
91 -0.007686 -0.025931 -0.101994
92 -0.000553 -0.012194 -0.107817
93 0.000358 -0.027773 -0.100015
94 0.000930 -0.009320 -0.104298
95 0.006420 -0.028577 -0.110064
96 -0.000883 -0.007003 -0.104655
97 0.000189 0.023624 0.155360
98 0.001005 0.019639 0.159547
99 0.001174 0.022975 0.152511
100 0.001242 0.020880 0.158814
101 -0.000825 0.021785 0.152132
102 -0.000626 0.020245 0.159252
103 0.002143 -0.015141 0.013391
104 0.002159 -0.020815 0.015258
105 -0.002835 -0.014854 0.014742
106 -0.001270 -0.019161 0.013379
107 0.001070 -0.013808 0.015942
108 0.000293 -0.018374 0.017077
109 0.001426 -0.170387 -0.168226
110 0.000786 -0.169405 -0.172027
111 -0.001425 -0.169396 -0.168559
112 -0.000792 -0.168770 -0.171588
113 -0.001078 -0.168249 -0.168474
114 -0.000920 -0.170533 -0.171334
115 -0.001708 0.067900 -0.202163
116 -0.001711 0.071525 -0.203455
117 0.000898 0.067510 -0.200898
118 -0.000199 0.069761 -0.204373
119 0.000505 0.065645 -0.204581
120 0.000040 0.071082 -0.203101
121 -0.000549 0.067664 -0.342097
122 -0.000406 0.066149 -0.338950
123 0.000029 0.068552 -0.337024
124 0.000273 0.067177 -0.335802
125 0.000391 0.067034 -0.350013
126 0.000330 0.064831 -0.350274
127 -0.000080 -0.029892 -0.205343
128 -0.000018 -0.030598 -0.207566
129 0.000040 -0.030760 -0.210312
130 -0.000042 -0.031061 -0.209750
131 0.000054 -0.028767 -0.197039
132 -0.000007 -0.028977 -0.195957
133 0.003989 0.080355 -0.052303
----------------------------------------
Tot -0.038379 0.052729 -1.246431
----------------------------------------
Max 0.726792
Res 0.098815 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.081404 constrained
Stress-tensor-Voigt (kbar): -19.31 -18.76 -9.00 -0.01 -0.52 0.01
(Free)E + p*V (eV/cell) -117929.3931
Target enthalpy (eV/cell) -117981.3076
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 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.903 1.623 -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 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.643 1.898 1.640 -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 0.007 0.006
7 6.758 1.845 -0.027 1.626 1.925 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.748 1.864 -0.033 1.661 1.876 1.632 -0.071 -0.134 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.767 1.818 -0.023 1.744 1.743 1.741 -0.106 -0.085 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.747 1.753 1.750 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.793 1.859 -0.040 1.746 1.752 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.006
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.820 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.747 1.755 1.756 -0.099 -0.109 -0.101
0.007 0.008 0.005 0.008 0.007
36 6.795 1.860 -0.041 1.741 1.755 1.749 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 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 6.828 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
52 6.816 1.855 -0.041 1.767 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 1.768 -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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.823 1.856 -0.043 1.766 1.761 1.764 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.830 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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.146 0.301 0.294 1.979 1.968 1.969 1.981 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.146 0.338 0.234 1.957 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.330 0.246 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 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.146 0.330 0.246 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 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
24 11.161 0.328 0.251 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.236
37 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.179 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.194 0.381 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 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 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
43 11.201 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
44 11.184 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.189 0.356 0.229 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
48 11.185 0.346 0.235 1.975 1.978 1.972 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 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 0.232
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.228 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 0.200 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 2.042 0.508 0.035 0.206 0.231 0.210 0.113 0.073 0.111
0.138 0.102 0.072 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 433 MB
siesta: ==============================
Begin CG move = 67
==============================
outcoor: Atomic coordinates (fractional):
0.46549420 0.42717096 0.38047984 1 1 O
0.48366119 0.91175671 0.37676425 1 2 O
0.98726837 0.16941861 0.37642309 1 3 O
0.98284036 0.67254572 0.37947954 1 4 O
0.64799756 0.16957355 0.37645054 1 5 O
0.65243337 0.67262973 0.37918304 1 6 O
0.81758595 0.42164752 0.37916377 1 7 O
0.81755119 0.92271973 0.37435980 1 8 O
0.17023363 0.42706703 0.38053916 1 9 O
0.15205331 0.91177034 0.37694127 1 10 O
0.31784519 0.16038158 0.37962032 1 11 O
0.31776334 0.64747316 0.38041532 1 12 O
0.65094058 0.33806013 0.36977607 2 13 Zn
0.65264469 0.83664465 0.36582993 2 14 Zn
0.98438366 0.33802848 0.36980522 2 15 Zn
0.98282166 0.83661594 0.36623380 2 16 Zn
0.31770043 0.30902801 0.36139782 2 17 Zn
0.31778625 0.82863601 0.36801601 2 18 Zn
0.48451991 0.07860564 0.36764664 2 19 Zn
0.50621889 0.59730656 0.36084022 2 20 Zn
0.15105260 0.07868206 0.36775592 2 21 Zn
0.12904316 0.59739337 0.36097291 2 22 Zn
0.81772821 0.09010119 0.36570854 2 23 Zn
0.81770958 0.58791028 0.36875634 2 24 Zn
0.64810705 0.33624361 0.32575004 1 25 O
0.65262104 0.82962739 0.32259693 1 26 O
0.98733907 0.33629948 0.32578303 1 27 O
0.98297783 0.82955168 0.32287958 1 28 O
0.31788220 0.33043684 0.32132258 1 29 O
0.31774225 0.82908459 0.32464930 1 30 O
0.48506269 0.08228216 0.32344600 1 31 O
0.48505918 0.58386738 0.32053933 1 32 O
0.15053541 0.08228914 0.32355466 1 33 O
0.15086964 0.58357133 0.32072405 1 34 O
0.81764088 0.08834697 0.32225918 1 35 O
0.81773558 0.57994071 0.32431761 1 36 O
0.81772850 0.41253255 0.31074492 2 37 Zn
0.81794087 0.92230842 0.30970401 2 38 Zn
0.14938157 0.41313952 0.30890461 2 39 Zn
0.15090541 0.91353747 0.30989318 2 40 Zn
0.48616295 0.41327452 0.30888436 2 41 Zn
0.48434971 0.91355380 0.30986506 2 42 Zn
0.64941441 0.17114151 0.30942369 2 43 Zn
0.65942922 0.66421929 0.30772908 2 44 Zn
0.31769018 0.16001817 0.30802419 2 45 Zn
0.31779030 0.67019245 0.30745088 2 46 Zn
0.98604247 0.17111795 0.30948280 2 47 Zn
0.97563376 0.66432761 0.30782214 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
0.31787393 0.50007497 0.39218539 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 -7.2298 D
Electric field for dipole correction = 0.000000 0.000000 0.001998 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2244 -117981.1519 -117981.2282 0.0616 -5.0848
Dipole moment in unit cell = 0.0000 0.0000 -8.2870 D
Electric field for dipole correction = 0.000000 0.000000 0.002291 Ry/Bohr/e
siesta: 2 -117981.3408 -117981.1937 -117981.2718 0.2810 -4.8595
Dipole moment in unit cell = 0.0000 0.0000 -7.3839 D
Electric field for dipole correction = 0.000000 0.000000 0.002041 Ry/Bohr/e
siesta: 3 -117981.2250 -117981.1613 -117981.2481 0.0507 -5.0586
Dipole moment in unit cell = 0.0000 0.0000 -7.3879 D
Electric field for dipole correction = 0.000000 0.000000 0.002042 Ry/Bohr/e
siesta: 4 -117981.2250 -117981.1632 -117981.2384 0.0485 -5.0569
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: 5 -117981.2235 -117981.1743 -117981.2495 0.0374 -5.0627
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: 6 -117981.2234 -117981.1842 -117981.2609 0.0304 -5.0639
Dipole moment in unit cell = 0.0000 0.0000 -7.3715 D
Electric field for dipole correction = 0.000000 0.000000 0.002038 Ry/Bohr/e
siesta: 7 -117981.2257 -117981.2021 -117981.2784 0.0156 -5.0544
Dipole moment in unit cell = 0.0000 0.0000 -7.2690 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 8 -117981.2241 -117981.2156 -117981.2901 0.0092 -5.0695
Dipole moment in unit cell = 0.0000 0.0000 -7.2327 D
Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e
siesta: 9 -117981.2236 -117981.2181 -117981.2939 0.0074 -5.0732
Dipole moment in unit cell = 0.0000 0.0000 -7.2555 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 10 -117981.2234 -117981.2185 -117981.2953 0.0024 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.2390 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 11 -117981.2230 -117981.2197 -117981.2962 0.0021 -5.0727
Dipole moment in unit cell = 0.0000 0.0000 -7.2785 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 12 -117981.2230 -117981.2204 -117981.2973 0.0013 -5.0683
Dipole moment in unit cell = 0.0000 0.0000 -7.2791 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 13 -117981.2229 -117981.2205 -117981.2969 0.0012 -5.0681
Dipole moment in unit cell = 0.0000 0.0000 -7.2774 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 14 -117981.2229 -117981.2213 -117981.2977 0.0010 -5.0696
Dipole moment in unit cell = 0.0000 0.0000 -7.2783 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 15 -117981.2229 -117981.2213 -117981.2978 0.0008 -5.0696
Dipole moment in unit cell = 0.0000 0.0000 -7.2722 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 16 -117981.2228 -117981.2217 -117981.2982 0.0006 -5.0708
Dipole moment in unit cell = 0.0000 0.0000 -7.2692 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 17 -117981.2228 -117981.2218 -117981.2985 0.0006 -5.0713
Dipole moment in unit cell = 0.0000 0.0000 -7.2690 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 18 -117981.2227 -117981.2219 -117981.2986 0.0004 -5.0713
Dipole moment in unit cell = 0.0000 0.0000 -7.2722 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2218
siesta: Atomic forces (eV/Ang):
1 0.015826 -0.005034 -0.020846
2 -0.002384 -0.031781 -0.010979
3 0.023747 0.010584 -0.037005
4 -0.062740 0.040656 0.023405
5 -0.003795 -0.014875 -0.050447
6 0.079702 0.076866 0.022661
7 0.016795 0.000190 0.038031
8 -0.000851 0.030915 -0.029675
9 -0.032893 -0.010399 -0.022329
10 0.007619 -0.022396 -0.000263
11 0.002914 -0.056745 -0.010319
12 0.003889 -0.031149 -0.001405
13 0.028687 -0.017031 -0.028256
14 -0.002258 -0.006738 0.048474
15 -0.021240 -0.004606 -0.034817
16 0.008512 -0.007530 -0.016507
17 0.001678 -0.030508 0.083385
18 -0.015223 -0.017635 -0.002063
19 0.028335 0.067402 0.016754
20 -0.075898 -0.043927 -0.065935
21 -0.039513 0.035505 -0.020771
22 0.059742 -0.039850 -0.070088
23 -0.024325 -0.009806 0.080086
24 0.012982 0.052853 0.099301
25 -0.015143 -0.020152 0.000612
26 0.022086 0.048088 -0.033171
27 0.017820 -0.023396 0.001979
28 -0.026760 0.053788 -0.039077
29 -0.009928 -0.076458 0.038764
30 -0.005194 0.007284 0.025127
31 -0.044116 0.004249 -0.080253
32 -0.046051 0.012779 0.051481
33 0.033804 -0.001021 -0.097726
34 -0.016601 0.043344 0.021994
35 0.002417 0.125490 0.042710
36 -0.023279 0.043557 -0.001342
37 0.002691 0.001609 0.060802
38 -0.003653 -0.521989 -0.036361
39 0.005642 0.013334 -0.037281
40 -0.000452 0.012669 -0.008987
41 -0.008166 -0.015387 -0.029918
42 0.006926 0.012883 -0.016274
43 -0.053159 -0.019047 -0.032110
44 0.029570 0.013205 -0.025307
45 0.003044 0.028041 -0.023094
46 -0.024723 0.006218 -0.027998
47 0.057926 -0.023195 -0.015224
48 0.079988 0.012347 0.014460
49 -0.000489 -0.019266 0.725035
50 0.005030 -0.000498 0.276455
51 -0.010283 -0.007939 0.122143
52 0.065098 -0.035279 0.432423
53 0.011324 -0.010405 0.107275
54 -0.067968 -0.041957 0.412507
55 -0.051785 0.120574 0.624138
56 0.054123 -0.021132 0.193645
57 0.048509 0.113985 0.561662
58 -0.053133 -0.029127 0.136529
59 -0.003191 0.001138 0.287229
60 -0.002161 0.042392 0.041384
61 -0.014991 0.032099 0.127657
62 -0.009882 -0.054888 -0.051525
63 0.069663 0.009521 0.065405
64 0.020893 0.003154 0.037534
65 -0.046025 0.004740 0.068470
66 -0.003793 -0.000548 0.046604
67 -0.002315 -0.043491 -0.084271
68 -0.000439 0.053944 -0.136952
69 -0.041663 -0.063088 -0.113881
70 -0.026470 0.054046 -0.037226
71 0.047966 -0.063987 -0.121258
72 0.029758 0.057541 -0.036531
73 0.001909 0.005022 -0.052918
74 -0.000150 0.012411 -0.018900
75 -0.003754 0.003351 -0.035753
76 0.000045 0.013423 0.000664
77 0.006272 0.002899 -0.039145
78 0.004935 0.011665 -0.007946
79 0.000321 0.007455 0.021442
80 0.000026 -0.011674 0.010477
81 0.005595 0.014357 -0.008423
82 0.004798 -0.013075 0.013089
83 -0.003197 0.014870 -0.003530
84 -0.003320 -0.014962 0.019431
85 -0.004497 0.034722 0.099690
86 -0.003153 0.038620 0.079312
87 -0.001738 0.034832 0.094433
88 -0.003439 0.042051 0.081800
89 0.004134 0.033133 0.107633
90 0.003644 0.038166 0.085971
91 -0.007247 -0.025519 -0.101172
92 -0.000432 -0.012521 -0.107561
93 0.000279 -0.027332 -0.099974
94 0.000764 -0.009681 -0.103722
95 0.006053 -0.027984 -0.109259
96 -0.000846 -0.007273 -0.104192
97 0.000157 0.023538 0.155044
98 0.000969 0.019691 0.159086
99 0.001186 0.022979 0.152330
100 0.001189 0.020909 0.158442
101 -0.000786 0.021780 0.151915
102 -0.000560 0.020280 0.158828
103 0.002168 -0.015176 0.013213
104 0.002189 -0.020698 0.015021
105 -0.002774 -0.014900 0.014400
106 -0.001271 -0.019071 0.013065
107 0.000976 -0.013829 0.015699
108 0.000249 -0.018282 0.016803
109 0.001378 -0.170459 -0.168126
110 0.000777 -0.169456 -0.171847
111 -0.001354 -0.169459 -0.168481
112 -0.000752 -0.168798 -0.171451
113 -0.001095 -0.168301 -0.168402
114 -0.000956 -0.170539 -0.171243
115 -0.001670 0.067877 -0.202196
116 -0.001694 0.071527 -0.203406
117 0.000829 0.067491 -0.200911
118 -0.000239 0.069751 -0.204289
119 0.000538 0.065603 -0.204526
120 0.000064 0.071085 -0.203018
121 -0.000544 0.067665 -0.342338
122 -0.000399 0.066116 -0.339189
123 0.000025 0.068559 -0.337237
124 0.000292 0.067157 -0.336032
125 0.000385 0.067040 -0.350234
126 0.000317 0.064811 -0.350517
127 -0.000079 -0.029852 -0.205098
128 -0.000017 -0.030568 -0.207313
129 0.000041 -0.030718 -0.210064
130 -0.000041 -0.031027 -0.209499
131 0.000052 -0.028724 -0.196794
132 -0.000010 -0.028946 -0.195704
133 0.000024 0.070775 -0.053245
----------------------------------------
Tot 0.018337 -0.322481 -1.297220
----------------------------------------
Max 0.725035
Res 0.104785 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.521989 constrained
Stress-tensor-Voigt (kbar): -19.23 -18.75 -8.89 -0.03 -0.53 0.02
(Free)E + p*V (eV/cell) -117929.5989
Target enthalpy (eV/cell) -117981.2986
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 1.816 -0.021 1.739 1.743 1.738 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.663 1.902 1.623 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.740 1.846 -0.026 1.643 1.898 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.863 -0.033 1.634 1.867 1.671 -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 1.897 1.639 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.752 1.863 -0.033 1.635 1.868 1.670 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.758 1.845 -0.028 1.626 1.925 1.656 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.636 1.886 1.650 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.739 1.743 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.864 -0.032 1.661 1.874 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.767 1.818 -0.023 1.745 1.743 1.741 -0.106 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.793 1.859 -0.040 1.745 1.752 1.751 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.791 1.859 -0.040 1.744 1.750 1.750 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.006
29 6.831 1.860 -0.046 1.785 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.859 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.787 1.859 -0.039 1.747 1.749 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.740 1.773 -0.107 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.786 1.859 -0.039 1.747 1.748 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.819 1.860 -0.045 1.773 1.738 1.773 -0.107 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
35 6.806 1.860 -0.043 1.747 1.758 1.758 -0.099 -0.109 -0.101
0.007 0.008 0.005 0.008 0.007
36 6.794 1.861 -0.041 1.740 1.755 1.749 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 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 6.828 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
52 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
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 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
56 6.825 1.856 -0.043 1.766 1.761 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.754 1.761 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.822 1.856 -0.043 1.765 1.760 1.764 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.830 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.137 0.308 0.259 1.956 1.973 1.963 1.972 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.137 0.310 0.258 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.302 0.293 1.979 1.967 1.968 1.981 1.969 0.006
0.007 0.009 0.006 0.004 0.224 0.230 0.200
18 11.147 0.339 0.234 1.957 1.981 1.969 1.977 1.970 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.330 0.246 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 11.153 0.297 0.298 1.971 1.977 1.969 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
21 11.146 0.330 0.246 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 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.131 0.318 0.249 1.955 1.974 1.961 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.233 0.231
24 11.161 0.329 0.250 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.236
37 11.206 0.393 0.209 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.235
38 11.179 0.367 0.219 1.973 1.978 1.972 1.980 1.974 0.007
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.196 0.384 0.211 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 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.194 0.381 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
43 11.201 0.389 0.209 1.975 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
44 11.184 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.232
45 11.191 0.360 0.227 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.168 0.337 0.234 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.200 0.388 0.210 1.975 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
48 11.185 0.348 0.234 1.975 1.978 1.972 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 0.232
61 11.168 0.329 0.237 1.976 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 0.232
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.171 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 2.040 0.507 0.035 0.207 0.231 0.210 0.112 0.072 0.110
0.137 0.102 0.072 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 436 MB
siesta: ==============================
Begin CG move = 68
==============================
outcoor: Atomic coordinates (fractional):
0.46553652 0.42686801 0.38044042 1 1 O
0.48362825 0.91162354 0.37669171 1 2 O
0.98708507 0.16940819 0.37632918 1 3 O
0.98251689 0.67257395 0.37949658 1 4 O
0.64823522 0.16949260 0.37635363 1 5 O
0.65279666 0.67266853 0.37928628 1 6 O
0.81765711 0.42188808 0.37903865 1 7 O
0.81753197 0.92273760 0.37434436 1 8 O
0.17013035 0.42682566 0.38048509 1 9 O
0.15206899 0.91168208 0.37681774 1 10 O
0.31783170 0.15979530 0.37945294 1 11 O
0.31775495 0.64738698 0.38038879 1 12 O
0.65101224 0.33803783 0.36973782 2 13 Zn
0.65268166 0.83652429 0.36592999 2 14 Zn
0.98436372 0.33802024 0.36975533 2 15 Zn
0.98276421 0.83656609 0.36629229 2 16 Zn
0.31771415 0.30878699 0.36145897 2 17 Zn
0.31775669 0.82856937 0.36797186 2 18 Zn
0.48477867 0.07867384 0.36758369 2 19 Zn
0.50625128 0.59727469 0.36083788 2 20 Zn
0.15074787 0.07868304 0.36765779 2 21 Zn
0.12900138 0.59729944 0.36096249 2 22 Zn
0.81765239 0.08990422 0.36568218 2 23 Zn
0.81772520 0.58815596 0.36856462 2 24 Zn
0.64805651 0.33602310 0.32570518 1 25 O
0.65205604 0.82924325 0.32267825 1 26 O
0.98738544 0.33605905 0.32571601 1 27 O
0.98352962 0.82922464 0.32289920 1 28 O
0.31781337 0.33020978 0.32136387 1 29 O
0.31770074 0.82897355 0.32464147 1 30 O
0.48489718 0.08227964 0.32328538 1 31 O
0.48489261 0.58374552 0.32058961 1 32 O
0.15064712 0.08225738 0.32334608 1 33 O
0.15112710 0.58338752 0.32076080 1 34 O
0.81763842 0.08720135 0.32218071 1 35 O
0.81789567 0.58019346 0.32423913 1 36 O
0.81770784 0.41255501 0.31077225 2 37 Zn
0.81790219 0.91973440 0.30968317 2 38 Zn
0.14946387 0.41306235 0.30887752 2 39 Zn
0.15099295 0.91358794 0.30987483 2 40 Zn
0.48605181 0.41313500 0.30887316 2 41 Zn
0.48428240 0.91359692 0.30985492 2 42 Zn
0.64959233 0.17093531 0.30939729 2 43 Zn
0.65938682 0.66409067 0.30769215 2 44 Zn
0.31769376 0.16022072 0.30794532 2 45 Zn
0.31779911 0.67015479 0.30743765 2 46 Zn
0.98585145 0.17092941 0.30946395 2 47 Zn
0.97641205 0.66413225 0.30781085 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
0.31784495 0.49988157 0.39212052 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 -7.2809 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2343 -117981.2982 -117981.3750 0.0162 -5.0561
Dipole moment in unit cell = 0.0000 0.0000 -6.9727 D
Electric field for dipole correction = 0.000000 0.000000 0.001927 Ry/Bohr/e
siesta: 2 -117981.3569 -117981.2235 -117981.2991 0.5463 -5.1007
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: 3 -117981.2333 -117981.2943 -117981.3758 0.0151 -5.0618
Dipole moment in unit cell = 0.0000 0.0000 -7.2458 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 4 -117981.2328 -117981.2902 -117981.3659 0.0141 -5.0665
Dipole moment in unit cell = 0.0000 0.0000 -7.2396 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 5 -117981.2323 -117981.2815 -117981.3574 0.0120 -5.0692
Dipole moment in unit cell = 0.0000 0.0000 -7.2392 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 6 -117981.2322 -117981.2770 -117981.3531 0.0109 -5.0699
Dipole moment in unit cell = 0.0000 0.0000 -7.2484 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 7 -117981.2314 -117981.2598 -117981.3361 0.0068 -5.0696
Dipole moment in unit cell = 0.0000 0.0000 -7.2609 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 8 -117981.2316 -117981.2495 -117981.3263 0.0044 -5.0682
Dipole moment in unit cell = 0.0000 0.0000 -7.2651 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 9 -117981.2316 -117981.2439 -117981.3205 0.0030 -5.0682
Dipole moment in unit cell = 0.0000 0.0000 -7.2695 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 10 -117981.2316 -117981.2364 -117981.3129 0.0016 -5.0688
Dipole moment in unit cell = 0.0000 0.0000 -7.2683 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 11 -117981.2315 -117981.2361 -117981.3124 0.0015 -5.0688
Dipole moment in unit cell = 0.0000 0.0000 -7.2541 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 12 -117981.2316 -117981.2339 -117981.3103 0.0008 -5.0700
Dipole moment in unit cell = 0.0000 0.0000 -7.2585 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 13 -117981.2317 -117981.2331 -117981.3096 0.0011 -5.0691
Dipole moment in unit cell = 0.0000 0.0000 -7.2580 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 14 -117981.2317 -117981.2328 -117981.3091 0.0008 -5.0692
Dipole moment in unit cell = 0.0000 0.0000 -7.2565 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 15 -117981.2317 -117981.2321 -117981.3084 0.0005 -5.0685
Dipole moment in unit cell = 0.0000 0.0000 -7.2572 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 16 -117981.2317 -117981.2321 -117981.3085 0.0005 -5.0683
Dipole moment in unit cell = 0.0000 0.0000 -7.2567 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2320
siesta: Atomic forces (eV/Ang):
1 -0.001945 0.009354 -0.006513
2 -0.006765 0.004203 -0.006711
3 0.031112 0.008000 -0.023629
4 0.003032 0.013856 0.008846
5 -0.022824 0.001005 -0.029376
6 0.002715 0.026913 -0.000099
7 0.008113 -0.009408 0.023438
8 0.003810 0.009069 -0.015242
9 -0.013430 0.001054 -0.006063
10 0.005428 0.003232 0.003457
11 -0.004435 -0.045387 0.011387
12 0.002738 -0.053411 0.008686
13 0.028231 -0.011712 -0.019032
14 -0.002452 0.002923 0.021947
15 -0.024781 -0.007617 -0.025521
16 0.005781 -0.004988 -0.012851
17 -0.000350 -0.013983 0.028534
18 -0.005208 -0.012809 0.005625
19 0.007458 0.003486 0.012500
20 -0.019831 -0.003071 -0.019815
21 -0.014778 0.011414 -0.018850
22 0.021422 -0.001716 -0.023068
23 -0.003047 -0.012469 0.032970
24 0.002805 -0.006800 0.050250
25 -0.005563 -0.003780 0.007668
26 0.021549 0.030473 -0.029140
27 0.008225 -0.000129 0.015863
28 -0.027066 0.031937 -0.022478
29 -0.004418 -0.040977 0.035439
30 -0.000220 0.008992 0.014721
31 -0.026345 0.005976 -0.040715
32 -0.021607 0.004148 0.028312
33 0.021400 0.003962 -0.041944
34 -0.019403 0.028172 0.013054
35 0.000758 0.084386 0.020934
36 -0.018117 0.024611 -0.001860
37 0.004349 -0.006168 0.046335
38 -0.004592 -0.012703 -0.013443
39 0.001702 0.008639 -0.015230
40 -0.000978 0.002761 -0.013539
41 -0.010843 0.002602 -0.007572
42 0.004091 0.004805 -0.015596
43 -0.026354 -0.017743 -0.010799
44 0.001170 0.003712 -0.016195
45 0.000302 0.009627 -0.024735
46 -0.014803 0.012365 -0.019182
47 0.033256 -0.022842 -0.003777
48 0.013428 0.009753 0.003120
49 -0.001435 -0.015226 0.727091
50 0.002832 -0.022267 0.267802
51 -0.007172 -0.003441 0.115556
52 0.065049 -0.042363 0.417768
53 0.008374 -0.007146 0.106955
54 -0.065971 -0.048706 0.404137
55 -0.051376 0.123057 0.609813
56 0.052294 -0.019976 0.187932
57 0.046705 0.117009 0.545236
58 -0.049985 -0.029855 0.133163
59 -0.002033 0.009855 0.250089
60 -0.002336 0.039213 0.040343
61 -0.013706 0.031912 0.140962
62 -0.007434 -0.060562 -0.051902
63 0.072367 0.009810 0.067933
64 0.019711 0.001396 0.032919
65 -0.050009 0.004741 0.072484
66 -0.003402 -0.001263 0.038778
67 -0.001921 -0.045673 -0.089562
68 -0.001310 0.057865 -0.138046
69 -0.046327 -0.067760 -0.112312
70 -0.022092 0.057540 -0.043989
71 0.052171 -0.067073 -0.120062
72 0.025983 0.062314 -0.045747
73 0.001618 0.003335 -0.052872
74 -0.000300 0.013771 -0.017557
75 -0.004143 0.003128 -0.035683
76 0.000007 0.013799 0.003144
77 0.006919 0.002722 -0.039577
78 0.005380 0.011759 -0.006055
79 0.000333 0.008010 0.022611
80 0.000261 -0.012660 0.011124
81 0.006285 0.015134 -0.008698
82 0.004888 -0.013879 0.013594
83 -0.003907 0.015436 -0.003657
84 -0.003654 -0.015856 0.020423
85 -0.004543 0.034901 0.100223
86 -0.003339 0.038771 0.078474
87 -0.001877 0.034659 0.094064
88 -0.003644 0.042350 0.080667
89 0.004303 0.033328 0.107860
90 0.004005 0.038261 0.084697
91 -0.007664 -0.025938 -0.101940
92 -0.000554 -0.012176 -0.107680
93 0.000352 -0.027804 -0.099979
94 0.000927 -0.009265 -0.104215
95 0.006400 -0.028564 -0.110022
96 -0.000889 -0.006984 -0.104535
97 0.000183 0.023581 0.155370
98 0.001002 0.019665 0.159548
99 0.001189 0.022949 0.152516
100 0.001252 0.020920 0.158818
101 -0.000847 0.021751 0.152132
102 -0.000624 0.020291 0.159263
103 0.002138 -0.015132 0.013353
104 0.002152 -0.020801 0.015233
105 -0.002844 -0.014842 0.014728
106 -0.001283 -0.019131 0.013358
107 0.001075 -0.013801 0.015918
108 0.000308 -0.018368 0.017061
109 0.001428 -0.170348 -0.168235
110 0.000785 -0.169381 -0.172019
111 -0.001418 -0.169359 -0.168570
112 -0.000791 -0.168745 -0.171582
113 -0.001077 -0.168203 -0.168464
114 -0.000925 -0.170507 -0.171316
115 -0.001710 0.067846 -0.202167
116 -0.001711 0.071493 -0.203476
117 0.000897 0.067459 -0.200898
118 -0.000200 0.069730 -0.204392
119 0.000509 0.065591 -0.204586
120 0.000044 0.071050 -0.203129
121 -0.000555 0.067682 -0.342008
122 -0.000403 0.066163 -0.338847
123 0.000038 0.068561 -0.336946
124 0.000281 0.067190 -0.335684
125 0.000398 0.067053 -0.349915
126 0.000327 0.064849 -0.350172
127 -0.000079 -0.029899 -0.205438
128 -0.000017 -0.030612 -0.207661
129 0.000041 -0.030766 -0.210407
130 -0.000042 -0.031076 -0.209846
131 0.000053 -0.028773 -0.197134
132 -0.000008 -0.028992 -0.196051
133 0.003887 0.079792 -0.051920
----------------------------------------
Tot -0.037689 0.048238 -1.251703
----------------------------------------
Max 0.727091
Res 0.098854 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.084386 constrained
Stress-tensor-Voigt (kbar): -19.31 -18.76 -8.99 -0.01 -0.52 0.01
(Free)E + p*V (eV/cell) -117929.3968
Target enthalpy (eV/cell) -117981.3084
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 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.903 1.623 -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 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.643 1.898 1.640 -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 0.007 0.006
7 6.758 1.845 -0.027 1.626 1.925 1.655 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.748 1.864 -0.033 1.661 1.876 1.632 -0.071 -0.134 -0.079
0.006 0.006 0.005 0.007 0.007
12 6.767 1.818 -0.023 1.744 1.743 1.741 -0.106 -0.085 -0.094
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.747 1.753 1.750 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.759 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.793 1.859 -0.040 1.746 1.752 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.006
29 6.832 1.859 -0.046 1.785 1.747 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.859 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.820 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.747 1.755 1.756 -0.099 -0.109 -0.101
0.007 0.008 0.005 0.008 0.007
36 6.795 1.860 -0.041 1.741 1.755 1.749 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 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 6.828 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
52 6.816 1.855 -0.041 1.767 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 1.768 -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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.823 1.856 -0.043 1.766 1.761 1.764 -0.104 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.830 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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.136 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.146 0.301 0.294 1.979 1.968 1.969 1.981 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.146 0.338 0.234 1.957 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.330 0.246 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 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.146 0.330 0.246 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 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.131 0.318 0.249 1.955 1.974 1.961 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.231 0.234 0.231
24 11.161 0.328 0.251 1.965 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.234 0.235 0.236
37 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.180 0.367 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.194 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 11.168 0.335 0.236 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.193 0.380 0.213 1.973 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 11.201 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
44 11.184 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.189 0.356 0.229 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.200 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
48 11.185 0.346 0.235 1.975 1.978 1.972 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.232
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.200 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 2.041 0.508 0.035 0.206 0.231 0.210 0.113 0.073 0.111
0.138 0.102 0.072 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 26. Mean atomic displacement = 0.0050
* Maximum dynamic memory allocated = 438 MB
siesta: ==============================
Begin CG move = 69
==============================
outcoor: Atomic coordinates (fractional):
0.46549973 0.42707359 0.38044368 1 1 O
0.48357480 0.91171469 0.37670827 1 2 O
0.98746932 0.16948119 0.37632071 1 3 O
0.98268070 0.67268125 0.37950725 1 4 O
0.64791067 0.16953470 0.37633490 1 5 O
0.65267336 0.67288356 0.37924339 1 6 O
0.81770812 0.42170784 0.37913730 1 7 O
0.81757768 0.92280808 0.37432023 1 8 O
0.17003990 0.42693451 0.38049531 1 9 O
0.15211632 0.91174633 0.37687574 1 10 O
0.31779330 0.15964802 0.37954495 1 11 O
0.31778556 0.64696402 0.38041715 1 12 O
0.65126250 0.33794649 0.36971554 2 13 Zn
0.65264206 0.83659915 0.36593255 2 14 Zn
0.98412628 0.33795824 0.36972487 2 15 Zn
0.98284528 0.83654387 0.36624238 2 16 Zn
0.31770501 0.30876659 0.36149081 2 17 Zn
0.31771729 0.82848694 0.36800137 2 18 Zn
0.48474562 0.07867557 0.36763474 2 19 Zn
0.50604128 0.59726149 0.36079918 2 20 Zn
0.15072736 0.07878064 0.36766063 2 21 Zn
0.12923104 0.59732355 0.36092062 2 22 Zn
0.81765354 0.08987861 0.36575908 2 23 Zn
0.81774655 0.58799599 0.36874448 2 24 Zn
0.64802226 0.33608182 0.32573907 1 25 O
0.65250330 0.82966373 0.32258629 1 26 O
0.98744781 0.33615735 0.32577548 1 27 O
0.98303313 0.82963408 0.32284609 1 28 O
0.31779803 0.32995183 0.32141773 1 29 O
0.31771572 0.82909667 0.32467418 1 30 O
0.48470442 0.08233199 0.32327029 1 31 O
0.48474726 0.58383153 0.32062550 1 32 O
0.15081310 0.08230453 0.32334836 1 33 O
0.15082827 0.58370541 0.32077173 1 34 O
0.81764695 0.08839960 0.32225506 1 35 O
0.81764985 0.58030027 0.32426786 1 36 O
0.81775950 0.41249277 0.31085371 2 37 Zn
0.81787265 0.92068966 0.30966488 2 38 Zn
0.14944672 0.41316844 0.30885824 2 39 Zn
0.15094706 0.91359078 0.30985532 2 40 Zn
0.48599026 0.41321503 0.30886264 2 41 Zn
0.48435080 0.91362035 0.30982789 2 42 Zn
0.64925748 0.17086823 0.30938659 2 43 Zn
0.65941595 0.66417573 0.30767500 2 44 Zn
0.31769527 0.16021963 0.30792842 2 45 Zn
0.31764870 0.67027653 0.30740472 2 46 Zn
0.98626014 0.17081125 0.30946418 2 47 Zn
0.97622336 0.66429677 0.30782176 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
0.31789547 0.50064664 0.39204341 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 -7.4095 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 -117981.2359 -117981.2284 -117981.3047 0.0201 -5.0650
Dipole moment in unit cell = 0.0000 0.0000 -4.3445 D
Electric field for dipole correction = 0.000000 0.000000 0.001201 Ry/Bohr/e
siesta: 2 -117983.0997 -117981.2077 -117981.2823 0.1408 -4.9360
Dipole moment in unit cell = 0.0000 0.0000 -7.3377 D
Electric field for dipole correction = 0.000000 0.000000 0.002028 Ry/Bohr/e
siesta: 3 -117981.2340 -117981.2292 -117981.2608 0.0210 -5.0715
Dipole moment in unit cell = 0.0000 0.0000 -7.2998 D
Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e
siesta: 4 -117981.2334 -117981.2296 -117981.3049 0.0211 -5.0745
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: 5 -117981.2331 -117981.2295 -117981.3055 0.0189 -5.0713
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: 6 -117981.2325 -117981.2306 -117981.3064 0.0128 -5.0712
Dipole moment in unit cell = 0.0000 0.0000 -7.2790 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117981.2334 -117981.2309 -117981.3080 0.0067 -5.0656
Dipole moment in unit cell = 0.0000 0.0000 -7.2819 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 8 -117981.2336 -117981.2309 -117981.3073 0.0048 -5.0659
Dipole moment in unit cell = 0.0000 0.0000 -7.2609 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 9 -117981.2332 -117981.2314 -117981.3074 0.0031 -5.0695
Dipole moment in unit cell = 0.0000 0.0000 -7.2509 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 10 -117981.2332 -117981.2315 -117981.3077 0.0025 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.2672 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 11 -117981.2332 -117981.2315 -117981.3078 0.0017 -5.0694
Dipole moment in unit cell = 0.0000 0.0000 -7.2653 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 12 -117981.2330 -117981.2316 -117981.3075 0.0012 -5.0698
Dipole moment in unit cell = 0.0000 0.0000 -7.2759 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 13 -117981.2327 -117981.2317 -117981.3079 0.0008 -5.0704
Dipole moment in unit cell = 0.0000 0.0000 -7.2790 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 14 -117981.2327 -117981.2319 -117981.3081 0.0008 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.2786 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 15 -117981.2328 -117981.2321 -117981.3083 0.0005 -5.0712
Dipole moment in unit cell = 0.0000 0.0000 -7.2800 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2321
siesta: Atomic forces (eV/Ang):
1 -0.004737 0.010518 -0.011123
2 -0.006642 -0.021700 -0.008359
3 -0.024450 -0.005872 -0.015741
4 0.013494 -0.002727 -0.005913
5 0.017584 -0.012021 -0.018224
6 -0.007880 -0.005089 -0.008226
7 -0.004262 0.009369 0.034058
8 0.005664 -0.009661 -0.012843
9 0.033188 0.028754 -0.006185
10 -0.005459 -0.004698 -0.006179
11 -0.000447 -0.015115 -0.001439
12 -0.001182 0.219482 -0.064953
13 -0.017754 0.018097 -0.010560
14 0.001500 0.012734 -0.006014
15 0.026399 0.013052 -0.008745
16 0.003801 0.009178 -0.020591
17 -0.002119 -0.008994 0.068847
18 -0.000777 0.006857 0.001266
19 -0.013646 0.005995 -0.016649
20 0.057884 0.004199 0.003442
21 0.016278 -0.035731 -0.015627
22 -0.057769 -0.003649 0.017066
23 0.004637 0.028162 0.012595
24 -0.000003 0.035608 0.091137
25 -0.021751 -0.003389 -0.010221
26 -0.012369 0.004007 -0.007937
27 0.025222 -0.007987 -0.015470
28 0.010965 0.015863 -0.019397
29 -0.011116 0.009873 -0.000815
30 -0.003747 -0.005610 0.003787
31 -0.012020 -0.008734 -0.027980
32 -0.022423 0.011241 -0.019691
33 0.013513 -0.015432 -0.036204
34 0.016286 0.010020 -0.024262
35 0.002700 -0.017841 0.009146
36 0.005715 0.012797 0.009568
37 -0.004751 0.021212 0.022645
38 -0.001517 -0.075902 0.007267
39 0.017781 -0.005771 0.022867
40 0.002022 -0.002531 0.000350
41 -0.012402 -0.020636 0.016730
42 -0.002982 0.002575 0.002064
43 -0.015849 0.026015 -0.005604
44 -0.006330 0.015526 0.000789
45 0.000448 0.012003 -0.031567
46 0.003163 0.009272 0.009064
47 0.004865 0.036117 -0.003416
48 -0.012144 0.015348 0.009649
49 -0.000235 -0.017220 0.739151
50 0.003909 -0.009616 0.261700
51 -0.003390 -0.002295 0.118812
52 0.066943 -0.041770 0.415362
53 0.004239 -0.006198 0.109709
54 -0.069104 -0.048185 0.395618
55 -0.054844 0.120720 0.607233
56 0.046781 -0.020027 0.181248
57 0.051449 0.115118 0.546867
58 -0.047147 -0.028929 0.135023
59 -0.003166 0.011501 0.243190
60 -0.002768 0.038616 0.034443
61 -0.013936 0.034487 0.136240
62 -0.006312 -0.064857 -0.048689
63 0.072565 0.010063 0.065218
64 0.023445 0.002111 0.029800
65 -0.049844 0.005402 0.068644
66 -0.008785 0.001149 0.035371
67 -0.000840 -0.047934 -0.093068
68 -0.000648 0.060469 -0.142311
69 -0.054420 -0.066577 -0.111731
70 -0.024482 0.055265 -0.042922
71 0.058992 -0.065414 -0.118208
72 0.027739 0.061429 -0.043950
73 0.001727 0.003852 -0.052627
74 -0.000491 0.013965 -0.018829
75 -0.004406 0.002931 -0.035148
76 -0.000794 0.013612 0.004508
77 0.007113 0.002501 -0.038852
78 0.006190 0.011260 -0.004681
79 0.000149 0.008317 0.024310
80 0.000211 -0.012891 0.012401
81 0.007533 0.014886 -0.008495
82 0.005110 -0.013269 0.013831
83 -0.004930 0.015227 -0.003748
84 -0.003788 -0.015531 0.020895
85 -0.004740 0.034913 0.099962
86 -0.004111 0.038800 0.078730
87 -0.001850 0.034235 0.093636
88 -0.003649 0.042469 0.079678
89 0.004473 0.033400 0.107671
90 0.004779 0.038189 0.084639
91 -0.008155 -0.026088 -0.102685
92 -0.000890 -0.012109 -0.108005
93 0.000282 -0.027422 -0.099342
94 0.001006 -0.009243 -0.104252
95 0.006957 -0.028757 -0.110585
96 -0.000640 -0.006848 -0.104790
97 0.000203 0.023653 0.155410
98 0.001015 0.019596 0.159680
99 0.001254 0.022911 0.152394
100 0.001401 0.020858 0.158673
101 -0.000894 0.021709 0.152005
102 -0.000789 0.020253 0.159143
103 0.002148 -0.015191 0.013254
104 0.002146 -0.020802 0.015169
105 -0.002959 -0.014847 0.014803
106 -0.001325 -0.019174 0.013400
107 0.001169 -0.013793 0.016007
108 0.000365 -0.018383 0.017062
109 0.001493 -0.170355 -0.168210
110 0.000875 -0.169380 -0.172073
111 -0.001487 -0.169381 -0.168544
112 -0.000886 -0.168745 -0.171639
113 -0.001076 -0.168225 -0.168429
114 -0.000916 -0.170562 -0.171216
115 -0.001787 0.067891 -0.202167
116 -0.001759 0.071517 -0.203446
117 0.000977 0.067501 -0.200892
118 -0.000144 0.069753 -0.204384
119 0.000510 0.065632 -0.204688
120 0.000032 0.071118 -0.203195
121 -0.000568 0.067681 -0.342129
122 -0.000429 0.066157 -0.338970
123 0.000032 0.068562 -0.337086
124 0.000272 0.067182 -0.335836
125 0.000415 0.067051 -0.350040
126 0.000355 0.064836 -0.350298
127 -0.000080 -0.029880 -0.205299
128 -0.000022 -0.030590 -0.207525
129 0.000040 -0.030753 -0.210272
130 -0.000041 -0.031058 -0.209707
131 0.000054 -0.028755 -0.196996
132 -0.000005 -0.028970 -0.195916
133 -0.031053 -0.244344 0.032476
----------------------------------------
Tot -0.011656 -0.030829 -1.206103
----------------------------------------
Max 0.739151
Res 0.100185 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.244344 constrained
Stress-tensor-Voigt (kbar): -19.29 -18.80 -9.05 0.02 -0.43 0.00
(Free)E + p*V (eV/cell) -117929.3202
Target enthalpy (eV/cell) -117981.3083
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.021 1.737 1.744 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.643 1.898 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.751 1.863 -0.033 1.634 1.869 1.670 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.845 -0.028 1.627 1.925 1.656 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.020 1.737 1.744 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.748 1.847 -0.027 1.661 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.864 -0.033 1.661 1.875 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.774 1.819 -0.024 1.754 1.744 1.741 -0.109 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.040 1.746 1.753 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.792 1.859 -0.040 1.745 1.752 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.006
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.756 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.748 1.755 1.755 -0.099 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.794 1.860 -0.041 1.740 1.755 1.748 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 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 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.042 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.823 1.856 -0.043 1.766 1.761 1.764 -0.104 -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 1.771 -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 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
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 0.011 0.232 0.238 0.235
15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.137 0.310 0.258 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.293 1.979 1.968 1.968 1.981 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.146 0.338 0.234 1.957 1.981 1.969 1.977 1.970 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.145 0.329 0.246 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 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.219
21 11.145 0.329 0.246 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 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.131 0.318 0.249 1.955 1.974 1.961 1.973 1.955 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 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.236
37 11.207 0.395 0.208 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
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 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 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
43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.223 0.236
44 11.184 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.232
45 11.188 0.354 0.230 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.169 0.337 0.235 1.976 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
48 11.185 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 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 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 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 0.232
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.228 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 0.200 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 0.502 0.035 0.205 0.231 0.210 0.111 0.073 0.112
0.138 0.103 0.072 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 440 MB
siesta: ==============================
Begin CG move = 70
==============================
outcoor: Atomic coordinates (fractional):
0.46551381 0.42699494 0.38044243 1 1 O
0.48359525 0.91167982 0.37670194 1 2 O
0.98732231 0.16945326 0.37632395 1 3 O
0.98261803 0.67264020 0.37950317 1 4 O
0.64803484 0.16951860 0.37634206 1 5 O
0.65272053 0.67280129 0.37925980 1 6 O
0.81768861 0.42177680 0.37909956 1 7 O
0.81756019 0.92278112 0.37432946 1 8 O
0.17007451 0.42689286 0.38049140 1 9 O
0.15209821 0.91172175 0.37685355 1 10 O
0.31780799 0.15970437 0.37950975 1 11 O
0.31777385 0.64712584 0.38040630 1 12 O
0.65116675 0.33798144 0.36972406 2 13 Zn
0.65265721 0.83657051 0.36593157 2 14 Zn
0.98421712 0.33798196 0.36973653 2 15 Zn
0.98281426 0.83655237 0.36626147 2 16 Zn
0.31770850 0.30877439 0.36147863 2 17 Zn
0.31773236 0.82851848 0.36799008 2 18 Zn
0.48475826 0.07867491 0.36761521 2 19 Zn
0.50612162 0.59726654 0.36081399 2 20 Zn
0.15073521 0.07874330 0.36765954 2 21 Zn
0.12914317 0.59731432 0.36093664 2 22 Zn
0.81765310 0.08988840 0.36572966 2 23 Zn
0.81773838 0.58805720 0.36867567 2 24 Zn
0.64803536 0.33605935 0.32572611 1 25 O
0.65233219 0.82950286 0.32262148 1 26 O
0.98742394 0.33611974 0.32575273 1 27 O
0.98322308 0.82947743 0.32286641 1 28 O
0.31780390 0.33005052 0.32139712 1 29 O
0.31770999 0.82904957 0.32466166 1 30 O
0.48477817 0.08231196 0.32327606 1 31 O
0.48480287 0.58379862 0.32061177 1 32 O
0.15074960 0.08228649 0.32334749 1 33 O
0.15094260 0.58358379 0.32076755 1 34 O
0.81764369 0.08794116 0.32222662 1 35 O
0.81774390 0.58025940 0.32425687 1 36 O
0.81773974 0.41251658 0.31082254 2 37 Zn
0.81788395 0.92032419 0.30967188 2 38 Zn
0.14945328 0.41312785 0.30886562 2 39 Zn
0.15096461 0.91358970 0.30986278 2 40 Zn
0.48601381 0.41318441 0.30886667 2 41 Zn
0.48432463 0.91361139 0.30983823 2 42 Zn
0.64938559 0.17089389 0.30939068 2 43 Zn
0.65940481 0.66414318 0.30768156 2 44 Zn
0.31769469 0.16022004 0.30793488 2 45 Zn
0.31770624 0.67022995 0.30741732 2 46 Zn
0.98610378 0.17085646 0.30946409 2 47 Zn
0.97629555 0.66423383 0.30781759 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
0.31787614 0.50035394 0.39207291 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 -7.2192 D
Electric field for dipole correction = 0.000000 0.000000 0.001995 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2337 -117981.2344 -117981.3106 0.0211 -5.0725
Dipole moment in unit cell = 0.0000 0.0000 -8.6763 D
Electric field for dipole correction = 0.000000 0.000000 0.002398 Ry/Bohr/e
siesta: 2 -117981.4068 -117981.2059 -117981.2830 0.3691 -4.8542
Dipole moment in unit cell = 0.0000 0.0000 -7.2851 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 3 -117981.2341 -117981.2336 -117981.3062 0.0200 -5.0664
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: 4 -117981.2339 -117981.2336 -117981.3094 0.0198 -5.0668
Dipole moment in unit cell = 0.0000 0.0000 -7.2473 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 5 -117981.2332 -117981.2338 -117981.3097 0.0157 -5.0718
Dipole moment in unit cell = 0.0000 0.0000 -7.2703 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 6 -117981.2337 -117981.2334 -117981.3102 0.0085 -5.0715
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: 7 -117981.2339 -117981.2333 -117981.3094 0.0049 -5.0722
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: 8 -117981.2334 -117981.2331 -117981.3092 0.0012 -5.0715
Dipole moment in unit cell = 0.0000 0.0000 -7.2773 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 9 -117981.2334 -117981.2331 -117981.3094 0.0007 -5.0708
Dipole moment in unit cell = 0.0000 0.0000 -7.2764 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 10 -117981.2334 -117981.2331 -117981.3093 0.0007 -5.0707
Dipole moment in unit cell = 0.0000 0.0000 -7.2744 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 11 -117981.2335 -117981.2332 -117981.3095 0.0005 -5.0704
Dipole moment in unit cell = 0.0000 0.0000 -7.2739 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2333
siesta: Atomic forces (eV/Ang):
1 -0.004079 0.009634 -0.008869
2 -0.006326 -0.012443 -0.008092
3 -0.005019 -0.000886 -0.018244
4 0.010285 0.002522 -0.000496
5 0.004124 -0.007335 -0.021251
6 -0.004610 0.005960 -0.004375
7 0.000024 0.002527 0.029841
8 0.005065 -0.002122 -0.013034
9 0.016498 0.018295 -0.006428
10 -0.001874 -0.001767 -0.004028
11 -0.001896 -0.025163 0.002295
12 0.000082 0.113551 -0.036290
13 -0.000683 0.007060 -0.013742
14 -0.001175 0.009772 0.003467
15 0.007890 0.005518 -0.014966
16 0.003791 0.003361 -0.016230
17 -0.001578 -0.012159 0.054714
18 -0.002201 0.000720 0.004109
19 -0.007712 0.004899 -0.004852
20 0.026623 -0.000194 -0.002573
21 0.003937 -0.020948 -0.015214
22 -0.025711 -0.001348 0.007264
23 0.000515 0.015301 0.019985
24 0.001435 0.019788 0.066675
25 -0.016649 -0.002968 -0.004345
26 -0.001749 0.014722 -0.015192
27 0.019637 -0.004996 -0.004377
28 -0.001189 0.022770 -0.019806
29 -0.008562 -0.007728 0.011702
30 -0.002679 -0.000411 0.007401
31 -0.016919 -0.003826 -0.032551
32 -0.022461 0.008956 -0.002610
33 0.016414 -0.008752 -0.038176
34 0.003921 0.015912 -0.010746
35 0.001951 0.017393 0.011788
36 -0.002762 0.015966 0.006399
37 -0.003069 0.012541 0.042672
38 -0.004173 -0.041884 -0.000327
39 0.008931 -0.000194 0.008113
40 0.000401 -0.000753 -0.004107
41 -0.011478 -0.014348 0.006008
42 -0.000587 0.003348 -0.005432
43 -0.017859 0.007931 -0.006936
44 -0.003460 0.010410 -0.006051
45 -0.000154 0.011568 -0.029360
46 -0.006430 0.012816 -0.001020
47 0.013860 0.015737 -0.002110
48 -0.002697 0.014236 0.007006
49 -0.000567 -0.016441 0.735257
50 0.003502 -0.012581 0.263764
51 -0.004562 -0.002938 0.117629
52 0.066198 -0.041802 0.416123
53 0.005533 -0.006704 0.108779
54 -0.067902 -0.048167 0.398630
55 -0.053916 0.121005 0.608286
56 0.048472 -0.020267 0.183344
57 0.050080 0.115280 0.546494
58 -0.048155 -0.029450 0.134157
59 -0.002764 0.011061 0.245884
60 -0.002616 0.038978 0.036540
61 -0.013837 0.033572 0.137795
62 -0.006767 -0.063172 -0.049934
63 0.072495 0.010048 0.066266
64 0.022007 0.001796 0.030844
65 -0.049938 0.005191 0.070041
66 -0.006654 0.000126 0.036585
67 -0.001273 -0.046831 -0.092025
68 -0.000942 0.059333 -0.140743
69 -0.051342 -0.066901 -0.112249
70 -0.023558 0.055876 -0.043194
71 0.056396 -0.065927 -0.119086
72 0.027104 0.061474 -0.044388
73 0.001685 0.003575 -0.052649
74 -0.000406 0.013931 -0.018322
75 -0.004263 0.002987 -0.035293
76 -0.000385 0.013707 0.003879
77 0.006997 0.002598 -0.039102
78 0.005785 0.011468 -0.005319
79 0.000240 0.008087 0.023570
80 0.000242 -0.012712 0.011885
81 0.006984 0.014949 -0.008608
82 0.004947 -0.013469 0.013767
83 -0.004512 0.015292 -0.003723
84 -0.003718 -0.015608 0.020757
85 -0.004618 0.034926 0.099997
86 -0.003807 0.038785 0.078586
87 -0.001869 0.034392 0.093725
88 -0.003662 0.042410 0.080084
89 0.004373 0.033400 0.107655
90 0.004480 0.038218 0.084596
91 -0.007971 -0.026051 -0.102435
92 -0.000769 -0.012139 -0.107961
93 0.000315 -0.027563 -0.099635
94 0.000979 -0.009234 -0.104345
95 0.006744 -0.028710 -0.110416
96 -0.000733 -0.006910 -0.104790
97 0.000197 0.023668 0.155456
98 0.001003 0.019642 0.159682
99 0.001206 0.022963 0.152505
100 0.001313 0.020888 0.158806
101 -0.000853 0.021755 0.152125
102 -0.000717 0.020267 0.159264
103 0.002141 -0.015191 0.013344
104 0.002149 -0.020837 0.015249
105 -0.002899 -0.014860 0.014821
106 -0.001305 -0.019171 0.013425
107 0.001133 -0.013804 0.016031
108 0.000349 -0.018392 0.017112
109 0.001466 -0.170355 -0.168219
110 0.000839 -0.169375 -0.172058
111 -0.001464 -0.169377 -0.168547
112 -0.000850 -0.168734 -0.171621
113 -0.001077 -0.168226 -0.168461
114 -0.000919 -0.170539 -0.171279
115 -0.001756 0.067870 -0.202150
116 -0.001738 0.071487 -0.203440
117 0.000949 0.067480 -0.200880
118 -0.000169 0.069721 -0.204370
119 0.000505 0.065614 -0.204626
120 0.000037 0.071070 -0.203141
121 -0.000566 0.067678 -0.342041
122 -0.000422 0.066154 -0.338883
123 0.000023 0.068556 -0.336985
124 0.000274 0.067191 -0.335742
125 0.000398 0.067047 -0.349946
126 0.000349 0.064848 -0.350221
127 -0.000081 -0.029895 -0.205395
128 -0.000022 -0.030603 -0.207620
129 0.000040 -0.030766 -0.210366
130 -0.000042 -0.031070 -0.209802
131 0.000055 -0.028770 -0.197091
132 -0.000004 -0.028983 -0.196011
133 -0.017807 -0.119924 -0.000490
----------------------------------------
Tot -0.034573 0.006904 -1.213252
----------------------------------------
Max 0.735257
Res 0.098800 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.119924 constrained
Stress-tensor-Voigt (kbar): -19.29 -18.78 -9.03 0.01 -0.46 0.00
(Free)E + p*V (eV/cell) -117929.3618
Target enthalpy (eV/cell) -117981.3095
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.021 1.738 1.744 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.904 1.623 -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 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.864 -0.033 1.633 1.867 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.643 1.898 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.751 1.863 -0.033 1.634 1.868 1.670 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.845 -0.028 1.627 1.925 1.656 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.020 1.737 1.744 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
10 6.748 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.864 -0.033 1.661 1.875 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.772 1.818 -0.024 1.750 1.744 1.741 -0.108 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.040 1.746 1.753 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.792 1.859 -0.040 1.745 1.752 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.006
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.756 1.740 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.787 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.802 1.860 -0.042 1.748 1.755 1.755 -0.099 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.794 1.860 -0.041 1.740 1.755 1.749 -0.098 -0.107 -0.098
0.006 0.008 0.006 0.007 0.006
49 6.809 1.855 -0.040 1.758 1.752 1.759 -0.101 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
50 6.819 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 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.042 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.823 1.856 -0.043 1.766 1.761 1.764 -0.104 -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 1.771 -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 1.765 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.137 0.310 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.302 0.293 1.979 1.968 1.968 1.981 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.146 0.338 0.234 1.957 1.981 1.969 1.977 1.970 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.329 0.246 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 11.153 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
21 11.146 0.329 0.246 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 0.298 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.131 0.318 0.249 1.955 1.974 1.961 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.161 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 0.235 0.236
37 11.206 0.394 0.208 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.194 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 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 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
43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
44 11.184 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.232
45 11.189 0.355 0.230 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.337 0.235 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.231 0.224 0.236
48 11.185 0.346 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 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 0.232
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.180 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.228 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 0.200 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 2.040 0.505 0.035 0.206 0.231 0.210 0.112 0.073 0.111
0.138 0.103 0.072 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 27. Mean atomic displacement = 0.0031
* Maximum dynamic memory allocated = 442 MB
siesta: ==============================
Begin CG move = 71
==============================
outcoor: Atomic coordinates (fractional):
0.46547480 0.42713456 0.38043422 1 1 O
0.48353641 0.91166324 0.37670068 1 2 O
0.98747150 0.16948261 0.37630009 1 3 O
0.98274900 0.67270130 0.37950752 1 4 O
0.64790820 0.16950348 0.37631020 1 5 O
0.65263893 0.67292800 0.37923532 1 6 O
0.81771216 0.42170591 0.37917752 1 7 O
0.81760865 0.92280351 0.37430412 1 8 O
0.17012243 0.42702874 0.38048905 1 9 O
0.15210978 0.91174294 0.37687577 1 10 O
0.31778009 0.15951859 0.37955450 1 11 O
0.31778835 0.64746485 0.38037959 1 12 O
0.65127795 0.33797266 0.36969879 2 13 Zn
0.65263266 0.83665077 0.36593654 2 14 Zn
0.98415089 0.33797941 0.36970616 2 15 Zn
0.98287203 0.83655795 0.36622079 2 16 Zn
0.31769575 0.30870793 0.36155314 2 17 Zn
0.31770234 0.82848402 0.36800813 2 18 Zn
0.48470128 0.07869871 0.36763334 2 19 Zn
0.50616956 0.59725958 0.36079340 2 20 Zn
0.15074714 0.07868974 0.36764419 2 21 Zn
0.12910921 0.59731906 0.36092537 2 22 Zn
0.81765641 0.08994849 0.36578684 2 23 Zn
0.81775596 0.58807667 0.36883123 2 24 Zn
0.64792936 0.33607237 0.32573691 1 25 O
0.65252804 0.82976504 0.32256263 1 26 O
0.98755905 0.33614142 0.32577524 1 27 O
0.98298869 0.82977233 0.32282035 1 28 O
0.31775043 0.32989580 0.32143467 1 29 O
0.31770235 0.82910416 0.32468478 1 30 O
0.48459794 0.08231803 0.32323350 1 31 O
0.48461435 0.58388016 0.32062539 1 32 O
0.15091479 0.08226704 0.32330675 1 33 O
0.15082667 0.58380445 0.32076081 1 34 O
0.81765819 0.08857295 0.32227366 1 35 O
0.81761607 0.58038341 0.32427706 1 36 O
0.81774681 0.41254690 0.31090665 2 37 Zn
0.81784777 0.92056608 0.30966312 2 38 Zn
0.14949383 0.41317564 0.30886564 2 39 Zn
0.15094572 0.91358746 0.30984933 2 40 Zn
0.48592332 0.41315378 0.30886841 2 41 Zn
0.48435285 0.91363786 0.30981988 2 42 Zn
0.64913502 0.17090034 0.30937818 2 43 Zn
0.65939942 0.66423112 0.30766707 2 44 Zn
0.31769455 0.16027386 0.30789498 2 45 Zn
0.31760233 0.67034602 0.30740108 2 46 Zn
0.98636656 0.17087610 0.30946189 2 47 Zn
0.97619430 0.66437621 0.30783027 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
0.31780279 0.50014207 0.39203698 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 -7.2695 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2359 -117981.2341 -117981.3103 0.0213 -5.0680
Dipole moment in unit cell = 0.0000 0.0000 -7.4092 D
Electric field for dipole correction = 0.000000 0.000000 0.002048 Ry/Bohr/e
siesta: 2 -117981.3156 -117981.2293 -117981.3057 0.4951 -5.0416
Dipole moment in unit cell = 0.0000 0.0000 -7.2736 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 3 -117981.2357 -117981.2340 -117981.3086 0.0196 -5.0688
Dipole moment in unit cell = 0.0000 0.0000 -7.2754 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 4 -117981.2359 -117981.2341 -117981.3101 0.0178 -5.0697
Dipole moment in unit cell = 0.0000 0.0000 -7.2441 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 5 -117981.2360 -117981.2347 -117981.3106 0.0107 -5.0749
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: 6 -117981.2359 -117981.2350 -117981.3113 0.0090 -5.0747
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: 7 -117981.2359 -117981.2347 -117981.3111 0.0043 -5.0710
Dipole moment in unit cell = 0.0000 0.0000 -7.2712 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117981.2355 -117981.2350 -117981.3109 0.0039 -5.0697
Dipole moment in unit cell = 0.0000 0.0000 -7.2635 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 9 -117981.2355 -117981.2351 -117981.3114 0.0019 -5.0709
Dipole moment in unit cell = 0.0000 0.0000 -7.2694 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 10 -117981.2355 -117981.2350 -117981.3114 0.0019 -5.0701
Dipole moment in unit cell = 0.0000 0.0000 -7.2791 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 11 -117981.2356 -117981.2350 -117981.3112 0.0014 -5.0689
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: 12 -117981.2356 -117981.2351 -117981.3111 0.0005 -5.0696
Dipole moment in unit cell = 0.0000 0.0000 -7.2692 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 13 -117981.2355 -117981.2352 -117981.3113 0.0010 -5.0705
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: 14 -117981.2355 -117981.2353 -117981.3115 0.0003 -5.0704
Dipole moment in unit cell = 0.0000 0.0000 -7.2715 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2353
siesta: Atomic forces (eV/Ang):
1 0.025461 -0.013705 -0.013814
2 0.002069 -0.001359 -0.008471
3 -0.009610 -0.001377 -0.010983
4 0.001211 0.009785 0.004958
5 0.008725 0.000263 -0.010710
6 -0.000361 0.001797 0.002036
7 -0.001198 0.007712 0.030978
8 0.004074 -0.005595 -0.010724
9 -0.032718 -0.013664 -0.017479
10 -0.010861 -0.004745 -0.004972
11 -0.005566 -0.007516 0.004627
12 -0.001616 -0.000047 -0.005742
13 -0.012383 0.008611 -0.003077
14 0.001824 0.010180 -0.012343
15 0.014188 0.007852 -0.001525
16 0.004118 0.007288 -0.024923
17 0.001099 -0.029616 0.001241
18 -0.003103 0.001797 -0.002078
19 -0.002554 -0.012402 -0.023341
20 0.013255 0.009255 0.003498
21 0.006069 -0.016142 -0.017003
22 -0.010146 0.004690 0.004822
23 0.006438 0.015577 -0.007148
24 -0.006334 0.012915 0.121653
25 -0.014812 0.001054 -0.004761
26 -0.020069 -0.008784 0.002876
27 0.016246 0.000751 -0.009743
28 0.018442 0.000785 -0.011487
29 -0.007844 0.011695 0.021555
30 -0.002450 0.002488 -0.002999
31 -0.003856 -0.005494 -0.017934
32 -0.003047 0.002190 -0.023684
33 0.005182 -0.010049 -0.024449
34 0.008098 0.000218 -0.017397
35 0.000162 -0.044031 -0.003891
36 0.006088 0.011317 0.016445
37 -0.000690 0.018057 -0.000732
38 -0.000992 -0.020942 0.009408
39 0.015741 0.000590 0.011021
40 0.009637 -0.003019 -0.000410
41 -0.012211 0.005388 0.011543
42 -0.008963 -0.002399 0.004358
43 0.006410 0.007216 0.002523
44 -0.009616 0.007774 0.012479
45 -0.000238 0.011887 -0.028256
46 0.003401 0.001841 0.014626
47 -0.009726 0.015008 -0.005230
48 -0.008622 0.010916 0.010068
49 -0.000500 -0.017920 0.747038
50 0.003456 -0.009214 0.259693
51 -0.002234 -0.003416 0.120821
52 0.067643 -0.042136 0.410844
53 0.003324 -0.007624 0.111946
54 -0.069553 -0.048318 0.390922
55 -0.056349 0.120789 0.604953
56 0.046322 -0.018769 0.178084
57 0.052645 0.115400 0.545212
58 -0.047731 -0.027401 0.135783
59 -0.002814 0.013380 0.231078
60 -0.002597 0.039614 0.030642
61 -0.013439 0.034449 0.138016
62 -0.005166 -0.067459 -0.046499
63 0.073656 0.009103 0.064550
64 0.023025 0.001938 0.031234
65 -0.051469 0.004361 0.068588
66 -0.009632 0.001292 0.037051
67 -0.001251 -0.045903 -0.094233
68 -0.000967 0.060189 -0.142646
69 -0.056847 -0.064818 -0.109978
70 -0.024145 0.054577 -0.042797
71 0.061787 -0.063415 -0.116746
72 0.027711 0.061663 -0.044350
73 0.001643 0.003896 -0.052647
74 -0.000663 0.014409 -0.019652
75 -0.004632 0.002975 -0.034798
76 -0.000798 0.013651 0.004496
77 0.007427 0.002554 -0.038651
78 0.006337 0.011287 -0.005057
79 0.000236 0.008011 0.024264
80 0.000297 -0.012710 0.012195
81 0.007827 0.014659 -0.009238
82 0.005069 -0.013077 0.013481
83 -0.005306 0.014963 -0.004328
84 -0.003879 -0.015479 0.020875
85 -0.004824 0.035306 0.099951
86 -0.004246 0.038607 0.078977
87 -0.001906 0.034476 0.093251
88 -0.003766 0.042345 0.079696
89 0.004615 0.033760 0.107548
90 0.005031 0.037955 0.084612
91 -0.008383 -0.026047 -0.102622
92 -0.000983 -0.012304 -0.108092
93 0.000341 -0.027329 -0.098928
94 0.001108 -0.009342 -0.104349
95 0.007129 -0.028804 -0.110609
96 -0.000650 -0.007043 -0.104965
97 0.000196 0.023641 0.155667
98 0.001030 0.019686 0.159791
99 0.001280 0.022847 0.152528
100 0.001444 0.020936 0.158686
101 -0.000942 0.021655 0.152166
102 -0.000835 0.020336 0.159203
103 0.002136 -0.015223 0.013194
104 0.002125 -0.020788 0.015279
105 -0.002990 -0.014865 0.014860
106 -0.001347 -0.019137 0.013569
107 0.001248 -0.013822 0.016023
108 0.000405 -0.018343 0.017203
109 0.001524 -0.170340 -0.168318
110 0.000894 -0.169364 -0.172101
111 -0.001528 -0.169372 -0.168644
112 -0.000919 -0.168738 -0.171638
113 -0.001065 -0.168218 -0.168499
114 -0.000903 -0.170570 -0.171174
115 -0.001812 0.067920 -0.202118
116 -0.001775 0.071432 -0.203441
117 0.001015 0.067532 -0.200852
118 -0.000119 0.069675 -0.204394
119 0.000493 0.065679 -0.204696
120 0.000023 0.071038 -0.203217
121 -0.000575 0.067627 -0.342146
122 -0.000426 0.066148 -0.339013
123 0.000024 0.068512 -0.337120
124 0.000271 0.067177 -0.335886
125 0.000414 0.067007 -0.350067
126 0.000358 0.064832 -0.350347
127 -0.000081 -0.029873 -0.205234
128 -0.000023 -0.030577 -0.207462
129 0.000040 -0.030747 -0.210209
130 -0.000042 -0.031048 -0.209644
131 0.000055 -0.028749 -0.196931
132 -0.000003 -0.028958 -0.195852
133 0.005730 0.045691 0.004230
----------------------------------------
Tot 0.005564 -0.046268 -1.186585
----------------------------------------
Max 0.747038
Res 0.098440 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.121653 constrained
Stress-tensor-Voigt (kbar): -19.37 -18.74 -9.02 0.01 -0.48 -0.00
(Free)E + p*V (eV/cell) -117929.3362
Target enthalpy (eV/cell) -117981.3114
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 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.863 -0.033 1.633 1.868 1.670 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.644 1.899 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.751 1.863 -0.033 1.634 1.869 1.670 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.846 -0.028 1.627 1.925 1.656 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.864 -0.033 1.661 1.875 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.769 1.818 -0.023 1.746 1.744 1.741 -0.107 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.040 1.746 1.754 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.793 1.859 -0.040 1.745 1.752 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.756 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.750 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.820 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.748 1.754 1.754 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.794 1.860 -0.041 1.739 1.756 1.748 -0.098 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.102
0.007 0.007 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 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.042 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
59 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
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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
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 0.011 0.232 0.238 0.235
15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.137 0.310 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.302 0.293 1.979 1.968 1.969 1.982 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.337 0.234 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.145 0.329 0.246 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 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
21 11.146 0.329 0.246 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 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.131 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.330 0.250 1.964 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.236
37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.226 0.235
38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.194 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 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 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
43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.232
45 11.187 0.353 0.230 1.975 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.337 0.235 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.236
48 11.185 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 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
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.228 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 0.200 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 2.040 0.505 0.035 0.206 0.231 0.210 0.113 0.073 0.111
0.138 0.103 0.072 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 443 MB
siesta: ==============================
Begin CG move = 72
==============================
outcoor: Atomic coordinates (fractional):
0.46541240 0.42735796 0.38042108 1 1 O
0.48344227 0.91163672 0.37669867 1 2 O
0.98771021 0.16952957 0.37626191 1 3 O
0.98295856 0.67279907 0.37951448 1 4 O
0.64770557 0.16947929 0.37625922 1 5 O
0.65250835 0.67313074 0.37919616 1 6 O
0.81774984 0.42159250 0.37930225 1 7 O
0.81768617 0.92283935 0.37426356 1 8 O
0.17019912 0.42724615 0.38048530 1 9 O
0.15212829 0.91177686 0.37691131 1 10 O
0.31773544 0.15922136 0.37962610 1 11 O
0.31781154 0.64800728 0.38033686 1 12 O
0.65145586 0.33795861 0.36965835 2 13 Zn
0.65259337 0.83677917 0.36594449 2 14 Zn
0.98404492 0.33797533 0.36965757 2 15 Zn
0.98296447 0.83656689 0.36615570 2 16 Zn
0.31767534 0.30860160 0.36167236 2 17 Zn
0.31765429 0.82842888 0.36803701 2 18 Zn
0.48461010 0.07873679 0.36766234 2 19 Zn
0.50624625 0.59724843 0.36076047 2 20 Zn
0.15076623 0.07860405 0.36761963 2 21 Zn
0.12905486 0.59732664 0.36090734 2 22 Zn
0.81766172 0.09004463 0.36587833 2 23 Zn
0.81778409 0.58810783 0.36908014 2 24 Zn
0.64775977 0.33609321 0.32575420 1 25 O
0.65284142 0.83018452 0.32246847 1 26 O
0.98777522 0.33617610 0.32581125 1 27 O
0.98261367 0.83024416 0.32274664 1 28 O
0.31766488 0.32964826 0.32149473 1 29 O
0.31769011 0.82919152 0.32472177 1 30 O
0.48430957 0.08232775 0.32316540 1 31 O
0.48431273 0.58401062 0.32064717 1 32 O
0.15117911 0.08223592 0.32324155 1 33 O
0.15064117 0.58415751 0.32075002 1 34 O
0.81768138 0.08958382 0.32234892 1 35 O
0.81741154 0.58058181 0.32430937 1 36 O
0.81775813 0.41259540 0.31104123 2 37 Zn
0.81778987 0.92095311 0.30964911 2 38 Zn
0.14955871 0.41325211 0.30886569 2 39 Zn
0.15091549 0.91358389 0.30982780 2 40 Zn
0.48577853 0.41310477 0.30887120 2 41 Zn
0.48439800 0.91368022 0.30979051 2 42 Zn
0.64873411 0.17091065 0.30935817 2 43 Zn
0.65939081 0.66437181 0.30764387 2 44 Zn
0.31769432 0.16035997 0.30783114 2 45 Zn
0.31743606 0.67053173 0.30737511 2 46 Zn
0.98678702 0.17090754 0.30945836 2 47 Zn
0.97603230 0.66460401 0.30785055 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
0.31768542 0.49980308 0.39197948 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 -7.2562 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2339 -117981.2318 -117981.3079 0.0143 -5.0672
Dipole moment in unit cell = 0.0000 0.0000 -7.6896 D
Electric field for dipole correction = 0.000000 0.000000 0.002125 Ry/Bohr/e
siesta: 2 -117981.4587 -117981.2165 -117981.2932 0.8986 -4.9685
Dipole moment in unit cell = 0.0000 0.0000 -7.2696 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 3 -117981.2337 -117981.2317 -117981.2959 0.0137 -5.0673
Dipole moment in unit cell = 0.0000 0.0000 -7.2793 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 4 -117981.2338 -117981.2315 -117981.3075 0.0130 -5.0678
Dipole moment in unit cell = 0.0000 0.0000 -7.2516 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 5 -117981.2334 -117981.2318 -117981.3074 0.0112 -5.0724
Dipole moment in unit cell = 0.0000 0.0000 -7.2478 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 6 -117981.2333 -117981.2320 -117981.3080 0.0104 -5.0731
Dipole moment in unit cell = 0.0000 0.0000 -7.2785 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117981.2334 -117981.2319 -117981.3081 0.0062 -5.0708
Dipole moment in unit cell = 0.0000 0.0000 -7.2547 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 8 -117981.2329 -117981.2324 -117981.3081 0.0035 -5.0726
Dipole moment in unit cell = 0.0000 0.0000 -7.2613 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 9 -117981.2329 -117981.2324 -117981.3088 0.0028 -5.0716
Dipole moment in unit cell = 0.0000 0.0000 -7.2756 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 10 -117981.2331 -117981.2324 -117981.3088 0.0033 -5.0699
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: 11 -117981.2332 -117981.2324 -117981.3083 0.0020 -5.0691
Dipole moment in unit cell = 0.0000 0.0000 -7.2786 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 12 -117981.2331 -117981.2325 -117981.3083 0.0008 -5.0697
Dipole moment in unit cell = 0.0000 0.0000 -7.2685 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 13 -117981.2330 -117981.2326 -117981.3085 0.0014 -5.0711
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: 14 -117981.2329 -117981.2326 -117981.3087 0.0005 -5.0706
Dipole moment in unit cell = 0.0000 0.0000 -7.2693 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 15 -117981.2329 -117981.2327 -117981.3087 0.0004 -5.0706
Dipole moment in unit cell = 0.0000 0.0000 -7.2695 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2327
siesta: Atomic forces (eV/Ang):
1 0.071693 -0.051978 -0.021765
2 0.017898 0.016337 -0.010160
3 -0.019821 -0.002434 0.003151
4 -0.014674 0.019199 0.013191
5 0.019494 0.013781 0.009777
6 0.007736 -0.006162 0.014215
7 -0.003463 0.015784 0.033522
8 0.002910 -0.009584 -0.005468
9 -0.111004 -0.065263 -0.036244
10 -0.026017 -0.009854 -0.008906
11 -0.011477 0.020115 0.006042
12 -0.004857 -0.176401 0.040213
13 -0.037744 0.010530 0.013924
14 0.004784 0.009148 -0.040508
15 0.026048 0.012376 0.023250
16 -0.001344 0.015051 -0.026397
17 0.005235 -0.056204 -0.082667
18 -0.002788 0.006779 -0.009199
19 -0.003111 -0.039359 -0.051513
20 -0.019833 0.023113 0.016289
21 0.009875 0.000604 -0.019095
22 0.016107 0.014960 0.005085
23 0.013897 0.017387 -0.052610
24 -0.006168 -0.001235 0.123118
25 -0.013993 0.009369 -0.007557
26 -0.055109 -0.045063 0.034147
27 0.011641 0.011801 -0.020893
28 0.057039 -0.033927 0.003391
29 -0.006775 0.047119 0.034271
30 -0.002625 0.006112 -0.021367
31 0.020068 -0.009953 0.005774
32 0.027498 -0.007549 -0.060619
33 -0.015091 -0.014674 -0.003256
34 0.015203 -0.027283 -0.029343
35 -0.001597 -0.143504 -0.032159
36 0.021655 0.000592 0.033715
37 -0.005765 0.021469 -0.053268
38 0.004412 0.007474 0.019447
39 0.027194 0.011696 0.019847
40 0.025608 -0.007075 0.005039
41 -0.013809 0.026848 0.019575
42 -0.028843 -0.011818 0.016451
43 0.040538 0.010884 0.014386
44 -0.019623 0.000508 0.039600
45 0.002436 0.008168 -0.030601
46 0.021760 -0.012277 0.038123
47 -0.044888 0.014677 0.000429
48 -0.020924 0.001405 0.004209
49 -0.000131 -0.019557 0.767114
50 0.003432 0.000129 0.252552
51 0.002234 -0.004240 0.126607
52 0.069781 -0.042838 0.401854
53 -0.000988 -0.009034 0.117708
54 -0.071961 -0.048736 0.377848
55 -0.060896 0.119141 0.599771
56 0.041790 -0.017172 0.169080
57 0.057494 0.114447 0.543598
58 -0.046891 -0.024654 0.138309
59 -0.002916 0.018068 0.206586
60 -0.002466 0.040753 0.021144
61 -0.012777 0.035936 0.137849
62 -0.002634 -0.074044 -0.041212
63 0.075472 0.007755 0.062204
64 0.024695 0.002063 0.031580
65 -0.053924 0.003146 0.066529
66 -0.014275 0.002931 0.037683
67 -0.001257 -0.044173 -0.098216
68 -0.001114 0.061512 -0.145663
69 -0.065602 -0.061449 -0.106912
70 -0.025128 0.052077 -0.041590
71 0.070356 -0.059353 -0.113341
72 0.028848 0.061467 -0.043493
73 0.001512 0.004183 -0.052702
74 -0.001076 0.015261 -0.021817
75 -0.005102 0.002974 -0.034098
76 -0.001326 0.013623 0.005229
77 0.008043 0.002520 -0.038084
78 0.007085 0.011084 -0.004888
79 0.000229 0.007750 0.025124
80 0.000430 -0.012705 0.012519
81 0.009081 0.014174 -0.010510
82 0.005187 -0.012436 0.012959
83 -0.006548 0.014444 -0.005488
84 -0.004096 -0.015232 0.021033
85 -0.005074 0.035894 0.099976
86 -0.004930 0.038350 0.079693
87 -0.001979 0.034540 0.092527
88 -0.003961 0.042246 0.079292
89 0.004929 0.034330 0.107423
90 0.005903 0.037569 0.084680
91 -0.009055 -0.026085 -0.102788
92 -0.001335 -0.012572 -0.108239
93 0.000392 -0.026969 -0.097648
94 0.001321 -0.009471 -0.104336
95 0.007739 -0.029015 -0.110809
96 -0.000512 -0.007269 -0.105211
97 0.000239 0.023626 0.155924
98 0.001076 0.019729 0.159881
99 0.001382 0.022705 0.152496
100 0.001636 0.021017 0.158486
101 -0.001048 0.021516 0.152169
102 -0.001071 0.020427 0.159065
103 0.002104 -0.015303 0.012923
104 0.002085 -0.020758 0.015260
105 -0.003117 -0.014885 0.014877
106 -0.001398 -0.019095 0.013720
107 0.001386 -0.013846 0.015954
108 0.000486 -0.018284 0.017260
109 0.001615 -0.170317 -0.168434
110 0.000978 -0.169350 -0.172151
111 -0.001636 -0.169371 -0.168746
112 -0.001036 -0.168740 -0.171649
113 -0.001045 -0.168215 -0.168555
114 -0.000870 -0.170632 -0.171026
115 -0.001897 0.068002 -0.202055
116 -0.001820 0.071338 -0.203419
117 0.001128 0.067613 -0.200810
118 -0.000047 0.069593 -0.204425
119 0.000468 0.065778 -0.204781
120 -0.000004 0.070987 -0.203304
121 -0.000608 0.067625 -0.342044
122 -0.000459 0.066200 -0.338931
123 0.000013 0.068502 -0.337041
124 0.000261 0.067224 -0.335820
125 0.000446 0.066998 -0.349961
126 0.000411 0.064871 -0.350276
127 -0.000082 -0.029887 -0.205341
128 -0.000027 -0.030585 -0.207569
129 0.000039 -0.030768 -0.210320
130 -0.000043 -0.031064 -0.209752
131 0.000057 -0.028765 -0.197038
132 0.000002 -0.028968 -0.195961
133 0.045371 0.309226 0.015255
----------------------------------------
Tot 0.042358 -0.132799 -1.218129
----------------------------------------
Max 0.767114
Res 0.101250 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.309226 constrained
Stress-tensor-Voigt (kbar): -19.46 -18.69 -8.98 0.02 -0.51 -0.02
(Free)E + p*V (eV/cell) -117929.3265
Target enthalpy (eV/cell) -117981.3088
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 1.738 1.744 1.738 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.904 1.622 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.863 -0.033 1.634 1.868 1.670 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.899 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.753 1.862 -0.033 1.634 1.871 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.846 -0.028 1.627 1.925 1.656 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.846 -0.025 1.635 1.889 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.763 1.816 -0.021 1.738 1.744 1.739 -0.096 -0.084 -0.103
0.007 0.004 0.004 0.006 0.008
10 6.747 1.847 -0.027 1.662 1.903 1.623 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.864 -0.033 1.661 1.875 1.632 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.765 1.817 -0.022 1.739 1.745 1.741 -0.105 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.040 1.746 1.754 1.748 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.761 1.739 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.793 1.859 -0.040 1.746 1.753 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.830 1.859 -0.046 1.783 1.746 1.771 -0.110 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.757 1.739 1.754 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
32 6.820 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
34 6.820 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.799 1.860 -0.042 1.749 1.752 1.753 -0.100 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.792 1.861 -0.041 1.737 1.756 1.747 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101
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 6.828 1.854 -0.042 1.771 1.759 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 1.752 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 1.772 1.759 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 6.811 1.856 -0.041 1.756 1.756 1.760 -0.101 -0.107 -0.101
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 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
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 6.824 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 1.768 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.137 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
16 11.137 0.310 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.293 1.979 1.968 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.199
18 11.144 0.336 0.235 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.243
19 11.145 0.329 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 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.145 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
22 11.152 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
23 11.130 0.319 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.230
24 11.162 0.332 0.249 1.964 1.975 1.969 1.978 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.234 0.235
37 11.208 0.398 0.206 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.224 0.229
39 11.171 0.339 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.194 0.381 0.213 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.193 0.379 0.214 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.199 0.388 0.210 1.974 1.978 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.185 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.232
45 11.186 0.350 0.232 1.975 1.979 1.973 1.977 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.230
47 11.198 0.386 0.211 1.974 1.978 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 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
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.231 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.006 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 0.228 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 0.200 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 2.042 0.505 0.035 0.206 0.232 0.209 0.114 0.073 0.110
0.138 0.102 0.072 0.106 0.141
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 446 MB
siesta: ==============================
Begin CG move = 73
==============================
outcoor: Atomic coordinates (fractional):
0.46546504 0.42716950 0.38043217 1 1 O
0.48352169 0.91165909 0.37670036 1 2 O
0.98750884 0.16948995 0.37629412 1 3 O
0.98278178 0.67271659 0.37950861 1 4 O
0.64787651 0.16949970 0.37630223 1 5 O
0.65261850 0.67295971 0.37922920 1 6 O
0.81771805 0.42168817 0.37919703 1 7 O
0.81762077 0.92280912 0.37429777 1 8 O
0.17013443 0.42706275 0.38048847 1 9 O
0.15211268 0.91174825 0.37688133 1 10 O
0.31777311 0.15947210 0.37956570 1 11 O
0.31779197 0.64754969 0.38037291 1 12 O
0.65130577 0.33797046 0.36969247 2 13 Zn
0.65262651 0.83667085 0.36593779 2 14 Zn
0.98413432 0.33797877 0.36969856 2 15 Zn
0.98288649 0.83655935 0.36621061 2 16 Zn
0.31769256 0.30869130 0.36157179 2 17 Zn
0.31769482 0.82847539 0.36801264 2 18 Zn
0.48468702 0.07870467 0.36763787 2 19 Zn
0.50618155 0.59725783 0.36078825 2 20 Zn
0.15075012 0.07867634 0.36764035 2 21 Zn
0.12910071 0.59732025 0.36092255 2 22 Zn
0.81765724 0.08996353 0.36580115 2 23 Zn
0.81776036 0.58808154 0.36887016 2 24 Zn
0.64790284 0.33607563 0.32573962 1 25 O
0.65257706 0.82983064 0.32254790 1 26 O
0.98759286 0.33614684 0.32578087 1 27 O
0.98293003 0.82984612 0.32280882 1 28 O
0.31773705 0.32985708 0.32144406 1 29 O
0.31770043 0.82911783 0.32469057 1 30 O
0.48455283 0.08231955 0.32322285 1 31 O
0.48456718 0.58390056 0.32062879 1 32 O
0.15095613 0.08226217 0.32329655 1 33 O
0.15079765 0.58385967 0.32075912 1 34 O
0.81766181 0.08873105 0.32228543 1 35 O
0.81758408 0.58041444 0.32428211 1 36 O
0.81774858 0.41255448 0.31092770 2 37 Zn
0.81783871 0.92062661 0.30966093 2 38 Zn
0.14950398 0.41318760 0.30886565 2 39 Zn
0.15094099 0.91358690 0.30984596 2 40 Zn
0.48590067 0.41314612 0.30886885 2 41 Zn
0.48435991 0.91364449 0.30981529 2 42 Zn
0.64907232 0.17090195 0.30937505 2 43 Zn
0.65939807 0.66425312 0.30766344 2 44 Zn
0.31769451 0.16028733 0.30788500 2 45 Zn
0.31757632 0.67037506 0.30739702 2 46 Zn
0.98643233 0.17088102 0.30946134 2 47 Zn
0.97616896 0.66441184 0.30783344 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
0.31778443 0.50008905 0.39202798 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 -7.2727 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2366 -117981.2359 -117981.3120 0.0199 -5.0735
Dipole moment in unit cell = 0.0000 0.0000 -7.1273 D
Electric field for dipole correction = 0.000000 0.000000 0.001970 Ry/Bohr/e
siesta: 2 -117981.3351 -117981.2292 -117981.3053 0.3119 -5.0230
Dipole moment in unit cell = 0.0000 0.0000 -7.2640 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 3 -117981.2357 -117981.2359 -117981.3230 0.0186 -5.0725
Dipole moment in unit cell = 0.0000 0.0000 -7.2643 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 4 -117981.2355 -117981.2358 -117981.3122 0.0179 -5.0716
Dipole moment in unit cell = 0.0000 0.0000 -7.3100 D
Electric field for dipole correction = 0.000000 0.000000 0.002021 Ry/Bohr/e
siesta: 5 -117981.2358 -117981.2351 -117981.3116 0.0127 -5.0650
Dipole moment in unit cell = 0.0000 0.0000 -7.3114 D
Electric field for dipole correction = 0.000000 0.000000 0.002021 Ry/Bohr/e
siesta: 6 -117981.2360 -117981.2351 -117981.3108 0.0095 -5.0648
Dipole moment in unit cell = 0.0000 0.0000 -7.2815 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 7 -117981.2359 -117981.2351 -117981.3107 0.0043 -5.0671
Dipole moment in unit cell = 0.0000 0.0000 -7.2765 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 8 -117981.2359 -117981.2350 -117981.3111 0.0020 -5.0686
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: 9 -117981.2359 -117981.2351 -117981.3110 0.0030 -5.0694
Dipole moment in unit cell = 0.0000 0.0000 -7.2621 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 10 -117981.2357 -117981.2352 -117981.3112 0.0009 -5.0710
Dipole moment in unit cell = 0.0000 0.0000 -7.2668 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 11 -117981.2356 -117981.2352 -117981.3113 0.0009 -5.0703
Dipole moment in unit cell = 0.0000 0.0000 -7.2708 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 12 -117981.2356 -117981.2352 -117981.3113 0.0007 -5.0699
Dipole moment in unit cell = 0.0000 0.0000 -7.2760 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 13 -117981.2355 -117981.2352 -117981.3113 0.0009 -5.0693
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: 14 -117981.2355 -117981.2353 -117981.3113 0.0007 -5.0699
Dipole moment in unit cell = 0.0000 0.0000 -7.2700 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 15 -117981.2355 -117981.2353 -117981.3114 0.0003 -5.0703
Dipole moment in unit cell = 0.0000 0.0000 -7.2712 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2353
siesta: Atomic forces (eV/Ang):
1 0.032783 -0.020740 -0.014720
2 0.004336 0.001588 -0.009301
3 -0.012124 -0.002053 -0.008065
4 -0.000817 0.011757 0.006951
5 0.011347 0.002382 -0.006278
6 0.000134 0.000600 0.005351
7 -0.001557 0.008268 0.031877
8 0.003630 -0.005685 -0.009150
9 -0.044635 -0.023006 -0.020252
10 -0.012739 -0.005841 -0.007368
11 -0.006974 -0.002568 0.004049
12 -0.001842 -0.029905 0.001075
13 -0.015151 0.009206 -0.000115
14 0.002968 0.009939 -0.017353
15 0.015676 0.008441 0.003406
16 0.002973 0.008234 -0.026008
17 0.001865 -0.034931 -0.010188
18 -0.002653 0.002393 -0.002634
19 -0.003224 -0.017235 -0.028119
20 0.006867 0.011772 0.007314
21 0.007339 -0.015355 -0.016690
22 -0.005746 0.006735 0.005132
23 0.007722 0.016717 -0.015833
24 -0.008416 0.009896 0.110612
25 -0.014977 0.001973 -0.005573
26 -0.027628 -0.014825 0.009380
27 0.015621 0.002369 -0.011996
28 0.026104 -0.005141 -0.008077
29 -0.007647 0.017578 0.023295
30 -0.002573 0.002787 -0.005955
31 -0.000010 -0.006268 -0.013347
32 0.002204 0.001143 -0.030411
33 0.001693 -0.010810 -0.020316
34 0.009948 -0.004480 -0.019471
35 0.000089 -0.062500 -0.009547
36 0.009182 0.009397 0.020665
37 -0.001378 0.018700 -0.002770
38 -0.000247 -0.011673 0.011320
39 0.017373 0.002698 0.012830
40 0.011542 -0.003055 -0.000029
41 -0.013675 0.007967 0.013036
42 -0.011983 -0.003072 0.006196
43 0.010728 0.009077 0.005255
44 -0.011758 0.008698 0.015649
45 -0.000503 0.011346 -0.028996
46 0.005901 0.000235 0.018550
47 -0.019144 0.013740 -0.002041
48 -0.012144 0.011749 0.009839
49 -0.000362 -0.018334 0.751126
50 0.003425 -0.006856 0.258637
51 -0.001268 -0.003953 0.121622
52 0.068122 -0.042270 0.409415
53 0.002436 -0.008295 0.112777
54 -0.070070 -0.048367 0.388874
55 -0.057384 0.120144 0.604376
56 0.045677 -0.018230 0.176322
57 0.053768 0.114927 0.545339
58 -0.047957 -0.026583 0.136218
59 -0.002829 0.014253 0.227397
60 -0.002617 0.040447 0.028927
61 -0.013346 0.034814 0.137710
62 -0.004801 -0.068517 -0.045780
63 0.073975 0.008978 0.064191
64 0.023280 0.001842 0.031350
65 -0.051882 0.004226 0.068246
66 -0.010275 0.001364 0.037279
67 -0.001249 -0.045396 -0.095051
68 -0.001000 0.060301 -0.143230
69 -0.058188 -0.064248 -0.109729
70 -0.024227 0.054043 -0.042506
71 0.063093 -0.062731 -0.116382
72 0.027836 0.061462 -0.044029
73 0.001637 0.003921 -0.052702
74 -0.000702 0.014631 -0.019921
75 -0.004717 0.002936 -0.034717
76 -0.000764 0.013674 0.004539
77 0.007526 0.002516 -0.038564
78 0.006369 0.011293 -0.005100
79 0.000226 0.007940 0.024321
80 0.000311 -0.012686 0.012264
81 0.007927 0.014617 -0.009400
82 0.004991 -0.013051 0.013495
83 -0.005414 0.014912 -0.004454
84 -0.003783 -0.015516 0.020981
85 -0.004805 0.035422 0.099972
86 -0.004339 0.038582 0.079067
87 -0.001916 0.034472 0.093155
88 -0.003804 0.042310 0.079691
89 0.004609 0.033867 0.107552
90 0.005153 0.037909 0.084599
91 -0.008487 -0.026090 -0.102612
92 -0.001054 -0.012313 -0.108136
93 0.000346 -0.027289 -0.098707
94 0.001138 -0.009332 -0.104377
95 0.007227 -0.028896 -0.110610
96 -0.000609 -0.007057 -0.105018
97 0.000204 0.023658 0.155687
98 0.001035 0.019696 0.159814
99 0.001267 0.022848 0.152537
100 0.001444 0.020924 0.158697
101 -0.000921 0.021666 0.152162
102 -0.000857 0.020331 0.159212
103 0.002120 -0.015233 0.013163
104 0.002130 -0.020813 0.015291
105 -0.002999 -0.014853 0.014898
106 -0.001368 -0.019156 0.013598
107 0.001259 -0.013814 0.016043
108 0.000415 -0.018351 0.017209
109 0.001541 -0.170340 -0.168304
110 0.000906 -0.169371 -0.172114
111 -0.001545 -0.169382 -0.168636
112 -0.000940 -0.168751 -0.171649
113 -0.001063 -0.168227 -0.168509
114 -0.000898 -0.170596 -0.171180
115 -0.001826 0.067941 -0.202105
116 -0.001777 0.071429 -0.203421
117 0.001040 0.067553 -0.200843
118 -0.000109 0.069674 -0.204387
119 0.000485 0.065699 -0.204696
120 0.000017 0.071047 -0.203211
121 -0.000577 0.067631 -0.342114
122 -0.000433 0.066158 -0.338984
123 0.000023 0.068517 -0.337086
124 0.000273 0.067192 -0.335852
125 0.000418 0.067021 -0.350026
126 0.000369 0.064840 -0.350323
127 -0.000082 -0.029881 -0.205280
128 -0.000026 -0.030581 -0.207507
129 0.000039 -0.030759 -0.210255
130 -0.000043 -0.031054 -0.209688
131 0.000057 -0.028758 -0.196977
132 0.000000 -0.028962 -0.195897
133 0.011936 0.091161 0.005696
----------------------------------------
Tot 0.001217 -0.055862 -1.185442
----------------------------------------
Max 0.751126
Res 0.098610 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.110612 constrained
Stress-tensor-Voigt (kbar): -19.38 -18.73 -9.00 0.01 -0.48 -0.01
(Free)E + p*V (eV/cell) -117929.3522
Target enthalpy (eV/cell) -117981.3114
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 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.863 -0.033 1.633 1.868 1.670 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.644 1.899 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.752 1.863 -0.033 1.634 1.869 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.846 -0.028 1.627 1.925 1.656 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.738 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.864 -0.033 1.661 1.875 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.768 1.817 -0.023 1.745 1.744 1.741 -0.106 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.040 1.746 1.754 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.793 1.859 -0.040 1.746 1.752 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.756 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.747 1.750 1.740 -0.099 -0.106 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.820 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.748 1.753 1.754 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.793 1.860 -0.041 1.739 1.756 1.748 -0.098 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.104 -0.102
0.007 0.007 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 6.828 1.854 -0.042 1.771 1.759 1.768 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
52 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
53 6.829 1.854 -0.042 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.825 1.856 -0.043 1.767 1.759 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 1.768 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 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.137 0.310 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.302 0.293 1.979 1.968 1.969 1.982 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.337 0.234 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.145 0.329 0.246 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 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.145 0.329 0.246 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 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.331 0.249 1.964 1.974 1.969 1.977 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.235 0.236
37 11.207 0.396 0.207 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.180 0.367 0.218 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.194 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 11.170 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 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
43 11.200 0.389 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.232
45 11.187 0.353 0.231 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.337 0.235 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.236
48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 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 0.232
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.230 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.228 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 0.200 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 2.040 0.505 0.035 0.206 0.231 0.209 0.113 0.073 0.111
0.138 0.103 0.072 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 28. Mean atomic displacement = 0.0039
* Maximum dynamic memory allocated = 448 MB
siesta: ==============================
Begin CG move = 74
==============================
outcoor: Atomic coordinates (fractional):
0.46563459 0.42719882 0.38040466 1 1 O
0.48348864 0.91165076 0.37668704 1 2 O
0.98758542 0.16950891 0.37625903 1 3 O
0.98291191 0.67284492 0.37952209 1 4 O
0.64781825 0.16949728 0.37626118 1 5 O
0.65253502 0.67309399 0.37921082 1 6 O
0.81773242 0.42166075 0.37931880 1 7 O
0.81769408 0.92280075 0.37425975 1 8 O
0.16989823 0.42707564 0.38045987 1 9 O
0.15204309 0.91173778 0.37689476 1 10 O
0.31769962 0.15926587 0.37961718 1 11 O
0.31779517 0.64773428 0.38034669 1 12 O
0.65132370 0.33801243 0.36966620 2 13 Zn
0.65262014 0.83680889 0.36592049 2 14 Zn
0.98416622 0.33802294 0.36967158 2 15 Zn
0.98296523 0.83661077 0.36613495 2 16 Zn
0.31769131 0.30842896 0.36163563 2 17 Zn
0.31764681 0.82845304 0.36802789 2 18 Zn
0.48460748 0.07863371 0.36762026 2 19 Zn
0.50627505 0.59731589 0.36077643 2 20 Zn
0.15080943 0.07853586 0.36760291 2 21 Zn
0.12902882 0.59736249 0.36091754 2 22 Zn
0.81771011 0.09011831 0.36583979 2 23 Zn
0.81772466 0.58815653 0.36917391 2 24 Zn
0.64769742 0.33610003 0.32574358 1 25 O
0.65260261 0.83001941 0.32249920 1 26 O
0.98783249 0.33618238 0.32578863 1 27 O
0.98285489 0.83012239 0.32275077 1 28 O
0.31763284 0.32979464 0.32151297 1 29 O
0.31767606 0.82918970 0.32470676 1 30 O
0.48436650 0.08229108 0.32316161 1 31 O
0.48438646 0.58399117 0.32060356 1 32 O
0.15113771 0.08218214 0.32322818 1 33 O
0.15074152 0.58406289 0.32072698 1 34 O
0.81767736 0.08903752 0.32232170 1 35 O
0.81751074 0.58059469 0.32432970 1 36 O
0.81774707 0.41268948 0.31101105 2 37 Zn
0.81779974 0.92081190 0.30966651 2 38 Zn
0.14965710 0.41325195 0.30888226 2 39 Zn
0.15099535 0.91356766 0.30983202 2 40 Zn
0.48571961 0.41315863 0.30888750 2 41 Zn
0.48431236 0.91365482 0.30980433 2 42 Zn
0.64888203 0.17095893 0.30936892 2 43 Zn
0.65931724 0.66439222 0.30766868 2 44 Zn
0.31769115 0.16040585 0.30780628 2 45 Zn
0.31750670 0.67049632 0.30740422 2 46 Zn
0.98658136 0.17097750 0.30945642 2 47 Zn
0.97598658 0.66462412 0.30785926 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
0.31778502 0.50037546 0.39199820 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 -7.1821 D
Electric field for dipole correction = 0.000000 0.000000 0.001985 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2382 -117981.2317 -117981.3078 0.0144 -5.0713
Dipole moment in unit cell = 0.0000 0.0000 -9.6963 D
Electric field for dipole correction = 0.000000 0.000000 0.002680 Ry/Bohr/e
siesta: 2 -117981.6446 -117981.1765 -117981.2543 0.4017 -4.7037
Dipole moment in unit cell = 0.0000 0.0000 -7.3308 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: 3 -117981.2399 -117981.2303 -117981.2901 0.0134 -5.0586
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: 4 -117981.2392 -117981.2307 -117981.3050 0.0135 -5.0615
Dipole moment in unit cell = 0.0000 0.0000 -7.2638 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 5 -117981.2385 -117981.2316 -117981.3065 0.0121 -5.0678
Dipole moment in unit cell = 0.0000 0.0000 -7.2340 D
Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e
siesta: 6 -117981.2382 -117981.2324 -117981.3079 0.0114 -5.0718
Dipole moment in unit cell = 0.0000 0.0000 -7.2418 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 7 -117981.2379 -117981.2352 -117981.3115 0.0051 -5.0749
Dipole moment in unit cell = 0.0000 0.0000 -7.2415 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 8 -117981.2376 -117981.2367 -117981.3130 0.0042 -5.0751
Dipole moment in unit cell = 0.0000 0.0000 -7.2625 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 9 -117981.2377 -117981.2370 -117981.3137 0.0014 -5.0729
Dipole moment in unit cell = 0.0000 0.0000 -7.2644 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 10 -117981.2377 -117981.2371 -117981.3133 0.0014 -5.0721
Dipole moment in unit cell = 0.0000 0.0000 -7.2819 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 11 -117981.2379 -117981.2373 -117981.3135 0.0010 -5.0687
Dipole moment in unit cell = 0.0000 0.0000 -7.2746 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 12 -117981.2380 -117981.2375 -117981.3133 0.0012 -5.0691
Dipole moment in unit cell = 0.0000 0.0000 -7.2740 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 13 -117981.2380 -117981.2375 -117981.3133 0.0013 -5.0690
Dipole moment in unit cell = 0.0000 0.0000 -7.2642 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 14 -117981.2380 -117981.2377 -117981.3135 0.0004 -5.0696
Dipole moment in unit cell = 0.0000 0.0000 -7.2614 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2378
siesta: Atomic forces (eV/Ang):
1 -0.028792 0.008220 0.004427
2 0.005194 -0.001462 -0.006762
3 0.003261 -0.001422 -0.001880
4 0.001837 0.021928 0.015135
5 0.001298 0.004848 0.000738
6 -0.012228 0.015138 0.021218
7 -0.001802 -0.009792 0.030578
8 0.002312 0.005648 -0.007381
9 0.029350 0.013601 0.002281
10 -0.006240 -0.013004 -0.005214
11 -0.000039 -0.008009 0.010365
12 -0.001751 -0.023493 0.004268
13 -0.004979 0.006725 0.014126
14 0.003902 -0.002603 -0.023347
15 0.000055 0.007683 0.018891
16 -0.009860 0.005208 -0.025078
17 0.001277 -0.001969 -0.031224
18 -0.000909 0.013136 -0.008618
19 0.005921 0.006801 -0.029292
20 -0.012001 -0.004310 -0.020855
21 -0.006166 0.031083 -0.013676
22 -0.002841 -0.004831 -0.020541
23 -0.001526 -0.003087 -0.037645
24 0.010748 -0.019268 0.128276
25 0.000431 0.008340 -0.004355
26 -0.031842 -0.023069 0.024723
27 -0.005858 0.009113 -0.011978
28 0.033322 -0.019497 0.001694
29 0.003946 0.020979 0.012214
30 -0.000494 0.000787 -0.005709
31 0.011785 0.001144 0.000050
32 0.021542 -0.001749 -0.017128
33 -0.012956 0.000133 -0.006296
34 0.002420 -0.010819 -0.004578
35 -0.002741 -0.077860 -0.024558
36 0.005424 0.002349 0.033189
37 -0.002450 -0.004695 -0.042031
38 0.002822 -0.012358 0.004045
39 0.007987 0.015627 -0.004979
40 0.014058 -0.000028 -0.005035
41 -0.008437 0.008680 -0.005377
42 -0.012746 -0.005627 0.004240
43 0.034480 -0.005113 0.009441
44 0.008043 -0.011820 0.023089
45 -0.001197 0.005526 -0.018644
46 0.009216 -0.009306 0.005858
47 -0.028583 -0.006830 0.001906
48 -0.004212 -0.011930 -0.002758
49 -0.000589 -0.020089 0.762800
50 0.002937 -0.003064 0.257642
51 0.002182 -0.006755 0.128107
52 0.070241 -0.041688 0.401403
53 -0.000895 -0.011407 0.120817
54 -0.072011 -0.047612 0.382016
55 -0.059482 0.119883 0.602677
56 0.043727 -0.017090 0.174644
57 0.055576 0.114975 0.543609
58 -0.047890 -0.024728 0.139530
59 -0.002526 0.019050 0.203051
60 -0.002134 0.041876 0.028044
61 -0.013179 0.033983 0.138694
62 -0.003436 -0.070591 -0.039865
63 0.077827 0.005955 0.062800
64 0.023572 0.003245 0.034315
65 -0.055991 0.001164 0.067367
66 -0.012560 0.003457 0.041478
67 -0.001597 -0.040025 -0.098567
68 -0.001175 0.058569 -0.143999
69 -0.062306 -0.060630 -0.106108
70 -0.025128 0.051509 -0.040440
71 0.067508 -0.059263 -0.112743
72 0.028962 0.060305 -0.042368
73 0.001556 0.004369 -0.053093
74 -0.000995 0.014799 -0.022380
75 -0.005314 0.003433 -0.033871
76 -0.000995 0.013330 0.003565
77 0.008213 0.003050 -0.037793
78 0.006730 0.010915 -0.006483
79 0.000300 0.006967 0.024524
80 0.000433 -0.012140 0.011264
81 0.008625 0.013950 -0.010719
82 0.005181 -0.012188 0.012061
83 -0.006190 0.014286 -0.005669
84 -0.004071 -0.014892 0.019974
85 -0.005257 0.035920 0.100083
86 -0.004638 0.038267 0.080288
87 -0.001946 0.034767 0.092236
88 -0.003930 0.042108 0.080396
89 0.005082 0.034350 0.107612
90 0.005590 0.037542 0.085438
91 -0.008946 -0.025647 -0.102225
92 -0.001232 -0.013079 -0.107854
93 0.000381 -0.026787 -0.097641
94 0.001263 -0.009705 -0.103907
95 0.007641 -0.028545 -0.110305
96 -0.000552 -0.007767 -0.104813
97 0.000231 0.023592 0.155873
98 0.001071 0.019741 0.159567
99 0.001391 0.022720 0.152479
100 0.001554 0.021021 0.158271
101 -0.001069 0.021543 0.152142
102 -0.000979 0.020426 0.158841
103 0.002104 -0.015361 0.012831
104 0.002118 -0.020697 0.015101
105 -0.003097 -0.014953 0.014709
106 -0.001394 -0.018984 0.013576
107 0.001364 -0.013934 0.015826
108 0.000463 -0.018170 0.017152
109 0.001612 -0.170377 -0.168479
110 0.000949 -0.169338 -0.172038
111 -0.001628 -0.169422 -0.168796
112 -0.000999 -0.168721 -0.171543
113 -0.001052 -0.168288 -0.168564
114 -0.000880 -0.170596 -0.170996
115 -0.001876 0.068043 -0.202079
116 -0.001825 0.071319 -0.203399
117 0.001100 0.067651 -0.200833
118 -0.000048 0.069573 -0.204394
119 0.000472 0.065826 -0.204787
120 0.000007 0.070943 -0.203247
121 -0.000601 0.067659 -0.341796
122 -0.000456 0.066257 -0.338711
123 0.000019 0.068544 -0.336782
124 0.000267 0.067285 -0.335591
125 0.000445 0.067042 -0.349714
126 0.000394 0.064933 -0.350055
127 -0.000084 -0.029933 -0.205639
128 -0.000027 -0.030625 -0.207871
129 0.000040 -0.030813 -0.210616
130 -0.000043 -0.031103 -0.210054
131 0.000058 -0.028810 -0.197336
132 0.000001 -0.029007 -0.196261
133 0.004205 0.010260 -0.022153
----------------------------------------
Tot 0.042353 -0.157672 -1.203956
----------------------------------------
Max 0.762800
Res 0.098562 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.128276 constrained
Stress-tensor-Voigt (kbar): -19.37 -18.76 -8.95 0.01 -0.46 -0.01
(Free)E + p*V (eV/cell) -117929.3867
Target enthalpy (eV/cell) -117981.3138
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.816 -0.021 1.737 1.744 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.863 -0.033 1.634 1.869 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.899 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.753 1.862 -0.033 1.634 1.871 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.759 1.846 -0.028 1.626 1.925 1.656 -0.076 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.816 -0.021 1.737 1.744 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
10 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.864 -0.033 1.661 1.875 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.769 1.817 -0.023 1.745 1.744 1.741 -0.107 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.040 1.746 1.754 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.746 1.753 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.750 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.820 1.860 -0.045 1.774 1.738 1.773 -0.107 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.748 1.752 1.754 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.792 1.861 -0.041 1.737 1.756 1.747 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.753 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.042 1.768 1.752 1.763 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.771 1.759 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 1.752 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 1.759 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 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 6.824 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 1.768 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.156 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.137 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.293 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.336 0.234 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.329 0.246 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 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.219
21 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.332 0.249 1.964 1.975 1.969 1.978 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.234 0.235
37 11.208 0.398 0.206 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.179 0.366 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.224 0.229
39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.193 0.380 0.214 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.170 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.379 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.186 0.351 0.231 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.229 0.238
46 11.168 0.336 0.235 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.236
48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 0.232
65 11.170 0.329 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.231 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.200 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 0.507 0.035 0.205 0.232 0.210 0.113 0.073 0.112
0.138 0.103 0.072 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 450 MB
siesta: ==============================
Begin CG move = 75
==============================
outcoor: Atomic coordinates (fractional):
0.46590587 0.42724574 0.38036064 1 1 O
0.48343575 0.91163743 0.37666573 1 2 O
0.98770796 0.16953924 0.37620290 1 3 O
0.98312012 0.67305025 0.37954366 1 4 O
0.64772505 0.16949341 0.37619551 1 5 O
0.65240144 0.67330884 0.37918141 1 6 O
0.81775541 0.42161687 0.37951363 1 7 O
0.81781138 0.92278735 0.37419892 1 8 O
0.16952032 0.42709626 0.38041411 1 9 O
0.15193174 0.91172102 0.37691627 1 10 O
0.31758205 0.15893590 0.37969955 1 11 O
0.31780027 0.64802961 0.38030475 1 12 O
0.65135239 0.33807957 0.36962417 2 13 Zn
0.65260994 0.83702976 0.36589282 2 14 Zn
0.98421725 0.33809359 0.36962840 2 15 Zn
0.98309122 0.83669304 0.36601389 2 16 Zn
0.31768932 0.30800922 0.36173777 2 17 Zn
0.31756999 0.82841728 0.36805229 2 18 Zn
0.48448023 0.07852019 0.36759209 2 19 Zn
0.50642466 0.59740879 0.36075752 2 20 Zn
0.15090432 0.07831109 0.36754301 2 21 Zn
0.12891379 0.59743007 0.36090952 2 22 Zn
0.81779469 0.09036596 0.36590160 2 23 Zn
0.81766753 0.58827652 0.36965990 2 24 Zn
0.64736874 0.33613906 0.32574992 1 25 O
0.65264350 0.83032144 0.32242129 1 26 O
0.98821590 0.33623923 0.32580104 1 27 O
0.98273467 0.83056443 0.32265789 1 28 O
0.31746609 0.32969472 0.32162322 1 29 O
0.31763705 0.82930471 0.32473268 1 30 O
0.48406837 0.08224552 0.32306363 1 31 O
0.48409731 0.58413614 0.32056319 1 32 O
0.15142822 0.08205409 0.32311879 1 33 O
0.15065170 0.58438804 0.32067556 1 34 O
0.81770225 0.08952787 0.32237974 1 35 O
0.81739340 0.58088310 0.32440582 1 36 O
0.81774464 0.41290548 0.31114441 2 37 Zn
0.81773737 0.92110836 0.30967544 2 38 Zn
0.14990210 0.41335491 0.30890884 2 39 Zn
0.15108233 0.91353687 0.30980971 2 40 Zn
0.48542991 0.41317864 0.30891734 2 41 Zn
0.48423629 0.91367136 0.30978679 2 42 Zn
0.64857757 0.17105010 0.30935910 2 43 Zn
0.65918791 0.66461478 0.30767707 2 44 Zn
0.31768577 0.16059548 0.30768034 2 45 Zn
0.31739530 0.67069034 0.30741573 2 46 Zn
0.98681982 0.17113186 0.30944856 2 47 Zn
0.97569477 0.66496378 0.30790057 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
0.31778597 0.50083373 0.39195056 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 -7.1072 D
Electric field for dipole correction = 0.000000 0.000000 0.001964 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2373 -117981.2263 -117981.3022 0.0134 -5.0720
Dipole moment in unit cell = 0.0000 0.0000 -11.8061 D
Electric field for dipole correction = 0.000000 0.000000 0.003263 Ry/Bohr/e
siesta: 2 -117982.2870 -117981.0722 -117981.1514 0.5344 -4.3100
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: 3 -117981.2414 -117981.2227 -117981.2771 0.0122 -5.0434
Dipole moment in unit cell = 0.0000 0.0000 -7.3169 D
Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e
siesta: 4 -117981.2379 -117981.2241 -117981.2964 0.0124 -5.0545
Dipole moment in unit cell = 0.0000 0.0000 -7.3172 D
Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e
siesta: 5 -117981.2379 -117981.2242 -117981.2982 0.0123 -5.0549
Dipole moment in unit cell = 0.0000 0.0000 -7.2417 D
Electric field for dipole correction = 0.000000 0.000000 0.002002 Ry/Bohr/e
siesta: 6 -117981.2363 -117981.2259 -117981.2999 0.0113 -5.0659
Dipole moment in unit cell = 0.0000 0.0000 -7.2387 D
Electric field for dipole correction = 0.000000 0.000000 0.002001 Ry/Bohr/e
siesta: 7 -117981.2361 -117981.2272 -117981.3026 0.0098 -5.0684
Dipole moment in unit cell = 0.0000 0.0000 -7.2114 D
Electric field for dipole correction = 0.000000 0.000000 0.001993 Ry/Bohr/e
siesta: 8 -117981.2354 -117981.2313 -117981.3068 0.0073 -5.0754
Dipole moment in unit cell = 0.0000 0.0000 -7.2478 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 9 -117981.2356 -117981.2333 -117981.3099 0.0024 -5.0737
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: 10 -117981.2354 -117981.2335 -117981.3094 0.0022 -5.0736
Dipole moment in unit cell = 0.0000 0.0000 -7.2742 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 11 -117981.2355 -117981.2344 -117981.3106 0.0012 -5.0678
Dipole moment in unit cell = 0.0000 0.0000 -7.2740 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 12 -117981.2355 -117981.2344 -117981.3100 0.0011 -5.0679
Dipole moment in unit cell = 0.0000 0.0000 -7.2711 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 13 -117981.2357 -117981.2347 -117981.3103 0.0020 -5.0675
Dipole moment in unit cell = 0.0000 0.0000 -7.2535 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 14 -117981.2356 -117981.2353 -117981.3107 0.0007 -5.0686
Dipole moment in unit cell = 0.0000 0.0000 -7.2522 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 15 -117981.2357 -117981.2353 -117981.3110 0.0005 -5.0687
Dipole moment in unit cell = 0.0000 0.0000 -7.2518 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: 16 -117981.2357 -117981.2353 -117981.3111 0.0003 -5.0685
Dipole moment in unit cell = 0.0000 0.0000 -7.2510 D
Electric field for dipole correction = 0.000000 0.000000 0.002004 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2354
siesta: Atomic forces (eV/Ang):
1 -0.121212 0.052587 0.033999
2 0.006115 -0.006451 -0.003307
3 0.028520 -0.000673 0.008771
4 0.007143 0.040093 0.029413
5 -0.014982 0.008728 0.013793
6 -0.031961 0.040329 0.048400
7 -0.001782 -0.038883 0.023587
8 0.000222 0.024331 -0.004157
9 0.145397 0.068998 0.037683
10 0.005058 -0.025354 -0.003689
11 0.010863 -0.018399 0.018489
12 -0.002284 -0.020241 0.009174
13 0.009614 0.001945 0.035530
14 0.005545 -0.026379 -0.033094
15 -0.024523 0.006703 0.042419
16 -0.030704 0.002125 -0.009345
17 -0.001171 0.042215 -0.053631
18 0.001368 0.032019 -0.015235
19 0.016886 0.045411 -0.033143
20 -0.037450 -0.030760 -0.059089
21 -0.027032 0.075585 -0.005573
22 0.002800 -0.026456 -0.062371
23 -0.014621 -0.036933 -0.068056
24 0.034775 -0.044728 -0.034592
25 0.025283 0.018532 -0.003326
26 -0.040087 -0.035625 0.050507
27 -0.041020 0.020124 -0.013528
28 0.046203 -0.042134 0.018867
29 0.023055 0.024616 -0.008393
30 0.002958 -0.002703 -0.004847
31 0.033265 0.012822 0.023807
32 0.053186 -0.006663 0.004946
33 -0.038211 0.018051 0.017603
34 -0.008937 -0.021945 0.020651
35 -0.007933 -0.103850 -0.048388
36 0.000142 -0.011239 0.050854
37 -0.001803 -0.016513 -0.072652
38 0.000495 -0.012219 -0.005752
39 -0.003035 0.026052 -0.022536
40 0.019071 0.003390 -0.018785
41 0.000397 0.019646 -0.019694
42 -0.015521 -0.008907 0.000755
43 0.066598 -0.028828 0.020842
44 0.024913 -0.027799 0.025916
45 -0.003188 -0.005080 0.035237
46 0.016885 -0.032695 -0.017473
47 -0.048470 -0.042507 0.007017
48 0.001186 -0.020362 -0.015663
49 -0.000748 -0.022633 0.781908
50 0.002050 0.003788 0.255965
51 0.008822 -0.011906 0.138327
52 0.074108 -0.041090 0.388053
53 -0.007222 -0.017183 0.133501
54 -0.075496 -0.046711 0.370678
55 -0.063160 0.118804 0.600002
56 0.040945 -0.014659 0.171540
57 0.058903 0.114539 0.540957
58 -0.048682 -0.021015 0.144899
59 -0.002151 0.027181 0.162233
60 -0.001480 0.045366 0.026242
61 -0.012930 0.032987 0.139964
62 -0.001303 -0.074044 -0.030731
63 0.084039 0.001325 0.060887
64 0.024057 0.005180 0.039318
65 -0.062590 -0.003595 0.066293
66 -0.016058 0.006397 0.048447
67 -0.002111 -0.031172 -0.104692
68 -0.001460 0.055724 -0.145321
69 -0.068934 -0.054847 -0.100495
70 -0.026471 0.047427 -0.036911
71 0.074576 -0.053673 -0.107000
72 0.030703 0.058433 -0.039468
73 0.001511 0.004866 -0.053837
74 -0.001398 0.015306 -0.026242
75 -0.006426 0.004098 -0.032625
76 -0.001318 0.012969 0.001884
77 0.009314 0.003762 -0.036542
78 0.007236 0.010499 -0.008729
79 0.000354 0.005455 0.024714
80 0.000572 -0.011288 0.009757
81 0.009710 0.012999 -0.012851
82 0.005448 -0.010999 0.009971
83 -0.007327 0.013364 -0.007655
84 -0.004470 -0.014112 0.018535
85 -0.005903 0.036794 0.100294
86 -0.005102 0.037794 0.082150
87 -0.001973 0.035259 0.090762
88 -0.004121 0.041767 0.081526
89 0.005760 0.035179 0.107783
90 0.006249 0.036972 0.086700
91 -0.009692 -0.025024 -0.101525
92 -0.001534 -0.014199 -0.107485
93 0.000438 -0.026075 -0.095836
94 0.001453 -0.010230 -0.103198
95 0.008318 -0.028094 -0.109726
96 -0.000440 -0.008809 -0.104521
97 0.000239 0.023482 0.156148
98 0.001107 0.019789 0.159234
99 0.001545 0.022518 0.152419
100 0.001683 0.021112 0.157704
101 -0.001216 0.021334 0.152077
102 -0.001140 0.020544 0.158345
103 0.002098 -0.015487 0.012340
104 0.002080 -0.020524 0.014881
105 -0.003228 -0.015035 0.014483
106 -0.001444 -0.018719 0.013565
107 0.001503 -0.014021 0.015543
108 0.000561 -0.017932 0.017092
109 0.001732 -0.170453 -0.168608
110 0.001017 -0.169314 -0.171850
111 -0.001754 -0.169515 -0.168929
112 -0.001087 -0.168712 -0.171315
113 -0.001036 -0.168404 -0.168556
114 -0.000856 -0.170639 -0.170671
115 -0.001955 0.068219 -0.201958
116 -0.001904 0.071198 -0.203284
117 0.001198 0.067830 -0.200723
118 0.000046 0.069457 -0.204315
119 0.000455 0.066042 -0.204830
120 -0.000009 0.070830 -0.203210
121 -0.000631 0.067605 -0.341920
122 -0.000485 0.066282 -0.338899
123 0.000020 0.068479 -0.336931
124 0.000253 0.067283 -0.335808
125 0.000483 0.066957 -0.349835
126 0.000428 0.064959 -0.350231
127 -0.000088 -0.029912 -0.205436
128 -0.000031 -0.030588 -0.207672
129 0.000039 -0.030798 -0.210416
130 -0.000044 -0.031076 -0.209854
131 0.000062 -0.028791 -0.197133
132 0.000004 -0.028972 -0.196063
133 -0.009059 -0.117644 -0.061448
----------------------------------------
Tot 0.076668 -0.299768 -1.296219
----------------------------------------
Max 0.781908
Res 0.100182 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.145397 constrained
Stress-tensor-Voigt (kbar): -19.36 -18.79 -8.91 0.01 -0.42 -0.01
(Free)E + p*V (eV/cell) -117929.4102
Target enthalpy (eV/cell) -117981.3111
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 1.815 -0.020 1.736 1.745 1.733 -0.096 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
2 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.898 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 1.634 1.870 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.899 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.755 1.861 -0.033 1.635 1.874 1.672 -0.077 -0.133 -0.074
0.006 0.007 0.005 0.007 0.006
7 6.759 1.846 -0.028 1.625 1.926 1.656 -0.075 -0.144 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.757 1.815 -0.020 1.735 1.745 1.733 -0.096 -0.084 -0.100
0.007 0.004 0.004 0.006 0.008
10 6.748 1.847 -0.027 1.661 1.903 1.624 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.865 -0.033 1.661 1.874 1.632 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.769 1.818 -0.023 1.745 1.745 1.742 -0.107 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.746 1.755 1.748 -0.099 -0.108 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.760 1.740 1.747 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.746 1.755 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.752 1.740 -0.098 -0.107 -0.096
0.006 0.007 0.006 0.007 0.006
32 6.821 1.860 -0.045 1.773 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.741 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.820 1.860 -0.045 1.773 1.738 1.773 -0.107 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
35 6.798 1.860 -0.041 1.749 1.751 1.753 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.789 1.861 -0.040 1.734 1.757 1.745 -0.096 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.756 1.753 1.757 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.771 1.759 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 1.752 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 1.759 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 6.811 1.856 -0.041 1.757 1.756 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
56 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
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.766 1.760 1.766 -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 6.831 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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
0.006 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 1.767 -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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
14 11.136 0.308 0.259 1.956 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.231 0.238 0.235
15 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
16 11.137 0.308 0.259 1.956 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.968 0.006
0.008 0.009 0.006 0.004 0.223 0.231 0.199
18 11.144 0.336 0.235 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.243
19 11.147 0.330 0.246 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 11.151 0.296 0.299 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.219
21 11.146 0.329 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.229
22 11.152 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.219
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.954 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.161 0.334 0.248 1.964 1.976 1.969 1.978 1.948 0.010
0.008 0.010 0.007 0.009 0.232 0.234 0.235
37 11.210 0.401 0.204 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.225 0.235
38 11.179 0.366 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.224 0.229
39 11.170 0.338 0.234 1.976 1.979 1.974 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.192 0.377 0.215 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.170 0.338 0.234 1.976 1.979 1.974 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.377 0.215 1.973 1.979 1.972 1.978 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.389 0.209 1.974 1.978 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.185 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.185 0.349 0.233 1.975 1.979 1.973 1.977 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.168 0.334 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.230
47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 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 0.232
66 11.160 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 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 11.178 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 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
72 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.228 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 0.006 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 0.511 0.035 0.205 0.232 0.210 0.113 0.073 0.113
0.139 0.103 0.071 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 452 MB
siesta: ==============================
Begin CG move = 76
==============================
outcoor: Atomic coordinates (fractional):
0.46569297 0.42720892 0.38039518 1 1 O
0.48347726 0.91164789 0.37668246 1 2 O
0.98761179 0.16951544 0.37624695 1 3 O
0.98295672 0.67288911 0.37952673 1 4 O
0.64779820 0.16949645 0.37624705 1 5 O
0.65250627 0.67314023 0.37920449 1 6 O
0.81773737 0.42165131 0.37936073 1 7 O
0.81771932 0.92279786 0.37424666 1 8 O
0.16981691 0.42708008 0.38045002 1 9 O
0.15201912 0.91173417 0.37689939 1 10 O
0.31767432 0.15919486 0.37963491 1 11 O
0.31779626 0.64779783 0.38033767 1 12 O
0.65132988 0.33802687 0.36965715 2 13 Zn
0.65261794 0.83685642 0.36591454 2 14 Zn
0.98417720 0.33803814 0.36966229 2 15 Zn
0.98299235 0.83662848 0.36610890 2 16 Zn
0.31769088 0.30833863 0.36165761 2 17 Zn
0.31763028 0.82844535 0.36803314 2 18 Zn
0.48458010 0.07860928 0.36761420 2 19 Zn
0.50630725 0.59733588 0.36077236 2 20 Zn
0.15082985 0.07848749 0.36759002 2 21 Zn
0.12900406 0.59737703 0.36091581 2 22 Zn
0.81772831 0.09017161 0.36585309 2 23 Zn
0.81771236 0.58818236 0.36927850 2 24 Zn
0.64762669 0.33610843 0.32574495 1 25 O
0.65261141 0.83008441 0.32248244 1 26 O
0.98791500 0.33619461 0.32579130 1 27 O
0.98282902 0.83021752 0.32273078 1 28 O
0.31759695 0.32977313 0.32153669 1 29 O
0.31766766 0.82921445 0.32471234 1 30 O
0.48430235 0.08228128 0.32314053 1 31 O
0.48432423 0.58402237 0.32059487 1 32 O
0.15120023 0.08215458 0.32320464 1 33 O
0.15072219 0.58413286 0.32071592 1 34 O
0.81768272 0.08914304 0.32233419 1 35 O
0.81748549 0.58065676 0.32434608 1 36 O
0.81774654 0.41273596 0.31103975 2 37 Zn
0.81778632 0.92087570 0.30966843 2 38 Zn
0.14970983 0.41327411 0.30888798 2 39 Zn
0.15101407 0.91356103 0.30982722 2 40 Zn
0.48565727 0.41316293 0.30889392 2 41 Zn
0.48429599 0.91365838 0.30980055 2 42 Zn
0.64881651 0.17097855 0.30936680 2 43 Zn
0.65928941 0.66444012 0.30767048 2 44 Zn
0.31768999 0.16044666 0.30777918 2 45 Zn
0.31748272 0.67053808 0.30740670 2 46 Zn
0.98663268 0.17101072 0.30945473 2 47 Zn
0.97592378 0.66469722 0.30786815 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
0.31778523 0.50047408 0.39198795 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 -7.3590 D
Electric field for dipole correction = 0.000000 0.000000 0.002034 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2408 -117981.2452 -117981.3209 0.0238 -5.0666
Dipole moment in unit cell = 0.0000 0.0000 -4.7534 D
Electric field for dipole correction = 0.000000 0.000000 0.001314 Ry/Bohr/e
siesta: 2 -117982.6523 -117981.2284 -117981.3023 0.1374 -4.9848
Dipole moment in unit cell = 0.0000 0.0000 -7.3041 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 3 -117981.2389 -117981.2454 -117981.2815 0.0230 -5.0706
Dipole moment in unit cell = 0.0000 0.0000 -7.2644 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 4 -117981.2380 -117981.2455 -117981.3207 0.0222 -5.0729
Dipole moment in unit cell = 0.0000 0.0000 -7.3172 D
Electric field for dipole correction = 0.000000 0.000000 0.002022 Ry/Bohr/e
siesta: 5 -117981.2387 -117981.2438 -117981.3201 0.0192 -5.0657
Dipole moment in unit cell = 0.0000 0.0000 -7.3038 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 6 -117981.2384 -117981.2424 -117981.3175 0.0149 -5.0631
Dipole moment in unit cell = 0.0000 0.0000 -7.2859 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 7 -117981.2387 -117981.2387 -117981.3143 0.0049 -5.0615
Dipole moment in unit cell = 0.0000 0.0000 -7.2788 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 8 -117981.2388 -117981.2379 -117981.3132 0.0027 -5.0629
Dipole moment in unit cell = 0.0000 0.0000 -7.2551 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 9 -117981.2383 -117981.2376 -117981.3129 0.0016 -5.0665
Dipole moment in unit cell = 0.0000 0.0000 -7.2560 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 10 -117981.2382 -117981.2375 -117981.3133 0.0031 -5.0677
Dipole moment in unit cell = 0.0000 0.0000 -7.2477 D
Electric field for dipole correction = 0.000000 0.000000 0.002003 Ry/Bohr/e
siesta: 11 -117981.2381 -117981.2374 -117981.3132 0.0018 -5.0691
Dipole moment in unit cell = 0.0000 0.0000 -7.2524 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: 12 -117981.2380 -117981.2374 -117981.3133 0.0015 -5.0690
Dipole moment in unit cell = 0.0000 0.0000 -7.2575 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 13 -117981.2380 -117981.2374 -117981.3133 0.0010 -5.0692
Dipole moment in unit cell = 0.0000 0.0000 -7.2633 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 14 -117981.2380 -117981.2375 -117981.3134 0.0003 -5.0691
Dipole moment in unit cell = 0.0000 0.0000 -7.2628 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2375
siesta: Atomic forces (eV/Ang):
1 -0.049189 0.017843 0.010954
2 0.005447 -0.002612 -0.006653
3 0.009148 -0.001853 0.000381
4 0.003488 0.027153 0.019328
5 -0.002071 0.005346 0.004282
6 -0.017064 0.022393 0.029676
7 -0.001568 -0.017129 0.028675
8 0.001471 0.010970 -0.006701
9 0.056665 0.025832 0.009948
10 -0.003575 -0.016005 -0.007248
11 0.002490 -0.010710 0.011535
12 -0.001364 -0.022297 0.004550
13 -0.002265 0.005977 0.019608
14 0.005081 -0.006923 -0.025960
15 -0.004371 0.007924 0.025133
16 -0.014130 0.004540 -0.022087
17 -0.000189 0.012273 -0.040833
18 -0.000688 0.017420 -0.009213
19 0.008114 0.016991 -0.030500
20 -0.015388 -0.010329 -0.031790
21 -0.010681 0.040546 -0.010116
22 -0.002552 -0.010280 -0.029677
23 -0.004098 -0.011800 -0.044836
24 0.017381 -0.027518 0.085104
25 0.006446 0.010530 -0.004170
26 -0.035023 -0.025702 0.031666
27 -0.014283 0.011169 -0.012359
28 0.037524 -0.024480 0.006241
29 0.008702 0.021563 0.006152
30 -0.000057 0.000226 -0.006248
31 0.016338 0.003396 0.005813
32 0.028001 -0.002237 -0.011920
33 -0.018258 0.003787 -0.000598
34 0.000252 -0.012519 0.001400
35 -0.003933 -0.085460 -0.030785
36 0.004009 -0.000333 0.039661
37 -0.002017 -0.007428 -0.046274
38 0.002534 -0.011124 0.001614
39 0.005959 0.016399 -0.007950
40 0.014992 0.001044 -0.009033
41 -0.007772 0.010638 -0.010790
42 -0.013791 -0.005909 0.002601
43 0.042796 -0.007291 0.010682
44 0.012144 -0.015717 0.022987
45 -0.002057 0.003700 -0.007327
46 0.010839 -0.014539 0.001509
47 -0.030853 -0.012837 0.003281
48 0.000892 -0.012880 -0.003275
49 -0.000462 -0.020406 0.767686
50 0.002712 -0.000892 0.257574
51 0.004584 -0.008292 0.130517
52 0.071569 -0.041773 0.398594
53 -0.003300 -0.013085 0.123698
54 -0.073246 -0.047651 0.379723
55 -0.060580 0.118879 0.601959
56 0.043195 -0.016034 0.173893
57 0.056757 0.114157 0.542975
58 -0.048391 -0.023388 0.140896
59 -0.002579 0.021133 0.193556
60 -0.002054 0.043645 0.027841
61 -0.013141 0.034087 0.138948
62 -0.003008 -0.071435 -0.037813
63 0.079249 0.005176 0.062827
64 0.023848 0.003456 0.035723
65 -0.057470 0.000316 0.067579
66 -0.013374 0.003796 0.043371
67 -0.001681 -0.038123 -0.100054
68 -0.001215 0.057863 -0.144335
69 -0.063822 -0.059387 -0.104756
70 -0.025443 0.050500 -0.039331
71 0.069076 -0.058041 -0.111273
72 0.029369 0.059806 -0.041437
73 0.001613 0.004307 -0.053391
74 -0.001047 0.015014 -0.023376
75 -0.005630 0.003407 -0.033699
76 -0.001085 0.013397 0.002983
77 0.008469 0.003060 -0.037537
78 0.006826 0.010988 -0.007149
79 0.000242 0.006665 0.024283
80 0.000420 -0.011909 0.010888
81 0.008858 0.013798 -0.011354
82 0.005283 -0.011975 0.011611
83 -0.006363 0.014125 -0.006302
84 -0.004150 -0.014804 0.019602
85 -0.005354 0.036167 0.100300
86 -0.004743 0.038153 0.080833
87 -0.001941 0.034861 0.092022
88 -0.003963 0.041963 0.080810
89 0.005175 0.034570 0.107867
90 0.005715 0.037388 0.085875
91 -0.009133 -0.025532 -0.101820
92 -0.001313 -0.013272 -0.107693
93 0.000390 -0.026665 -0.096950
94 0.001300 -0.009796 -0.103602
95 0.007812 -0.028488 -0.109901
96 -0.000510 -0.007963 -0.104625
97 0.000226 0.023557 0.155760
98 0.001066 0.019718 0.159365
99 0.001392 0.022660 0.152296
100 0.001578 0.020998 0.158036
101 -0.001061 0.021460 0.151963
102 -0.001001 0.020403 0.158608
103 0.002100 -0.015353 0.012638
104 0.002097 -0.020662 0.014948
105 -0.003112 -0.014924 0.014562
106 -0.001419 -0.018929 0.013444
107 0.001379 -0.013897 0.015669
108 0.000501 -0.018126 0.017006
109 0.001642 -0.170424 -0.168379
110 0.000966 -0.169365 -0.171925
111 -0.001656 -0.169478 -0.168713
112 -0.001018 -0.168756 -0.171431
113 -0.001050 -0.168349 -0.168472
114 -0.000877 -0.170649 -0.170883
115 -0.001893 0.068114 -0.202016
116 -0.001841 0.071346 -0.203343
117 0.001122 0.067726 -0.200768
118 -0.000029 0.069596 -0.204339
119 0.000473 0.065914 -0.204746
120 0.000001 0.070973 -0.203201
121 -0.000600 0.067647 -0.341939
122 -0.000457 0.066250 -0.338868
123 0.000029 0.068524 -0.336928
124 0.000262 0.067269 -0.335746
125 0.000457 0.067026 -0.349846
126 0.000413 0.064932 -0.350202
127 -0.000085 -0.029913 -0.205460
128 -0.000029 -0.030597 -0.207691
129 0.000039 -0.030797 -0.210438
130 -0.000044 -0.031079 -0.209873
131 0.000060 -0.028792 -0.197157
132 0.000004 -0.028980 -0.196082
133 0.000489 -0.017524 -0.030393
----------------------------------------
Tot 0.061064 -0.178964 -1.230069
----------------------------------------
Max 0.767686
Res 0.098668 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.085460 constrained
Stress-tensor-Voigt (kbar): -19.37 -18.76 -8.92 0.01 -0.45 -0.01
(Free)E + p*V (eV/cell) -117929.4205
Target enthalpy (eV/cell) -117981.3133
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 1.815 -0.021 1.737 1.744 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.749 1.847 -0.027 1.662 1.904 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.898 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 1.634 1.869 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.899 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.754 1.862 -0.033 1.634 1.871 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.005 0.007 0.006
7 6.759 1.846 -0.028 1.626 1.925 1.656 -0.075 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.020 1.736 1.744 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
10 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.747 1.865 -0.033 1.661 1.875 1.632 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.769 1.818 -0.023 1.745 1.744 1.742 -0.107 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.040 1.746 1.755 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.760 1.740 1.747 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.746 1.754 1.749 -0.099 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.820 1.860 -0.045 1.774 1.738 1.773 -0.107 -0.100 -0.107
0.007 0.008 0.006 0.008 0.007
35 6.799 1.860 -0.042 1.748 1.752 1.754 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.791 1.861 -0.040 1.736 1.756 1.746 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 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 6.828 1.854 -0.042 1.771 1.759 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 1.752 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 1.759 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.767 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 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
59 6.824 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 6.831 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.156 0.360 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
16 11.137 0.309 0.259 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.293 1.979 1.967 1.969 1.982 1.968 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.336 0.234 1.956 1.981 1.969 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.329 0.246 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 11.151 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.219
21 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.976 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.333 0.249 1.964 1.975 1.969 1.978 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.234 0.235
37 11.208 0.399 0.205 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.232 0.225 0.235
38 11.179 0.366 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.224 0.229
39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.193 0.379 0.214 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.170 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.389 0.209 1.974 1.978 1.974 1.978 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.186 0.351 0.232 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.387 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.236
48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.327 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 0.232
65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.161 0.319 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 0.230 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 0.231 0.231 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.172 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.228 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 2.045 0.508 0.035 0.205 0.232 0.210 0.113 0.073 0.112
0.138 0.103 0.072 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 29. Mean atomic displacement = 0.0052
* Maximum dynamic memory allocated = 454 MB
siesta: ==============================
Begin CG move = 77
==============================
outcoor: Atomic coordinates (fractional):
0.46548646 0.42736450 0.38038262 1 1 O
0.48348444 0.91162068 0.37665710 1 2 O
0.98776895 0.16952345 0.37620903 1 3 O
0.98312750 0.67321781 0.37957269 1 4 O
0.64771768 0.16953076 0.37620887 1 5 O
0.65227834 0.67344256 0.37923214 1 6 O
0.81774063 0.42150274 0.37954071 1 7 O
0.81781159 0.92286452 0.37419410 1 8 O
0.17000990 0.42727285 0.38043465 1 9 O
0.15191414 0.91161200 0.37690247 1 10 O
0.31761349 0.15889428 0.37971005 1 11 O
0.31778888 0.64784641 0.38031621 1 12 O
0.65133149 0.33811429 0.36965991 2 13 Zn
0.65265151 0.83696017 0.36585370 2 14 Zn
0.98417733 0.33814144 0.36967316 2 15 Zn
0.98296602 0.83671634 0.36599019 2 16 Zn
0.31768801 0.30813535 0.36166190 2 17 Zn
0.31757205 0.82854125 0.36803504 2 18 Zn
0.48455752 0.07864884 0.36754569 2 19 Zn
0.50628708 0.59732823 0.36070813 2 20 Zn
0.15080971 0.07861355 0.36753259 2 21 Zn
0.12890473 0.59735234 0.36086247 2 22 Zn
0.81775365 0.09026002 0.36582325 2 23 Zn
0.81781192 0.58807445 0.36974932 2 24 Zn
0.64745252 0.33620803 0.32574258 1 25 O
0.65235985 0.83011403 0.32248000 1 26 O
0.98806417 0.33631087 0.32577990 1 27 O
0.98304609 0.83035170 0.32267709 1 28 O
0.31755196 0.32985364 0.32162230 1 29 O
0.31764043 0.82929496 0.32472006 1 30 O
0.48422813 0.08227348 0.32308264 1 31 O
0.48434930 0.58410642 0.32054794 1 32 O
0.15125389 0.08209286 0.32312858 1 33 O
0.15066254 0.58426951 0.32068288 1 34 O
0.81766840 0.08888874 0.32232441 1 35 O
0.81743694 0.58085244 0.32446228 1 36 O
0.81772878 0.41283288 0.31105670 2 37 Zn
0.81776373 0.92100230 0.30967717 2 38 Zn
0.14992559 0.41345818 0.30889341 2 39 Zn
0.15119347 0.91354712 0.30979734 2 40 Zn
0.48539634 0.41325024 0.30889701 2 41 Zn
0.48413366 0.91362887 0.30979270 2 42 Zn
0.64894919 0.17099072 0.30937729 2 43 Zn
0.65929759 0.66448422 0.30771330 2 44 Zn
0.31766987 0.16060242 0.30768091 2 45 Zn
0.31749279 0.67057074 0.30741703 2 46 Zn
0.98655004 0.17102792 0.30945462 2 47 Zn
0.97573058 0.66484133 0.30789123 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
0.31778978 0.50066750 0.39190625 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 -7.3088 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 -117981.2417 -117981.2359 -117981.3118 0.0196 -5.0720
Dipole moment in unit cell = 0.0000 0.0000 -6.8462 D
Electric field for dipole correction = 0.000000 0.000000 0.001892 Ry/Bohr/e
siesta: 2 -117981.6661 -117981.2171 -117981.2922 0.6543 -4.9817
Dipole moment in unit cell = 0.0000 0.0000 -7.2857 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 3 -117981.2397 -117981.2362 -117981.3494 0.0085 -5.0750
Dipole moment in unit cell = 0.0000 0.0000 -7.2848 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 4 -117981.2396 -117981.2363 -117981.3122 0.0083 -5.0751
Dipole moment in unit cell = 0.0000 0.0000 -7.3014 D
Electric field for dipole correction = 0.000000 0.000000 0.002018 Ry/Bohr/e
siesta: 5 -117981.2399 -117981.2363 -117981.3124 0.0079 -5.0730
Dipole moment in unit cell = 0.0000 0.0000 -7.2949 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 6 -117981.2398 -117981.2365 -117981.3119 0.0075 -5.0733
Dipole moment in unit cell = 0.0000 0.0000 -7.2790 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117981.2399 -117981.2374 -117981.3129 0.0059 -5.0728
Dipole moment in unit cell = 0.0000 0.0000 -7.2730 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117981.2401 -117981.2387 -117981.3143 0.0029 -5.0684
Dipole moment in unit cell = 0.0000 0.0000 -7.2708 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 9 -117981.2400 -117981.2387 -117981.3143 0.0022 -5.0687
Dipole moment in unit cell = 0.0000 0.0000 -7.2581 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 10 -117981.2401 -117981.2394 -117981.3150 0.0024 -5.0706
Dipole moment in unit cell = 0.0000 0.0000 -7.2627 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: 11 -117981.2401 -117981.2394 -117981.3150 0.0016 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.2640 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 12 -117981.2400 -117981.2396 -117981.3151 0.0008 -5.0710
Dipole moment in unit cell = 0.0000 0.0000 -7.2712 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 13 -117981.2399 -117981.2396 -117981.3152 0.0013 -5.0708
Dipole moment in unit cell = 0.0000 0.0000 -7.2754 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 14 -117981.2398 -117981.2396 -117981.3152 0.0005 -5.0707
Dipole moment in unit cell = 0.0000 0.0000 -7.2768 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2396
siesta: Atomic forces (eV/Ang):
1 0.009223 -0.008369 -0.007403
2 0.008287 0.013765 -0.009923
3 -0.012329 0.014294 0.002277
4 0.031365 0.006833 0.014345
5 0.004475 0.005930 0.003360
6 -0.029245 -0.012042 0.021961
7 -0.003027 -0.034838 0.039918
8 -0.009677 0.007205 -0.003835
9 -0.001381 -0.001501 -0.006806
10 -0.004057 0.027794 -0.015002
11 0.013826 0.023209 -0.005808
12 -0.002373 0.021347 -0.015741
13 -0.008338 -0.001862 0.018078
14 0.002477 -0.013783 -0.003932
15 -0.001941 -0.005736 0.019599
16 -0.010750 0.004199 0.001172
17 0.000543 -0.008015 0.014359
18 0.005948 -0.001848 -0.005295
19 0.003913 -0.007174 -0.004398
20 0.007082 0.008893 -0.010094
21 0.000052 -0.037019 0.008755
22 -0.006262 0.011319 -0.002869
23 -0.006320 -0.008935 -0.024562
24 -0.007377 0.016703 -0.060682
25 0.016867 0.007071 -0.002602
26 -0.006830 -0.014350 0.023217
27 -0.025037 0.004986 -0.006597
28 0.012232 -0.022500 0.005367
29 0.009371 0.009266 -0.041030
30 0.001831 -0.016004 -0.005986
31 0.016437 0.016725 0.008602
32 0.017955 -0.006489 -0.008758
33 -0.018039 0.020704 0.007904
34 0.003206 -0.008580 -0.000728
35 0.000983 -0.034792 -0.025762
36 0.009116 -0.025035 0.038018
37 0.003004 0.005182 -0.036181
38 -0.006533 -0.071227 -0.012368
39 -0.019711 -0.010716 -0.010861
40 0.002268 0.004346 -0.013902
41 0.023583 0.000999 -0.017577
42 0.002787 -0.000847 -0.002661
43 0.020177 -0.006151 0.007680
44 0.040324 -0.025562 0.001705
45 0.002663 -0.008398 0.042155
46 0.006891 -0.005849 -0.012081
47 -0.026925 -0.009251 0.005648
48 -0.009183 -0.028896 -0.010174
49 -0.000718 -0.021454 0.770671
50 0.002042 -0.000986 0.259157
51 0.008558 -0.010635 0.133664
52 0.074415 -0.040366 0.386466
53 -0.007222 -0.016236 0.126921
54 -0.075697 -0.046238 0.375306
55 -0.060481 0.120348 0.603943
56 0.042994 -0.016195 0.183829
57 0.056539 0.115492 0.542592
58 -0.048084 -0.023571 0.145086
59 -0.002411 0.027404 0.167863
60 -0.002275 0.043409 0.030767
61 -0.013456 0.032614 0.137967
62 -0.003998 -0.068902 -0.034093
63 0.085753 0.001647 0.061200
64 0.026400 0.007185 0.037177
65 -0.063630 -0.002919 0.065316
66 -0.015340 0.007079 0.044669
67 -0.001962 -0.032129 -0.107311
68 -0.000688 0.056024 -0.146726
69 -0.065353 -0.058772 -0.103129
70 -0.027178 0.048329 -0.038255
71 0.070794 -0.057804 -0.109923
72 0.030631 0.056826 -0.039777
73 0.001619 0.004759 -0.053940
74 -0.000970 0.014485 -0.024697
75 -0.006593 0.004336 -0.032196
76 -0.001476 0.012619 0.002502
77 0.009425 0.003919 -0.035999
78 0.007082 0.010331 -0.007507
79 0.000237 0.005641 0.025815
80 0.000401 -0.011630 0.010520
81 0.009414 0.013677 -0.011119
82 0.005638 -0.011437 0.010791
83 -0.006967 0.014026 -0.006083
84 -0.004486 -0.014175 0.018540
85 -0.006069 0.036231 0.100155
86 -0.005079 0.038113 0.081423
87 -0.001906 0.034870 0.090375
88 -0.003921 0.041955 0.080967
89 0.005865 0.034637 0.107751
90 0.006019 0.037443 0.086649
91 -0.009565 -0.025059 -0.102181
92 -0.001532 -0.014044 -0.107798
93 0.000373 -0.026096 -0.096943
94 0.001207 -0.009980 -0.103328
95 0.008263 -0.027966 -0.110292
96 -0.000194 -0.008736 -0.104704
97 0.000220 0.023582 0.156219
98 0.001066 0.019719 0.159411
99 0.001548 0.022679 0.152525
100 0.001652 0.021021 0.157959
101 -0.001224 0.021475 0.152177
102 -0.001082 0.020418 0.158482
103 0.002111 -0.015494 0.012613
104 0.002122 -0.020586 0.014871
105 -0.003228 -0.015029 0.014700
106 -0.001468 -0.018763 0.013582
107 0.001484 -0.014015 0.015803
108 0.000574 -0.017954 0.017201
109 0.001729 -0.170465 -0.168522
110 0.001029 -0.169258 -0.171849
111 -0.001739 -0.169511 -0.168850
112 -0.001073 -0.168649 -0.171357
113 -0.001057 -0.168440 -0.168454
114 -0.000887 -0.170575 -0.170731
115 -0.001959 0.068130 -0.201989
116 -0.001928 0.071273 -0.203237
117 0.001179 0.067743 -0.200737
118 0.000047 0.069521 -0.204222
119 0.000477 0.065952 -0.204832
120 0.000016 0.070893 -0.203160
121 -0.000625 0.067592 -0.342026
122 -0.000495 0.066226 -0.339000
123 0.000020 0.068476 -0.337022
124 0.000270 0.067225 -0.335906
125 0.000470 0.066972 -0.349932
126 0.000419 0.064903 -0.350335
127 -0.000088 -0.029893 -0.205298
128 -0.000030 -0.030572 -0.207533
129 0.000040 -0.030780 -0.210276
130 -0.000043 -0.031059 -0.209717
131 0.000062 -0.028771 -0.196996
132 0.000004 -0.028955 -0.195924
133 -0.001096 -0.023028 0.021657
----------------------------------------
Tot 0.076481 -0.304928 -1.258120
----------------------------------------
Max 0.770671
Res 0.098400 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.071227 constrained
Stress-tensor-Voigt (kbar): -19.37 -18.76 -8.94 0.01 -0.45 -0.01
(Free)E + p*V (eV/cell) -117929.3956
Target enthalpy (eV/cell) -117981.3153
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.898 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 1.633 1.870 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.899 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.754 1.862 -0.033 1.634 1.872 1.672 -0.077 -0.133 -0.074
0.006 0.007 0.005 0.006 0.006
7 6.760 1.846 -0.028 1.626 1.927 1.656 -0.075 -0.144 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.770 1.817 -0.023 1.746 1.745 1.742 -0.107 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.746 1.755 1.749 -0.100 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.747 1.754 1.750 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.772 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.097
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.748 1.753 1.754 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.788 1.861 -0.040 1.734 1.756 1.744 -0.096 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.756 1.752 1.757 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.771 1.759 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 1.752 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 1.772 1.759 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 6.811 1.856 -0.041 1.756 1.756 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 1.766 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.766 1.760 1.766 -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 6.831 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.157 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
16 11.137 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.969 0.006
0.008 0.009 0.006 0.004 0.223 0.231 0.199
18 11.144 0.336 0.235 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.243
19 11.147 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
20 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.219
21 11.147 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.229
22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.336 0.248 1.964 1.976 1.969 1.979 1.948 0.010
0.008 0.010 0.007 0.009 0.232 0.234 0.235
37 11.210 0.401 0.204 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.235
38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.224 0.229
39 11.169 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.192 0.377 0.215 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.377 0.215 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.186 0.350 0.232 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.230
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.236
48 11.186 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 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 0.232
66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 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 11.178 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 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.200 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 2.041 0.504 0.035 0.205 0.232 0.210 0.113 0.073 0.111
0.139 0.103 0.071 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 456 MB
siesta: ==============================
Begin CG move = 78
==============================
outcoor: Atomic coordinates (fractional):
0.46554162 0.42732294 0.38038598 1 1 O
0.48348252 0.91162795 0.37666388 1 2 O
0.98772697 0.16952131 0.37621916 1 3 O
0.98308189 0.67313001 0.37956042 1 4 O
0.64773919 0.16952159 0.37621906 1 5 O
0.65233922 0.67336180 0.37922475 1 6 O
0.81773976 0.42154243 0.37949263 1 7 O
0.81778695 0.92284671 0.37420814 1 8 O
0.16995835 0.42722136 0.38043875 1 9 O
0.15194218 0.91164464 0.37690165 1 10 O
0.31762974 0.15897457 0.37968998 1 11 O
0.31779085 0.64783343 0.38032194 1 12 O
0.65133106 0.33809094 0.36965917 2 13 Zn
0.65264255 0.83693246 0.36586995 2 14 Zn
0.98417730 0.33811385 0.36967026 2 15 Zn
0.98297305 0.83669287 0.36602190 2 16 Zn
0.31768877 0.30818965 0.36166076 2 17 Zn
0.31758760 0.82851564 0.36803453 2 18 Zn
0.48456355 0.07863827 0.36756399 2 19 Zn
0.50629247 0.59733028 0.36072529 2 20 Zn
0.15081509 0.07857988 0.36754793 2 21 Zn
0.12893126 0.59735894 0.36087671 2 22 Zn
0.81774688 0.09023641 0.36583122 2 23 Zn
0.81778533 0.58810327 0.36962356 2 24 Zn
0.64749904 0.33618143 0.32574321 1 25 O
0.65242704 0.83010612 0.32248065 1 26 O
0.98802433 0.33627982 0.32578294 1 27 O
0.98298811 0.83031586 0.32269143 1 28 O
0.31756398 0.32983214 0.32159943 1 29 O
0.31764771 0.82927346 0.32471800 1 30 O
0.48424796 0.08227556 0.32309810 1 31 O
0.48434260 0.58408397 0.32056048 1 32 O
0.15123955 0.08210935 0.32314889 1 33 O
0.15067847 0.58423301 0.32069170 1 34 O
0.81767222 0.08895667 0.32232702 1 35 O
0.81744991 0.58080017 0.32443124 1 36 O
0.81773352 0.41280700 0.31105217 2 37 Zn
0.81776977 0.92096848 0.30967483 2 38 Zn
0.14986796 0.41340901 0.30889196 2 39 Zn
0.15114555 0.91355083 0.30980532 2 40 Zn
0.48546604 0.41322692 0.30889619 2 41 Zn
0.48417702 0.91363676 0.30979480 2 42 Zn
0.64891375 0.17098747 0.30937449 2 43 Zn
0.65929540 0.66447244 0.30770186 2 44 Zn
0.31767525 0.16056082 0.30770716 2 45 Zn
0.31749010 0.67056201 0.30741427 2 46 Zn
0.98657211 0.17102333 0.30945465 2 47 Zn
0.97578219 0.66480284 0.30788507 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
0.31778857 0.50061584 0.39192807 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 79
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -7.2625 D
Electric field for dipole correction = 0.000000 0.000000 0.002007 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2400 -117981.2407 -117981.3163 0.0048 -5.0701
Dipole moment in unit cell = 0.0000 0.0000 -7.3912 D
Electric field for dipole correction = 0.000000 0.000000 0.002043 Ry/Bohr/e
siesta: 2 -117981.2777 -117981.2362 -117981.3121 0.1463 -5.0396
Dipole moment in unit cell = 0.0000 0.0000 -7.2678 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 3 -117981.2402 -117981.2406 -117981.3178 0.0023 -5.0696
Dipole moment in unit cell = 0.0000 0.0000 -7.2677 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 4 -117981.2402 -117981.2406 -117981.3161 0.0023 -5.0697
Dipole moment in unit cell = 0.0000 0.0000 -7.2663 D
Electric field for dipole correction = 0.000000 0.000000 0.002008 Ry/Bohr/e
siesta: 5 -117981.2401 -117981.2405 -117981.3161 0.0021 -5.0702
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: 6 -117981.2400 -117981.2402 -117981.3159 0.0012 -5.0707
Dipole moment in unit cell = 0.0000 0.0000 -7.2743 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 7 -117981.2399 -117981.2400 -117981.3157 0.0011 -5.0711
Dipole moment in unit cell = 0.0000 0.0000 -7.2727 D
Electric field for dipole correction = 0.000000 0.000000 0.002010 Ry/Bohr/e
siesta: 8 -117981.2399 -117981.2400 -117981.3156 0.0006 -5.0716
Dipole moment in unit cell = 0.0000 0.0000 -7.2763 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 9 -117981.2399 -117981.2400 -117981.3157 0.0004 -5.0711
Dipole moment in unit cell = 0.0000 0.0000 -7.2768 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2400
siesta: Atomic forces (eV/Ang):
1 -0.005990 -0.001559 -0.001012
2 0.007589 0.010155 -0.009749
3 -0.006869 0.010224 0.000439
4 0.024522 0.011497 0.014774
5 0.002468 0.005472 0.002502
6 -0.026510 -0.004032 0.022973
7 -0.002424 -0.030595 0.036891
8 -0.006832 0.007671 -0.004962
9 0.012157 0.005812 -0.000657
10 -0.003214 0.017421 -0.013888
11 0.011106 0.014369 -0.001956
12 -0.002133 0.009057 -0.009644
13 -0.006057 -0.000455 0.018231
14 0.004719 -0.010316 -0.010590
15 -0.003192 -0.002797 0.021066
16 -0.014235 0.004184 -0.008875
17 -0.000175 -0.003062 0.000592
18 0.004403 0.003192 -0.005514
19 0.005966 -0.003288 -0.009933
20 -0.001694 0.005509 -0.018542
21 -0.002957 -0.021684 0.005553
22 -0.007876 0.005140 -0.014586
23 -0.005183 -0.009734 -0.029988
24 -0.000674 0.006040 -0.010577
25 0.014559 0.007715 -0.002630
26 -0.012797 -0.016734 0.024784
27 -0.022426 0.006660 -0.007504
28 0.018196 -0.022767 0.005398
29 0.009151 0.011402 -0.028982
30 0.001359 -0.011974 -0.005371
31 0.015859 0.013727 0.008614
32 0.019891 -0.005892 -0.010021
33 -0.017574 0.016737 0.007245
34 0.002656 -0.009228 -0.000155
35 -0.000339 -0.046966 -0.026591
36 0.008397 -0.018706 0.039743
37 -0.001438 0.006877 -0.040446
38 -0.004343 -0.056875 -0.008981
39 -0.012111 -0.002324 -0.010279
40 0.006756 0.003862 -0.013018
41 0.016109 0.004075 -0.016269
42 -0.003290 -0.001997 -0.001782
43 0.023114 -0.007195 0.008912
44 0.033020 -0.023930 0.005569
45 0.004510 -0.002182 0.028752
46 0.007751 -0.007978 -0.008165
47 -0.027801 -0.010432 0.005013
48 -0.007590 -0.027620 -0.009325
49 -0.000671 -0.020969 0.770125
50 0.001978 -0.001631 0.258604
51 0.008228 -0.010279 0.132968
52 0.073987 -0.040897 0.388736
53 -0.006859 -0.015741 0.126214
54 -0.075128 -0.046791 0.376108
55 -0.060308 0.120078 0.603219
56 0.043725 -0.016119 0.181745
57 0.056287 0.115270 0.542298
58 -0.048732 -0.023774 0.144163
59 -0.002370 0.026379 0.173807
60 -0.002201 0.043442 0.030016
61 -0.013335 0.033020 0.138244
62 -0.003742 -0.069681 -0.035396
63 0.084160 0.002498 0.061925
64 0.025823 0.006290 0.036761
65 -0.062161 -0.002099 0.066350
66 -0.014931 0.006333 0.044329
67 -0.001909 -0.033749 -0.105741
68 -0.000819 0.056535 -0.146073
69 -0.065094 -0.058924 -0.103471
70 -0.026699 0.048985 -0.038407
71 0.070500 -0.057867 -0.110268
72 0.030282 0.057662 -0.040320
73 0.001631 0.004608 -0.053700
74 -0.000991 0.014675 -0.024374
75 -0.006391 0.004042 -0.032451
76 -0.001454 0.012845 0.002672
77 0.009226 0.003633 -0.036224
78 0.007091 0.010549 -0.007361
79 0.000270 0.005906 0.025549
80 0.000401 -0.011648 0.010786
81 0.009295 0.013639 -0.011201
82 0.005595 -0.011552 0.011155
83 -0.006851 0.014016 -0.006161
84 -0.004436 -0.014321 0.018931
85 -0.005921 0.036210 0.100142
86 -0.005005 0.038137 0.081230
87 -0.001915 0.034888 0.090640
88 -0.003924 0.041971 0.080851
89 0.005721 0.034616 0.107741
90 0.005940 0.037435 0.086421
91 -0.009463 -0.025147 -0.102147
92 -0.001465 -0.013870 -0.107916
93 0.000374 -0.026225 -0.096967
94 0.001229 -0.009939 -0.103492
95 0.008157 -0.028069 -0.110260
96 -0.000284 -0.008563 -0.104800
97 0.000215 0.023571 0.156133
98 0.001068 0.019741 0.159439
99 0.001520 0.022665 0.152527
100 0.001646 0.021033 0.158029
101 -0.001185 0.021476 0.152173
102 -0.001060 0.020428 0.158563
103 0.002109 -0.015472 0.012679
104 0.002124 -0.020589 0.014921
105 -0.003198 -0.015019 0.014700
106 -0.001461 -0.018803 0.013587
107 0.001460 -0.014000 0.015809
108 0.000574 -0.017998 0.017179
109 0.001704 -0.170448 -0.168522
110 0.001013 -0.169268 -0.171897
111 -0.001716 -0.169493 -0.168849
112 -0.001058 -0.168659 -0.171402
113 -0.001054 -0.168412 -0.168484
114 -0.000885 -0.170575 -0.170794
115 -0.001942 0.068111 -0.202008
116 -0.001908 0.071285 -0.203288
117 0.001165 0.067723 -0.200756
118 0.000029 0.069531 -0.204273
119 0.000479 0.065931 -0.204817
120 0.000012 0.070905 -0.203188
121 -0.000614 0.067604 -0.342014
122 -0.000477 0.066225 -0.338970
123 0.000020 0.068487 -0.337010
124 0.000274 0.067233 -0.335872
125 0.000469 0.066987 -0.349924
126 0.000420 0.064895 -0.350306
127 -0.000088 -0.029895 -0.205330
128 -0.000029 -0.030578 -0.207564
129 0.000039 -0.030781 -0.210306
130 -0.000043 -0.031064 -0.209748
131 0.000062 -0.028773 -0.197027
132 0.000003 -0.028961 -0.195955
133 0.000384 -0.020172 0.002457
----------------------------------------
Tot 0.065446 -0.272841 -1.258043
----------------------------------------
Max 0.770125
Res 0.098260 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.056875 constrained
Stress-tensor-Voigt (kbar): -19.38 -18.77 -8.93 0.01 -0.45 -0.01
(Free)E + p*V (eV/cell) -117929.4025
Target enthalpy (eV/cell) -117981.3156
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.816 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.898 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 1.633 1.869 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.742 1.846 -0.026 1.644 1.899 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.753 1.862 -0.033 1.634 1.872 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.005 0.007 0.006
7 6.760 1.846 -0.028 1.626 1.926 1.656 -0.075 -0.144 -0.076
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.816 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.004 0.006 0.008
10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.769 1.817 -0.023 1.746 1.744 1.742 -0.107 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.794 1.859 -0.040 1.760 1.740 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.746 1.755 1.749 -0.100 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.794 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.746 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.772 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.748 1.753 1.754 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.789 1.861 -0.040 1.734 1.756 1.745 -0.097 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
49 6.807 1.855 -0.040 1.757 1.753 1.757 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.768 1.752 1.763 -0.104 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.042 1.771 1.759 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 1.752 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 1.759 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 6.811 1.856 -0.041 1.756 1.756 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 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.766 1.760 1.766 -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 6.831 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.157 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
16 11.137 0.308 0.259 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.293 1.979 1.967 1.969 1.982 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.199
18 11.145 0.336 0.235 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.243
19 11.146 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
20 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.219
21 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.229
22 11.153 0.297 0.299 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.162 0.335 0.248 1.964 1.975 1.969 1.978 1.948 0.010
0.008 0.010 0.007 0.009 0.232 0.234 0.235
37 11.209 0.401 0.204 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.225 0.235
38 11.179 0.366 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.007 0.233 0.224 0.229
39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.192 0.378 0.215 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.169 0.337 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.377 0.215 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.223 0.236
44 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.186 0.350 0.232 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.006 0.006 0.230 0.224 0.236
48 11.185 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
61 11.167 0.329 0.237 1.975 1.979 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.232
62 11.175 0.328 0.240 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 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 0.232
66 11.161 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 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 11.178 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 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.200 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 2.043 0.505 0.035 0.205 0.232 0.210 0.113 0.073 0.112
0.138 0.103 0.072 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 30. Mean atomic displacement = 0.0038
* Maximum dynamic memory allocated = 457 MB
siesta: ==============================
Begin CG move = 79
==============================
outcoor: Atomic coordinates (fractional):
0.46542366 0.42733854 0.38038081 1 1 O
0.48357886 0.91173217 0.37663399 1 2 O
0.98767394 0.16963363 0.37621236 1 3 O
0.98342397 0.67332304 0.37960729 1 4 O
0.64775322 0.16958798 0.37621741 1 5 O
0.65196036 0.67338126 0.37928849 1 6 O
0.81771014 0.42118031 0.37962327 1 7 O
0.81772083 0.92294364 0.37418465 1 8 O
0.17015055 0.42732449 0.38043389 1 9 O
0.15188011 0.91180768 0.37686725 1 10 O
0.31775583 0.15906735 0.37970073 1 11 O
0.31776266 0.64794158 0.38029313 1 12 O
0.65125569 0.33810426 0.36970575 2 13 Zn
0.65270852 0.83684248 0.36583053 2 14 Zn
0.98413744 0.33810514 0.36972568 2 15 Zn
0.98278966 0.83675649 0.36597473 2 16 Zn
0.31768599 0.30811408 0.36166315 2 17 Zn
0.31763047 0.82857020 0.36802102 2 18 Zn
0.48463339 0.07861094 0.36752463 2 19 Zn
0.50626709 0.59738830 0.36066510 2 20 Zn
0.15077393 0.07837152 0.36754996 2 21 Zn
0.12881210 0.59740941 0.36082878 2 22 Zn
0.81768741 0.09014951 0.36574933 2 23 Zn
0.81779768 0.58814612 0.36969513 2 24 Zn
0.64764464 0.33628571 0.32573608 1 25 O
0.65221463 0.82993120 0.32254267 1 26 O
0.98777521 0.33637616 0.32576163 1 27 O
0.98326079 0.83009747 0.32269384 1 28 O
0.31766895 0.32997234 0.32154417 1 29 O
0.31765901 0.82916067 0.32470605 1 30 O
0.48443066 0.08242249 0.32310775 1 31 O
0.48459640 0.58403775 0.32052540 1 32 O
0.15103114 0.08227761 0.32315130 1 33 O
0.15069922 0.58416166 0.32068442 1 34 O
0.81766500 0.08839531 0.32225789 1 35 O
0.81754471 0.58063857 0.32455577 1 36 O
0.81771185 0.41290165 0.31095366 2 37 Zn
0.81771078 0.92037938 0.30965400 2 38 Zn
0.14976164 0.41342228 0.30886716 2 39 Zn
0.15126742 0.91358972 0.30976624 2 40 Zn
0.48561289 0.41328924 0.30885578 2 41 Zn
0.48410203 0.91360898 0.30978867 2 42 Zn
0.64923029 0.17091214 0.30939916 2 43 Zn
0.65970974 0.66422267 0.30772485 2 44 Zn
0.31772741 0.16056972 0.30775919 2 45 Zn
0.31758906 0.67048249 0.30739583 2 46 Zn
0.98620744 0.17091401 0.30946728 2 47 Zn
0.97564702 0.66453401 0.30786636 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
0.31779432 0.50043790 0.39191722 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 80
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -7.3304 D
Electric field for dipole correction = 0.000000 0.000000 0.002026 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2418 -117981.2256 -117981.3013 0.0596 -5.0753
Dipole moment in unit cell = 0.0000 0.0000 -6.3329 D
Electric field for dipole correction = 0.000000 0.000000 0.001750 Ry/Bohr/e
siesta: 2 -117981.5025 -117981.2399 -117981.3157 0.0922 -5.0873
Dipole moment in unit cell = 0.0000 0.0000 -7.2847 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 3 -117981.2417 -117981.2272 -117981.3141 0.0541 -5.0778
Dipole moment in unit cell = 0.0000 0.0000 -7.2767 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 4 -117981.2421 -117981.2279 -117981.3037 0.0516 -5.0775
Dipole moment in unit cell = 0.0000 0.0000 -7.3644 D
Electric field for dipole correction = 0.000000 0.000000 0.002036 Ry/Bohr/e
siesta: 5 -117981.2444 -117981.2330 -117981.3088 0.0240 -5.0595
Dipole moment in unit cell = 0.0000 0.0000 -7.3816 D
Electric field for dipole correction = 0.000000 0.000000 0.002040 Ry/Bohr/e
siesta: 6 -117981.2448 -117981.2357 -117981.3091 0.0098 -5.0543
Dipole moment in unit cell = 0.0000 0.0000 -7.3103 D
Electric field for dipole correction = 0.000000 0.000000 0.002021 Ry/Bohr/e
siesta: 7 -117981.2425 -117981.2375 -117981.3110 0.0070 -5.0628
Dipole moment in unit cell = 0.0000 0.0000 -7.2903 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 8 -117981.2422 -117981.2380 -117981.3132 0.0038 -5.0658
Dipole moment in unit cell = 0.0000 0.0000 -7.2919 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 9 -117981.2421 -117981.2387 -117981.3141 0.0033 -5.0678
Dipole moment in unit cell = 0.0000 0.0000 -7.2781 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 10 -117981.2420 -117981.2392 -117981.3141 0.0034 -5.0702
Dipole moment in unit cell = 0.0000 0.0000 -7.2593 D
Electric field for dipole correction = 0.000000 0.000000 0.002006 Ry/Bohr/e
siesta: 11 -117981.2416 -117981.2397 -117981.3150 0.0013 -5.0739
Dipole moment in unit cell = 0.0000 0.0000 -7.2796 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 12 -117981.2414 -117981.2398 -117981.3156 0.0015 -5.0726
Dipole moment in unit cell = 0.0000 0.0000 -7.2868 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 13 -117981.2415 -117981.2399 -117981.3155 0.0018 -5.0725
Dipole moment in unit cell = 0.0000 0.0000 -7.2949 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 14 -117981.2414 -117981.2401 -117981.3156 0.0006 -5.0719
Dipole moment in unit cell = 0.0000 0.0000 -7.2936 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 15 -117981.2415 -117981.2402 -117981.3156 0.0006 -5.0721
Dipole moment in unit cell = 0.0000 0.0000 -7.2917 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 16 -117981.2414 -117981.2404 -117981.3158 0.0003 -5.0727
Dipole moment in unit cell = 0.0000 0.0000 -7.2891 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2405
siesta: Atomic forces (eV/Ang):
1 0.035396 -0.019259 -0.014533
2 -0.000089 -0.007285 -0.009565
3 -0.002024 -0.029979 -0.008577
4 -0.027368 -0.007423 0.011273
5 0.007858 -0.014330 -0.004451
6 0.020557 -0.016501 0.020088
7 -0.003026 0.052099 0.033550
8 -0.008233 -0.006649 0.001736
9 -0.050004 -0.027848 -0.018606
10 0.000014 -0.037349 -0.011683
11 -0.012081 -0.018812 -0.007953
12 0.000429 -0.042893 -0.001054
13 -0.002868 0.009933 -0.006385
14 -0.006357 -0.002711 0.025121
15 0.010148 0.014335 -0.013619
16 0.024028 -0.005342 0.008736
17 0.000205 0.018129 -0.045118
18 -0.006851 -0.005718 0.003872
19 0.000066 0.018759 0.008514
20 -0.009451 -0.004159 -0.006995
21 0.007189 0.085074 0.003288
22 0.026176 -0.000818 0.027668
23 0.005194 0.019991 0.007114
24 0.000255 -0.019490 0.002276
25 0.013006 -0.006259 -0.001878
26 -0.001688 -0.023716 -0.006189
27 -0.011097 -0.007642 -0.001990
28 -0.000305 -0.018728 -0.008255
29 -0.001683 0.002160 0.010419
30 -0.000681 0.001079 -0.006534
31 0.002494 -0.008144 0.001117
32 0.001127 0.004223 -0.020430
33 0.003283 -0.002349 0.002774
34 0.004433 -0.003973 -0.019206
35 -0.003006 -0.029893 -0.007260
36 0.013640 -0.011891 0.024585
37 0.001719 -0.015492 0.008421
38 0.007932 0.023493 -0.001125
39 -0.006554 -0.020049 0.014907
40 -0.012363 0.009020 0.006817
41 0.005238 -0.020019 0.022013
42 0.010211 0.008346 0.004008
43 -0.003328 0.025409 -0.010757
44 -0.012473 0.000094 -0.006244
45 -0.011193 0.002342 0.008006
46 0.000668 -0.004634 0.008413
47 0.009011 0.022858 -0.003488
48 0.016841 -0.023309 -0.001356
49 -0.001106 -0.013912 0.758678
50 0.001441 -0.009729 0.254430
51 0.004091 -0.006410 0.120674
52 0.073791 -0.041828 0.381460
53 -0.002762 -0.012166 0.107509
54 -0.074152 -0.048172 0.379333
55 -0.057203 0.121542 0.605417
56 0.050336 -0.018031 0.195823
57 0.052797 0.116119 0.541400
58 -0.052720 -0.026866 0.145074
59 -0.002295 0.022127 0.186960
60 -0.002754 0.043273 0.023435
61 -0.013709 0.035055 0.139602
62 -0.005606 -0.065802 -0.046432
63 0.082173 0.007483 0.064275
64 0.025549 0.005998 0.035630
65 -0.059756 0.004101 0.068341
66 -0.012144 0.004320 0.041897
67 -0.002170 -0.039173 -0.102410
68 0.000385 0.056173 -0.148750
69 -0.058616 -0.065306 -0.105773
70 -0.026772 0.050784 -0.041354
71 0.064398 -0.064588 -0.113265
72 0.029027 0.057739 -0.043310
73 0.001700 0.003684 -0.054082
74 -0.000637 0.014079 -0.022014
75 -0.005947 0.003302 -0.033479
76 -0.000996 0.013177 0.003632
77 0.008687 0.002778 -0.036969
78 0.006482 0.011068 -0.006082
79 0.000272 0.006862 0.025003
80 0.000213 -0.011981 0.011856
81 0.008270 0.014697 -0.009752
82 0.005693 -0.012322 0.012871
83 -0.005811 0.015038 -0.004777
84 -0.004378 -0.014846 0.019800
85 -0.005721 0.035586 0.100435
86 -0.004740 0.038250 0.080096
87 -0.001808 0.034634 0.091677
88 -0.003791 0.042045 0.080310
89 0.005408 0.033958 0.108121
90 0.005548 0.037774 0.085802
91 -0.008918 -0.025572 -0.102407
92 -0.001250 -0.013098 -0.108285
93 0.000340 -0.026624 -0.098284
94 0.000968 -0.009299 -0.103782
95 0.007650 -0.028379 -0.110502
96 -0.000239 -0.007807 -0.104964
97 0.000181 0.023625 0.155919
98 0.001039 0.019707 0.159597
99 0.001465 0.022809 0.152477
100 0.001564 0.020989 0.158326
101 -0.001104 0.021627 0.152077
102 -0.000956 0.020348 0.158793
103 0.002125 -0.015389 0.012887
104 0.002166 -0.020763 0.014977
105 -0.003112 -0.014966 0.014811
106 -0.001455 -0.018973 0.013516
107 0.001347 -0.013933 0.015964
108 0.000485 -0.018177 0.017192
109 0.001650 -0.170429 -0.168459
110 0.000986 -0.169311 -0.172045
111 -0.001647 -0.169444 -0.168807
112 -0.001005 -0.168695 -0.171575
113 -0.001075 -0.168365 -0.168480
114 -0.000913 -0.170591 -0.171021
115 -0.001903 0.068008 -0.202130
116 -0.001880 0.071401 -0.203431
117 0.001110 0.067614 -0.200865
118 -0.000032 0.069643 -0.204358
119 0.000493 0.065803 -0.204837
120 0.000039 0.071014 -0.203271
121 -0.000622 0.067692 -0.341798
122 -0.000461 0.066254 -0.338718
123 0.000023 0.068573 -0.336786
124 0.000268 0.067270 -0.335591
125 0.000454 0.067055 -0.349709
126 0.000401 0.064930 -0.350044
127 -0.000086 -0.029933 -0.205647
128 -0.000028 -0.030627 -0.207883
129 0.000040 -0.030817 -0.210623
130 -0.000043 -0.031109 -0.210069
131 0.000060 -0.028809 -0.197344
132 0.000002 -0.029008 -0.196272
133 0.012568 0.096526 0.005267
----------------------------------------
Tot 0.065754 -0.134036 -1.193623
----------------------------------------
Max 0.758678
Res 0.098308 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.096526 constrained
Stress-tensor-Voigt (kbar): -19.33 -18.74 -8.99 0.02 -0.45 -0.00
(Free)E + p*V (eV/cell) -117929.4102
Target enthalpy (eV/cell) -117981.3160
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 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.003 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.897 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.863 -0.033 1.633 1.868 1.672 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.753 1.862 -0.033 1.634 1.871 1.672 -0.077 -0.133 -0.074
0.006 0.007 0.005 0.007 0.006
7 6.759 1.846 -0.028 1.626 1.926 1.655 -0.075 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.737 1.745 1.738 -0.096 -0.084 -0.102
0.007 0.004 0.003 0.006 0.008
10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.768 1.817 -0.023 1.744 1.744 1.742 -0.106 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.830 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.738 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.748 1.754 1.755 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.789 1.861 -0.040 1.735 1.754 1.745 -0.097 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.752 1.758 -0.101 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
50 6.819 1.855 -0.041 1.769 1.752 1.763 -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 1.759 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 1.752 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 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.766 1.761 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.766 1.760 1.766 -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 6.831 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.157 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
14 11.136 0.307 0.260 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
16 11.137 0.308 0.260 1.955 1.972 1.963 1.972 1.952 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.199
18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.243
19 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
20 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.220
21 11.147 0.329 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.010 0.234 0.235 0.229
22 11.152 0.297 0.299 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.164 0.337 0.247 1.964 1.976 1.969 1.979 1.949 0.009
0.008 0.010 0.007 0.009 0.233 0.233 0.235
37 11.210 0.400 0.205 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.235
38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.186 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.186 0.351 0.231 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.236
48 11.186 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 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 0.232
62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 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
65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.200 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 2.041 0.504 0.035 0.205 0.232 0.210 0.113 0.073 0.111
0.138 0.103 0.071 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 460 MB
siesta: ==============================
Begin CG move = 80
==============================
outcoor: Atomic coordinates (fractional):
0.46544885 0.42733521 0.38038191 1 1 O
0.48355829 0.91170991 0.37664037 1 2 O
0.98768526 0.16960964 0.37621381 1 3 O
0.98335091 0.67328182 0.37959728 1 4 O
0.64775022 0.16957380 0.37621776 1 5 O
0.65204127 0.67337710 0.37927488 1 6 O
0.81771647 0.42125764 0.37959538 1 7 O
0.81773495 0.92292294 0.37418966 1 8 O
0.17010951 0.42730247 0.38043493 1 9 O
0.15189336 0.91177286 0.37687459 1 10 O
0.31772890 0.15904753 0.37969843 1 11 O
0.31776868 0.64791849 0.38029928 1 12 O
0.65127179 0.33810142 0.36969580 2 13 Zn
0.65269443 0.83686169 0.36583895 2 14 Zn
0.98414595 0.33810700 0.36971384 2 15 Zn
0.98282883 0.83674291 0.36598480 2 16 Zn
0.31768658 0.30813022 0.36166264 2 17 Zn
0.31762132 0.82855855 0.36802390 2 18 Zn
0.48461848 0.07861678 0.36753303 2 19 Zn
0.50627251 0.59737591 0.36067795 2 20 Zn
0.15078272 0.07841601 0.36754953 2 21 Zn
0.12883755 0.59739863 0.36083902 2 22 Zn
0.81770011 0.09016807 0.36576681 2 23 Zn
0.81779504 0.58813697 0.36967985 2 24 Zn
0.64761354 0.33626344 0.32573760 1 25 O
0.65225999 0.82996855 0.32252943 1 26 O
0.98782841 0.33635559 0.32576618 1 27 O
0.98320256 0.83014411 0.32269333 1 28 O
0.31764653 0.32994240 0.32155597 1 29 O
0.31765659 0.82918476 0.32470860 1 30 O
0.48439164 0.08239112 0.32310569 1 31 O
0.48454220 0.58404762 0.32053289 1 32 O
0.15107565 0.08224167 0.32315079 1 33 O
0.15069479 0.58417690 0.32068597 1 34 O
0.81766654 0.08851519 0.32227265 1 35 O
0.81752447 0.58067308 0.32452917 1 36 O
0.81771648 0.41288143 0.31097470 2 37 Zn
0.81772337 0.92050519 0.30965845 2 38 Zn
0.14978434 0.41341945 0.30887245 2 39 Zn
0.15124139 0.91358142 0.30977458 2 40 Zn
0.48558153 0.41327593 0.30886441 2 41 Zn
0.48411804 0.91361491 0.30978998 2 42 Zn
0.64916269 0.17092823 0.30939389 2 43 Zn
0.65962126 0.66427601 0.30771994 2 44 Zn
0.31771627 0.16056782 0.30774808 2 45 Zn
0.31756792 0.67049947 0.30739977 2 46 Zn
0.98628532 0.17093736 0.30946458 2 47 Zn
0.97567589 0.66459142 0.30787035 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
0.31779309 0.50047590 0.39191954 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 81
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -7.2772 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2416 -117981.2438 -117981.3194 0.0141 -5.0722
Dipole moment in unit cell = 0.0000 0.0000 -7.5270 D
Electric field for dipole correction = 0.000000 0.000000 0.002080 Ry/Bohr/e
siesta: 2 -117981.2524 -117981.2382 -117981.3138 0.0882 -5.0447
Dipole moment in unit cell = 0.0000 0.0000 -7.2919 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 3 -117981.2415 -117981.2435 -117981.3186 0.0131 -5.0710
Dipole moment in unit cell = 0.0000 0.0000 -7.2904 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 4 -117981.2415 -117981.2434 -117981.3189 0.0127 -5.0713
Dipole moment in unit cell = 0.0000 0.0000 -7.2679 D
Electric field for dipole correction = 0.000000 0.000000 0.002009 Ry/Bohr/e
siesta: 5 -117981.2411 -117981.2428 -117981.3183 0.0074 -5.0746
Dipole moment in unit cell = 0.0000 0.0000 -7.2884 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 6 -117981.2414 -117981.2416 -117981.3178 0.0020 -5.0733
Dipole moment in unit cell = 0.0000 0.0000 -7.2777 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117981.2414 -117981.2416 -117981.3172 0.0018 -5.0744
Dipole moment in unit cell = 0.0000 0.0000 -7.2836 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 8 -117981.2413 -117981.2415 -117981.3172 0.0005 -5.0736
Dipole moment in unit cell = 0.0000 0.0000 -7.2899 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 9 -117981.2413 -117981.2413 -117981.3170 0.0005 -5.0726
Dipole moment in unit cell = 0.0000 0.0000 -7.2918 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2413
siesta: Atomic forces (eV/Ang):
1 0.027002 -0.015339 -0.012086
2 0.001177 -0.003876 -0.009467
3 -0.003060 -0.022640 -0.007055
4 -0.018923 -0.004213 0.012220
5 0.007093 -0.010682 -0.003641
6 0.011823 -0.013342 0.020914
7 -0.002962 0.036450 0.035132
8 -0.007800 -0.004503 -0.000056
9 -0.037972 -0.021001 -0.014818
10 -0.000511 -0.026552 -0.011775
11 -0.007819 -0.012715 -0.007257
12 -0.000207 -0.031925 -0.003045
13 -0.003593 0.007538 -0.000706
14 -0.004916 -0.002295 0.018764
15 0.008400 0.010124 -0.006468
16 0.018844 -0.002268 0.005797
17 0.000453 0.014758 -0.035961
18 -0.004989 -0.003940 0.001782
19 0.001396 0.015053 0.005540
20 -0.010142 -0.005075 -0.008730
21 0.005678 0.067872 0.003335
22 0.016849 0.001910 0.010819
23 0.002751 0.014057 0.000103
24 0.000612 -0.014790 0.000108
25 0.013158 -0.003747 -0.002105
26 -0.002970 -0.023201 -0.001029
27 -0.013073 -0.005335 -0.002857
28 0.002374 -0.019510 -0.005970
29 0.000382 0.004181 0.003439
30 -0.000215 -0.000802 -0.006192
31 0.004679 -0.004171 0.002182
32 0.004355 0.002004 -0.018224
33 0.000037 0.001025 0.003519
34 0.004292 -0.005505 -0.015980
35 -0.003129 -0.032817 -0.010315
36 0.012580 -0.012826 0.025515
37 0.001671 -0.011437 -0.017384
38 0.005696 0.013665 -0.001793
39 -0.007496 -0.015812 0.012236
40 -0.007381 0.006901 0.001580
41 0.006668 -0.015452 0.019238
42 0.007719 0.005503 0.003675
43 0.006140 0.016824 -0.004963
44 -0.002881 -0.005358 -0.001665
45 -0.008548 0.003102 0.013703
46 0.001826 -0.004665 0.005511
47 -0.001039 0.017914 -0.004476
48 0.013961 -0.021719 -0.002964
49 -0.001122 -0.015150 0.760291
50 0.001487 -0.008872 0.254824
51 0.004706 -0.007030 0.122586
52 0.074166 -0.041339 0.382505
53 -0.003364 -0.012790 0.110583
54 -0.074640 -0.047688 0.378439
55 -0.057648 0.121573 0.604647
56 0.049724 -0.017753 0.193117
57 0.053340 0.116170 0.541177
58 -0.052476 -0.026469 0.144765
59 -0.002366 0.022521 0.184212
60 -0.002669 0.043140 0.024346
61 -0.013633 0.034442 0.139642
62 -0.005195 -0.066577 -0.044402
63 0.082619 0.006311 0.063794
64 0.025568 0.006205 0.036057
65 -0.060291 0.002673 0.068023
66 -0.012757 0.004911 0.042531
67 -0.002127 -0.037986 -0.102693
68 0.000144 0.056268 -0.148069
69 -0.059997 -0.063940 -0.105031
70 -0.026692 0.050487 -0.040630
71 0.065721 -0.063159 -0.112422
72 0.029205 0.057835 -0.042840
73 0.001722 0.004009 -0.054051
74 -0.000714 0.014098 -0.022834
75 -0.006037 0.003515 -0.033328
76 -0.001203 0.013036 0.003310
77 0.008795 0.003015 -0.036879
78 0.006679 0.010908 -0.006484
79 0.000284 0.006644 0.025071
80 0.000206 -0.011933 0.011503
81 0.008506 0.014389 -0.010144
82 0.005744 -0.012072 0.012293
83 -0.006056 0.014751 -0.005158
84 -0.004446 -0.014640 0.019374
85 -0.005792 0.035741 0.100393
86 -0.004823 0.038225 0.080449
87 -0.001826 0.034708 0.091542
88 -0.003814 0.042008 0.080451
89 0.005505 0.034110 0.108074
90 0.005660 0.037707 0.086074
91 -0.009042 -0.025448 -0.102324
92 -0.001302 -0.013291 -0.108168
93 0.000348 -0.026500 -0.097978
94 0.001019 -0.009481 -0.103663
95 0.007771 -0.028278 -0.110431
96 -0.000236 -0.007996 -0.104868
97 0.000194 0.023614 0.156008
98 0.001037 0.019723 0.159560
99 0.001493 0.022773 0.152517
100 0.001593 0.020985 0.158248
101 -0.001125 0.021591 0.152133
102 -0.000999 0.020359 0.158735
103 0.002119 -0.015400 0.012835
104 0.002155 -0.020688 0.014969
105 -0.003138 -0.014966 0.014788
106 -0.001438 -0.018898 0.013528
107 0.001400 -0.013934 0.015927
108 0.000496 -0.018105 0.017201
109 0.001669 -0.170446 -0.168404
110 0.000998 -0.169287 -0.171920
111 -0.001668 -0.169467 -0.168751
112 -0.001020 -0.168672 -0.171445
113 -0.001067 -0.168392 -0.168407
114 -0.000911 -0.170578 -0.170877
115 -0.001915 0.068034 -0.202029
116 -0.001888 0.071344 -0.203315
117 0.001128 0.067642 -0.200765
118 -0.000015 0.069588 -0.204258
119 0.000491 0.065836 -0.204757
120 0.000034 0.070962 -0.203178
121 -0.000608 0.067597 -0.342176
122 -0.000473 0.066184 -0.339103
123 0.000015 0.068475 -0.337161
124 0.000259 0.067196 -0.335993
125 0.000465 0.066971 -0.350078
126 0.000408 0.064859 -0.350437
127 -0.000087 -0.029871 -0.205172
128 -0.000029 -0.030560 -0.207411
129 0.000040 -0.030756 -0.210149
130 -0.000043 -0.031043 -0.209598
131 0.000061 -0.028747 -0.196870
132 0.000002 -0.028941 -0.195801
133 0.009599 0.071495 0.006143
----------------------------------------
Tot 0.065868 -0.151150 -1.219653
----------------------------------------
Max 0.760291
Res 0.098062 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.071495 constrained
Stress-tensor-Voigt (kbar): -19.34 -18.75 -8.97 0.02 -0.44 -0.00
(Free)E + p*V (eV/cell) -117929.4077
Target enthalpy (eV/cell) -117981.3169
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 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.003 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.863 -0.033 1.633 1.869 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.074 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.753 1.862 -0.033 1.634 1.871 1.672 -0.077 -0.133 -0.074
0.006 0.007 0.005 0.007 0.006
7 6.759 1.846 -0.028 1.626 1.926 1.655 -0.075 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.739 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.761 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.077 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.768 1.817 -0.023 1.744 1.744 1.742 -0.106 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.830 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.748 1.754 1.754 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.789 1.861 -0.040 1.735 1.755 1.745 -0.097 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.752 1.758 -0.101 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
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 6.828 1.854 -0.042 1.771 1.759 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 1.752 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 1.772 1.759 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 6.811 1.856 -0.041 1.756 1.756 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 1.766 1.761 1.766 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.766 1.760 1.766 -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 6.831 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.157 0.361 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
14 11.136 0.307 0.260 1.955 1.973 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.157 0.361 0.221 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.230 0.213
16 11.137 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.199
18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.243
19 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
20 11.151 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.232 0.220
21 11.147 0.329 0.247 1.949 1.974 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
22 11.152 0.297 0.299 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.337 0.247 1.964 1.976 1.969 1.978 1.948 0.010
0.008 0.010 0.007 0.009 0.232 0.233 0.235
37 11.210 0.400 0.205 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.235
38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.170 0.338 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.389 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.186 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.186 0.351 0.231 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.168 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.236
48 11.186 0.347 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 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 0.232
62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 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
65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
66 11.161 0.319 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 0.230 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 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.200 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 2.041 0.504 0.035 0.205 0.232 0.210 0.113 0.073 0.111
0.138 0.103 0.071 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 31. Mean atomic displacement = 0.0030
* Maximum dynamic memory allocated = 461 MB
siesta: ==============================
Begin CG move = 81
==============================
outcoor: Atomic coordinates (fractional):
0.46557589 0.42724812 0.38036125 1 1 O
0.48362264 0.91174603 0.37660921 1 2 O
0.98763238 0.16953285 0.37619956 1 3 O
0.98341224 0.67336730 0.37964230 1 4 O
0.64780969 0.16954533 0.37621148 1 5 O
0.65190724 0.67330477 0.37934237 1 6 O
0.81767787 0.42127619 0.37972243 1 7 O
0.81764019 0.92295090 0.37417597 1 8 O
0.16994612 0.42723062 0.38041046 1 9 O
0.15185368 0.91170096 0.37683745 1 10 O
0.31774540 0.15902162 0.37969406 1 11 O
0.31775084 0.64778109 0.38027814 1 12 O
0.65120211 0.33815638 0.36972177 2 13 Zn
0.65269709 0.83679515 0.36584352 2 14 Zn
0.98418363 0.33816540 0.36973652 2 15 Zn
0.98285890 0.83676556 0.36596593 2 16 Zn
0.31768825 0.30817891 0.36161148 2 17 Zn
0.31761006 0.82856548 0.36801867 2 18 Zn
0.48466905 0.07869527 0.36751832 2 19 Zn
0.50618441 0.59737773 0.36063031 2 20 Zn
0.15079995 0.07872060 0.36755557 2 21 Zn
0.12889042 0.59743986 0.36082704 2 22 Zn
0.81768554 0.09020580 0.36571950 2 23 Zn
0.81780663 0.58806912 0.36972149 2 24 Zn
0.64779315 0.33630040 0.32573039 1 25 O
0.65211539 0.82972177 0.32256387 1 26 O
0.98758942 0.33637799 0.32574965 1 27 O
0.98337778 0.82989526 0.32268600 1 28 O
0.31771013 0.33004985 0.32152897 1 29 O
0.31766159 0.82911436 0.32469264 1 30 O
0.48453139 0.08245013 0.32311447 1 31 O
0.48472081 0.58403339 0.32048593 1 32 O
0.15095512 0.08234562 0.32315732 1 33 O
0.15073787 0.58410104 0.32065840 1 34 O
0.81763971 0.08798417 0.32221751 1 35 O
0.81767045 0.58049904 0.32463863 1 36 O
0.81771600 0.41286462 0.31089220 2 37 Zn
0.81773040 0.92024939 0.30964375 2 38 Zn
0.14966848 0.41332804 0.30887595 2 39 Zn
0.15125861 0.91364721 0.30975424 2 40 Zn
0.48571489 0.41321521 0.30886910 2 41 Zn
0.48413044 0.91363330 0.30979179 2 42 Zn
0.64939059 0.17099001 0.30940094 2 43 Zn
0.65984056 0.66409767 0.30773083 2 44 Zn
0.31768465 0.16059242 0.30779826 2 45 Zn
0.31763850 0.67042415 0.30739713 2 46 Zn
0.98606645 0.17098627 0.30946536 2 47 Zn
0.97569858 0.66429949 0.30785518 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
0.31786589 0.50082083 0.39192222 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 82
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -7.2530 D
Electric field for dipole correction = 0.000000 0.000000 0.002005 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2429 -117981.2236 -117981.2992 0.0199 -5.0757
Dipole moment in unit cell = 0.0000 0.0000 -8.0148 D
Electric field for dipole correction = 0.000000 0.000000 0.002215 Ry/Bohr/e
siesta: 2 -117981.4015 -117981.2273 -117981.3030 0.8155 -4.9246
Dipole moment in unit cell = 0.0000 0.0000 -7.2765 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 3 -117981.2426 -117981.2240 -117981.2925 0.0192 -5.0735
Dipole moment in unit cell = 0.0000 0.0000 -7.2895 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 4 -117981.2425 -117981.2245 -117981.2999 0.0186 -5.0722
Dipole moment in unit cell = 0.0000 0.0000 -7.2767 D
Electric field for dipole correction = 0.000000 0.000000 0.002011 Ry/Bohr/e
siesta: 5 -117981.2421 -117981.2267 -117981.3020 0.0165 -5.0733
Dipole moment in unit cell = 0.0000 0.0000 -7.2832 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 6 -117981.2420 -117981.2299 -117981.3057 0.0130 -5.0723
Dipole moment in unit cell = 0.0000 0.0000 -7.3094 D
Electric field for dipole correction = 0.000000 0.000000 0.002020 Ry/Bohr/e
siesta: 7 -117981.2425 -117981.2348 -117981.3106 0.0073 -5.0694
Dipole moment in unit cell = 0.0000 0.0000 -7.3034 D
Electric field for dipole correction = 0.000000 0.000000 0.002019 Ry/Bohr/e
siesta: 8 -117981.2423 -117981.2377 -117981.3128 0.0042 -5.0705
Dipole moment in unit cell = 0.0000 0.0000 -7.2849 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 9 -117981.2421 -117981.2388 -117981.3141 0.0046 -5.0727
Dipole moment in unit cell = 0.0000 0.0000 -7.2828 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 10 -117981.2421 -117981.2404 -117981.3160 0.0015 -5.0730
Dipole moment in unit cell = 0.0000 0.0000 -7.2845 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 11 -117981.2421 -117981.2406 -117981.3161 0.0013 -5.0727
Dipole moment in unit cell = 0.0000 0.0000 -7.2799 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 12 -117981.2422 -117981.2414 -117981.3169 0.0006 -5.0728
Dipole moment in unit cell = 0.0000 0.0000 -7.2846 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 13 -117981.2422 -117981.2418 -117981.3173 0.0004 -5.0720
Dipole moment in unit cell = 0.0000 0.0000 -7.2859 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2419
siesta: Atomic forces (eV/Ang):
1 -0.031542 0.017135 0.002577
2 -0.013909 -0.006829 -0.008380
3 -0.016962 0.003584 -0.003906
4 -0.011736 -0.017526 0.000564
5 0.008430 0.001542 -0.004458
6 0.003126 -0.021449 0.007564
7 0.001943 0.017049 0.027401
8 0.009120 -0.009033 -0.000531
9 0.041732 0.021883 0.006777
10 0.008978 0.017143 -0.016232
11 0.003781 0.016939 -0.012585
12 0.003242 0.048548 -0.019458
13 0.021932 0.002415 -0.006900
14 -0.002707 -0.012748 0.022458
15 -0.017425 0.002183 -0.010583
16 -0.003477 -0.005711 0.006542
17 -0.000671 0.006420 0.020441
18 0.004538 0.005281 -0.002554
19 -0.002267 -0.001692 0.009929
20 0.035619 0.007566 -0.013597
21 0.000241 -0.041048 0.004133
22 -0.016175 -0.002514 0.015464
23 0.007652 0.005394 0.015142
24 -0.001670 0.003817 -0.001935
25 0.010574 -0.009615 0.004841
26 0.008490 -0.007825 -0.011507
27 -0.003685 -0.011166 0.006636
28 -0.008220 -0.007779 -0.009662
29 -0.006201 -0.000216 0.001725
30 -0.001427 0.004673 -0.002951
31 -0.003209 -0.003927 -0.003975
32 -0.010477 -0.002970 -0.010367
33 0.003072 -0.003299 0.000274
34 0.008434 -0.008424 -0.001448
35 0.001835 0.018174 0.003111
36 0.003723 -0.007933 0.001283
37 -0.000676 0.002092 0.014459
38 0.004550 -0.004505 0.002405
39 0.001941 -0.010932 0.011185
40 -0.012916 0.001118 0.017683
41 0.004307 -0.010987 0.004351
42 0.010477 0.003549 0.005994
43 -0.012442 0.002292 -0.011257
44 -0.006895 0.002504 -0.010236
45 0.001231 -0.004306 -0.014030
46 -0.004680 0.006736 0.001618
47 0.010322 0.000733 -0.003527
48 0.006575 -0.011520 0.009951
49 -0.000987 -0.012676 0.752361
50 0.001499 -0.011753 0.250074
51 0.002154 -0.007035 0.123815
52 0.072770 -0.041332 0.378635
53 -0.001140 -0.012707 0.111808
54 -0.072966 -0.048303 0.380488
55 -0.054837 0.123396 0.605843
56 0.053060 -0.020274 0.199029
57 0.050746 0.117550 0.541339
58 -0.053692 -0.029357 0.142865
59 -0.002510 0.021682 0.198435
60 -0.002993 0.043090 0.021987
61 -0.014084 0.034361 0.139533
62 -0.006495 -0.061907 -0.051196
63 0.080132 0.008580 0.066270
64 0.024482 0.005340 0.036575
65 -0.057405 0.005705 0.069232
66 -0.009807 0.003639 0.041753
67 -0.001592 -0.040671 -0.101133
68 0.001112 0.055116 -0.148045
69 -0.053930 -0.066927 -0.108981
70 -0.027178 0.051053 -0.041322
71 0.059168 -0.066180 -0.116209
72 0.028672 0.057695 -0.043271
73 0.001795 0.003529 -0.053836
74 -0.000500 0.013486 -0.021017
75 -0.005520 0.003287 -0.033807
76 -0.000670 0.013285 0.003448
77 0.008189 0.002713 -0.037186
78 0.006105 0.011133 -0.006009
79 0.000169 0.007136 0.024352
80 0.000083 -0.011948 0.011849
81 0.007560 0.014912 -0.008912
82 0.005771 -0.012598 0.013453
83 -0.005015 0.015278 -0.004106
84 -0.004376 -0.015027 0.019931
85 -0.005528 0.035350 0.100259
86 -0.004431 0.038295 0.079662
87 -0.001761 0.034749 0.092096
88 -0.003707 0.042047 0.080462
89 0.005164 0.033743 0.108009
90 0.005150 0.037888 0.085590
91 -0.008436 -0.025638 -0.102442
92 -0.001037 -0.012857 -0.108434
93 0.000293 -0.026803 -0.099055
94 0.000852 -0.009165 -0.103966
95 0.007224 -0.028392 -0.110435
96 -0.000335 -0.007582 -0.104996
97 0.000166 0.023644 0.155823
98 0.001003 0.019699 0.159628
99 0.001416 0.022913 0.152577
100 0.001447 0.020976 0.158547
101 -0.001044 0.021720 0.152163
102 -0.000826 0.020327 0.158978
103 0.002142 -0.015325 0.013071
104 0.002176 -0.020807 0.015130
105 -0.003029 -0.014946 0.014820
106 -0.001408 -0.019028 0.013528
107 0.001240 -0.013891 0.016000
108 0.000418 -0.018237 0.017247
109 0.001594 -0.170416 -0.168366
110 0.000948 -0.169322 -0.171984
111 -0.001576 -0.169422 -0.168722
112 -0.000943 -0.168705 -0.171537
113 -0.001083 -0.168348 -0.168443
114 -0.000927 -0.170574 -0.171085
115 -0.001855 0.067990 -0.202121
116 -0.001844 0.071407 -0.203402
117 0.001050 0.067593 -0.200842
118 -0.000079 0.069644 -0.204309
119 0.000505 0.065771 -0.204712
120 0.000054 0.071005 -0.203180
121 -0.000596 0.067621 -0.342120
122 -0.000455 0.066175 -0.339026
123 0.000028 0.068503 -0.337080
124 0.000281 0.067194 -0.335897
125 0.000434 0.066997 -0.350036
126 0.000379 0.064847 -0.350350
127 -0.000086 -0.029882 -0.205244
128 -0.000028 -0.030573 -0.207474
129 0.000040 -0.030763 -0.210218
130 -0.000042 -0.031051 -0.209659
131 0.000059 -0.028757 -0.196941
132 0.000001 -0.028953 -0.195864
133 -0.010779 -0.093787 -0.009874
----------------------------------------
Tot 0.046495 -0.189031 -1.181751
----------------------------------------
Max 0.752361
Res 0.097971 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.093787 constrained
Stress-tensor-Voigt (kbar): -19.27 -18.70 -8.97 0.02 -0.43 -0.00
(Free)E + p*V (eV/cell) -117929.5401
Target enthalpy (eV/cell) -117981.3173
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.020 1.737 1.745 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.898 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.863 -0.033 1.632 1.868 1.672 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.752 1.863 -0.033 1.633 1.870 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.005 0.007 0.006
7 6.758 1.846 -0.028 1.625 1.925 1.655 -0.075 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.759 1.815 -0.020 1.736 1.745 1.735 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.770 1.818 -0.023 1.747 1.744 1.742 -0.107 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.747 1.753 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.787 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.748 1.754 1.755 -0.099 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.788 1.861 -0.040 1.736 1.753 1.745 -0.097 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.752 1.759 -0.101 -0.104 -0.102
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 6.828 1.854 -0.042 1.771 1.759 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 1.768 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 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.766 1.761 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 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 6.824 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 6.831 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.137 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.148 0.304 0.292 1.979 1.967 1.969 1.982 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.337 0.234 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.204 0.233 0.243
19 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
20 11.152 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.219
21 11.147 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.164 0.337 0.247 1.964 1.975 1.969 1.978 1.948 0.010
0.008 0.010 0.007 0.009 0.233 0.233 0.235
37 11.210 0.399 0.206 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.235
38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.186 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 0.233
45 11.187 0.352 0.231 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.167 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.236
48 11.186 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 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 0.232
62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 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
65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.231 0.231
69 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.228 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 0.200 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 2.042 0.506 0.035 0.205 0.232 0.210 0.113 0.073 0.112
0.138 0.103 0.071 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 463 MB
siesta: ==============================
Begin CG move = 82
==============================
outcoor: Atomic coordinates (fractional):
0.46554002 0.42727271 0.38036709 1 1 O
0.48360447 0.91173583 0.37661801 1 2 O
0.98764731 0.16955453 0.37620358 1 3 O
0.98339492 0.67334316 0.37962959 1 4 O
0.64779289 0.16955337 0.37621325 1 5 O
0.65194509 0.67332519 0.37932331 1 6 O
0.81768877 0.42127095 0.37968655 1 7 O
0.81766695 0.92294300 0.37417983 1 8 O
0.16999226 0.42725091 0.38041737 1 9 O
0.15186489 0.91172126 0.37684794 1 10 O
0.31774074 0.15902894 0.37969529 1 11 O
0.31775588 0.64781989 0.38028411 1 12 O
0.65122179 0.33814086 0.36971443 2 13 Zn
0.65269634 0.83681394 0.36584223 2 14 Zn
0.98417299 0.33814891 0.36973012 2 15 Zn
0.98285041 0.83675916 0.36597126 2 16 Zn
0.31768778 0.30816516 0.36162592 2 17 Zn
0.31761324 0.82856352 0.36802015 2 18 Zn
0.48465477 0.07867310 0.36752247 2 19 Zn
0.50620929 0.59737722 0.36064377 2 20 Zn
0.15079509 0.07863459 0.36755387 2 21 Zn
0.12887549 0.59742822 0.36083042 2 22 Zn
0.81768966 0.09019515 0.36573286 2 23 Zn
0.81780336 0.58808828 0.36970973 2 24 Zn
0.64774243 0.33628996 0.32573243 1 25 O
0.65215622 0.82979146 0.32255414 1 26 O
0.98765691 0.33637167 0.32575432 1 27 O
0.98332830 0.82996553 0.32268807 1 28 O
0.31769217 0.33001951 0.32153659 1 29 O
0.31766018 0.82913424 0.32469715 1 30 O
0.48449193 0.08243347 0.32311199 1 31 O
0.48467038 0.58403741 0.32049919 1 32 O
0.15098916 0.08231627 0.32315548 1 33 O
0.15072571 0.58412246 0.32066619 1 34 O
0.81764729 0.08813413 0.32223308 1 35 O
0.81762922 0.58054819 0.32460772 1 36 O
0.81771614 0.41286937 0.31091549 2 37 Zn
0.81772842 0.92032162 0.30964790 2 38 Zn
0.14970120 0.41335386 0.30887497 2 39 Zn
0.15125375 0.91362863 0.30975998 2 40 Zn
0.48567723 0.41323236 0.30886778 2 41 Zn
0.48412694 0.91362811 0.30979128 2 42 Zn
0.64932623 0.17097256 0.30939895 2 43 Zn
0.65977863 0.66414803 0.30772776 2 44 Zn
0.31769358 0.16058547 0.30778409 2 45 Zn
0.31761857 0.67044542 0.30739787 2 46 Zn
0.98612825 0.17097246 0.30946514 2 47 Zn
0.97569217 0.66438193 0.30785946 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
0.31784533 0.50072343 0.39192146 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 83
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -7.2963 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2424 -117981.2471 -117981.3226 0.0033 -5.0708
Dipole moment in unit cell = 0.0000 0.0000 -7.0645 D
Electric field for dipole correction = 0.000000 0.000000 0.001953 Ry/Bohr/e
siesta: 2 -117981.2526 -117981.2441 -117981.3196 0.0502 -5.0902
Dipole moment in unit cell = 0.0000 0.0000 -7.2876 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 3 -117981.2424 -117981.2470 -117981.3261 0.0015 -5.0718
Dipole moment in unit cell = 0.0000 0.0000 -7.2875 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 4 -117981.2424 -117981.2469 -117981.3224 0.0015 -5.0718
Dipole moment in unit cell = 0.0000 0.0000 -7.2843 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: 5 -117981.2424 -117981.2459 -117981.3214 0.0011 -5.0723
Dipole moment in unit cell = 0.0000 0.0000 -7.2799 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 6 -117981.2423 -117981.2450 -117981.3204 0.0007 -5.0729
Dipole moment in unit cell = 0.0000 0.0000 -7.2786 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117981.2423 -117981.2443 -117981.3199 0.0006 -5.0730
Dipole moment in unit cell = 0.0000 0.0000 -7.2867 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 8 -117981.2423 -117981.2437 -117981.3193 0.0005 -5.0720
Dipole moment in unit cell = 0.0000 0.0000 -7.2870 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 9 -117981.2423 -117981.2432 -117981.3187 0.0003 -5.0719
Dipole moment in unit cell = 0.0000 0.0000 -7.2880 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2432
siesta: Atomic forces (eV/Ang):
1 -0.018042 0.006944 -0.002712
2 -0.011056 -0.006776 -0.008640
3 -0.013707 -0.002817 -0.005739
4 -0.013264 -0.013921 0.004079
5 0.008251 -0.000596 -0.005064
6 0.004603 -0.019295 0.011354
7 0.001287 0.021140 0.030306
8 0.005023 -0.008856 -0.000366
9 0.021918 0.008521 -0.000512
10 0.007111 0.005718 -0.015439
11 0.000750 0.009385 -0.011762
12 0.002648 0.024863 -0.015371
13 0.014969 0.003772 -0.004441
14 -0.003117 -0.009295 0.021414
15 -0.010297 0.004819 -0.008918
16 0.002346 -0.004325 0.006446
17 0.000292 0.007033 0.007164
18 0.001840 0.003053 -0.001480
19 -0.000893 0.003086 0.008696
20 0.025871 0.005174 -0.011178
21 0.001327 -0.014728 0.005914
22 -0.007975 -0.002182 0.017259
23 0.005861 0.006792 0.009242
24 -0.000716 -0.001648 -0.001142
25 0.012093 -0.008425 0.003742
26 0.006555 -0.013137 -0.009158
27 -0.006501 -0.010353 0.004815
28 -0.006934 -0.011964 -0.009071
29 -0.004520 0.000672 0.002724
30 -0.000944 0.003656 -0.003546
31 -0.001946 -0.003351 -0.002742
32 -0.006253 -0.002030 -0.011991
33 0.002795 -0.001810 0.001272
34 0.007411 -0.008279 -0.004206
35 0.000383 0.004610 -0.000537
36 0.005866 -0.008230 0.006936
37 -0.000171 0.002016 0.012230
38 0.004833 0.001581 0.001324
39 -0.002172 -0.010068 0.010048
40 -0.012368 0.002977 0.013019
41 0.004332 -0.012413 0.007217
42 0.010046 0.004092 0.005258
43 -0.006588 0.009211 -0.011277
44 -0.009231 0.001165 -0.009997
45 -0.000998 -0.002360 -0.009302
46 -0.002633 0.003603 0.002882
47 0.008575 0.003669 -0.002740
48 0.009924 -0.013597 0.004857
49 -0.001077 -0.012565 0.754568
50 0.001344 -0.012013 0.251087
51 0.002144 -0.007202 0.123180
52 0.073365 -0.040977 0.379361
53 -0.001126 -0.012934 0.111066
54 -0.073531 -0.047873 0.379959
55 -0.055655 0.123408 0.605470
56 0.053730 -0.019601 0.198057
57 0.051554 0.117697 0.541230
58 -0.054948 -0.028736 0.143721
59 -0.002531 0.021424 0.195064
60 -0.003059 0.043296 0.021815
61 -0.013957 0.034364 0.139758
62 -0.006197 -0.063110 -0.050087
63 0.080776 0.007964 0.065511
64 0.024507 0.005638 0.036704
65 -0.058155 0.004884 0.068822
66 -0.010299 0.004064 0.042173
67 -0.001714 -0.039917 -0.101430
68 0.000880 0.055333 -0.147884
69 -0.055385 -0.066379 -0.107965
70 -0.026759 0.051105 -0.041088
71 0.060763 -0.065639 -0.115248
72 0.028496 0.057909 -0.043327
73 0.001788 0.003709 -0.053849
74 -0.000541 0.013686 -0.021364
75 -0.005662 0.003290 -0.033713
76 -0.000797 0.013219 0.003426
77 0.008317 0.002708 -0.037104
78 0.006233 0.011109 -0.006082
79 0.000191 0.007052 0.024507
80 0.000107 -0.011949 0.011820
81 0.007780 0.014803 -0.009139
82 0.005705 -0.012471 0.013219
83 -0.005253 0.015177 -0.004276
84 -0.004310 -0.014932 0.019817
85 -0.005613 0.035436 0.100302
86 -0.004513 0.038254 0.079865
87 -0.001772 0.034763 0.092050
88 -0.003727 0.042018 0.080410
89 0.005265 0.033828 0.108042
90 0.005268 0.037828 0.085744
91 -0.008578 -0.025577 -0.102398
92 -0.001089 -0.012958 -0.108376
93 0.000302 -0.026727 -0.098837
94 0.000884 -0.009258 -0.103897
95 0.007355 -0.028351 -0.110425
96 -0.000319 -0.007684 -0.104954
97 0.000186 0.023614 0.155900
98 0.001014 0.019728 0.159639
99 0.001430 0.022847 0.152582
100 0.001514 0.020989 0.158498
101 -0.001076 0.021665 0.152189
102 -0.000895 0.020353 0.158931
103 0.002142 -0.015340 0.013001
104 0.002170 -0.020763 0.015091
105 -0.003060 -0.014945 0.014822
106 -0.001417 -0.018995 0.013554
107 0.001289 -0.013907 0.015993
108 0.000442 -0.018197 0.017265
109 0.001614 -0.170417 -0.168388
110 0.000955 -0.169315 -0.171974
111 -0.001601 -0.169428 -0.168739
112 -0.000960 -0.168696 -0.171515
113 -0.001077 -0.168349 -0.168433
114 -0.000923 -0.170572 -0.171007
115 -0.001870 0.067996 -0.202085
116 -0.001855 0.071395 -0.203392
117 0.001069 0.067603 -0.200813
118 -0.000064 0.069636 -0.204301
119 0.000502 0.065786 -0.204720
120 0.000051 0.070996 -0.203196
121 -0.000609 0.067625 -0.342096
122 -0.000455 0.066180 -0.339000
123 0.000029 0.068514 -0.337059
124 0.000271 0.067199 -0.335890
125 0.000440 0.066997 -0.349999
126 0.000376 0.064869 -0.350327
127 -0.000085 -0.029887 -0.205300
128 -0.000026 -0.030581 -0.207530
129 0.000040 -0.030769 -0.210274
130 -0.000042 -0.031059 -0.209716
131 0.000058 -0.028763 -0.196997
132 -0.000000 -0.028961 -0.195920
133 -0.004372 -0.044492 -0.003098
----------------------------------------
Tot 0.051978 -0.175239 -1.188133
----------------------------------------
Max 0.754568
Res 0.097789 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.044492 constrained
Stress-tensor-Voigt (kbar): -19.30 -18.71 -8.97 0.02 -0.44 -0.00
(Free)E + p*V (eV/cell) -117929.5074
Target enthalpy (eV/cell) -117981.3186
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.021 1.737 1.745 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.741 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.751 1.863 -0.033 1.632 1.868 1.672 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.752 1.862 -0.033 1.633 1.870 1.671 -0.077 -0.133 -0.074
0.006 0.007 0.005 0.007 0.006
7 6.758 1.846 -0.028 1.625 1.925 1.655 -0.075 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.815 -0.020 1.737 1.745 1.736 -0.096 -0.084 -0.101
0.007 0.004 0.003 0.006 0.008
10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.770 1.818 -0.023 1.747 1.744 1.742 -0.107 -0.085 -0.095
0.009 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.759 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.747 1.753 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.797 1.858 -0.040 1.757 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.748 1.754 1.755 -0.099 -0.109 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.789 1.861 -0.040 1.736 1.753 1.745 -0.097 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.752 1.758 -0.101 -0.104 -0.102
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 6.828 1.854 -0.042 1.771 1.759 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 1.768 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 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.766 1.761 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.760 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 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 6.824 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 6.831 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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.307 0.260 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.157 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.137 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.148 0.304 0.292 1.979 1.967 1.969 1.982 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.145 0.337 0.234 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.243
19 11.146 0.329 0.247 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
20 11.152 0.297 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.219
21 11.147 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.164 0.337 0.247 1.964 1.975 1.969 1.978 1.948 0.010
0.008 0.010 0.007 0.009 0.233 0.233 0.235
37 11.210 0.399 0.205 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.235
38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.170 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.192 0.378 0.214 1.974 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.378 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.186 0.348 0.234 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.233 0.230 0.233
45 11.187 0.352 0.231 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.167 0.335 0.236 1.975 1.978 1.973 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.236
48 11.186 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 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 0.232
62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 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
65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 0.230 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 0.231 0.231 0.231
69 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.200 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 2.042 0.505 0.035 0.205 0.232 0.210 0.113 0.073 0.111
0.138 0.103 0.071 0.105 0.140
mulliken: Qtot = 1125.000
cgvc: Finished line minimization 32. Mean atomic displacement = 0.0022
* Maximum dynamic memory allocated = 464 MB
siesta: ==============================
Begin CG move = 83
==============================
outcoor: Atomic coordinates (fractional):
0.46545381 0.42727855 0.38035193 1 1 O
0.48354473 0.91170513 0.37658745 1 2 O
0.98750539 0.16949480 0.37618658 1 3 O
0.98331514 0.67328585 0.37965952 1 4 O
0.64789246 0.16953448 0.37620147 1 5 O
0.65191510 0.67314814 0.37937706 1 6 O
0.81767981 0.42143388 0.37980283 1 7 O
0.81766056 0.92289303 0.37417221 1 8 O
0.17009235 0.42727600 0.38040398 1 9 O
0.15190418 0.91172597 0.37680281 1 10 O
0.31775546 0.15908380 0.37967315 1 11 O
0.31776894 0.64793005 0.38024728 1 12 O
0.65131158 0.33819635 0.36972020 2 13 Zn
0.65267158 0.83671245 0.36588080 2 14 Zn
0.98410597 0.33821376 0.36972662 2 15 Zn
0.98288546 0.83673937 0.36597252 2 16 Zn
0.31769108 0.30824112 0.36161188 2 17 Zn
0.31762290 0.82858923 0.36801497 2 18 Zn
0.48467317 0.07873566 0.36752966 2 19 Zn
0.50638102 0.59741570 0.36060048 2 20 Zn
0.15081503 0.07868353 0.36756697 2 21 Zn
0.12883570 0.59743347 0.36085350 2 22 Zn
0.81773132 0.09026375 0.36572429 2 23 Zn
0.81780329 0.58804160 0.36972910 2 24 Zn
0.64793566 0.33624772 0.32573507 1 25 O
0.65213717 0.82956987 0.32255627 1 26 O
0.98748016 0.33630799 0.32575401 1 27 O
0.98335984 0.82975139 0.32266898 1 28 O
0.31768683 0.33007936 0.32152739 1 29 O
0.31765482 0.82912476 0.32468298 1 30 O
0.48454712 0.08243934 0.32311184 1 31 O
0.48470935 0.58401539 0.32045488 1 32 O
0.15095092 0.08235631 0.32316097 1 33 O
0.15080986 0.58402357 0.32064496 1 34 O
0.81763677 0.08789591 0.32220396 1 35 O
0.81775307 0.58039942 0.32467545 1 36 O
0.81771446 0.41287539 0.31089398 2 37 Zn
0.81777252 0.92020223 0.30964262 2 38 Zn
0.14962372 0.41323402 0.30889376 2 39 Zn
0.15115891 0.91368389 0.30977161 2 40 Zn
0.48578176 0.41311121 0.30888239 2 41 Zn
0.48421746 0.91366721 0.30980111 2 42 Zn
0.64938761 0.17107102 0.30938347 2 43 Zn
0.65981346 0.66406525 0.30771641 2 44 Zn
0.31766903 0.16058092 0.30779402 2 45 Zn
0.31763261 0.67043303 0.30740140 2 46 Zn
0.98608814 0.17102411 0.30946090 2 47 Zn
0.97578695 0.66413389 0.30785992 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
0.31784594 0.50057698 0.39191760 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 84
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -7.2338 D
Electric field for dipole correction = 0.000000 0.000000 0.001999 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2431 -117981.2365 -117981.3119 0.0081 -5.0750
Dipole moment in unit cell = 0.0000 0.0000 -8.7627 D
Electric field for dipole correction = 0.000000 0.000000 0.002422 Ry/Bohr/e
siesta: 2 -117981.4375 -117981.2131 -117981.2893 0.4180 -4.8339
Dipole moment in unit cell = 0.0000 0.0000 -7.2967 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: 3 -117981.2433 -117981.2360 -117981.3084 0.0040 -5.0692
Dipole moment in unit cell = 0.0000 0.0000 -7.2953 D
Electric field for dipole correction = 0.000000 0.000000 0.002016 Ry/Bohr/e
siesta: 4 -117981.2433 -117981.2361 -117981.3110 0.0039 -5.0694
Dipole moment in unit cell = 0.0000 0.0000 -7.2780 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 5 -117981.2428 -117981.2367 -117981.3117 0.0034 -5.0715
Dipole moment in unit cell = 0.0000 0.0000 -7.2792 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 6 -117981.2428 -117981.2386 -117981.3141 0.0021 -5.0725
Dipole moment in unit cell = 0.0000 0.0000 -7.2781 D
Electric field for dipole correction = 0.000000 0.000000 0.002012 Ry/Bohr/e
siesta: 7 -117981.2429 -117981.2389 -117981.3144 0.0020 -5.0727
Dipole moment in unit cell = 0.0000 0.0000 -7.2866 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 8 -117981.2427 -117981.2407 -117981.3162 0.0016 -5.0719
Dipole moment in unit cell = 0.0000 0.0000 -7.2879 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 9 -117981.2427 -117981.2409 -117981.3164 0.0012 -5.0717
Dipole moment in unit cell = 0.0000 0.0000 -7.2852 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 10 -117981.2427 -117981.2417 -117981.3171 0.0008 -5.0719
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: 11 -117981.2427 -117981.2422 -117981.3176 0.0004 -5.0721
Dipole moment in unit cell = 0.0000 0.0000 -7.2867 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2422
siesta: Atomic forces (eV/Ang):
1 0.010305 -0.002628 -0.007667
2 0.003066 0.008539 -0.004945
3 0.008058 0.019159 0.000482
4 -0.003275 -0.002057 0.000730
5 -0.000524 0.010016 -0.001557
6 0.005756 -0.002726 0.012397
7 0.005095 -0.013702 0.019744
8 0.004798 0.001921 -0.002922
9 -0.013932 -0.006962 -0.002130
10 -0.000370 0.009986 -0.012325
11 0.000317 0.013004 -0.008271
12 0.004421 -0.031040 0.003025
13 0.015066 -0.004540 0.000994
14 0.001865 -0.008398 0.006637
15 -0.016003 -0.009269 0.000155
16 -0.005187 -0.012796 0.001697
17 0.001366 -0.003620 0.007792
18 -0.001403 -0.011065 -0.009597
19 0.001891 -0.011603 0.004020
20 -0.004957 -0.003026 -0.010282
21 -0.007021 -0.020272 -0.001437
22 -0.000125 0.005856 -0.014682
23 -0.009789 -0.021906 0.002891
24 -0.003761 0.010917 -0.005956
25 0.001317 -0.004350 0.008278
26 0.010107 0.006914 -0.002652
27 0.003011 -0.004833 0.010553
28 -0.008347 -0.001618 -0.002387
29 -0.000974 -0.008947 0.003522
30 -0.000648 0.009844 -0.004189
31 -0.002908 0.003585 -0.004206
32 -0.005777 -0.011203 -0.003020
33 0.002452 -0.000319 0.000380
34 0.001664 -0.011400 0.019605
35 0.001171 0.032901 0.005364
36 -0.011341 0.005399 -0.013400
37 0.001589 0.003945 0.008206
38 -0.005750 -0.004903 0.004851
39 -0.002011 0.005261 -0.009183
40 0.003543 -0.005729 0.007835
41 0.001350 0.009580 -0.009370
42 0.000115 -0.003847 0.004697
43 -0.006636 -0.026950 0.001302
44 0.009365 -0.004114 -0.001461
45 0.005653 -0.003321 -0.012280
46 -0.005640 0.007737 -0.002498
47 0.002628 -0.016045 -0.001054
48 -0.011785 -0.003407 0.002440
49 -0.001320 -0.012746 0.752929
50 0.001146 -0.012420 0.247940
51 0.000844 -0.009052 0.128829
52 0.071945 -0.040132 0.381295
53 0.000364 -0.014826 0.116078
54 -0.071681 -0.047631 0.381415
55 -0.054462 0.124821 0.603473
56 0.054705 -0.021231 0.194615
57 0.050262 0.118554 0.540638
58 -0.054972 -0.031188 0.143527
59 -0.002388 0.021638 0.197969
60 -0.002691 0.043010 0.020756
61 -0.013416 0.032792 0.140162
62 -0.005413 -0.061215 -0.052043
63 0.079407 0.006730 0.066257
64 0.022581 0.005015 0.038178
65 -0.057349 0.003731 0.069441
66 -0.008930 0.003474 0.043475
67 -0.002098 -0.039183 -0.100092
68 0.000536 0.054943 -0.145267
69 -0.052450 -0.065923 -0.109200
70 -0.026303 0.050907 -0.039471
71 0.058254 -0.064699 -0.117302
72 0.028367 0.058822 -0.042738
73 0.001684 0.003804 -0.053566
74 -0.000699 0.013406 -0.021291
75 -0.005350 0.003558 -0.033719
76 -0.000514 0.013229 0.003136
77 0.008164 0.002987 -0.037382
78 0.006162 0.011062 -0.006788
79 0.000293 0.007058 0.024005
80 0.000178 -0.011769 0.011108
81 0.007240 0.014686 -0.009217
82 0.005674 -0.012588 0.012929
83 -0.004806 0.015047 -0.004143
84 -0.004346 -0.015109 0.019717
85 -0.005392 0.035433 0.100194
86 -0.004218 0.038271 0.079935
87 -0.001857 0.034878 0.092078
88 -0.003844 0.042068 0.080852
89 0.005125 0.033788 0.107759
90 0.005080 0.037829 0.085593
91 -0.008382 -0.025448 -0.102129
92 -0.000938 -0.013013 -0.108168
93 0.000385 -0.026783 -0.099009
94 0.000959 -0.009369 -0.103873
95 0.007077 -0.028296 -0.110266
96 -0.000548 -0.007773 -0.104826
97 0.000199 0.023598 0.155801
98 0.001049 0.019677 0.159496
99 0.001380 0.022872 0.152568
100 0.001406 0.020967 0.158447
101 -0.001037 0.021692 0.152199
102 -0.000829 0.020318 0.158928
103 0.002126 -0.015308 0.013042
104 0.002150 -0.020716 0.015129
105 -0.002994 -0.014946 0.014765
106 -0.001381 -0.018963 0.013506
107 0.001228 -0.013916 0.015904
108 0.000404 -0.018174 0.017166
109 0.001567 -0.170432 -0.168375
110 0.000907 -0.169306 -0.171933
111 -0.001563 -0.169450 -0.168715
112 -0.000930 -0.168697 -0.171455
113 -0.001069 -0.168355 -0.168450
114 -0.000904 -0.170550 -0.171045
115 -0.001823 0.068011 -0.202109
116 -0.001812 0.071390 -0.203373
117 0.001034 0.067614 -0.200854
118 -0.000091 0.069632 -0.204304
119 0.000486 0.065795 -0.204691
120 0.000037 0.070982 -0.203131
121 -0.000582 0.067599 -0.342244
122 -0.000440 0.066146 -0.339163
123 0.000023 0.068473 -0.337197
124 0.000269 0.067172 -0.336029
125 0.000428 0.066961 -0.350151
126 0.000374 0.064825 -0.350484
127 -0.000085 -0.029859 -0.205079
128 -0.000026 -0.030550 -0.207309
129 0.000040 -0.030740 -0.210052
130 -0.000043 -0.031027 -0.209495
131 0.000058 -0.028736 -0.196776
132 -0.000000 -0.028931 -0.195699
133 0.010144 0.045139 -0.014612
----------------------------------------
Tot 0.009577 -0.160682 -1.231853
----------------------------------------
Max 0.752929
Res 0.097738 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.045139 constrained
Stress-tensor-Voigt (kbar): -19.31 -18.70 -8.93 0.01 -0.47 -0.01
(Free)E + p*V (eV/cell) -117929.5390
Target enthalpy (eV/cell) -117981.3177
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.021 1.737 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.003 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.863 -0.033 1.632 1.868 1.671 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.752 1.863 -0.033 1.633 1.870 1.672 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.758 1.847 -0.028 1.625 1.925 1.655 -0.075 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.003 0.006 0.008
10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.768 1.817 -0.023 1.745 1.744 1.742 -0.106 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.747 1.753 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.756 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.747 1.754 1.755 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.788 1.861 -0.040 1.736 1.753 1.745 -0.097 -0.107 -0.097
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.752 1.759 -0.101 -0.104 -0.102
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 6.828 1.854 -0.042 1.771 1.759 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 1.752 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 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.766 1.761 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.766 1.760 1.766 -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 -0.105
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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.158 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.158 0.363 0.220 1.970 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.137 0.308 0.259 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.243
19 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
20 11.152 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.220
21 11.147 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.336 0.247 1.964 1.975 1.969 1.978 1.948 0.010
0.008 0.010 0.007 0.009 0.233 0.234 0.235
37 11.210 0.398 0.206 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.235
38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.192 0.379 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.379 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.187 0.348 0.234 1.976 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 0.233
45 11.187 0.352 0.231 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.167 0.334 0.236 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.229
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.236
48 11.186 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 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 0.232
62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 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
65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.006 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 0.228 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 0.200 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 2.042 0.505 0.035 0.205 0.232 0.210 0.113 0.073 0.111
0.138 0.103 0.071 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 466 MB
siesta: ==============================
Begin CG move = 84
==============================
outcoor: Atomic coordinates (fractional):
0.46547170 0.42727734 0.38035508 1 1 O
0.48355713 0.91171150 0.37659380 1 2 O
0.98753485 0.16950720 0.37619011 1 3 O
0.98333170 0.67329775 0.37965331 1 4 O
0.64787179 0.16953840 0.37620392 1 5 O
0.65192133 0.67318489 0.37936590 1 6 O
0.81768167 0.42140006 0.37977869 1 7 O
0.81766189 0.92290341 0.37417379 1 8 O
0.17007157 0.42727079 0.38040676 1 9 O
0.15189603 0.91172500 0.37681218 1 10 O
0.31775241 0.15907241 0.37967775 1 11 O
0.31776623 0.64790718 0.38025493 1 12 O
0.65129294 0.33818483 0.36971901 2 13 Zn
0.65267672 0.83673351 0.36587279 2 14 Zn
0.98411988 0.33820030 0.36972735 2 15 Zn
0.98287819 0.83674348 0.36597226 2 16 Zn
0.31769039 0.30822535 0.36161479 2 17 Zn
0.31762090 0.82858390 0.36801605 2 18 Zn
0.48466935 0.07872268 0.36752817 2 19 Zn
0.50634538 0.59740771 0.36060947 2 20 Zn
0.15081089 0.07867337 0.36756425 2 21 Zn
0.12884396 0.59743238 0.36084871 2 22 Zn
0.81772267 0.09024951 0.36572607 2 23 Zn
0.81780331 0.58805129 0.36972508 2 24 Zn
0.64789555 0.33625649 0.32573453 1 25 O
0.65214113 0.82961586 0.32255583 1 26 O
0.98751685 0.33632121 0.32575408 1 27 O
0.98335329 0.82979584 0.32267294 1 28 O
0.31768794 0.33006694 0.32152930 1 29 O
0.31765594 0.82912673 0.32468592 1 30 O
0.48453566 0.08243812 0.32311188 1 31 O
0.48470126 0.58401996 0.32046408 1 32 O
0.15095885 0.08234799 0.32315983 1 33 O
0.15079239 0.58404409 0.32064937 1 34 O
0.81763896 0.08794536 0.32221001 1 35 O
0.81772736 0.58043030 0.32466139 1 36 O
0.81771481 0.41287414 0.31089845 2 37 Zn
0.81776336 0.92022701 0.30964372 2 38 Zn
0.14963980 0.41325889 0.30888986 2 39 Zn
0.15117860 0.91367242 0.30976919 2 40 Zn
0.48576006 0.41313635 0.30887936 2 41 Zn
0.48419867 0.91365910 0.30979907 2 42 Zn
0.64937487 0.17105059 0.30938669 2 43 Zn
0.65980623 0.66408243 0.30771877 2 44 Zn
0.31767413 0.16058187 0.30779196 2 45 Zn
0.31762969 0.67043560 0.30740067 2 46 Zn
0.98609647 0.17101339 0.30946178 2 47 Zn
0.97576728 0.66418537 0.30785982 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
0.31784581 0.50060738 0.39191840 4 133 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 798 10806 12516
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 85
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -7.2978 D
Electric field for dipole correction = 0.000000 0.000000 0.002017 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -117981.2429 -117981.2437 -117981.3192 0.0019 -5.0711
Dipole moment in unit cell = 0.0000 0.0000 -6.9011 D
Electric field for dipole correction = 0.000000 0.000000 0.001907 Ry/Bohr/e
siesta: 2 -117981.2664 -117981.2462 -117981.3214 0.0412 -5.0991
Dipole moment in unit cell = 0.0000 0.0000 -7.2891 D
Electric field for dipole correction = 0.000000 0.000000 0.002015 Ry/Bohr/e
siesta: 3 -117981.2428 -117981.2438 -117981.3272 0.0006 -5.0719
Dipole moment in unit cell = 0.0000 0.0000 -7.2848 D
Electric field for dipole correction = 0.000000 0.000000 0.002014 Ry/Bohr/e
siesta: 4 -117981.2427 -117981.2438 -117981.3192 0.0005 -5.0722
Dipole moment in unit cell = 0.0000 0.0000 -7.2845 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
siesta: E_KS(eV) = -117981.2434
siesta: Atomic forces (eV/Ang):
1 0.004339 0.000666 -0.007386
2 0.000695 0.005475 -0.008231
3 0.003115 0.014482 -0.001559
4 -0.005306 -0.004461 0.002112
5 0.001066 0.007119 -0.003041
6 0.004530 -0.007259 0.015056
7 0.004166 -0.006640 0.028336
8 0.003984 -0.001150 -0.003950
9 -0.007407 -0.002077 -0.002697
10 0.000770 0.009256 -0.015178
11 0.000368 0.012295 -0.010361
12 0.004012 -0.019334 -0.003832
13 0.015587 -0.002393 -0.001450
14 0.001590 -0.007778 0.011091
15 -0.015394 -0.006260 -0.003666
16 -0.003314 -0.010530 0.003055
17 0.001128 -0.001670 0.007709
18 -0.000622 -0.008946 -0.006192
19 0.001401 -0.008092 0.006422
20 0.000825 -0.000330 -0.016979
21 -0.005111 -0.018598 0.002185
22 -0.001433 0.006450 -0.007203
23 -0.006473 -0.015101 0.003625
24 -0.002859 0.008927 -0.008700
25 0.004445 -0.005891 0.008153
26 0.008957 0.000769 -0.003564
27 0.000203 -0.006526 0.010162
28 -0.008312 -0.005427 -0.004478
29 -0.001596 -0.005971 0.002638
30 -0.000756 0.008424 -0.005131
31 -0.002474 0.001996 -0.003738
32 -0.006028 -0.009727 -0.005800
33 0.002714 -0.000258 0.000360
34 0.003300 -0.011105 0.013736
35 0.000435 0.024420 0.003858
36 -0.007674 0.002381 -0.005199
37 0.000638 0.007187 0.003855
38 -0.003792 -0.002094 0.004702
39 -0.002644 0.001765 -0.006470
40 0.000413 -0.003154 0.009392
41 0.001840 0.002758 -0.002758
42 0.003011 -0.001157 0.005690
43 -0.010612 -0.017535 -0.003161
44 0.006250 -0.005252 -0.004890
45 0.003536 -0.004097 -0.011262
46 -0.005094 0.007239 0.000395
47 0.003825 -0.011116 -0.001346
48 -0.006612 -0.010034 0.003650
49 -0.001314 -0.012748 0.753784
50 0.000986 -0.011972 0.248440
51 0.001046 -0.008552 0.127652
52 0.072520 -0.040243 0.380670
53 0.000102 -0.014216 0.115154
54 -0.072256 -0.047583 0.380901
55 -0.054902 0.124293 0.604149
56 0.054870 -0.020929 0.195535
57 0.050614 0.118324 0.540914
58 -0.055755 -0.029975 0.143587
59 -0.002266 0.021657 0.197555
60 -0.002719 0.043085 0.020452
61 -0.013434 0.032941 0.140027
62 -0.005464 -0.061356 -0.051761
63 0.079547 0.006801 0.066066
64 0.022692 0.005103 0.037960
65 -0.057470 0.003773 0.069313
66 -0.008965 0.003496 0.043334
67 -0.002061 -0.039249 -0.100292
68 0.000563 0.054954 -0.145537
69 -0.052741 -0.066011 -0.109074
70 -0.026210 0.050916 -0.039686
71 0.058527 -0.064800 -0.117112
72 0.028273 0.058777 -0.042834
73 0.001683 0.003794 -0.053584
74 -0.000668 0.013413 -0.021129
75 -0.005387 0.003550 -0.033686
76 -0.000441 0.013204 0.003106
77 0.008186 0.002974 -0.037324
78 0.006060 0.011021 -0.006782
79 0.000281 0.006999 0.024028
80 0.000173 -0.011743 0.011108
81 0.007270 0.014727 -0.009100
82 0.005629 -0.012573 0.012920
83 -0.004833 0.015065 -0.004036
84 -0.004289 -0.015094 0.019710
85 -0.005409 0.035427 0.100205
86 -0.004224 0.038271 0.079938
87 -0.001856 0.034865 0.092064
88 -0.003838 0.042064 0.080867
89 0.005137 0.033787 0.107785
90 0.005085 0.037838 0.085620
91 -0.008384 -0.025444 -0.102176
92 -0.000953 -0.013020 -0.108200
93 0.000379 -0.026779 -0.099038
94 0.000953 -0.009377 -0.103891
95 0.007088 -0.028293 -0.110303
96 -0.000521 -0.007785 -0.104855
97 0.000195 0.023599 0.155817
98 0.001047 0.019707 0.159492
99 0.001386 0.022872 0.152580
100 0.001418 0.020981 0.158448
101 -0.001044 0.021688 0.152214
102 -0.000827 0.020334 0.158924
103 0.002122 -0.015331 0.013051
104 0.002151 -0.020739 0.015124
105 -0.002993 -0.014973 0.014773
106 -0.001388 -0.018986 0.013497
107 0.001233 -0.013936 0.015911
108 0.000407 -0.018187 0.017168
109 0.001570 -0.170420 -0.168418
110 0.000907 -0.169290 -0.171971
111 -0.001568 -0.169438 -0.168755
112 -0.000929 -0.168682 -0.171496
113 -0.001067 -0.168339 -0.168484
114 -0.000907 -0.170536 -0.171071
115 -0.001827 0.068001 -0.202128
116 -0.001811 0.071386 -0.203404
117 0.001039 0.067610 -0.200873
118 -0.000089 0.069629 -0.204337
119 0.000486 0.065786 -0.204715
120 0.000040 0.070978 -0.203169
121 -0.000585 0.067645 -0.341992
122 -0.000441 0.066191 -0.338912
123 0.000020 0.068523 -0.336954
124 0.000270 0.067212 -0.335780
125 0.000427 0.067002 -0.349909
126 0.000369 0.064867 -0.350236
127 -0.000084 -0.029901 -0.205394
128 -0.000025 -0.030595 -0.207630
129 0.000040 -0.030781 -0.210366
130 -0.000043 -0.031071 -0.209814
131 0.000058 -0.028778 -0.197092
132 -0.000001 -0.028975 -0.196019
133 0.007871 0.022632 -0.009261
----------------------------------------
Tot 0.012358 -0.167293 -1.230775
----------------------------------------
Max 0.753784
Res 0.097697 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.028336 constrained
Stress-tensor-Voigt (kbar): -19.32 -18.71 -8.94 0.01 -0.46 -0.01
(Free)E + p*V (eV/cell) -117929.5243
Target enthalpy (eV/cell) -117981.3189
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.760 1.815 -0.021 1.737 1.744 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.003 0.006 0.008
2 6.748 1.847 -0.027 1.662 1.903 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.742 1.846 -0.026 1.644 1.898 1.641 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
4 6.750 1.863 -0.033 1.632 1.868 1.671 -0.077 -0.132 -0.074
0.006 0.007 0.006 0.007 0.006
5 6.741 1.846 -0.026 1.644 1.898 1.640 -0.075 -0.137 -0.077
0.006 0.006 0.003 0.006 0.007
6 6.752 1.863 -0.033 1.633 1.870 1.672 -0.077 -0.133 -0.074
0.006 0.007 0.006 0.007 0.006
7 6.758 1.847 -0.028 1.625 1.925 1.655 -0.075 -0.143 -0.075
0.007 0.006 0.004 0.006 0.006
8 6.738 1.847 -0.025 1.635 1.888 1.651 -0.076 -0.134 -0.076
0.007 0.006 0.004 0.006 0.007
9 6.760 1.816 -0.021 1.737 1.745 1.737 -0.096 -0.084 -0.102
0.007 0.004 0.004 0.006 0.008
10 6.747 1.847 -0.027 1.662 1.902 1.623 -0.078 -0.138 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.746 1.865 -0.033 1.661 1.873 1.631 -0.071 -0.133 -0.078
0.006 0.006 0.005 0.007 0.007
12 6.769 1.817 -0.023 1.745 1.744 1.742 -0.106 -0.085 -0.095
0.008 0.007 0.004 0.004 0.006
25 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.097
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.040 1.747 1.754 1.749 -0.100 -0.107 -0.100
0.006 0.007 0.005 0.008 0.007
27 6.793 1.859 -0.040 1.760 1.739 1.746 -0.101 -0.105 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.794 1.859 -0.040 1.747 1.753 1.749 -0.100 -0.107 -0.100
0.006 0.008 0.005 0.008 0.007
29 6.831 1.859 -0.046 1.784 1.746 1.771 -0.111 -0.102 -0.106
0.007 0.008 0.006 0.008 0.007
30 6.796 1.858 -0.040 1.756 1.739 1.755 -0.099 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
32 6.822 1.860 -0.045 1.775 1.739 1.774 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.788 1.859 -0.039 1.746 1.751 1.740 -0.099 -0.107 -0.096
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.045 1.774 1.739 1.773 -0.107 -0.100 -0.108
0.007 0.008 0.006 0.008 0.007
35 6.801 1.860 -0.042 1.747 1.754 1.755 -0.099 -0.108 -0.100
0.007 0.008 0.005 0.008 0.006
36 6.788 1.861 -0.040 1.736 1.753 1.745 -0.097 -0.107 -0.096
0.006 0.008 0.006 0.007 0.006
49 6.808 1.855 -0.040 1.757 1.752 1.759 -0.101 -0.104 -0.102
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 6.828 1.854 -0.042 1.771 1.759 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 1.752 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 1.772 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 6.811 1.856 -0.041 1.756 1.756 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 1.766 1.761 1.766 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
57 6.811 1.856 -0.041 1.757 1.755 1.761 -0.101 -0.107 -0.101
0.007 0.008 0.006 0.008 0.007
58 6.824 1.856 -0.043 1.766 1.760 1.766 -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 -0.105
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 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -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 6.816 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 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.817 1.855 -0.041 1.766 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 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.158 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
14 11.136 0.308 0.260 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
15 11.158 0.362 0.220 1.969 1.980 1.970 1.981 1.961 0.009
0.007 0.009 0.006 0.009 0.231 0.229 0.213
16 11.137 0.308 0.259 1.955 1.972 1.963 1.972 1.951 0.010
0.009 0.011 0.010 0.011 0.232 0.238 0.235
17 11.147 0.303 0.292 1.979 1.967 1.969 1.982 1.969 0.006
0.007 0.009 0.006 0.004 0.223 0.231 0.200
18 11.144 0.336 0.234 1.956 1.981 1.968 1.977 1.969 0.008
0.006 0.010 0.008 0.009 0.205 0.233 0.243
19 11.146 0.329 0.246 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
20 11.152 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.208 0.231 0.220
21 11.147 0.330 0.246 1.949 1.975 1.965 1.976 1.960 0.010
0.009 0.011 0.008 0.011 0.234 0.235 0.229
22 11.153 0.298 0.298 1.971 1.977 1.968 1.971 1.977 0.004
0.007 0.009 0.007 0.006 0.209 0.232 0.220
23 11.130 0.318 0.249 1.955 1.974 1.960 1.973 1.955 0.011
0.009 0.011 0.009 0.011 0.230 0.234 0.231
24 11.163 0.336 0.247 1.964 1.975 1.969 1.978 1.948 0.010
0.008 0.010 0.007 0.009 0.233 0.233 0.235
37 11.209 0.398 0.206 1.977 1.979 1.975 1.978 1.972 0.006
0.005 0.008 0.006 0.006 0.233 0.226 0.235
38 11.178 0.365 0.219 1.973 1.978 1.972 1.980 1.974 0.006
0.006 0.008 0.005 0.006 0.233 0.224 0.229
39 11.169 0.337 0.234 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
40 11.192 0.379 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
41 11.169 0.336 0.235 1.976 1.979 1.973 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
42 11.192 0.379 0.214 1.973 1.979 1.972 1.978 1.975 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.200 0.390 0.209 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.223 0.236
44 11.186 0.348 0.234 1.976 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 0.233
45 11.187 0.352 0.231 1.975 1.979 1.973 1.978 1.975 0.005
0.005 0.007 0.006 0.006 0.228 0.230 0.238
46 11.167 0.334 0.236 1.975 1.978 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.227 0.230
47 11.199 0.388 0.210 1.974 1.978 1.974 1.979 1.976 0.006
0.005 0.008 0.005 0.006 0.230 0.224 0.236
48 11.186 0.347 0.235 1.975 1.978 1.973 1.978 1.974 0.006
0.006 0.007 0.005 0.006 0.234 0.230 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 0.232
62 11.176 0.328 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.232 0.233 0.233
63 11.169 0.328 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.232
64 11.160 0.318 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.230 0.226 0.232
65 11.170 0.328 0.238 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
66 11.161 0.319 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 11.177 0.343 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.231 0.231 0.231
69 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.231 0.230
70 11.171 0.341 0.231 1.976 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.230
71 11.179 0.347 0.229 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.230
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 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
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 0.228 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 0.200 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 2.042 0.505 0.035 0.205 0.232 0.210 0.113 0.073 0.111
0.138 0.103 0.071 0.105 0.140
mulliken: Qtot = 1125.000
* Maximum dynamic memory allocated = 466 MB
outcoor: Relaxed atomic coordinates (fractional):
0.46547170 0.42727734 0.38035508 1 1 O
0.48355713 0.91171150 0.37659380 1 2 O
0.98753485 0.16950720 0.37619011 1 3 O
0.98333170 0.67329775 0.37965331 1 4 O
0.64787179 0.16953840 0.37620392 1 5 O
0.65192133 0.67318489 0.37936590 1 6 O
0.81768167 0.42140006 0.37977869 1 7 O
0.81766189 0.92290341 0.37417379 1 8 O
0.17007157 0.42727079 0.38040676 1 9 O
0.15189603 0.91172500 0.37681218 1 10 O
0.31775241 0.15907241 0.37967775 1 11 O
0.31776623 0.64790718 0.38025493 1 12 O
0.65129294 0.33818483 0.36971901 2 13 Zn
0.65267672 0.83673351 0.36587279 2 14 Zn
0.98411988 0.33820030 0.36972735 2 15 Zn
0.98287819 0.83674348 0.36597226 2 16 Zn
0.31769039 0.30822535 0.36161479 2 17 Zn
0.31762090 0.82858390 0.36801605 2 18 Zn
0.48466935 0.07872268 0.36752817 2 19 Zn
0.50634538 0.59740771 0.36060947 2 20 Zn
0.15081089 0.07867337 0.36756425 2 21 Zn
0.12884396 0.59743238 0.36084871 2 22 Zn
0.81772267 0.09024951 0.36572607 2 23 Zn
0.81780331 0.58805129 0.36972508 2 24 Zn
0.64789555 0.33625649 0.32573453 1 25 O
0.65214113 0.82961586 0.32255583 1 26 O
0.98751685 0.33632121 0.32575408 1 27 O
0.98335329 0.82979584 0.32267294 1 28 O
0.31768794 0.33006694 0.32152930 1 29 O
0.31765594 0.82912673 0.32468592 1 30 O
0.48453566 0.08243812 0.32311188 1 31 O
0.48470126 0.58401996 0.32046408 1 32 O
0.15095885 0.08234799 0.32315983 1 33 O
0.15079239 0.58404409 0.32064937 1 34 O
0.81763896 0.08794536 0.32221001 1 35 O
0.81772736 0.58043030 0.32466139 1 36 O
0.81771481 0.41287414 0.31089845 2 37 Zn
0.81776336 0.92022701 0.30964372 2 38 Zn
0.14963980 0.41325889 0.30888986 2 39 Zn
0.15117860 0.91367242 0.30976919 2 40 Zn
0.48576006 0.41313635 0.30887936 2 41 Zn
0.48419867 0.91365910 0.30979907 2 42 Zn
0.64937487 0.17105059 0.30938669 2 43 Zn
0.65980623 0.66408243 0.30771877 2 44 Zn
0.31767413 0.16058187 0.30779196 2 45 Zn
0.31762969 0.67043560 0.30740067 2 46 Zn
0.98609647 0.17101339 0.30946178 2 47 Zn
0.97576728 0.66418537 0.30785982 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
0.31784581 0.50060738 0.39191840 4 133 Al
coxmol: Writing XMOL coordinates into file pos-6.xyz
coceri: Writing CERIUS coordinates into file pos-6.xtl
Writing WFSX for COOP/COHP in pos-6.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: Eigenvalues (eV):
ik is eps
1 1 -23.84 -23.83 -23.78 -23.77 -23.67 -23.66 -23.40 -22.78 -22.74 -22.71
-22.58 -22.51 -22.48 -22.40 -22.39 -22.34 -22.32 -22.31 -22.28 -22.25
-22.22 -22.21 -22.18 -22.16 -22.14 -22.13 -22.12 -22.10 -22.09 -22.09
-22.07 -22.06 -22.04 -22.02 -22.02 -22.01 -22.00 -21.99 -21.98 -21.97
-21.96 -21.95 -21.94 -21.93 -21.91 -21.91 -21.90 -21.89 -21.88 -21.88
-21.87 -21.87 -21.86 -21.79 -21.75 -21.74 -21.66 -21.62 -21.54 -21.46
-21.42 -21.40 -21.34 -21.32 -21.26 -21.24 -12.36 -12.29 -12.16 -12.14
-12.13 -12.07 -11.84 -11.30 -11.28 -11.25 -11.22 -11.21 -11.21 -11.16
-11.13 -11.12 -11.11 -11.10 -11.10 -11.08 -11.08 -11.07 -11.06 -11.05
-11.04 -11.03 -11.03 -11.02 -11.01 -11.01 -11.01 -10.99 -10.99 -10.99
-10.98 -10.98 -10.98 -10.98 -10.96 -10.96 -10.96 -10.95 -10.95 -10.94
-10.93 -10.92 -10.91 -10.91 -10.91 -10.90 -10.90 -10.89 -10.89 -10.89
-10.88 -10.87 -10.87 -10.87 -10.86 -10.86 -10.86 -10.85 -10.85 -10.84
-10.83 -10.82 -10.82 -10.81 -10.80 -10.79 -10.79 -10.78 -10.78 -10.78
-10.78 -10.78 -10.77 -10.77 -10.76 -10.76 -10.75 -10.75 -10.74 -10.73
-10.73 -10.72 -10.72 -10.71 -10.71 -10.71 -10.70 -10.69 -10.69 -10.69
-10.69 -10.68 -10.67 -10.67 -10.67 -10.66 -10.66 -10.65 -10.65 -10.65
-10.65 -10.64 -10.63 -10.63 -10.63 -10.62 -10.61 -10.61 -10.60 -10.60
-10.59 -10.59 -10.58 -10.57 -10.57 -10.56 -10.55 -10.55 -10.54 -10.53
-10.53 -10.53 -10.52 -10.52 -10.51 -10.50 -10.50 -10.49 -10.49 -10.48
-10.47 -10.47 -10.46 -10.46 -10.45 -10.44 -10.43 -10.42 -10.41 -10.40
-10.40 -10.39 -10.38 -10.37 -10.37 -10.36 -10.36 -10.35 -10.35 -10.34
-10.34 -10.34 -10.33 -10.33 -10.32 -10.32 -10.31 -10.30 -10.29 -10.29
-10.29 -10.28 -10.28 -10.27 -10.27 -10.26 -10.26 -10.25 -10.24 -10.23
-10.23 -10.22 -10.20 -10.20 -10.19 -10.19 -10.18 -10.17 -10.16 -10.15
-10.15 -10.14 -10.14 -10.13 -10.12 -10.12 -10.12 -10.11 -10.10 -10.10
-10.09 -10.09 -10.08 -10.08 -10.07 -10.06 -10.05 -10.04 -10.03 -10.02
-10.01 -10.01 -10.01 -10.00 -10.00 -9.99 -9.99 -9.98 -9.98 -9.98
-9.98 -9.97 -9.97 -9.97 -9.96 -9.96 -9.95 -9.95 -9.94 -9.94
-9.94 -9.93 -9.93 -9.93 -9.92 -9.92 -9.91 -9.91 -9.90 -9.90
-9.90 -9.90 -9.89 -9.89 -9.88 -9.88 -9.87 -9.86 -9.86 -9.86
-9.86 -9.85 -9.85 -9.85 -9.84 -9.84 -9.84 -9.83 -9.83 -9.83
-9.81 -9.81 -9.81 -9.81 -9.81 -9.80 -9.80 -9.80 -9.79 -9.79
-9.79 -9.78 -9.77 -9.77 -9.77 -9.76 -9.75 -9.75 -9.75 -9.74
-9.74 -9.73 -9.73 -9.72 -9.71 -9.71 -9.70 -9.70 -9.69 -9.69
-9.68 -9.68 -9.67 -9.66 -9.66 -9.65 -9.64 -9.63 -9.63 -9.62
-9.61 -9.61 -9.60 -9.58 -9.58 -9.57 -9.54 -9.53 -9.52 -9.52
-9.46 -9.44 -9.39 -9.32 -9.25 -9.20 -9.13 -9.11 -9.08 -9.08
-9.03 -9.00 -9.00 -8.99 -8.97 -8.95 -8.93 -8.90 -8.87 -8.87
-8.83 -8.81 -8.81 -8.78 -8.74 -8.71 -8.70 -8.68 -8.67 -8.64
-8.61 -8.59 -8.56 -8.55 -8.49 -8.48 -8.43 -8.40 -8.38 -8.37
-8.32 -8.25 -8.24 -8.19 -8.14 -8.13 -8.11 -8.09 -8.03 -8.02
-8.01 -7.97 -7.96 -7.92 -7.91 -7.90 -7.88 -7.81 -7.81 -7.76
-7.74 -7.72 -7.66 -7.64 -7.59 -7.56 -7.54 -7.52 -7.51 -7.50
-7.48 -7.46 -7.45 -7.43 -7.42 -7.38 -7.37 -7.34 -7.30 -7.28
-7.23 -7.22 -7.20 -7.19 -7.16 -7.15 -7.13 -7.10 -7.09 -7.06
-7.05 -7.03 -7.02 -7.01 -6.99 -6.95 -6.91 -6.90 -6.88 -6.86
-6.85 -6.83 -6.81 -6.81 -6.79 -6.75 -6.75 -6.73 -6.72 -6.71
-6.69 -6.67 -6.63 -6.63 -6.60 -6.58 -6.57 -6.55 -6.55 -6.53
-6.50 -6.49 -6.48 -6.46 -6.44 -6.42 -6.40 -6.40 -6.37 -6.36
-6.35 -6.32 -6.31 -6.30 -6.27 -6.26 -6.24 -6.22 -6.21 -6.19
-6.18 -6.16 -6.15 -6.13 -6.10 -6.09 -6.07 -6.05 -6.03 -6.03
-6.01 -6.00 -5.99 -5.96 -5.95 -5.95 -5.93 -5.92 -5.90 -5.89
-5.86 -5.84 -5.83 -5.82 -5.79 -5.78 -5.78 -5.77 -5.75 -5.69
-5.67 -5.64 -5.62 -5.60 -5.58 -5.56 -5.55 -5.51 -5.48 -5.46
-5.42 -5.40 -5.38 -5.36 -5.30 -5.27 -5.24 -5.22 -5.21 -5.20
-5.18 -5.14 -5.08 -4.99 -3.25 -2.93 -2.30 -2.15 -1.64 -1.42
-1.41 -1.25 -0.95 -0.86 -0.80 -0.73 -0.68 -0.53 -0.41 -0.35
-0.16 -0.15 -0.00 0.16 0.25 0.29 0.36 0.38 0.48 0.49
0.60 0.67 0.72 0.77 0.88 0.92 1.01 1.09 1.11 1.13
1.18 1.26 1.30 1.40 1.41 1.43 1.45 1.59 1.62 1.65
1.70 1.72 1.77 1.83 1.86 1.92 1.99 2.02 2.11 2.11
2.18 2.25 2.27 2.35 2.41 2.42 2.49 2.52 2.59 2.65
2.72 2.87 2.90 2.96 3.07 3.09 3.09 3.11 3.16 3.22
3.27 3.28 3.36 3.42 3.45 3.50 3.59 3.60 3.64 3.68
3.77 3.78 3.82 3.86 3.90 3.94 3.97 3.98 4.02 4.05
4.09 4.17 4.23 4.26 4.33 4.39 4.42 4.44 4.49 4.61
4.63 4.66 4.70 4.73 4.76 4.84 4.92 4.95 5.01 5.04
5.06 5.15 5.18 5.20 5.24 5.24 5.30 5.34 5.42 5.48
5.52 5.54 5.60 5.66 5.70 5.72 5.83 5.89 5.94 5.97
6.00 6.04 6.07 6.11 6.18 6.22 6.24 6.28 6.32 6.35
6.43 6.45 6.49 6.52 6.53 6.58 6.66 6.71 6.78 6.87
6.91 6.98 7.02 7.08 7.09 7.11 7.13 7.17 7.21 7.29
7.33 7.42 7.54 7.56 7.59 7.64 7.73 7.78 7.83 7.91
7.95 7.99 8.05 8.08 8.10 8.19 8.25 8.31 8.35 8.38
8.44 8.46 8.50 8.51 8.52 8.57 8.66 8.70 8.73 8.74
8.76 8.79 8.82 8.89 8.90 8.93 8.96 8.97 8.99 9.03
9.09 9.16 9.19 9.23 9.26 9.30 9.32 9.36 9.38 9.41
9.47 9.49 9.53 9.60 9.61 9.65 9.66 9.68 9.69 9.74
9.76 9.81 9.89 9.90 9.93 9.98 10.03 10.09 10.09 10.16
10.17 10.21 10.24 10.33 10.40 10.46 10.50 10.57 10.61 10.63
10.69 10.75 10.76 10.81 11.00 11.01 11.15 11.18 11.39 11.51
11.55 11.65 11.66 11.92 12.11 12.18 12.35 12.36 12.74 13.99
14.42 14.50 14.84 15.44 15.92 16.09 16.11 16.13 16.43 16.49
16.54 16.77 17.23 17.52 17.88 18.24 18.27 18.36 18.46 18.66
18.79 18.95 19.15 19.39 19.45 19.53 19.83 19.86 19.99 20.15
20.21 20.45 20.55 20.78 20.87 20.96 20.99 21.05 21.22 21.53
21.54 21.63 21.85 21.96 21.97 22.11 22.35 22.68 22.78 22.90
23.10 23.49 23.56 23.73 23.76 23.87 24.13 24.23 24.46 24.62
24.96 25.02 25.09 25.23 25.36 25.40 25.63 25.95 26.34 26.39
26.51 26.55 27.03 27.10 27.40 27.52 27.74 27.80 27.84 27.97
28.16 28.20 28.32 28.34 28.39 28.43 28.46 28.47 28.57 28.61
28.67 28.74 28.78 28.88 28.94 29.04 29.06 29.20 29.21 29.29
29.37 29.41 29.45 29.48 29.52 29.59 29.72 29.75 29.77 29.83
29.85 29.88 29.94 30.01 30.09 30.13 30.19 30.21 30.27 30.31
30.32 30.43 30.46 30.46 30.50 30.53 30.55 30.60 30.67 30.73
30.74 30.80 30.82 30.84 30.87 30.89 30.92 30.94 30.94 30.98
31.04 31.06 31.10 31.15 31.18 31.19 31.29 31.30 31.36 31.44
31.45 31.49 31.51 31.57 31.60 31.61 31.64 31.67 31.70 31.73
31.82 31.84 31.89 31.91 31.94 31.97 32.00 32.00 32.05 32.09
32.14 32.16 32.19 32.21 32.26 32.29 32.30 32.33 32.36 32.43
32.45 32.46 32.49 32.50 32.55 32.56 32.57 32.62 32.63 32.67
32.68 32.71 32.74 32.76 32.82 32.83 32.85 32.87 32.89 32.96
32.96 32.99 33.03 33.06 33.09 33.10 33.11 33.14 33.17 33.19
33.20 33.22 33.25 33.26 33.28 33.30 33.35 33.37 33.38 33.44
33.47 33.50 33.53 33.56 33.60 33.61 33.62 33.66 33.67 33.70
33.72 33.74 33.82 33.83 33.86 33.87 33.89 33.90 33.97 33.98
34.01 34.04 34.11 34.13 34.17 34.19 34.22 34.27 34.30 34.34
34.37 34.38 34.39 34.40 34.45 34.46 34.51 34.54 34.56 34.61
34.65 34.67 34.73 34.74 34.77 34.78 34.83 34.86 34.88 34.92
34.92 34.94 34.96 34.96 34.98 35.00 35.05 35.06 35.08 35.14
35.15 35.16 35.20 35.22 35.27 35.30 35.33 35.35 35.37 35.38
35.46 35.47 35.54 35.58 35.60 35.64 35.65 35.68 35.70 35.74
35.75 35.78 35.80 35.85 35.86 35.90 35.96 36.00 36.04 36.06
36.10 36.16 36.18 36.20 36.22 36.24 36.26 36.31 36.32 36.37
36.40 36.42 36.45 36.50 36.51 36.63 36.64 36.90 36.99 37.00
37.03 37.08 37.17 37.26 37.32 37.38 37.56 37.61 37.85 37.98
38.00 38.00 38.04 38.09 38.19 38.46 38.54 38.59 38.61 38.73
38.78 38.82 38.91 39.20 39.36 39.40 39.48 39.63 39.65 39.72
39.85 39.90 39.91 40.06 40.15 40.27 40.53 40.66 40.95 41.01
41.19 41.39 41.40 41.46 41.47 41.61 41.70 41.82 41.96 42.09
42.21 42.33 42.46 42.58 42.69 42.92 43.15 43.21 43.28 43.31
43.48 43.63 43.85 43.92 44.01 44.16 44.42 44.45 44.47 44.53
44.67 44.68 44.90 44.98 45.03 45.16 45.25 45.29 45.35 45.44
45.65 45.75 45.86 45.91 45.98 46.01 46.04 46.08 46.25 46.28
46.34 46.42 46.50 46.58 46.69 46.71 46.82 46.94 47.02 47.11
47.12 47.16 47.24 47.33 47.39 47.42 47.49 47.55 47.61 47.73
47.75 47.84 47.88 47.95 47.96 48.03 48.04 48.15 48.19 48.20
48.28 48.30 48.32 48.38 48.43 48.46 48.53 48.64 48.65 48.68
48.74 48.80 48.90 48.95 48.96 48.98 49.09 49.13 49.18 49.24
49.31 49.35 49.44 49.53 49.56 49.58 49.66 49.69 49.74 49.78
49.82 49.87 49.92 50.00 50.03 50.06 50.18 50.20 50.26 50.28
50.32 50.38 50.40 50.47 50.50 50.52 50.59 50.60 50.66 50.69
50.72 50.79 50.85 50.87 50.92 50.94 51.00 51.03 51.13 51.20
51.24 51.28 51.34 51.37 51.42 51.44 51.52 51.56 51.59 51.66
51.67 51.70 51.83 51.86 51.90 51.94 52.02 52.04 52.14 52.17
52.31 52.34 52.39 52.48 52.53 52.57 52.59 52.64 52.75 52.77
52.85 52.91 52.97 53.04 53.08 53.17 53.19 53.27 53.32 53.36
53.43 53.47 53.52 53.56 53.62 53.64 53.76 53.83 53.85 53.90
53.96 53.97 54.00 54.09 54.15 54.16 54.22 54.32 54.38 54.42
54.49 54.50 54.55 54.56 54.64 54.67 54.78 54.85 54.92 54.95
55.01 55.10 55.24 55.30 55.33 55.44 55.62 55.77 55.87 55.95
56.09 56.13 56.29 56.39 56.49 56.57 56.74 57.05 57.19 57.30
57.46 57.64 57.90 58.21 58.22 58.23 58.32 58.38 58.50 58.51
58.59 58.75 58.84 58.97 59.12 59.15 59.30 59.32 59.56 59.62
59.88 60.00 60.16 60.36 60.70 60.80 60.84 60.92 61.04 61.47
61.68 61.89 62.17 62.43 62.52 62.60 62.71 62.94 63.24 63.30
63.39 63.47 63.65 63.80 63.89 64.27 64.50 64.70 65.14 65.40
65.59 65.74 66.07 66.16 66.26 66.32 66.47 66.93 67.45 67.61
67.75 67.95 68.27 69.01 69.45 82.42 83.14 83.28 83.29 83.86
84.31 97.91 98.41 98.85 99.07 100.37 100.57 100.64 100.99 101.55
101.73 101.76 101.92 101.99 102.06 102.43 102.55 102.61 102.63 102.96
103.16 103.38 103.56 103.86 103.97 104.00 104.13 104.21 104.30 104.38
104.49 104.59 104.73 104.84 104.93 105.05 105.29 105.33 105.47 105.54
105.63 105.70 105.80 105.81 105.88 105.98 106.03 106.14 106.25 106.32
106.38 106.43 106.50 106.63 106.69 106.76 106.85 106.92 106.97 107.07
107.10 107.17 107.25 107.33 107.41 107.47 107.72 107.76 107.96 108.04
108.07 108.19 108.26 108.41 108.48 108.60 108.70 108.77 108.81 109.05
109.19 109.26 109.34 109.35 109.66 109.72 109.86 109.94 109.96 110.04
110.10 110.15 110.23 110.30 110.33 110.39 110.47 110.55 110.66 110.73
110.84 110.92 110.96 111.01 111.12 111.19 111.27 111.34 111.38 111.44
111.59 111.60 111.68 111.69 111.80 112.07 112.10 112.24 112.25 112.44
112.55 112.64 112.83 113.13 113.30 113.36 113.45 113.47 113.67 114.86
114.89 114.90 115.10 115.17 115.38 115.85 116.20 116.50 116.98 117.47
117.54 117.81 117.86 118.10 118.38 118.47 118.71 118.83 119.00 119.09
119.11 119.17 119.33 119.38 119.49 119.54 119.61 119.76 119.88 119.98
120.16 120.23 120.28 120.37 120.47 120.56 120.67 120.79 120.81 120.95
121.03 121.15 121.22 121.28 121.54 121.62 121.74 121.82 122.14 122.16
122.22 122.44 122.55 122.67 122.74 122.77 123.02 123.09 123.21 123.30
123.31 123.46 123.60 123.64 123.72 123.82 124.01 124.05 124.18 124.25
124.40 124.48 124.66 124.72 124.77 124.84 124.96 125.05 125.12 125.31
125.43 125.45 125.57 125.62 125.72 125.73 125.82 125.87 125.93 125.98
126.12 126.13 126.20 126.25 126.29 126.41 126.43 126.54 126.59 126.64
126.64 126.70 126.75 126.90 126.98 126.99 127.04 127.15 127.23 127.24
127.29 127.34 127.44 127.55 127.64 127.76 127.79 127.92 127.98 128.09
128.11 128.16 128.23 128.29 128.35 128.39 128.41 128.47 128.47 128.53
128.60 128.78 128.88 128.94 129.02 129.07 129.21 129.32 129.41 129.47
129.48 129.56 129.66 129.80 129.88 130.03 130.15 130.21 130.39 130.45
130.58 130.65 130.68 130.73 130.97 131.22 131.22 131.24 131.30 131.34
131.45 131.53 131.55 131.76 131.79 131.88 132.07 132.40 132.81 134.55
134.77
2 1 -23.86 -23.85 -23.71 -23.71 -23.71 -23.71 -23.41 -22.78 -22.75 -22.74
-22.57 -22.50 -22.43 -22.41 -22.37 -22.36 -22.35 -22.29 -22.25 -22.24
-22.21 -22.20 -22.19 -22.19 -22.17 -22.16 -22.15 -22.10 -22.10 -22.08
-22.07 -22.05 -22.04 -22.02 -22.01 -22.00 -21.99 -21.99 -21.96 -21.96
-21.96 -21.95 -21.94 -21.94 -21.94 -21.90 -21.90 -21.89 -21.88 -21.87
-21.86 -21.86 -21.86 -21.82 -21.75 -21.74 -21.66 -21.64 -21.50 -21.45
-21.42 -21.42 -21.34 -21.34 -21.27 -21.24 -12.38 -12.21 -12.21 -12.18
-12.09 -12.09 -11.84 -11.29 -11.28 -11.25 -11.23 -11.22 -11.22 -11.17
-11.14 -11.13 -11.13 -11.12 -11.10 -11.10 -11.09 -11.08 -11.07 -11.07
-11.06 -11.05 -11.04 -11.04 -11.03 -11.02 -11.02 -11.01 -11.01 -10.99
-10.99 -10.98 -10.97 -10.97 -10.96 -10.96 -10.95 -10.94 -10.93 -10.93
-10.92 -10.91 -10.91 -10.91 -10.91 -10.90 -10.90 -10.89 -10.89 -10.89
-10.88 -10.88 -10.87 -10.85 -10.84 -10.84 -10.84 -10.84 -10.83 -10.83
-10.83 -10.82 -10.82 -10.81 -10.80 -10.80 -10.79 -10.79 -10.79 -10.78
-10.77 -10.76 -10.76 -10.75 -10.75 -10.74 -10.74 -10.74 -10.73 -10.73
-10.73 -10.72 -10.72 -10.71 -10.71 -10.71 -10.70 -10.70 -10.69 -10.69
-10.68 -10.68 -10.67 -10.67 -10.66 -10.66 -10.66 -10.65 -10.65 -10.64
-10.63 -10.63 -10.63 -10.62 -10.61 -10.61 -10.60 -10.59 -10.59 -10.59
-10.58 -10.57 -10.57 -10.56 -10.56 -10.55 -10.55 -10.55 -10.54 -10.54
-10.53 -10.53 -10.52 -10.51 -10.51 -10.51 -10.50 -10.49 -10.49 -10.47
-10.47 -10.46 -10.45 -10.45 -10.45 -10.44 -10.44 -10.43 -10.42 -10.42
-10.42 -10.41 -10.41 -10.39 -10.38 -10.38 -10.37 -10.37 -10.35 -10.34
-10.34 -10.34 -10.33 -10.32 -10.32 -10.31 -10.31 -10.30 -10.30 -10.30
-10.29 -10.29 -10.28 -10.27 -10.27 -10.26 -10.25 -10.24 -10.23 -10.21
-10.20 -10.19 -10.19 -10.19 -10.17 -10.17 -10.15 -10.15 -10.14 -10.14
-10.13 -10.13 -10.12 -10.12 -10.12 -10.11 -10.11 -10.11 -10.11 -10.08
-10.08 -10.07 -10.06 -10.06 -10.05 -10.05 -10.05 -10.04 -10.04 -10.03
-10.02 -10.02 -10.02 -10.01 -10.01 -10.00 -10.00 -9.99 -9.99 -9.98
-9.98 -9.98 -9.97 -9.97 -9.97 -9.97 -9.96 -9.96 -9.96 -9.95
-9.95 -9.95 -9.94 -9.93 -9.93 -9.92 -9.91 -9.91 -9.91 -9.90
-9.89 -9.89 -9.89 -9.88 -9.88 -9.88 -9.87 -9.87 -9.87 -9.86
-9.86 -9.86 -9.85 -9.85 -9.84 -9.84 -9.84 -9.83 -9.82 -9.82
-9.82 -9.82 -9.82 -9.81 -9.81 -9.80 -9.80 -9.79 -9.79 -9.79
-9.78 -9.78 -9.78 -9.78 -9.77 -9.76 -9.76 -9.76 -9.75 -9.75
-9.75 -9.75 -9.73 -9.73 -9.72 -9.72 -9.71 -9.71 -9.71 -9.70
-9.69 -9.68 -9.68 -9.67 -9.66 -9.66 -9.63 -9.63 -9.63 -9.62
-9.60 -9.59 -9.58 -9.58 -9.57 -9.55 -9.55 -9.54 -9.53 -9.53
-9.45 -9.38 -9.38 -9.25 -9.20 -9.19 -9.14 -9.07 -9.04 -9.03
-8.98 -8.98 -8.95 -8.91 -8.91 -8.90 -8.85 -8.82 -8.82 -8.81
-8.80 -8.79 -8.78 -8.75 -8.74 -8.73 -8.72 -8.70 -8.64 -8.63
-8.61 -8.59 -8.57 -8.56 -8.51 -8.49 -8.47 -8.45 -8.43 -8.42
-8.39 -8.38 -8.36 -8.30 -8.26 -8.19 -8.14 -8.12 -8.11 -8.09
-8.08 -8.00 -7.98 -7.97 -7.94 -7.89 -7.85 -7.82 -7.81 -7.80
-7.80 -7.72 -7.71 -7.67 -7.65 -7.60 -7.57 -7.55 -7.54 -7.51
-7.50 -7.49 -7.47 -7.42 -7.41 -7.40 -7.38 -7.37 -7.35 -7.35
-7.31 -7.23 -7.19 -7.18 -7.17 -7.12 -7.09 -7.08 -7.07 -7.06
-7.06 -7.04 -7.04 -7.01 -7.00 -6.98 -6.98 -6.95 -6.94 -6.92
-6.91 -6.88 -6.87 -6.81 -6.80 -6.76 -6.76 -6.76 -6.75 -6.72
-6.69 -6.66 -6.66 -6.65 -6.64 -6.62 -6.60 -6.60 -6.60 -6.56
-6.49 -6.47 -6.47 -6.44 -6.42 -6.41 -6.39 -6.39 -6.36 -6.36
-6.34 -6.34 -6.30 -6.29 -6.26 -6.25 -6.23 -6.21 -6.18 -6.18
-6.13 -6.11 -6.10 -6.09 -6.07 -6.05 -6.03 -6.02 -6.02 -5.99
-5.98 -5.98 -5.95 -5.94 -5.94 -5.91 -5.89 -5.88 -5.86 -5.85
-5.83 -5.77 -5.76 -5.75 -5.74 -5.73 -5.73 -5.72 -5.71 -5.71
-5.69 -5.65 -5.60 -5.56 -5.53 -5.53 -5.48 -5.43 -5.40 -5.38
-5.35 -5.32 -5.31 -5.28 -5.26 -5.23 -5.23 -5.20 -5.19 -5.17
-5.13 -5.11 -4.93 -4.89 -3.74 -3.15 -2.50 -1.67 -1.65 -1.49
-1.20 -1.01 -1.00 -0.95 -0.77 -0.71 -0.67 -0.55 -0.36 -0.18
-0.08 -0.08 -0.06 -0.04 -0.03 0.09 0.21 0.23 0.24 0.41
0.45 0.53 0.54 0.69 0.75 0.76 0.80 0.80 0.85 0.97
1.06 1.12 1.23 1.32 1.39 1.41 1.46 1.50 1.52 1.63
1.66 1.81 1.84 1.87 1.96 2.05 2.15 2.21 2.29 2.43
2.60 2.60 2.64 2.72 2.78 2.80 2.82 2.87 2.88 2.88
2.96 2.99 3.05 3.08 3.15 3.16 3.18 3.19 3.30 3.32
3.33 3.42 3.46 3.48 3.53 3.59 3.65 3.69 3.69 3.71
3.75 3.79 3.79 3.80 3.84 3.84 3.89 3.92 4.00 4.00
4.04 4.08 4.13 4.15 4.21 4.22 4.31 4.31 4.36 4.38
4.39 4.43 4.45 4.51 4.53 4.57 4.70 4.72 4.78 4.89
4.90 4.96 4.98 4.99 5.00 5.06 5.07 5.12 5.13 5.39
5.49 5.49 5.55 5.59 5.64 5.68 5.70 5.72 5.73 5.79
5.90 5.91 5.95 6.03 6.04 6.06 6.08 6.09 6.20 6.33
6.34 6.35 6.47 6.56 6.58 6.63 6.66 6.69 6.75 6.77
6.81 6.86 7.01 7.05 7.12 7.20 7.21 7.25 7.32 7.37
7.43 7.43 7.44 7.51 7.55 7.69 7.78 7.78 7.89 8.05
8.06 8.13 8.13 8.17 8.22 8.25 8.29 8.39 8.40 8.57
8.62 8.63 8.66 8.72 8.76 8.77 8.85 8.92 8.95 8.97
9.00 9.01 9.03 9.06 9.09 9.15 9.15 9.16 9.18 9.22
9.26 9.27 9.30 9.33 9.36 9.38 9.46 9.47 9.50 9.54
9.59 9.61 9.62 9.65 9.66 9.70 9.71 9.74 9.82 9.85
9.87 9.90 9.94 9.96 10.01 10.06 10.07 10.08 10.13 10.18
10.21 10.22 10.31 10.32 10.37 10.53 10.55 10.59 10.61 10.62
10.66 10.81 10.88 10.89 10.93 10.94 10.97 10.99 11.07 11.17
11.25 11.42 11.71 12.04 12.04 12.50 12.51 12.51 12.51 13.94
14.44 14.50 15.30 15.30 15.73 15.73 16.34 16.49 16.49 16.69
16.71 16.72 17.03 17.28 17.55 17.66 17.77 17.87 18.43 18.48
18.55 18.66 18.84 18.87 19.30 19.39 19.45 19.71 19.72 19.81
20.00 20.00 20.21 20.24 20.37 20.56 20.83 20.85 20.98 21.24
21.41 21.43 21.83 21.97 22.03 22.08 22.22 22.44 22.51 22.75
22.87 22.98 23.17 23.28 23.41 23.43 23.63 23.75 23.95 24.20
24.40 24.41 24.50 24.79 25.25 25.58 25.60 25.85 26.03 26.30
26.31 26.50 26.66 27.17 27.24 27.55 27.70 27.73 27.74 27.92
28.31 28.38 28.39 28.46 28.55 28.57 28.65 28.66 28.79 28.80
28.84 28.87 28.89 28.93 28.94 29.00 29.02 29.13 29.23 29.26
29.33 29.37 29.51 29.59 29.60 29.67 29.71 29.73 29.82 29.84
29.90 30.07 30.13 30.18 30.26 30.30 30.32 30.35 30.36 30.41
30.47 30.48 30.49 30.50 30.56 30.57 30.60 30.64 30.68 30.72
30.75 30.77 30.85 30.87 30.91 30.95 31.01 31.02 31.06 31.08
31.10 31.20 31.25 31.30 31.37 31.41 31.48 31.48 31.49 31.52
31.56 31.58 31.65 31.65 31.66 31.70 31.73 31.82 31.85 31.88
31.93 31.95 32.00 32.02 32.05 32.07 32.10 32.11 32.12 32.18
32.20 32.23 32.26 32.30 32.32 32.36 32.39 32.42 32.43 32.45
32.47 32.51 32.51 32.53 32.58 32.59 32.61 32.62 32.64 32.72
32.74 32.77 32.78 32.80 32.80 32.85 32.90 32.94 32.95 32.99
33.00 33.02 33.05 33.07 33.09 33.13 33.13 33.21 33.22 33.24
33.29 33.30 33.32 33.37 33.38 33.42 33.45 33.47 33.49 33.53
33.54 33.54 33.63 33.64 33.68 33.68 33.69 33.73 33.78 33.80
33.83 33.84 33.86 33.89 33.95 33.97 34.02 34.04 34.06 34.07
34.11 34.12 34.15 34.18 34.21 34.24 34.30 34.32 34.33 34.34
34.37 34.39 34.39 34.41 34.43 34.47 34.49 34.51 34.54 34.57
34.57 34.59 34.63 34.66 34.66 34.70 34.73 34.74 34.76 34.83
34.84 34.86 34.87 34.89 34.92 34.93 34.94 34.96 34.98 35.00
35.01 35.03 35.07 35.12 35.20 35.22 35.25 35.28 35.29 35.36
35.38 35.44 35.46 35.47 35.50 35.55 35.56 35.57 35.58 35.59
35.60 35.66 35.66 35.67 35.74 35.75 35.79 35.80 35.91 35.94
35.97 36.00 36.01 36.05 36.06 36.12 36.13 36.14 36.15 36.20
36.30 36.32 36.46 36.49 36.51 36.52 36.58 36.77 36.77 36.80
36.84 37.12 37.16 37.18 37.19 37.21 37.32 37.83 37.91 37.92
38.01 38.34 38.34 38.41 38.42 38.46 38.61 38.68 38.72 38.81
38.82 39.04 39.14 39.26 39.46 39.56 39.74 39.75 39.83 39.93
39.95 40.10 40.11 40.23 40.37 40.51 40.55 40.78 40.82 41.02
41.09 41.18 41.21 41.32 41.52 41.61 41.70 41.83 41.89 42.02
42.10 42.13 42.29 42.30 42.64 42.75 42.84 43.02 43.41 43.48
43.61 43.75 43.83 43.85 44.00 44.07 44.13 44.45 44.54 44.71
44.74 44.78 44.86 45.03 45.11 45.31 45.37 45.49 45.50 45.69
45.70 45.72 45.79 45.84 45.89 45.90 46.03 46.17 46.29 46.34
46.49 46.55 46.57 46.61 46.65 46.68 46.75 46.75 46.86 46.94
47.05 47.18 47.20 47.35 47.38 47.46 47.55 47.57 47.65 47.71
47.79 47.81 47.97 47.97 48.03 48.03 48.09 48.11 48.13 48.21
48.31 48.33 48.39 48.44 48.53 48.64 48.74 48.79 48.82 48.87
48.88 48.93 48.97 48.97 49.03 49.06 49.16 49.24 49.30 49.31
49.36 49.41 49.51 49.54 49.61 49.63 49.69 49.77 49.87 49.92
49.96 49.97 50.00 50.03 50.14 50.22 50.29 50.33 50.33 50.36
50.45 50.50 50.53 50.54 50.56 50.62 50.66 50.73 50.81 50.85
50.87 50.91 50.96 50.99 51.03 51.10 51.12 51.23 51.26 51.31
51.36 51.41 51.44 51.46 51.50 51.56 51.58 51.61 51.64 51.72
51.76 51.83 51.90 51.95 51.95 52.00 52.04 52.13 52.14 52.22
52.27 52.34 52.36 52.43 52.50 52.52 52.57 52.69 52.73 52.76
52.78 52.79 52.89 52.98 53.00 53.11 53.12 53.16 53.19 53.27
53.32 53.37 53.50 53.51 53.57 53.58 53.63 53.69 53.78 53.81
53.84 53.85 53.95 54.03 54.06 54.17 54.22 54.27 54.34 54.36
54.36 54.40 54.45 54.46 54.51 54.62 54.66 54.70 54.77 54.86
54.91 54.93 55.04 55.09 55.27 55.35 55.43 55.44 55.77 55.83
55.85 55.89 56.05 56.19 56.20 56.59 57.03 57.25 57.27 57.64
57.65 57.69 57.85 58.06 58.06 58.11 58.15 58.24 58.24 58.29
58.73 58.80 59.02 59.21 59.23 59.40 59.70 59.79 59.95 60.29
60.29 60.43 60.50 60.72 60.72 60.83 60.88 61.46 61.54 61.76
61.94 61.99 62.00 62.20 62.22 62.68 62.76 62.81 62.97 63.11
63.38 63.59 64.07 64.18 64.32 64.37 64.62 64.83 65.12 65.14
65.37 65.41 65.62 65.95 66.63 66.71 66.97 67.01 67.40 67.40
67.60 68.61 68.62 69.05 69.07 82.54 82.54 83.40 83.84 83.85
84.11 98.13 99.59 99.61 99.63 99.76 99.79 100.70 100.76 101.50
101.50 101.71 101.80 101.84 101.92 102.30 102.43 102.44 102.70 102.77
103.10 103.18 103.20 103.34 103.35 103.68 103.92 104.13 104.35 104.35
104.37 104.38 104.59 104.62 104.74 104.88 105.04 105.14 105.23 105.28
105.46 105.47 105.53 105.66 105.94 105.95 105.97 106.01 106.06 106.07
106.31 106.48 106.49 106.58 106.63 106.67 106.90 106.94 106.99 107.05
107.15 107.28 107.45 107.46 107.59 107.66 107.71 107.72 107.82 107.83
107.92 108.21 108.25 108.43 108.47 108.53 108.63 108.64 108.71 108.79
108.84 108.99 109.00 109.19 109.21 109.24 109.33 109.53 109.66 109.77
110.00 110.03 110.11 110.19 110.21 110.39 110.42 110.50 110.65 110.72
110.80 110.88 110.91 111.03 111.03 111.35 111.51 111.51 111.56 111.64
111.68 111.69 111.82 111.87 111.88 112.00 112.21 112.23 112.32 112.34
112.62 112.86 112.90 112.94 113.25 113.42 113.49 113.95 114.22 114.96
115.00 115.15 115.20 115.36 115.44 115.45 115.50 116.21 116.94 117.14
117.21 117.46 117.57 117.94 118.08 118.26 118.43 118.51 118.67 118.92
118.94 119.01 119.02 119.33 119.43 119.44 119.52 119.69 119.79 119.94
119.95 120.14 120.17 120.42 120.50 120.61 120.81 120.96 121.00 121.06
121.08 121.17 121.36 121.62 121.65 121.70 121.84 121.95 122.02 122.14
122.23 122.33 122.50 122.53 122.64 122.76 122.87 123.02 123.23 123.32
123.35 123.50 123.52 123.77 123.78 124.07 124.16 124.25 124.32 124.36
124.40 124.58 124.59 124.95 124.98 125.01 125.12 125.18 125.25 125.28
125.41 125.64 125.66 125.71 125.90 125.93 126.03 126.16 126.18 126.19
126.20 126.24 126.37 126.39 126.42 126.47 126.51 126.57 126.60 126.69
126.72 126.80 126.87 126.87 126.91 126.94 126.94 127.00 127.08 127.12
127.26 127.33 127.44 127.47 127.61 127.63 127.66 127.70 127.71 127.91
127.93 128.01 128.04 128.07 128.10 128.22 128.32 128.39 128.43 128.51
128.60 128.70 128.76 128.86 128.93 128.94 129.07 129.17 129.39 129.51
129.89 130.05 130.13 130.16 130.26 130.46 130.53 130.53 130.64 130.73
130.75 130.84 130.90 130.95 131.02 131.09 131.24 131.25 131.29 131.30
131.79 131.83 131.89 132.01 132.10 132.18 132.25 132.67 133.19 134.68
135.93
3 1 -23.84 -23.83 -23.78 -23.77 -23.67 -23.66 -23.40 -22.78 -22.74 -22.68
-22.58 -22.54 -22.49 -22.44 -22.40 -22.36 -22.31 -22.28 -22.25 -22.25
-22.22 -22.20 -22.18 -22.15 -22.14 -22.13 -22.11 -22.10 -22.10 -22.08
-22.07 -22.05 -22.04 -22.04 -22.03 -22.02 -22.01 -22.00 -21.99 -21.98
-21.96 -21.95 -21.93 -21.93 -21.91 -21.91 -21.90 -21.90 -21.88 -21.88
-21.87 -21.85 -21.83 -21.79 -21.77 -21.75 -21.66 -21.62 -21.54 -21.49
-21.42 -21.36 -21.34 -21.32 -21.27 -21.25 -12.31 -12.25 -12.22 -12.17
-12.12 -12.08 -11.84 -11.30 -11.28 -11.25 -11.22 -11.21 -11.21 -11.14
-11.12 -11.11 -11.10 -11.09 -11.09 -11.08 -11.07 -11.06 -11.05 -11.05
-11.05 -11.04 -11.03 -11.02 -11.02 -11.01 -11.00 -11.00 -10.99 -10.99
-10.98 -10.98 -10.97 -10.97 -10.96 -10.96 -10.96 -10.95 -10.94 -10.93
-10.93 -10.93 -10.92 -10.92 -10.91 -10.91 -10.91 -10.90 -10.89 -10.89
-10.88 -10.88 -10.87 -10.86 -10.86 -10.86 -10.85 -10.84 -10.84 -10.84
-10.83 -10.82 -10.82 -10.81 -10.80 -10.80 -10.79 -10.79 -10.79 -10.78
-10.78 -10.77 -10.77 -10.77 -10.76 -10.76 -10.75 -10.74 -10.74 -10.73
-10.73 -10.73 -10.72 -10.72 -10.71 -10.70 -10.70 -10.70 -10.69 -10.69
-10.68 -10.68 -10.68 -10.67 -10.67 -10.67 -10.66 -10.66 -10.65 -10.64
-10.64 -10.64 -10.63 -10.63 -10.62 -10.62 -10.61 -10.60 -10.60 -10.59
-10.59 -10.58 -10.57 -10.56 -10.56 -10.56 -10.55 -10.54 -10.53 -10.53
-10.52 -10.52 -10.51 -10.50 -10.50 -10.50 -10.49 -10.48 -10.48 -10.47
-10.47 -10.46 -10.46 -10.44 -10.44 -10.43 -10.43 -10.42 -10.41 -10.41
-10.40 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37 -10.37 -10.36 -10.36
-10.35 -10.35 -10.34 -10.34 -10.33 -10.33 -10.32 -10.32 -10.32 -10.31
-10.31 -10.29 -10.29 -10.28 -10.27 -10.27 -10.26 -10.26 -10.25 -10.24
-10.22 -10.22 -10.21 -10.21 -10.20 -10.19 -10.18 -10.18 -10.17 -10.15
-10.14 -10.13 -10.12 -10.12 -10.12 -10.11 -10.11 -10.11 -10.11 -10.10
-10.09 -10.08 -10.08 -10.08 -10.07 -10.06 -10.06 -10.05 -10.03 -10.03
-10.02 -10.02 -10.02 -10.01 -10.01 -10.00 -10.00 -9.99 -9.99 -9.98
-9.98 -9.98 -9.97 -9.97 -9.96 -9.96 -9.95 -9.95 -9.94 -9.94
-9.94 -9.93 -9.93 -9.92 -9.92 -9.92 -9.91 -9.91 -9.91 -9.90
-9.90 -9.89 -9.89 -9.89 -9.88 -9.88 -9.88 -9.87 -9.87 -9.86
-9.86 -9.86 -9.85 -9.85 -9.85 -9.84 -9.84 -9.84 -9.83 -9.83
-9.82 -9.82 -9.81 -9.81 -9.81 -9.80 -9.80 -9.79 -9.79 -9.78
-9.78 -9.77 -9.77 -9.76 -9.75 -9.75 -9.75 -9.75 -9.74 -9.74
-9.73 -9.73 -9.73 -9.72 -9.72 -9.71 -9.71 -9.70 -9.69 -9.69
-9.68 -9.68 -9.67 -9.66 -9.66 -9.65 -9.64 -9.64 -9.62 -9.61
-9.60 -9.59 -9.58 -9.57 -9.57 -9.55 -9.53 -9.53 -9.50 -9.50
-9.46 -9.43 -9.42 -9.29 -9.22 -9.17 -9.12 -9.08 -9.07 -9.04
-9.01 -9.00 -8.98 -8.96 -8.95 -8.93 -8.88 -8.87 -8.85 -8.84
-8.82 -8.79 -8.76 -8.72 -8.71 -8.70 -8.69 -8.66 -8.64 -8.62
-8.58 -8.57 -8.55 -8.54 -8.51 -8.47 -8.45 -8.44 -8.40 -8.37
-8.32 -8.30 -8.28 -8.26 -8.22 -8.21 -8.18 -8.15 -8.13 -8.10
-8.08 -8.06 -7.98 -7.95 -7.92 -7.87 -7.85 -7.82 -7.79 -7.78
-7.75 -7.69 -7.65 -7.62 -7.61 -7.56 -7.55 -7.52 -7.51 -7.49
-7.47 -7.46 -7.44 -7.42 -7.39 -7.35 -7.32 -7.30 -7.27 -7.24
-7.23 -7.21 -7.20 -7.17 -7.16 -7.15 -7.13 -7.11 -7.10 -7.08
-7.06 -7.05 -7.02 -7.01 -6.99 -6.97 -6.96 -6.92 -6.91 -6.90
-6.88 -6.87 -6.85 -6.80 -6.77 -6.76 -6.73 -6.72 -6.71 -6.67
-6.66 -6.64 -6.62 -6.60 -6.58 -6.56 -6.54 -6.52 -6.50 -6.49
-6.48 -6.45 -6.43 -6.42 -6.41 -6.39 -6.39 -6.36 -6.34 -6.33
-6.31 -6.29 -6.28 -6.28 -6.26 -6.26 -6.24 -6.22 -6.20 -6.18
-6.17 -6.16 -6.16 -6.15 -6.12 -6.12 -6.09 -6.08 -6.07 -6.06
-6.04 -6.02 -6.02 -6.00 -5.99 -5.98 -5.97 -5.95 -5.94 -5.92
-5.92 -5.90 -5.85 -5.84 -5.83 -5.81 -5.77 -5.75 -5.73 -5.69
-5.67 -5.65 -5.62 -5.60 -5.57 -5.53 -5.52 -5.49 -5.45 -5.44
-5.40 -5.39 -5.37 -5.35 -5.33 -5.26 -5.25 -5.24 -5.22 -5.21
-5.16 -5.15 -5.08 -5.04 -3.07 -2.78 -2.16 -2.13 -1.98 -1.64
-1.50 -1.44 -1.27 -1.06 -0.87 -0.72 -0.43 -0.34 -0.28 -0.08
0.03 0.14 0.26 0.30 0.34 0.39 0.41 0.46 0.49 0.51
0.57 0.64 0.70 0.79 0.83 0.89 0.99 1.03 1.10 1.11
1.14 1.19 1.23 1.25 1.31 1.36 1.43 1.49 1.54 1.56
1.64 1.65 1.68 1.75 1.80 1.91 1.98 2.05 2.14 2.21
2.23 2.28 2.29 2.33 2.38 2.44 2.53 2.55 2.58 2.60
2.62 2.69 2.84 2.90 2.96 3.04 3.08 3.14 3.20 3.27
3.29 3.35 3.41 3.48 3.54 3.59 3.67 3.69 3.73 3.76
3.82 3.86 3.90 3.92 3.95 4.01 4.04 4.05 4.09 4.10
4.16 4.18 4.21 4.22 4.24 4.28 4.32 4.37 4.39 4.47
4.53 4.56 4.61 4.62 4.65 4.77 4.81 4.83 4.90 4.95
5.01 5.04 5.07 5.08 5.21 5.25 5.40 5.45 5.46 5.50
5.57 5.61 5.66 5.75 5.78 5.83 5.88 5.92 5.96 5.98
5.99 6.03 6.09 6.11 6.22 6.25 6.30 6.33 6.40 6.41
6.48 6.53 6.55 6.61 6.63 6.64 6.69 6.74 6.76 6.84
6.92 6.93 6.96 7.00 7.03 7.09 7.17 7.21 7.26 7.35
7.42 7.48 7.55 7.62 7.68 7.75 7.76 7.79 7.81 7.87
7.92 7.96 7.97 8.04 8.10 8.14 8.17 8.21 8.25 8.28
8.33 8.39 8.44 8.48 8.54 8.62 8.65 8.66 8.72 8.76
8.78 8.79 8.86 8.90 8.91 8.93 8.96 8.99 9.04 9.07
9.11 9.13 9.15 9.18 9.22 9.25 9.29 9.31 9.37 9.41
9.44 9.47 9.51 9.59 9.62 9.66 9.71 9.73 9.77 9.79
9.83 9.88 9.91 9.95 9.99 10.01 10.04 10.07 10.13 10.16
10.22 10.24 10.28 10.32 10.38 10.42 10.47 10.54 10.57 10.60
10.69 10.74 10.79 10.79 10.81 10.86 11.15 11.23 11.35 11.62
11.63 11.63 11.80 11.98 12.13 12.16 12.36 12.36 12.56 14.01
14.43 14.52 15.01 15.31 16.08 16.10 16.29 16.50 16.52 16.62
16.95 17.09 17.71 18.03 18.12 18.22 18.30 18.41 18.61 18.73
18.82 18.91 18.97 19.05 19.17 19.31 19.43 19.68 19.75 19.89
20.03 20.21 20.35 20.49 20.54 20.72 20.83 20.95 21.06 21.23
21.33 21.40 21.51 21.66 21.70 21.88 21.98 22.09 22.33 22.53
22.89 23.08 23.22 23.41 23.64 23.84 23.91 24.18 24.26 24.34
24.60 24.67 24.75 25.02 25.16 25.24 25.47 25.83 26.27 26.56
26.82 26.86 26.93 27.04 27.69 27.76 27.79 27.94 27.98 28.07
28.13 28.20 28.25 28.29 28.39 28.43 28.49 28.55 28.60 28.64
28.73 28.82 28.86 28.88 28.91 28.97 29.07 29.19 29.23 29.27
29.32 29.37 29.47 29.57 29.62 29.71 29.72 29.75 29.81 29.89
29.92 30.01 30.06 30.08 30.12 30.16 30.23 30.27 30.32 30.41
30.42 30.49 30.51 30.56 30.60 30.65 30.66 30.68 30.73 30.77
30.80 30.85 30.89 30.93 30.95 31.03 31.06 31.10 31.16 31.19
31.20 31.24 31.29 31.34 31.35 31.39 31.42 31.47 31.49 31.52
31.54 31.56 31.57 31.60 31.64 31.64 31.70 31.72 31.76 31.79
31.82 31.86 31.88 31.90 31.95 31.98 31.99 32.03 32.05 32.09
32.11 32.14 32.16 32.19 32.20 32.23 32.28 32.30 32.33 32.34
32.39 32.42 32.44 32.48 32.51 32.55 32.58 32.62 32.63 32.67
32.72 32.74 32.76 32.78 32.83 32.83 32.85 32.90 32.94 32.96
32.98 33.00 33.04 33.07 33.10 33.11 33.14 33.16 33.18 33.20
33.24 33.29 33.32 33.33 33.36 33.38 33.42 33.43 33.46 33.49
33.53 33.55 33.57 33.58 33.62 33.63 33.66 33.69 33.70 33.72
33.73 33.79 33.80 33.82 33.84 33.87 33.91 33.92 33.94 34.00
34.02 34.04 34.07 34.08 34.11 34.14 34.17 34.18 34.22 34.23
34.29 34.29 34.32 34.37 34.41 34.42 34.44 34.48 34.53 34.54
34.55 34.58 34.63 34.66 34.68 34.71 34.74 34.77 34.80 34.84
34.86 34.87 34.90 34.95 34.99 35.01 35.02 35.05 35.09 35.11
35.12 35.14 35.15 35.20 35.23 35.27 35.29 35.33 35.35 35.41
35.43 35.45 35.47 35.52 35.56 35.59 35.63 35.66 35.69 35.72
35.78 35.83 35.84 35.90 35.94 35.97 35.99 36.04 36.05 36.09
36.12 36.17 36.19 36.22 36.28 36.28 36.29 36.36 36.39 36.46
36.49 36.50 36.54 36.57 36.61 36.72 36.75 36.78 36.83 36.90
37.00 37.10 37.26 37.34 37.45 37.48 37.49 37.54 37.87 37.90
37.95 37.99 38.08 38.17 38.32 38.41 38.53 38.56 38.64 38.71
38.75 38.81 38.83 38.91 38.97 39.15 39.36 39.47 39.65 39.67
39.72 39.90 39.93 40.05 40.15 40.32 40.41 40.53 40.72 40.91
40.99 41.22 41.33 41.39 41.48 41.56 41.62 41.69 41.85 41.97
42.08 42.13 42.31 42.46 42.52 42.72 42.80 43.15 43.26 43.32
43.44 43.64 43.87 44.14 44.21 44.27 44.44 44.58 44.72 44.74
44.91 44.97 45.06 45.18 45.23 45.28 45.41 45.44 45.50 45.56
45.67 45.76 45.82 45.96 46.02 46.11 46.18 46.26 46.30 46.36
46.39 46.48 46.50 46.54 46.57 46.67 46.71 46.79 46.87 46.92
46.96 47.05 47.15 47.19 47.27 47.37 47.38 47.43 47.57 47.61
47.62 47.77 47.78 47.85 47.91 47.95 47.98 48.04 48.10 48.14
48.22 48.30 48.34 48.40 48.46 48.52 48.54 48.58 48.66 48.69
48.71 48.80 48.89 48.96 49.00 49.06 49.08 49.17 49.22 49.27
49.34 49.41 49.49 49.52 49.55 49.61 49.63 49.69 49.73 49.77
49.81 49.84 49.91 49.93 49.99 50.07 50.11 50.14 50.20 50.26
50.30 50.31 50.37 50.42 50.47 50.54 50.60 50.64 50.67 50.72
50.76 50.80 50.86 50.90 50.95 51.00 51.02 51.04 51.11 51.14
51.21 51.23 51.29 51.33 51.39 51.46 51.48 51.52 51.58 51.62
51.65 51.71 51.74 51.78 51.85 51.90 51.95 52.00 52.09 52.19
52.23 52.27 52.36 52.45 52.47 52.53 52.62 52.66 52.71 52.75
52.83 52.87 52.90 52.96 52.99 53.04 53.09 53.18 53.24 53.30
53.32 53.35 53.40 53.52 53.57 53.63 53.69 53.80 53.88 53.94
53.98 54.06 54.10 54.14 54.19 54.20 54.30 54.36 54.45 54.47
54.56 54.63 54.70 54.73 54.79 54.83 54.86 54.93 55.01 55.10
55.16 55.26 55.33 55.38 55.41 55.52 55.59 55.67 55.76 55.86
56.05 56.08 56.11 56.19 56.51 56.55 56.74 56.81 57.05 57.17
57.27 57.44 57.65 57.72 57.87 57.97 58.23 58.31 58.43 58.53
58.56 58.59 58.71 58.77 59.00 59.10 59.13 59.21 59.33 59.62
59.78 60.11 60.28 60.64 60.73 60.77 60.78 61.35 61.62 61.78
62.17 62.45 62.48 62.66 62.82 63.01 63.06 63.14 63.32 63.36
63.49 63.57 63.67 63.86 64.08 64.17 64.36 64.99 65.16 65.49
65.53 65.67 65.79 66.00 66.43 66.53 66.58 67.19 67.31 67.49
67.65 68.04 68.22 68.90 68.93 82.93 83.17 83.24 83.49 83.78
83.86 98.43 98.96 99.37 99.65 99.82 100.42 100.71 100.94 100.96
101.19 101.22 101.53 101.98 102.22 102.35 102.59 102.71 102.87 103.04
103.31 103.48 103.65 103.67 103.96 104.08 104.13 104.24 104.36 104.44
104.50 104.67 104.76 104.90 105.05 105.09 105.14 105.26 105.33 105.48
105.55 105.61 105.68 105.72 105.84 105.93 105.99 106.07 106.15 106.28
106.34 106.43 106.49 106.59 106.74 106.80 106.85 106.92 107.00 107.12
107.20 107.33 107.36 107.41 107.55 107.63 107.73 107.86 107.92 108.00
108.22 108.26 108.36 108.42 108.55 108.59 108.73 108.81 108.87 109.03
109.08 109.16 109.31 109.44 109.54 109.64 109.68 109.74 109.89 109.98
110.09 110.14 110.18 110.32 110.38 110.43 110.49 110.52 110.68 110.78
110.79 110.98 111.05 111.07 111.14 111.19 111.21 111.24 111.32 111.42
111.49 111.57 111.70 111.80 111.88 111.99 112.07 112.21 112.36 112.47
112.67 112.71 112.77 112.80 113.16 113.35 113.46 113.48 113.68 114.85
114.91 115.02 115.13 115.15 115.36 116.00 116.17 116.61 116.91 117.32
117.57 117.87 118.05 118.16 118.31 118.68 118.81 118.94 119.05 119.09
119.20 119.30 119.37 119.47 119.58 119.64 119.71 119.81 119.91 119.97
120.08 120.19 120.28 120.32 120.42 120.63 120.69 120.77 120.92 120.98
121.04 121.12 121.25 121.47 121.56 121.68 121.73 121.80 122.05 122.18
122.21 122.32 122.41 122.58 122.67 122.79 122.84 122.99 123.03 123.23
123.29 123.48 123.56 123.65 123.74 123.82 123.87 123.91 123.98 124.06
124.15 124.27 124.31 124.45 124.61 124.75 124.81 124.91 124.94 125.09
125.26 125.33 125.46 125.49 125.58 125.60 125.74 125.82 125.87 125.99
126.01 126.08 126.17 126.31 126.39 126.43 126.46 126.53 126.59 126.66
126.76 126.82 126.84 126.94 127.07 127.12 127.16 127.22 127.32 127.39
127.48 127.55 127.64 127.67 127.78 127.86 127.94 128.00 128.06 128.09
128.20 128.28 128.31 128.37 128.41 128.46 128.53 128.66 128.71 128.79
128.89 128.96 129.04 129.12 129.17 129.30 129.38 129.52 129.58 129.60
129.61 129.69 129.77 129.89 129.94 130.04 130.13 130.16 130.20 130.35
130.41 130.54 130.67 130.78 130.84 130.91 131.07 131.13 131.29 131.31
131.38 131.49 131.55 131.68 131.78 131.88 132.03 132.84 133.45 134.18
134.79
4 1 -23.86 -23.85 -23.71 -23.71 -23.71 -23.71 -23.41 -22.78 -22.74 -22.72
-22.61 -22.53 -22.44 -22.40 -22.36 -22.34 -22.30 -22.29 -22.28 -22.27
-22.25 -22.19 -22.16 -22.16 -22.16 -22.14 -22.12 -22.12 -22.11 -22.08
-22.08 -22.05 -22.04 -22.03 -22.01 -21.99 -21.99 -21.98 -21.98 -21.97
-21.96 -21.96 -21.94 -21.94 -21.93 -21.91 -21.90 -21.88 -21.88 -21.87
-21.87 -21.86 -21.83 -21.81 -21.76 -21.75 -21.66 -21.64 -21.52 -21.45
-21.43 -21.38 -21.34 -21.33 -21.27 -21.25 -12.34 -12.24 -12.18 -12.18
-12.12 -12.12 -11.84 -11.29 -11.28 -11.25 -11.23 -11.22 -11.22 -11.14
-11.14 -11.13 -11.12 -11.11 -11.10 -11.10 -11.08 -11.08 -11.08 -11.06
-11.06 -11.05 -11.04 -11.04 -11.02 -11.02 -11.00 -11.00 -10.99 -10.99
-10.98 -10.97 -10.96 -10.96 -10.96 -10.95 -10.94 -10.94 -10.94 -10.93
-10.93 -10.93 -10.92 -10.92 -10.91 -10.91 -10.90 -10.90 -10.90 -10.89
-10.88 -10.86 -10.86 -10.86 -10.85 -10.85 -10.84 -10.84 -10.83 -10.83
-10.83 -10.82 -10.81 -10.81 -10.80 -10.80 -10.80 -10.79 -10.79 -10.78
-10.78 -10.77 -10.76 -10.76 -10.76 -10.75 -10.74 -10.74 -10.73 -10.73
-10.73 -10.72 -10.71 -10.71 -10.71 -10.70 -10.70 -10.69 -10.69 -10.68
-10.68 -10.67 -10.66 -10.66 -10.66 -10.66 -10.64 -10.64 -10.63 -10.63
-10.62 -10.62 -10.61 -10.61 -10.60 -10.59 -10.59 -10.58 -10.58 -10.58
-10.57 -10.57 -10.56 -10.55 -10.55 -10.55 -10.54 -10.54 -10.53 -10.53
-10.53 -10.52 -10.51 -10.50 -10.50 -10.50 -10.49 -10.49 -10.48 -10.48
-10.47 -10.47 -10.46 -10.46 -10.45 -10.45 -10.44 -10.44 -10.43 -10.42
-10.42 -10.41 -10.41 -10.40 -10.39 -10.39 -10.39 -10.37 -10.37 -10.37
-10.35 -10.35 -10.34 -10.34 -10.33 -10.32 -10.32 -10.31 -10.30 -10.29
-10.29 -10.28 -10.28 -10.27 -10.27 -10.26 -10.25 -10.24 -10.24 -10.23
-10.22 -10.21 -10.21 -10.21 -10.20 -10.19 -10.17 -10.16 -10.15 -10.14
-10.14 -10.13 -10.13 -10.13 -10.12 -10.11 -10.11 -10.09 -10.09 -10.09
-10.08 -10.08 -10.07 -10.07 -10.06 -10.06 -10.06 -10.06 -10.05 -10.05
-10.04 -10.04 -10.03 -10.02 -10.02 -10.01 -10.01 -10.01 -10.00 -9.99
-9.99 -9.98 -9.98 -9.97 -9.97 -9.96 -9.96 -9.95 -9.95 -9.95
-9.94 -9.94 -9.93 -9.93 -9.93 -9.92 -9.91 -9.91 -9.91 -9.90
-9.90 -9.90 -9.89 -9.89 -9.89 -9.88 -9.88 -9.88 -9.87 -9.87
-9.86 -9.86 -9.85 -9.85 -9.85 -9.84 -9.84 -9.83 -9.83 -9.82
-9.82 -9.82 -9.81 -9.81 -9.81 -9.80 -9.80 -9.79 -9.79 -9.79
-9.78 -9.78 -9.78 -9.77 -9.77 -9.76 -9.76 -9.75 -9.74 -9.74
-9.74 -9.73 -9.73 -9.73 -9.72 -9.72 -9.72 -9.71 -9.70 -9.69
-9.68 -9.68 -9.67 -9.65 -9.65 -9.62 -9.62 -9.62 -9.61 -9.60
-9.59 -9.59 -9.58 -9.57 -9.57 -9.55 -9.55 -9.53 -9.51 -9.51
-9.42 -9.42 -9.41 -9.25 -9.21 -9.18 -9.12 -9.02 -9.02 -9.00
-8.99 -8.98 -8.98 -8.97 -8.93 -8.92 -8.88 -8.86 -8.86 -8.82
-8.80 -8.79 -8.72 -8.71 -8.70 -8.69 -8.67 -8.66 -8.63 -8.61
-8.58 -8.56 -8.51 -8.48 -8.47 -8.43 -8.40 -8.38 -8.36 -8.35
-8.32 -8.30 -8.26 -8.23 -8.22 -8.22 -8.20 -8.18 -8.08 -8.06
-8.03 -8.03 -8.00 -8.00 -7.96 -7.95 -7.93 -7.92 -7.91 -7.85
-7.85 -7.80 -7.77 -7.74 -7.70 -7.65 -7.65 -7.61 -7.61 -7.58
-7.56 -7.53 -7.49 -7.47 -7.42 -7.40 -7.37 -7.37 -7.36 -7.35
-7.31 -7.28 -7.26 -7.25 -7.23 -7.21 -7.18 -7.12 -7.10 -7.08
-7.06 -7.05 -7.05 -7.03 -7.02 -6.99 -6.99 -6.94 -6.91 -6.89
-6.89 -6.85 -6.85 -6.78 -6.76 -6.74 -6.70 -6.68 -6.67 -6.67
-6.66 -6.64 -6.62 -6.62 -6.58 -6.57 -6.55 -6.54 -6.51 -6.48
-6.47 -6.47 -6.44 -6.43 -6.43 -6.40 -6.39 -6.37 -6.35 -6.34
-6.33 -6.30 -6.29 -6.28 -6.25 -6.22 -6.22 -6.21 -6.18 -6.17
-6.15 -6.13 -6.10 -6.09 -6.07 -6.06 -6.05 -6.04 -6.03 -6.01
-5.99 -5.98 -5.95 -5.94 -5.93 -5.88 -5.86 -5.85 -5.84 -5.82
-5.81 -5.79 -5.78 -5.76 -5.75 -5.72 -5.71 -5.70 -5.68 -5.67
-5.66 -5.64 -5.62 -5.61 -5.55 -5.53 -5.52 -5.48 -5.45 -5.40
-5.38 -5.36 -5.34 -5.29 -5.27 -5.25 -5.24 -5.23 -5.21 -5.17
-5.15 -5.13 -5.08 -4.93 -3.35 -3.00 -2.45 -2.35 -1.87 -1.48
-1.06 -0.92 -0.92 -0.66 -0.63 -0.60 -0.56 -0.55 -0.52 -0.33
-0.33 -0.28 -0.15 -0.10 0.02 0.14 0.19 0.24 0.32 0.36
0.55 0.60 0.66 0.77 0.82 0.89 0.90 0.99 1.00 1.03
1.05 1.10 1.26 1.31 1.36 1.45 1.47 1.48 1.70 1.74
1.78 1.83 1.89 1.93 1.94 2.01 2.05 2.06 2.13 2.27
2.28 2.42 2.48 2.51 2.56 2.57 2.63 2.66 2.76 2.78
2.81 2.92 2.93 3.10 3.14 3.19 3.26 3.29 3.32 3.40
3.42 3.49 3.52 3.54 3.55 3.62 3.64 3.66 3.72 3.72
3.81 3.83 3.87 3.91 3.94 3.97 4.00 4.04 4.05 4.10
4.13 4.19 4.21 4.24 4.27 4.29 4.32 4.36 4.40 4.42
4.44 4.45 4.46 4.49 4.50 4.64 4.65 4.71 4.76 4.84
4.85 4.89 4.94 4.99 5.03 5.07 5.08 5.13 5.19 5.23
5.24 5.44 5.47 5.57 5.63 5.68 5.68 5.68 5.76 5.86
5.91 5.97 6.02 6.04 6.06 6.07 6.09 6.13 6.17 6.24
6.33 6.34 6.39 6.50 6.51 6.58 6.66 6.68 6.77 6.79
6.80 6.81 6.88 6.98 7.02 7.15 7.17 7.19 7.27 7.37
7.41 7.46 7.57 7.59 7.71 7.73 7.80 7.97 7.98 8.05
8.13 8.16 8.22 8.26 8.31 8.31 8.44 8.46 8.47 8.50
8.53 8.59 8.67 8.72 8.73 8.78 8.83 8.87 8.90 8.95
8.97 9.03 9.09 9.11 9.14 9.18 9.18 9.21 9.28 9.32
9.33 9.36 9.37 9.39 9.40 9.41 9.43 9.45 9.47 9.49
9.51 9.55 9.57 9.59 9.62 9.65 9.68 9.71 9.71 9.79
9.81 9.83 9.94 10.00 10.03 10.05 10.10 10.13 10.17 10.20
10.27 10.29 10.30 10.37 10.43 10.45 10.53 10.57 10.60 10.67
10.68 10.76 10.76 10.83 10.84 10.87 10.93 10.97 11.10 11.17
11.27 11.41 11.50 12.19 12.19 12.44 12.44 12.53 12.53 13.95
14.45 14.48 15.35 15.35 15.61 15.61 16.60 16.70 16.71 16.83
16.83 16.90 17.18 17.48 17.52 17.65 17.98 18.04 18.29 18.47
18.49 18.56 18.79 18.80 19.13 19.19 19.27 19.45 19.49 19.72
19.97 19.99 20.18 20.25 20.36 20.42 20.58 20.64 20.94 21.08
21.27 21.30 21.57 21.60 21.78 21.90 21.91 22.05 22.09 22.24
22.43 22.49 22.71 22.95 23.00 23.44 23.80 23.80 23.97 24.12
24.15 24.71 24.85 24.98 25.17 25.67 25.75 25.89 25.96 26.43
26.76 26.80 26.97 27.19 27.21 27.27 27.40 27.57 27.99 28.09
28.21 28.35 28.36 28.44 28.46 28.48 28.49 28.50 28.60 28.61
28.73 28.78 28.85 28.93 28.96 29.15 29.16 29.31 29.36 29.37
29.43 29.47 29.55 29.60 29.62 29.71 29.73 29.78 29.83 29.95
29.99 30.06 30.13 30.15 30.21 30.27 30.28 30.33 30.43 30.49
30.52 30.60 30.61 30.62 30.68 30.73 30.76 30.78 30.83 30.87
30.93 30.94 30.98 31.01 31.02 31.04 31.08 31.11 31.17 31.18
31.25 31.28 31.32 31.32 31.34 31.36 31.40 31.46 31.48 31.54
31.55 31.60 31.64 31.65 31.69 31.69 31.73 31.77 31.80 31.82
31.83 31.90 31.90 31.97 31.98 31.98 32.02 32.02 32.03 32.11
32.12 32.15 32.19 32.25 32.28 32.33 32.35 32.36 32.37 32.41
32.44 32.47 32.53 32.55 32.56 32.58 32.63 32.63 32.68 32.69
32.71 32.75 32.77 32.77 32.83 32.86 32.87 32.90 32.91 32.93
32.97 33.01 33.02 33.04 33.11 33.11 33.17 33.21 33.22 33.25
33.25 33.29 33.32 33.36 33.38 33.43 33.44 33.46 33.49 33.51
33.52 33.59 33.61 33.65 33.67 33.69 33.70 33.76 33.80 33.80
33.85 33.89 33.90 33.92 33.95 33.95 33.99 34.00 34.05 34.06
34.09 34.10 34.14 34.16 34.17 34.18 34.24 34.27 34.28 34.33
34.33 34.38 34.38 34.44 34.44 34.48 34.50 34.53 34.58 34.59
34.61 34.65 34.72 34.73 34.75 34.79 34.81 34.83 34.86 34.86
34.88 34.92 34.93 34.94 34.98 34.99 35.01 35.02 35.03 35.05
35.07 35.08 35.14 35.15 35.16 35.19 35.22 35.25 35.28 35.33
35.34 35.40 35.41 35.43 35.45 35.49 35.52 35.53 35.56 35.57
35.60 35.65 35.67 35.68 35.72 35.74 35.77 35.78 35.84 35.86
35.95 35.95 36.01 36.02 36.05 36.07 36.11 36.13 36.18 36.24
36.27 36.34 36.35 36.36 36.42 36.44 36.53 36.67 36.69 36.81
36.83 36.93 36.95 37.13 37.16 37.18 37.29 37.53 37.81 37.97
37.97 38.01 38.15 38.21 38.21 38.49 38.53 38.55 38.63 38.68
38.71 38.88 38.99 39.21 39.37 39.40 39.48 39.84 39.84 39.94
39.95 40.01 40.13 40.30 40.54 40.70 40.79 40.86 40.90 41.12
41.13 41.18 41.47 41.49 41.57 41.68 41.75 41.77 41.91 42.11
42.15 42.27 42.42 42.44 42.68 42.72 42.79 42.91 43.31 43.47
43.62 43.73 43.75 43.93 43.95 44.01 44.30 44.32 44.53 44.57
44.75 44.85 44.90 45.00 45.22 45.31 45.43 45.45 45.56 45.65
45.71 45.73 45.79 45.88 45.93 46.07 46.08 46.30 46.38 46.42
46.48 46.55 46.59 46.64 46.67 46.74 46.77 46.86 46.88 46.97
47.00 47.14 47.22 47.30 47.35 47.42 47.48 47.52 47.55 47.66
47.70 47.70 47.81 47.88 47.96 48.02 48.06 48.10 48.21 48.22
48.30 48.33 48.35 48.38 48.44 48.49 48.52 48.55 48.64 48.74
48.81 48.87 48.90 48.92 49.01 49.03 49.15 49.29 49.35 49.36
49.40 49.49 49.51 49.58 49.61 49.65 49.72 49.73 49.78 49.82
49.89 49.95 49.97 50.04 50.06 50.12 50.17 50.21 50.26 50.34
50.36 50.44 50.47 50.50 50.56 50.56 50.66 50.69 50.75 50.77
50.85 50.85 50.94 51.00 51.01 51.04 51.11 51.12 51.16 51.19
51.26 51.27 51.41 51.43 51.47 51.49 51.59 51.60 51.69 51.72
51.80 51.80 51.90 51.96 52.02 52.16 52.20 52.24 52.27 52.33
52.35 52.41 52.42 52.49 52.53 52.60 52.62 52.71 52.71 52.83
52.85 52.93 52.99 53.05 53.05 53.14 53.17 53.18 53.32 53.36
53.37 53.41 53.49 53.58 53.59 53.64 53.67 53.75 53.78 53.82
53.83 53.83 53.94 53.99 54.00 54.13 54.15 54.17 54.23 54.29
54.32 54.39 54.41 54.43 54.49 54.50 54.56 54.67 54.77 54.81
54.91 54.98 55.03 55.17 55.35 55.41 55.46 55.64 55.71 55.80
55.82 55.92 55.93 56.11 56.49 56.49 56.56 56.66 56.84 57.09
57.44 57.59 57.59 57.75 57.90 57.91 57.94 58.25 58.58 58.62
58.62 59.15 59.28 59.42 59.52 59.52 59.78 59.78 59.81 60.08
60.15 60.58 60.73 61.08 61.12 61.35 61.37 61.55 61.64 61.77
61.93 61.96 62.13 62.42 62.68 62.69 62.80 63.11 63.25 63.30
63.57 63.71 64.01 64.07 64.17 64.82 64.90 65.22 65.23 65.45
65.59 65.69 65.74 65.81 66.19 66.24 66.59 66.59 67.03 67.30
67.31 68.28 68.31 69.34 69.37 82.85 82.86 83.50 83.51 83.66
84.01 98.65 100.01 100.08 100.08 100.13 100.25 100.28 101.07 101.07
101.23 101.24 101.39 101.52 101.54 102.06 102.18 102.28 102.31 102.50
103.07 103.09 103.25 103.39 103.67 103.94 103.97 104.15 104.33 104.42
104.45 104.54 104.73 104.75 104.90 104.97 105.09 105.15 105.31 105.34
105.53 105.53 105.66 105.67 105.80 105.83 105.96 105.97 106.10 106.22
106.24 106.42 106.50 106.53 106.56 106.78 106.83 106.83 107.18 107.20
107.26 107.38 107.42 107.45 107.60 107.61 107.72 107.75 107.81 107.97
107.99 108.06 108.27 108.29 108.38 108.49 108.58 108.74 108.81 108.81
108.90 108.98 109.05 109.16 109.26 109.46 109.53 109.69 109.72 109.72
109.85 110.04 110.09 110.21 110.36 110.44 110.51 110.56 110.60 110.72
110.73 110.89 110.89 110.96 111.12 111.17 111.27 111.40 111.53 111.60
111.65 111.69 111.87 111.89 112.00 112.21 112.25 112.34 112.45 112.61
112.62 112.85 112.87 112.88 112.99 113.32 113.45 114.00 114.15 115.05
115.13 115.17 115.21 115.31 115.33 115.33 115.51 116.38 116.85 117.09
117.33 117.48 117.64 117.74 118.06 118.16 118.49 118.66 118.94 118.95
119.12 119.22 119.25 119.37 119.44 119.56 119.59 119.71 119.82 119.85
120.10 120.15 120.18 120.34 120.45 120.61 120.69 120.87 120.88 120.92
121.01 121.16 121.19 121.35 121.60 121.65 121.83 121.95 122.04 122.07
122.20 122.48 122.60 122.68 122.73 122.81 122.88 122.90 123.08 123.21
123.27 123.43 123.65 123.68 123.78 123.80 124.02 124.19 124.21 124.32
124.32 124.34 124.37 124.46 124.60 124.64 124.74 125.08 125.18 125.19
125.34 125.42 125.52 125.58 125.68 125.70 125.81 125.85 126.00 126.04
126.07 126.11 126.23 126.34 126.36 126.38 126.48 126.50 126.60 126.67
126.68 126.73 126.75 126.93 126.94 127.04 127.08 127.16 127.22 127.38
127.40 127.49 127.60 127.65 127.67 127.74 127.85 127.96 127.97 128.01
128.07 128.16 128.22 128.27 128.34 128.36 128.48 128.48 128.63 128.70
128.81 128.89 128.93 128.99 129.02 129.13 129.21 129.28 129.59 129.78
129.79 130.03 130.11 130.20 130.22 130.28 130.55 130.63 130.64 130.66
130.67 130.85 130.85 130.91 131.12 131.13 131.19 131.19 131.28 131.53
131.77 131.81 131.92 132.00 132.18 132.41 132.51 132.89 133.40 134.27
135.88
5 1 -23.84 -23.83 -23.78 -23.77 -23.67 -23.66 -23.40 -22.78 -22.74 -22.68
-22.58 -22.54 -22.49 -22.44 -22.40 -22.35 -22.31 -22.28 -22.25 -22.25
-22.22 -22.20 -22.18 -22.14 -22.14 -22.13 -22.11 -22.10 -22.10 -22.08
-22.07 -22.05 -22.04 -22.04 -22.03 -22.02 -22.01 -22.00 -21.99 -21.98
-21.96 -21.95 -21.93 -21.93 -21.91 -21.91 -21.90 -21.90 -21.88 -21.88
-21.87 -21.85 -21.83 -21.79 -21.77 -21.75 -21.66 -21.62 -21.54 -21.49
-21.42 -21.36 -21.34 -21.32 -21.27 -21.25 -12.31 -12.25 -12.22 -12.17
-12.12 -12.08 -11.84 -11.30 -11.28 -11.25 -11.22 -11.21 -11.21 -11.14
-11.12 -11.11 -11.10 -11.09 -11.09 -11.08 -11.07 -11.06 -11.05 -11.05
-11.05 -11.04 -11.03 -11.02 -11.02 -11.01 -11.00 -11.00 -10.99 -10.99
-10.98 -10.98 -10.97 -10.97 -10.96 -10.96 -10.96 -10.95 -10.94 -10.93
-10.93 -10.93 -10.92 -10.92 -10.91 -10.91 -10.91 -10.90 -10.89 -10.89
-10.88 -10.88 -10.87 -10.86 -10.86 -10.86 -10.85 -10.84 -10.84 -10.84
-10.83 -10.82 -10.82 -10.81 -10.80 -10.80 -10.79 -10.79 -10.79 -10.78
-10.78 -10.77 -10.77 -10.77 -10.76 -10.76 -10.75 -10.74 -10.74 -10.73
-10.73 -10.73 -10.72 -10.72 -10.71 -10.70 -10.70 -10.70 -10.69 -10.69
-10.68 -10.68 -10.68 -10.67 -10.67 -10.67 -10.66 -10.66 -10.65 -10.64
-10.64 -10.64 -10.63 -10.63 -10.62 -10.62 -10.61 -10.60 -10.60 -10.59
-10.59 -10.58 -10.57 -10.56 -10.56 -10.56 -10.55 -10.54 -10.53 -10.53
-10.52 -10.52 -10.51 -10.50 -10.50 -10.50 -10.49 -10.48 -10.48 -10.47
-10.47 -10.46 -10.46 -10.44 -10.44 -10.43 -10.43 -10.42 -10.41 -10.41
-10.40 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37 -10.37 -10.36 -10.36
-10.35 -10.35 -10.34 -10.34 -10.33 -10.33 -10.32 -10.32 -10.32 -10.31
-10.31 -10.29 -10.29 -10.28 -10.27 -10.27 -10.26 -10.26 -10.25 -10.24
-10.22 -10.22 -10.21 -10.21 -10.20 -10.19 -10.18 -10.18 -10.17 -10.15
-10.14 -10.13 -10.12 -10.12 -10.12 -10.11 -10.11 -10.11 -10.11 -10.10
-10.09 -10.08 -10.08 -10.08 -10.07 -10.06 -10.06 -10.05 -10.03 -10.03
-10.02 -10.02 -10.02 -10.01 -10.01 -10.00 -10.00 -9.99 -9.99 -9.98
-9.98 -9.98 -9.97 -9.97 -9.96 -9.96 -9.95 -9.95 -9.94 -9.94
-9.94 -9.93 -9.93 -9.92 -9.92 -9.92 -9.91 -9.91 -9.91 -9.90
-9.90 -9.89 -9.89 -9.89 -9.88 -9.88 -9.88 -9.87 -9.87 -9.86
-9.86 -9.86 -9.85 -9.85 -9.84 -9.84 -9.84 -9.84 -9.83 -9.82
-9.82 -9.82 -9.81 -9.81 -9.81 -9.80 -9.80 -9.79 -9.79 -9.78
-9.78 -9.77 -9.77 -9.76 -9.75 -9.75 -9.75 -9.75 -9.74 -9.74
-9.73 -9.73 -9.73 -9.72 -9.72 -9.71 -9.71 -9.70 -9.69 -9.69
-9.68 -9.68 -9.67 -9.66 -9.66 -9.65 -9.64 -9.64 -9.62 -9.61
-9.60 -9.59 -9.58 -9.57 -9.57 -9.55 -9.53 -9.53 -9.50 -9.50
-9.46 -9.43 -9.42 -9.29 -9.22 -9.17 -9.12 -9.08 -9.07 -9.04
-9.01 -9.00 -8.98 -8.96 -8.95 -8.93 -8.88 -8.87 -8.85 -8.84
-8.82 -8.79 -8.76 -8.72 -8.71 -8.70 -8.69 -8.66 -8.63 -8.62
-8.58 -8.57 -8.55 -8.54 -8.51 -8.47 -8.45 -8.44 -8.40 -8.37
-8.32 -8.30 -8.28 -8.26 -8.22 -8.21 -8.18 -8.15 -8.13 -8.10
-8.08 -8.06 -7.98 -7.95 -7.92 -7.87 -7.85 -7.82 -7.79 -7.77
-7.75 -7.69 -7.65 -7.62 -7.61 -7.56 -7.55 -7.52 -7.51 -7.49
-7.47 -7.46 -7.44 -7.42 -7.39 -7.35 -7.32 -7.30 -7.27 -7.24
-7.23 -7.21 -7.20 -7.17 -7.16 -7.15 -7.13 -7.11 -7.10 -7.08
-7.06 -7.05 -7.02 -7.01 -6.99 -6.97 -6.96 -6.92 -6.91 -6.90
-6.88 -6.87 -6.85 -6.80 -6.77 -6.76 -6.74 -6.72 -6.71 -6.67
-6.66 -6.64 -6.62 -6.60 -6.58 -6.56 -6.54 -6.52 -6.50 -6.49
-6.48 -6.45 -6.43 -6.42 -6.40 -6.39 -6.39 -6.36 -6.34 -6.33
-6.31 -6.29 -6.28 -6.28 -6.26 -6.26 -6.24 -6.22 -6.20 -6.18
-6.17 -6.16 -6.16 -6.15 -6.12 -6.12 -6.09 -6.08 -6.07 -6.06
-6.04 -6.02 -6.02 -6.00 -5.99 -5.98 -5.97 -5.95 -5.94 -5.92
-5.92 -5.90 -5.85 -5.84 -5.83 -5.81 -5.77 -5.75 -5.73 -5.69
-5.67 -5.65 -5.62 -5.60 -5.57 -5.53 -5.52 -5.49 -5.45 -5.44
-5.40 -5.38 -5.37 -5.35 -5.33 -5.26 -5.25 -5.24 -5.22 -5.21
-5.16 -5.15 -5.08 -5.04 -3.07 -2.77 -2.16 -2.13 -1.98 -1.64
-1.50 -1.44 -1.27 -1.06 -0.87 -0.72 -0.43 -0.34 -0.28 -0.08
0.03 0.14 0.26 0.30 0.34 0.39 0.41 0.46 0.49 0.52
0.57 0.64 0.70 0.79 0.83 0.89 0.99 1.03 1.10 1.12
1.14 1.19 1.23 1.25 1.31 1.36 1.43 1.49 1.54 1.56
1.64 1.65 1.68 1.75 1.80 1.91 1.98 2.05 2.14 2.21
2.23 2.28 2.29 2.34 2.38 2.44 2.53 2.55 2.58 2.60
2.62 2.69 2.84 2.90 2.96 3.04 3.08 3.14 3.20 3.27
3.29 3.35 3.41 3.48 3.54 3.59 3.67 3.69 3.73 3.76
3.82 3.87 3.89 3.92 3.95 4.00 4.03 4.05 4.09 4.10
4.16 4.18 4.21 4.22 4.24 4.28 4.32 4.37 4.39 4.47
4.53 4.56 4.61 4.62 4.66 4.77 4.81 4.83 4.90 4.95
5.01 5.04 5.07 5.08 5.21 5.25 5.40 5.45 5.46 5.51
5.57 5.61 5.66 5.75 5.78 5.82 5.89 5.92 5.95 5.98
5.99 6.03 6.09 6.11 6.22 6.25 6.30 6.33 6.39 6.42
6.49 6.53 6.55 6.61 6.63 6.64 6.69 6.74 6.76 6.84
6.92 6.94 6.96 7.00 7.03 7.09 7.17 7.21 7.26 7.35
7.42 7.48 7.55 7.62 7.68 7.75 7.76 7.79 7.81 7.87
7.91 7.96 7.97 8.04 8.10 8.14 8.17 8.21 8.25 8.28
8.33 8.39 8.44 8.48 8.54 8.62 8.65 8.66 8.72 8.76
8.78 8.79 8.86 8.90 8.91 8.93 8.96 8.99 9.04 9.07
9.11 9.13 9.15 9.18 9.22 9.25 9.29 9.31 9.37 9.41
9.44 9.47 9.51 9.59 9.62 9.66 9.71 9.73 9.77 9.79
9.84 9.88 9.91 9.95 10.00 10.01 10.04 10.07 10.13 10.16
10.22 10.24 10.28 10.32 10.38 10.42 10.47 10.54 10.57 10.60
10.69 10.74 10.79 10.79 10.81 10.87 11.15 11.23 11.35 11.62
11.63 11.63 11.80 11.98 12.13 12.16 12.36 12.36 12.56 14.01
14.43 14.52 15.01 15.31 16.08 16.10 16.29 16.50 16.52 16.62
16.95 17.09 17.71 18.04 18.12 18.23 18.30 18.40 18.61 18.73
18.81 18.91 18.97 19.04 19.17 19.32 19.43 19.69 19.75 19.90
20.03 20.21 20.35 20.49 20.54 20.72 20.83 20.95 21.06 21.23
21.33 21.40 21.51 21.66 21.70 21.89 21.98 22.09 22.33 22.53
22.88 23.08 23.23 23.41 23.64 23.84 23.91 24.18 24.26 24.34
24.60 24.67 24.75 25.02 25.16 25.24 25.48 25.83 26.27 26.56
26.82 26.86 26.93 27.04 27.69 27.76 27.79 27.94 27.98 28.07
28.13 28.20 28.25 28.29 28.39 28.43 28.49 28.55 28.60 28.65
28.73 28.82 28.86 28.88 28.91 28.98 29.07 29.19 29.23 29.27
29.32 29.37 29.46 29.57 29.62 29.71 29.72 29.75 29.81 29.89
29.92 30.02 30.06 30.08 30.12 30.16 30.23 30.27 30.32 30.41
30.42 30.49 30.51 30.56 30.60 30.64 30.66 30.67 30.74 30.77
30.80 30.85 30.89 30.93 30.95 31.03 31.06 31.10 31.16 31.19
31.20 31.24 31.29 31.34 31.35 31.39 31.42 31.47 31.49 31.52
31.54 31.56 31.57 31.60 31.64 31.65 31.70 31.72 31.76 31.79
31.82 31.86 31.88 31.90 31.95 31.98 31.99 32.03 32.05 32.09
32.11 32.14 32.16 32.19 32.20 32.24 32.28 32.30 32.33 32.34
32.39 32.42 32.44 32.48 32.51 32.54 32.58 32.62 32.63 32.67
32.72 32.75 32.76 32.78 32.83 32.84 32.85 32.90 32.94 32.96
32.98 33.00 33.04 33.07 33.10 33.11 33.14 33.16 33.18 33.20
33.23 33.29 33.31 33.33 33.36 33.38 33.42 33.43 33.46 33.49
33.53 33.55 33.57 33.58 33.62 33.63 33.66 33.69 33.70 33.72
33.73 33.79 33.80 33.81 33.84 33.87 33.91 33.92 33.94 34.00
34.02 34.04 34.07 34.08 34.11 34.15 34.16 34.18 34.22 34.23
34.29 34.29 34.32 34.37 34.41 34.43 34.44 34.48 34.53 34.54
34.55 34.58 34.62 34.65 34.68 34.71 34.74 34.78 34.80 34.84
34.86 34.87 34.90 34.95 34.98 35.01 35.02 35.05 35.09 35.11
35.12 35.14 35.16 35.20 35.23 35.27 35.28 35.33 35.35 35.41
35.43 35.45 35.47 35.52 35.56 35.60 35.63 35.66 35.69 35.72
35.78 35.83 35.84 35.90 35.94 35.97 35.99 36.03 36.05 36.09
36.12 36.17 36.20 36.22 36.27 36.28 36.29 36.36 36.39 36.46
36.49 36.50 36.53 36.57 36.61 36.73 36.75 36.79 36.83 36.90
37.00 37.09 37.26 37.34 37.45 37.48 37.49 37.54 37.87 37.90
37.95 37.99 38.09 38.17 38.32 38.41 38.53 38.56 38.64 38.71
38.75 38.81 38.83 38.91 38.97 39.15 39.36 39.47 39.65 39.67
39.72 39.90 39.93 40.05 40.15 40.31 40.42 40.54 40.72 40.91
40.99 41.22 41.33 41.39 41.48 41.56 41.62 41.70 41.85 41.97
42.08 42.13 42.31 42.46 42.52 42.72 42.80 43.15 43.26 43.32
43.44 43.64 43.87 44.13 44.21 44.27 44.44 44.57 44.72 44.74
44.91 44.98 45.06 45.18 45.22 45.29 45.41 45.44 45.50 45.56
45.67 45.76 45.82 45.96 46.02 46.11 46.18 46.26 46.30 46.36
46.39 46.48 46.50 46.54 46.57 46.67 46.71 46.79 46.87 46.92
46.96 47.05 47.15 47.19 47.27 47.37 47.38 47.43 47.57 47.61
47.62 47.76 47.78 47.85 47.91 47.95 47.98 48.04 48.11 48.14
48.22 48.31 48.34 48.39 48.46 48.52 48.54 48.58 48.67 48.69
48.71 48.81 48.88 48.96 49.00 49.06 49.08 49.17 49.22 49.27
49.34 49.41 49.49 49.52 49.55 49.60 49.63 49.69 49.73 49.77
49.81 49.84 49.91 49.93 49.99 50.08 50.11 50.13 50.20 50.26
50.29 50.31 50.37 50.42 50.47 50.55 50.60 50.64 50.68 50.71
50.77 50.79 50.86 50.91 50.95 51.00 51.02 51.04 51.12 51.14
51.20 51.23 51.29 51.33 51.39 51.46 51.48 51.52 51.58 51.62
51.65 51.70 51.74 51.78 51.85 51.90 51.95 52.01 52.09 52.19
52.24 52.27 52.36 52.45 52.47 52.53 52.62 52.66 52.71 52.75
52.83 52.87 52.90 52.96 52.99 53.04 53.09 53.18 53.23 53.30
53.32 53.35 53.40 53.52 53.57 53.63 53.69 53.80 53.89 53.94
53.98 54.06 54.10 54.14 54.19 54.20 54.30 54.36 54.45 54.46
54.56 54.63 54.70 54.74 54.79 54.83 54.86 54.92 55.01 55.10
55.16 55.26 55.34 55.37 55.41 55.52 55.59 55.67 55.76 55.87
56.05 56.08 56.11 56.19 56.51 56.55 56.74 56.82 57.05 57.17
57.27 57.44 57.65 57.72 57.87 57.98 58.24 58.31 58.43 58.52
58.56 58.59 58.71 58.77 59.00 59.10 59.13 59.22 59.33 59.62
59.77 60.11 60.28 60.65 60.73 60.77 60.78 61.34 61.63 61.77
62.17 62.46 62.48 62.67 62.82 63.01 63.06 63.14 63.32 63.36
63.49 63.57 63.67 63.87 64.07 64.17 64.36 64.99 65.16 65.48
65.54 65.67 65.79 66.00 66.42 66.53 66.58 67.19 67.31 67.50
67.64 68.05 68.22 68.90 68.93 82.93 83.17 83.24 83.49 83.78
83.86 98.43 98.96 99.37 99.65 99.82 100.43 100.71 100.94 100.96
101.19 101.22 101.53 101.98 102.22 102.35 102.59 102.71 102.87 103.04
103.31 103.48 103.65 103.67 103.96 104.09 104.13 104.23 104.36 104.45
104.50 104.67 104.75 104.89 105.05 105.10 105.14 105.26 105.33 105.48
105.55 105.61 105.69 105.72 105.84 105.93 105.98 106.07 106.15 106.29
106.34 106.42 106.49 106.58 106.75 106.80 106.85 106.92 107.00 107.12
107.20 107.33 107.36 107.40 107.56 107.63 107.73 107.86 107.92 108.00
108.21 108.26 108.36 108.42 108.55 108.59 108.73 108.81 108.87 109.03
109.08 109.16 109.31 109.44 109.54 109.64 109.68 109.74 109.89 109.98
110.09 110.14 110.17 110.31 110.38 110.44 110.49 110.52 110.68 110.78
110.79 110.98 111.04 111.07 111.14 111.19 111.21 111.24 111.32 111.42
111.49 111.57 111.70 111.80 111.88 111.99 112.07 112.21 112.36 112.47
112.67 112.71 112.77 112.80 113.16 113.35 113.46 113.48 113.68 114.85
114.91 115.02 115.13 115.15 115.36 116.00 116.17 116.62 116.90 117.31
117.56 117.90 118.06 118.15 118.29 118.68 118.81 118.94 119.05 119.09
119.20 119.30 119.37 119.46 119.57 119.64 119.71 119.81 119.91 119.97
120.08 120.19 120.28 120.32 120.41 120.63 120.69 120.77 120.92 120.98
121.03 121.12 121.25 121.47 121.56 121.68 121.74 121.80 122.05 122.17
122.21 122.32 122.41 122.57 122.68 122.78 122.84 122.99 123.04 123.24
123.29 123.48 123.55 123.65 123.74 123.82 123.87 123.91 123.99 124.05
124.15 124.27 124.32 124.44 124.62 124.75 124.82 124.91 124.93 125.09
125.26 125.33 125.46 125.49 125.58 125.61 125.74 125.82 125.87 125.99
126.01 126.08 126.18 126.32 126.39 126.43 126.46 126.53 126.59 126.67
126.76 126.82 126.85 126.94 127.06 127.12 127.15 127.22 127.32 127.38
127.48 127.55 127.64 127.68 127.78 127.85 127.94 127.99 128.05 128.09
128.19 128.28 128.31 128.38 128.40 128.47 128.52 128.66 128.70 128.79
128.90 128.96 129.05 129.12 129.16 129.30 129.38 129.52 129.59 129.60
129.61 129.69 129.77 129.89 129.94 130.04 130.14 130.17 130.21 130.34
130.42 130.54 130.67 130.78 130.84 130.91 131.07 131.12 131.29 131.31
131.38 131.49 131.55 131.68 131.79 131.88 132.03 132.82 133.46 134.17
134.79
siesta: Fermi energy = -5.072237 eV
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 = -11973.374842
siesta: Eions = 140156.437305
siesta: Ena = 12218.261462
siesta: Ekin = 113803.273865
siesta: Enl = -83796.188188
siesta: DEna = -247.156210
siesta: DUscf = 52.877544
siesta: DUext = 0.078510
siesta: Exc = -19855.953109
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -117981.242722
siesta: Etot = -117981.243430
siesta: FreeEng = -117981.318914
siesta: Final energy (eV):
siesta: Band Struct. = -11973.374842
siesta: Kinetic = 113803.273865
siesta: Hartree = 2163937.153058
siesta: Ext. field = 0.078510
siesta: Exch.-corr. = -19855.953109
siesta: Ion-electron =-4427935.919009
siesta: Ion-ion = 2052070.123255
siesta: Ekinion = 0.000000
siesta: Total = -117981.243430
siesta: Atomic forces (eV/Ang):
siesta: 1 0.004339 0.000666 -0.007386
siesta: 2 0.000695 0.005475 -0.008231
siesta: 3 0.003115 0.014482 -0.001559
siesta: 4 -0.005306 -0.004461 0.002112
siesta: 5 0.001066 0.007119 -0.003041
siesta: 6 0.004530 -0.007259 0.015056
siesta: 7 0.004166 -0.006640 0.028336
siesta: 8 0.003984 -0.001150 -0.003950
siesta: 9 -0.007407 -0.002077 -0.002697
siesta: 10 0.000770 0.009256 -0.015178
siesta: 11 0.000368 0.012295 -0.010361
siesta: 12 0.004012 -0.019334 -0.003832
siesta: 13 0.015587 -0.002393 -0.001450
siesta: 14 0.001590 -0.007778 0.011091
siesta: 15 -0.015394 -0.006260 -0.003666
siesta: 16 -0.003314 -0.010530 0.003055
siesta: 17 0.001128 -0.001670 0.007709
siesta: 18 -0.000622 -0.008946 -0.006192
siesta: 19 0.001401 -0.008092 0.006422
siesta: 20 0.000825 -0.000330 -0.016979
siesta: 21 -0.005111 -0.018598 0.002185
siesta: 22 -0.001433 0.006450 -0.007203
siesta: 23 -0.006473 -0.015101 0.003625
siesta: 24 -0.002859 0.008927 -0.008700
siesta: 25 0.004445 -0.005891 0.008153
siesta: 26 0.008957 0.000769 -0.003564
siesta: 27 0.000203 -0.006526 0.010162
siesta: 28 -0.008312 -0.005427 -0.004478
siesta: 29 -0.001596 -0.005971 0.002638
siesta: 30 -0.000756 0.008424 -0.005131
siesta: 31 -0.002474 0.001996 -0.003738
siesta: 32 -0.006028 -0.009727 -0.005800
siesta: 33 0.002714 -0.000258 0.000360
siesta: 34 0.003300 -0.011105 0.013736
siesta: 35 0.000435 0.024420 0.003858
siesta: 36 -0.007674 0.002381 -0.005199
siesta: 37 0.000638 0.007187 0.003855
siesta: 38 -0.003792 -0.002094 0.004702
siesta: 39 -0.002644 0.001765 -0.006470
siesta: 40 0.000413 -0.003154 0.009392
siesta: 41 0.001840 0.002758 -0.002758
siesta: 42 0.003011 -0.001157 0.005690
siesta: 43 -0.010612 -0.017535 -0.003161
siesta: 44 0.006250 -0.005252 -0.004890
siesta: 45 0.003536 -0.004097 -0.011262
siesta: 46 -0.005094 0.007239 0.000395
siesta: 47 0.003825 -0.011116 -0.001346
siesta: 48 -0.006612 -0.010034 0.003650
siesta: 49 -0.001314 -0.012748 0.753784
siesta: 50 0.000986 -0.011972 0.248440
siesta: 51 0.001046 -0.008552 0.127652
siesta: 52 0.072520 -0.040243 0.380670
siesta: 53 0.000102 -0.014216 0.115154
siesta: 54 -0.072256 -0.047583 0.380901
siesta: 55 -0.054902 0.124293 0.604149
siesta: 56 0.054870 -0.020929 0.195535
siesta: 57 0.050614 0.118324 0.540914
siesta: 58 -0.055755 -0.029975 0.143587
siesta: 59 -0.002266 0.021657 0.197555
siesta: 60 -0.002719 0.043085 0.020452
siesta: 61 -0.013434 0.032941 0.140027
siesta: 62 -0.005464 -0.061356 -0.051761
siesta: 63 0.079547 0.006801 0.066066
siesta: 64 0.022692 0.005103 0.037960
siesta: 65 -0.057470 0.003773 0.069313
siesta: 66 -0.008965 0.003496 0.043334
siesta: 67 -0.002061 -0.039249 -0.100292
siesta: 68 0.000563 0.054954 -0.145537
siesta: 69 -0.052741 -0.066011 -0.109074
siesta: 70 -0.026210 0.050916 -0.039686
siesta: 71 0.058527 -0.064800 -0.117112
siesta: 72 0.028273 0.058777 -0.042834
siesta: 73 0.001683 0.003794 -0.053584
siesta: 74 -0.000668 0.013413 -0.021129
siesta: 75 -0.005387 0.003550 -0.033686
siesta: 76 -0.000441 0.013204 0.003106
siesta: 77 0.008186 0.002974 -0.037324
siesta: 78 0.006060 0.011021 -0.006782
siesta: 79 0.000281 0.006999 0.024028
siesta: 80 0.000173 -0.011743 0.011108
siesta: 81 0.007270 0.014727 -0.009100
siesta: 82 0.005629 -0.012573 0.012920
siesta: 83 -0.004833 0.015065 -0.004036
siesta: 84 -0.004289 -0.015094 0.019710
siesta: 85 -0.005409 0.035427 0.100205
siesta: 86 -0.004224 0.038271 0.079938
siesta: 87 -0.001856 0.034865 0.092064
siesta: 88 -0.003838 0.042064 0.080867
siesta: 89 0.005137 0.033787 0.107785
siesta: 90 0.005085 0.037838 0.085620
siesta: 91 -0.008384 -0.025444 -0.102176
siesta: 92 -0.000953 -0.013020 -0.108200
siesta: 93 0.000379 -0.026779 -0.099038
siesta: 94 0.000953 -0.009377 -0.103891
siesta: 95 0.007088 -0.028293 -0.110303
siesta: 96 -0.000521 -0.007785 -0.104855
siesta: 97 0.000195 0.023599 0.155817
siesta: 98 0.001047 0.019707 0.159492
siesta: 99 0.001386 0.022872 0.152580
siesta: 100 0.001418 0.020981 0.158448
siesta: 101 -0.001044 0.021688 0.152214
siesta: 102 -0.000827 0.020334 0.158924
siesta: 103 0.002122 -0.015331 0.013051
siesta: 104 0.002151 -0.020739 0.015124
siesta: 105 -0.002993 -0.014973 0.014773
siesta: 106 -0.001388 -0.018986 0.013497
siesta: 107 0.001233 -0.013936 0.015911
siesta: 108 0.000407 -0.018187 0.017168
siesta: 109 0.001570 -0.170420 -0.168418
siesta: 110 0.000907 -0.169290 -0.171971
siesta: 111 -0.001568 -0.169438 -0.168755
siesta: 112 -0.000929 -0.168682 -0.171496
siesta: 113 -0.001067 -0.168339 -0.168484
siesta: 114 -0.000907 -0.170536 -0.171071
siesta: 115 -0.001827 0.068001 -0.202128
siesta: 116 -0.001811 0.071386 -0.203404
siesta: 117 0.001039 0.067610 -0.200873
siesta: 118 -0.000089 0.069629 -0.204337
siesta: 119 0.000486 0.065786 -0.204715
siesta: 120 0.000040 0.070978 -0.203169
siesta: 121 -0.000585 0.067645 -0.341992
siesta: 122 -0.000441 0.066191 -0.338912
siesta: 123 0.000020 0.068523 -0.336954
siesta: 124 0.000270 0.067212 -0.335780
siesta: 125 0.000427 0.067002 -0.349909
siesta: 126 0.000369 0.064867 -0.350236
siesta: 127 -0.000084 -0.029901 -0.205394
siesta: 128 -0.000025 -0.030595 -0.207630
siesta: 129 0.000040 -0.030781 -0.210366
siesta: 130 -0.000043 -0.031071 -0.209814
siesta: 131 0.000058 -0.028778 -0.197092
siesta: 132 -0.000001 -0.028975 -0.196019
siesta: 133 0.007871 0.022632 -0.009261
siesta: ----------------------------------------
siesta: Tot 0.012358 -0.167293 -1.230775
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.012056 0.000007 -0.000007
siesta: 0.000007 -0.011675 -0.000288
siesta: -0.000007 -0.000288 -0.005580
siesta: Cell volume = 5301.144543 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00010641 0.00008391 Ry/Bohr**3
siesta: 0.00977045 0.00770414 eV/Ang**3
siesta: 15.65415756 12.34352980 kBar
(Free)E+ p_basis*V_orbitals = -117927.603004
(Free)Eharris+ p_basis*V_orbitals = -117927.601970
siesta: Electric dipole (a.u.) = 0.000000 0.000000 -2.865925
siesta: Electric dipole (Debye) = 0.000000 0.000000 -7.284459
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 -0.327 O
2 -0.342 O
3 -0.346 O
4 -0.354 O
5 -0.346 O
6 -0.354 O
7 -0.362 O
8 -0.330 O
9 -0.327 O
10 -0.342 O
11 -0.352 O
12 -0.322 O
13 0.405 Zn
14 0.371 Zn
15 0.405 Zn
16 0.371 Zn
17 0.375 Zn
18 0.402 Zn
19 0.375 Zn
20 0.371 Zn
21 0.375 Zn
22 0.371 Zn
23 0.383 Zn
24 0.361 Zn
25 -0.343 O
26 -0.337 O
27 -0.343 O
28 -0.337 O
29 -0.333 O
30 -0.340 O
31 -0.343 O
32 -0.337 O
33 -0.343 O
34 -0.337 O
35 -0.333 O
36 -0.343 O
37 0.342 Zn
38 0.347 Zn
39 0.338 Zn
40 0.344 Zn
41 0.338 Zn
42 0.344 Zn
43 0.347 Zn
44 0.343 Zn
45 0.341 Zn
46 0.340 Zn
47 0.347 Zn
48 0.342 Zn
49 -0.345 O
50 -0.340 O
51 -0.340 O
52 -0.340 O
53 -0.340 O
54 -0.340 O
55 -0.342 O
56 -0.337 O
57 -0.342 O
58 -0.338 O
59 -0.338 O
60 -0.337 O
61 0.337 Zn
62 0.336 Zn
63 0.337 Zn
64 0.342 Zn
65 0.338 Zn
66 0.342 Zn
67 0.346 Zn
68 0.342 Zn
69 0.340 Zn
70 0.345 Zn
71 0.340 Zn
72 0.345 Zn
73 -0.340 O
74 -0.340 O
75 -0.340 O
76 -0.340 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 0.547 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 -0.400 O
2 -0.402 O
3 -0.406 O
4 -0.420 O
5 -0.406 O
6 -0.420 O
7 -0.427 O
8 -0.386 O
9 -0.400 O
10 -0.402 O
11 -0.417 O
12 -0.396 O
13 0.470 Zn
14 0.441 Zn
15 0.470 Zn
16 0.441 Zn
17 0.448 Zn
18 0.466 Zn
19 0.444 Zn
20 0.445 Zn
21 0.444 Zn
22 0.444 Zn
23 0.449 Zn
24 0.431 Zn
25 -0.415 O
26 -0.406 O
27 -0.415 O
28 -0.407 O
29 -0.404 O
30 -0.409 O
31 -0.415 O
32 -0.409 O
33 -0.415 O
34 -0.409 O
35 -0.401 O
36 -0.414 O
37 0.416 Zn
38 0.419 Zn
39 0.410 Zn
40 0.417 Zn
41 0.410 Zn
42 0.417 Zn
43 0.420 Zn
44 0.415 Zn
45 0.414 Zn
46 0.414 Zn
47 0.419 Zn
48 0.415 Zn
49 -0.415 O
50 -0.410 O
51 -0.411 O
52 -0.411 O
53 -0.411 O
54 -0.411 O
55 -0.411 O
56 -0.406 O
57 -0.411 O
58 -0.407 O
59 -0.406 O
60 -0.408 O
61 0.411 Zn
62 0.408 Zn
63 0.410 Zn
64 0.413 Zn
65 0.411 Zn
66 0.413 Zn
67 0.416 Zn
68 0.413 Zn
69 0.412 Zn
70 0.416 Zn
71 0.412 Zn
72 0.416 Zn
73 -0.411 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 0.667 Al
Dipole moment in unit cell = 0.0000 0.0000 -7.2845 D
Electric field for dipole correction = 0.000000 0.000000 0.002013 Ry/Bohr/e
* Maximum dynamic memory allocated : Node 0 = 504 MB
* Maximum dynamic memory allocated : Node 1 = 503 MB
* Maximum dynamic memory allocated : Node 2 = 417 MB
* Maximum dynamic memory allocated : Node 3 = 410 MB
* Maximum dynamic memory allocated : Node 4 = 496 MB
* Maximum dynamic memory allocated : Node 5 = 505 MB
* Maximum dynamic memory allocated : Node 6 = 412 MB
* Maximum dynamic memory allocated : Node 7 = 410 MB
* Maximum dynamic memory allocated : Node 8 = 499 MB
* Maximum dynamic memory allocated : Node 9 = 503 MB
* Maximum dynamic memory allocated : Node 10 = 410 MB
* Maximum dynamic memory allocated : Node 11 = 409 MB
* Maximum memory occured during cdiag
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 945164.897 945164.897 100.00
timer: Setup 1 22.585 22.585 0.00
timer: bands 1 0.015 0.015 0.00
timer: writewave 2 122.651 245.302 0.03
timer: KSV_init 1 0.003 0.003 0.00
timer: IterMD 85 11085.552 942271.884 99.69
timer: hsparse 85 2.338 198.743 0.02
timer: overlap 85 0.887 75.416 0.01
timer: IterSCF 1806 509.448 920063.796 97.34
timer: kinefsm 170 0.828 140.787 0.01
timer: nlefsm 170 19.954 3392.262 0.36
timer: DHSCF 1892 106.426 201357.752 21.30
timer: DHSCF1 1 3.209 3.209 0.00
timer: DHSCF2 85 94.016 7991.318 0.85
timer: REORD 19103 0.014 260.997 0.03
timer: POISON 1977 2.777 5490.301 0.58
timer: DHSCF3 1892 99.635 188510.338 19.94
timer: rhoofd 1892 22.445 42466.621 4.49
timer: cellXC 1892 10.643 20137.010 2.13
timer: vmat 1891 38.325 72472.469 7.67
timer: MolMec 170 0.000 0.054 0.00
timer: diagon 1806 383.098 691874.941 73.20
timer: c-eigval 9030 23.752 214484.063 22.69
timer: c-buildHS 9030 0.120 1082.838 0.11
timer: cdiag 18072 28.913 522523.494 55.28
timer: cdiag1 18072 2.061 37249.382 3.94
timer: cdiag2 18072 10.004 180797.655 19.13
timer: cdiag3 18072 15.330 277045.850 29.31
timer: cdiag4 18070 0.760 13733.270 1.45
timer: c-eigvec 9035 34.290 309809.952 32.78
timer: c-buildD 9030 18.558 167580.485 17.73
timer: DHSCF4 85 56.085 4767.232 0.50
timer: dfscf 85 51.120 4345.241 0.46
timer: overfsm 85 0.725 61.657 0.01
timer: pdos 1 2144.500 2144.500 0.23
timer: optical 1 248.852 248.852 0.03
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 79010.135 79010.135 100.00
elaps: Setup 1 1.899 1.899 0.00
elaps: bands 1 0.002 0.002 0.00
elaps: writewave 2 10.250 20.501 0.03
elaps: KSV_init 1 0.001 0.001 0.00
elaps: IterMD 85 926.689 78768.569 99.69
elaps: hsparse 85 0.200 17.030 0.02
elaps: overlap 85 0.079 6.673 0.01
elaps: IterSCF 1806 42.584 76907.249 97.34
elaps: kinefsm 170 0.073 12.479 0.02
elaps: nlefsm 170 1.786 303.630 0.38
elaps: DHSCF 1892 9.051 17124.858 21.67
elaps: DHSCF1 1 0.270 0.270 0.00
elaps: DHSCF2 85 7.840 666.376 0.84
elaps: REORD 19103 0.001 21.975 0.03
elaps: POISON 1977 0.232 458.485 0.58
elaps: DHSCF3 1892 8.309 15719.960 19.90
elaps: rhoofd 1892 3.769 7131.001 9.03
elaps: cellXC 1892 0.887 1678.365 2.12
elaps: vmat 1891 3.196 6043.677 7.65
elaps: MolMec 170 0.000 0.006 0.00
elaps: diagon 1806 31.965 57729.123 73.07
elaps: c-eigval 9030 1.981 17886.619 22.64
elaps: c-buildHS 9030 0.011 95.955 0.12
elaps: cdiag 18072 2.398 43332.165 54.84
elaps: cdiag1 18072 0.170 3079.981 3.90
elaps: cdiag2 18072 0.834 15075.085 19.08
elaps: cdiag3 18072 1.279 23113.832 29.25
elaps: cdiag4 18070 0.058 1045.179 1.32
elaps: c-eigvec 9035 2.833 25597.610 32.40
elaps: c-buildD 9030 1.565 14135.937 17.89
elaps: DHSCF4 85 8.600 731.024 0.93
elaps: dfscf 85 7.872 669.092 0.85
elaps: overfsm 85 0.064 5.457 0.01
elaps: pdos 1 199.640 199.640 0.25
elaps: optical 1 0.001 0.001 0.00
>> End of run: 8-MAY-2017 20:26:28