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 23:35:50
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel pos-1-1
NumberOfAtoms 135
NumberOfSpecies 4
%block ChemicalSpeciesLabel
1 13 Al
2 8 O
3 30 Zn
4 1 H
%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
0.484242390 0.421414550 0.378914400 2
0.484242110 0.912518750 0.376199490 2
0.984392660 0.169719690 0.376194590 2
0.984367300 0.669611040 0.375150920 2
0.649132560 0.164149380 0.376084870 2
0.649798270 0.660617710 0.378688630 2
0.810153960 0.422228270 0.379867860 2
0.816923340 0.918977080 0.374907820 2
0.157908810 0.421940030 0.379409210 2
0.151806590 0.918833040 0.375148940 2
0.319562750 0.163967140 0.376105700 2
0.318853550 0.660387420 0.378665260 2
0.651218000 0.329168290 0.365729380 3
0.651785590 0.829322450 0.367631020 3
0.984029070 0.338998710 0.369903410 3
0.984428580 0.836957270 0.365736220 3
0.317807690 0.328922260 0.365616580 3
0.316867530 0.829298040 0.367662630 3
0.484307750 0.078554140 0.365892940 3
0.484331430 0.587647840 0.361793720 3
0.150575990 0.086687320 0.365716980 3
0.148863620 0.587065950 0.363737210 3
0.818231160 0.086672040 0.365685570 3
0.819677030 0.586727330 0.363865550 3
0.650668470 0.330130100 0.323253190 2
0.651146030 0.827633240 0.323672060 2
0.984254400 0.335660650 0.325420810 2
0.984386430 0.829497860 0.322468780 2
0.318159940 0.329964230 0.323141470 2
0.317557620 0.827814040 0.323708570 2
0.484379130 0.079986820 0.322379780 2
0.484369110 0.580848960 0.320771160 2
0.149666350 0.082377540 0.322173870 2
0.152344210 0.580557590 0.321694520 2
0.819130030 0.082520870 0.322153610 2
0.816350410 0.580610730 0.321815650 2
0.818200870 0.412041210 0.309401310 3
0.816867030 0.913119570 0.309638530 3
0.150509160 0.411962880 0.309384630 3
0.151836310 0.913114020 0.309606020 3
0.484415720 0.411606490 0.309065050 3
0.484393220 0.911723920 0.309716690 3
0.650932460 0.162934540 0.308798320 3
0.651817190 0.664576670 0.307599290 3
0.317778950 0.162805740 0.308766580 3
0.316977960 0.664713300 0.307634910 3
0.984428000 0.171000960 0.309304570 3
0.984321460 0.663140700 0.308634480 3
0.817704490 0.419798980 0.267388110 2
0.817700470 0.919819950 0.267392690 2
0.151032620 0.419814110 0.267384340 2
0.151019200 0.919798040 0.267385460 2
0.484346810 0.419778650 0.267395050 2
0.484354290 0.919784560 0.267395620 2
0.651061060 0.171190900 0.265980390 2
0.651038450 0.671164670 0.265960330 2
0.984400000 0.171272690 0.266201720 2
0.984390240 0.671284660 0.266164870 2
0.317705920 0.171188890 0.266001450 2
0.317700290 0.671201330 0.266035910 2
0.817856040 0.085850280 0.253184650 3
0.817826260 0.585845360 0.253175970 3
0.484361290 0.085729780 0.253171190 3
0.484338140 0.585735500 0.253171180 3
0.150896310 0.085876630 0.253185980 3
0.150934560 0.585870680 0.253182500 3
0.317702910 0.339052480 0.252875770 3
0.317700800 0.839047060 0.252880410 3
0.984346790 0.338998440 0.252886980 3
0.984343940 0.838983090 0.252889240 3
0.651021270 0.339071820 0.252874490 3
0.651025200 0.839030620 0.252876860 3
0.817736220 0.082919340 0.211979440 2
0.817746190 0.582912810 0.211967330 2
0.484355190 0.082897260 0.211953590 2
0.484330330 0.582905170 0.211951400 2
0.150993150 0.082922070 0.211981310 2
0.151001620 0.582935200 0.211982280 2
0.317685530 0.342555400 0.211081090 2
0.317694600 0.842560000 0.211086500 2
0.984368700 0.342526980 0.211101210 2
0.984365410 0.842535340 0.211097540 2
0.651025840 0.342572510 0.211077180 2
0.651029160 0.842594290 0.211071910 2
0.984368050 0.171605260 0.200473720 3
0.984369240 0.671609230 0.200471000 3
0.317702460 0.171598400 0.200480440 3
0.317702660 0.671607720 0.200478320 3
0.651045760 0.171603040 0.200486090 3
0.651043720 0.671603070 0.200487180 3
0.151025670 0.420949070 0.194802460 3
0.151031920 0.920950830 0.194808590 3
0.817709080 0.420943060 0.194806010 3
0.817709820 0.920957510 0.194805390 3
0.484373660 0.420946670 0.194803580 3
0.484368780 0.920946690 0.194799810 3
0.317691870 0.172583730 0.159722930 2
0.317681350 0.672585460 0.159722260 2
0.984380370 0.172577570 0.159718860 2
0.984376190 0.672582870 0.159717480 2
0.651049470 0.172587790 0.159726140 2
0.651043470 0.672588260 0.159726890 2
0.817700710 0.425537840 0.152232460 2
0.817702910 0.925541680 0.152233210 2
0.484379790 0.425539580 0.152229710 2
0.484376060 0.925541260 0.152229450 2
0.151035180 0.425526430 0.152234130 2
0.151036200 0.925527380 0.152233220 2
0.484376730 0.097741370 0.144925590 3
0.484373220 0.597735110 0.144926460 3
0.151045420 0.097725340 0.144921350 3
0.151040600 0.597722040 0.144920150 3
0.817705750 0.097730970 0.144923680 3
0.817700720 0.597732570 0.144923380 3
0.984370460 0.327804350 0.138931430 3
0.984376800 0.827808360 0.138930040 3
0.651043120 0.327806360 0.138932940 3
0.651045490 0.827809120 0.138934280 3
0.317709750 0.327812420 0.138932900 3
0.317710140 0.827810050 0.138932180 3
0.484377270 0.238240990 0.116194950 2
0.484376580 0.738243180 0.116197030 2
0.817703940 0.238237320 0.116191640 2
0.817698150 0.738239890 0.116190920 2
0.151040930 0.238238060 0.116191850 2
0.151038980 0.738235220 0.116191080 2
0.484379790 0.226575530 0.096195470 4
0.484369990 0.726583530 0.096198500 4
0.817693900 0.226600750 0.096193520 4
0.817686930 0.726605000 0.096192650 4
0.151038190 0.226592390 0.096187990 4
0.151036580 0.726586920 0.096186970 4
0.317653250 0.506937540 0.411451880 1
0.648156650 0.508212350 0.411800950 1
0.985582165 0.509100560 0.411800950 1
%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-1-1
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Al Atomic number: 13
Species number: 2 Label: O Atomic number: 8
Species number: 3 Label: Zn Atomic number: 30
Species number: 4 Label: H Atomic number: 1
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
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
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.
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.
===============================================================================
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: _________________________________________________________________________
===============================================================================
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: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 13 Al # Species index, atomic number, species label
2 8 O # Species index, atomic number, species label
3 30 Zn # Species index, atomic number, species label
4 1 H # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
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
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
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
coor: Atomic-coordinates input format = Fractional
siesta: Atomic coordinates (Bohr) and species
siesta: 8.92236 8.96588 34.57860 2 1
siesta: 8.92236 19.41446 34.33085 2 2
siesta: 18.13783 3.61090 34.33040 2 3
siesta: 18.13737 14.24643 34.23516 2 4
siesta: 11.96053 3.49239 34.32039 2 5
siesta: 11.97280 14.05509 34.55800 2 6
siesta: 14.92741 8.98319 34.66561 2 7
siesta: 15.05214 19.55186 34.21297 2 8
siesta: 2.90953 8.97706 34.62376 2 9
siesta: 2.79710 19.54880 34.23498 2 10
siesta: 5.88807 3.48851 34.32229 2 11
siesta: 5.87501 14.05019 34.55587 2 12
siesta: 11.99895 7.00328 33.37538 3 13
siesta: 12.00941 17.64440 33.54891 3 14
siesta: 18.13113 7.21243 33.75629 3 15
siesta: 18.13849 17.80683 33.37600 3 16
siesta: 5.85574 6.99804 33.36508 3 17
siesta: 5.83841 17.64388 33.55180 3 18
siesta: 8.92357 1.67129 33.39030 3 19
siesta: 8.92400 12.50261 33.01622 3 20
siesta: 2.77442 1.84433 33.37424 3 21
siesta: 2.74287 12.49023 33.19358 3 22
siesta: 15.07624 1.84401 33.37138 3 23
siesta: 15.10288 12.48302 33.20529 3 24
siesta: 11.98883 7.02374 29.49913 2 25
siesta: 11.99763 17.60846 29.53735 2 26
siesta: 18.13528 7.14141 29.69694 2 27
siesta: 18.13772 17.64813 29.42754 2 28
siesta: 5.86223 7.02021 29.48893 2 29
siesta: 5.85113 17.61231 29.54068 2 30
siesta: 8.92488 1.70177 29.41942 2 31
siesta: 8.92470 12.35796 29.27262 2 32
siesta: 2.75766 1.75264 29.40063 2 33
siesta: 2.80700 12.35176 29.35689 2 34
siesta: 15.09280 1.75569 29.39878 2 35
siesta: 15.04159 12.35289 29.36794 2 36
siesta: 15.07568 8.76646 28.23504 3 37
siesta: 15.05111 19.42724 28.25669 3 38
siesta: 2.77319 8.76479 28.23352 3 39
siesta: 2.79765 19.42712 28.25373 3 40
siesta: 8.92556 8.75721 28.20436 3 41
siesta: 8.92514 19.39755 28.26382 3 42
siesta: 11.99369 3.46654 28.18002 3 43
siesta: 12.01000 14.13932 28.07060 3 44
siesta: 5.85521 3.46380 28.17712 3 45
siesta: 5.84045 14.14223 28.07385 3 46
siesta: 18.13848 3.63816 28.22622 3 47
siesta: 18.13652 14.10877 28.16507 3 48
siesta: 15.06654 8.93151 24.40104 2 49
siesta: 15.06646 19.56979 24.40146 2 50
siesta: 2.78284 8.93183 24.40070 2 51
siesta: 2.78259 19.56933 24.40080 2 52
siesta: 8.92429 8.93108 24.40168 2 53
siesta: 8.92442 19.56904 24.40173 2 54
siesta: 11.99606 3.64220 24.27258 2 55
siesta: 11.99565 14.27948 24.27075 2 56
siesta: 18.13797 3.64394 24.29278 2 57
siesta: 18.13779 14.28204 24.28941 2 58
siesta: 5.85386 3.64216 24.27450 2 59
siesta: 5.85376 14.28026 24.27765 2 60
siesta: 15.06933 1.82652 23.10488 3 61
siesta: 15.06878 12.46426 23.10409 3 62
siesta: 8.92455 1.82396 23.10365 3 63
siesta: 8.92413 12.46192 23.10365 3 64
siesta: 2.78033 1.82708 23.10500 3 65
siesta: 2.78103 12.46480 23.10468 3 66
siesta: 5.85380 7.21357 23.07669 3 67
siesta: 5.85377 17.85130 23.07711 3 68
siesta: 18.13699 7.21242 23.07771 3 69
siesta: 18.13693 17.84993 23.07792 3 70
siesta: 11.99533 7.21398 23.07657 3 71
siesta: 11.99540 17.85095 23.07679 3 72
siesta: 15.06712 1.76417 19.34461 2 73
siesta: 15.06730 12.40187 19.34351 2 74
siesta: 8.92444 1.76370 19.34225 2 75
siesta: 8.92398 12.40170 19.34205 2 76
siesta: 2.78211 1.76422 19.34478 2 77
siesta: 2.78227 12.40234 19.34487 2 78
siesta: 5.85348 7.28810 19.26263 2 79
siesta: 5.85365 17.92604 19.26313 2 80
siesta: 18.13739 7.28749 19.26447 2 81
siesta: 18.13733 17.92551 19.26413 2 82
siesta: 11.99541 7.28846 19.26228 2 83
siesta: 11.99548 17.92677 19.26180 2 84
siesta: 18.13738 3.65102 18.29464 3 85
siesta: 18.13740 14.28894 18.29439 3 86
siesta: 5.85380 3.65087 18.29525 3 87
siesta: 5.85380 14.28891 18.29506 3 88
siesta: 11.99578 3.65097 18.29576 3 89
siesta: 11.99574 14.28881 18.29586 3 90
siesta: 2.78271 8.95598 17.77709 3 91
siesta: 2.78282 19.59385 17.77765 3 92
siesta: 15.06662 8.95585 17.77742 3 93
siesta: 15.06663 19.59400 17.77736 3 94
siesta: 8.92478 8.95593 17.77720 3 95
siesta: 8.92469 19.59377 17.77685 3 96
siesta: 5.85360 3.67184 14.57584 2 97
siesta: 5.85341 14.30971 14.57578 2 98
siesta: 18.13761 3.67170 14.57547 2 99
siesta: 18.13753 14.30966 14.57534 2 100
siesta: 11.99585 3.67192 14.57613 2 101
siesta: 11.99574 14.30977 14.57620 2 102
siesta: 15.06647 9.05361 13.89228 2 103
siesta: 15.06651 19.69153 13.89235 2 104
siesta: 8.92489 9.05364 13.89203 2 105
siesta: 8.92482 19.69152 13.89201 2 106
siesta: 2.78288 9.05336 13.89243 2 107
siesta: 2.78290 19.69122 13.89235 2 108
siesta: 8.92484 2.07951 13.22548 3 109
siesta: 8.92477 12.71722 13.22556 3 110
siesta: 2.78307 2.07917 13.22509 3 111
siesta: 2.78298 12.71694 13.22498 3 112
siesta: 15.06656 2.07929 13.22530 3 113
siesta: 15.06647 12.71717 13.22528 3 114
siesta: 18.13742 6.97426 12.67847 3 115
siesta: 18.13754 17.61218 12.67834 3 116
siesta: 11.99573 6.97430 12.67861 3 117
siesta: 11.99578 17.61220 12.67873 3 118
siesta: 5.85393 6.97443 12.67860 3 119
siesta: 5.85394 17.61222 12.67854 3 120
siesta: 8.92485 5.06874 10.60361 2 121
siesta: 8.92483 15.70662 10.60380 2 122
siesta: 15.06653 5.06866 10.60330 2 123
siesta: 15.06642 15.70655 10.60324 2 124
siesta: 2.78299 5.06868 10.60332 2 125
siesta: 2.78295 15.70646 10.60325 2 126
siesta: 8.92489 4.82055 8.77851 4 127
siesta: 8.92471 15.45856 8.77879 4 128
siesta: 15.06634 4.82108 8.77833 4 129
siesta: 15.06621 15.45901 8.77826 4 130
siesta: 2.78294 4.82091 8.77783 4 131
siesta: 2.78291 15.45863 8.77774 4 132
siesta: 5.85289 10.78544 37.54788 1 133
siesta: 11.94255 10.81256 37.57973 1 134
siesta: 18.15975 10.83146 37.57973 1 135
siesta: System type = slab
initatomlists: Number of atoms, orbitals, and projectors: 135 1827 2118
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: 1131.000000
Total ionic charge: 1131.000000
* 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: 810 10962 12708
* Maximum dynamic memory allocated = 4 MB
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (fractional):
0.48424239 0.42141455 0.37891440 2 1 O
0.48424211 0.91251875 0.37619949 2 2 O
0.98439266 0.16971969 0.37619459 2 3 O
0.98436730 0.66961104 0.37515092 2 4 O
0.64913256 0.16414938 0.37608487 2 5 O
0.64979827 0.66061771 0.37868863 2 6 O
0.81015396 0.42222827 0.37986786 2 7 O
0.81692334 0.91897708 0.37490782 2 8 O
0.15790881 0.42194003 0.37940921 2 9 O
0.15180659 0.91883304 0.37514894 2 10 O
0.31956275 0.16396714 0.37610570 2 11 O
0.31885355 0.66038742 0.37866526 2 12 O
0.65121800 0.32916829 0.36572938 3 13 Zn
0.65178559 0.82932245 0.36763102 3 14 Zn
0.98402907 0.33899871 0.36990341 3 15 Zn
0.98442858 0.83695727 0.36573622 3 16 Zn
0.31780769 0.32892226 0.36561658 3 17 Zn
0.31686753 0.82929804 0.36766263 3 18 Zn
0.48430775 0.07855414 0.36589294 3 19 Zn
0.48433143 0.58764784 0.36179372 3 20 Zn
0.15057599 0.08668732 0.36571698 3 21 Zn
0.14886362 0.58706595 0.36373721 3 22 Zn
0.81823116 0.08667204 0.36568557 3 23 Zn
0.81967703 0.58672733 0.36386555 3 24 Zn
0.65066847 0.33013010 0.32325319 2 25 O
0.65114603 0.82763324 0.32367206 2 26 O
0.98425440 0.33566065 0.32542081 2 27 O
0.98438643 0.82949786 0.32246878 2 28 O
0.31815994 0.32996423 0.32314147 2 29 O
0.31755762 0.82781404 0.32370857 2 30 O
0.48437913 0.07998682 0.32237978 2 31 O
0.48436911 0.58084896 0.32077116 2 32 O
0.14966635 0.08237754 0.32217387 2 33 O
0.15234421 0.58055759 0.32169452 2 34 O
0.81913003 0.08252087 0.32215361 2 35 O
0.81635041 0.58061073 0.32181565 2 36 O
0.81820087 0.41204121 0.30940131 3 37 Zn
0.81686703 0.91311957 0.30963853 3 38 Zn
0.15050916 0.41196288 0.30938463 3 39 Zn
0.15183631 0.91311402 0.30960602 3 40 Zn
0.48441572 0.41160649 0.30906505 3 41 Zn
0.48439322 0.91172392 0.30971669 3 42 Zn
0.65093246 0.16293454 0.30879832 3 43 Zn
0.65181719 0.66457667 0.30759929 3 44 Zn
0.31777895 0.16280574 0.30876658 3 45 Zn
0.31697796 0.66471330 0.30763491 3 46 Zn
0.98442800 0.17100096 0.30930457 3 47 Zn
0.98432146 0.66314070 0.30863448 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31765325 0.50693754 0.41145188 1 133 Al
0.64815665 0.50821235 0.41180095 1 134 Al
0.98558216 0.50910056 0.41180095 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -0.0002 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
* Maximum dynamic memory allocated = 182 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -12435.434958
siesta: Eions = 140351.221046
siesta: Ena = 12284.444789
siesta: Ekin = 113571.715063
siesta: Enl = -83691.418606
siesta: DEna = -0.003026
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -19954.201652
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118283.304612
siesta: Etot = -118140.684478
siesta: FreeEng = -118140.684478
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118283.3046 -118140.6845 -118140.6845 1.8869 -5.7146
timer: Routine,Calls,Time,% = IterSCF 1 736.313 93.87
elaps: Routine,Calls,Wall,% = IterSCF 1 61.710 93.99
Dipole moment in unit cell = 0.0000 0.0000 28.8654 D
Electric field for dipole correction = 0.000000 0.000000 -0.007978 Ry/Bohr/e
siesta: 2 -119135.0862 -117989.6076 -117989.6269 16.6670 3.8674
Dipole moment in unit cell = 0.0000 0.0000 0.4393 D
Electric field for dipole correction = 0.000000 0.000000 -0.000121 Ry/Bohr/e
siesta: 3 -118237.0688 -118150.5777 -118150.7288 1.6941 -5.5333
Dipole moment in unit cell = 0.0000 0.0000 1.5168 D
Electric field for dipole correction = 0.000000 0.000000 -0.000419 Ry/Bohr/e
siesta: 4 -118214.5646 -118148.3062 -118148.3408 1.0818 -2.3407
Dipole moment in unit cell = 0.0000 0.0000 1.0736 D
Electric field for dipole correction = 0.000000 0.000000 -0.000297 Ry/Bohr/e
siesta: 5 -118219.3477 -118145.8563 -118145.9227 1.0855 -2.1440
Dipole moment in unit cell = 0.0000 0.0000 -1.9565 D
Electric field for dipole correction = 0.000000 0.000000 0.000541 Ry/Bohr/e
siesta: 6 -118207.5657 -118144.5263 -118144.6129 0.8323 -2.7559
Dipole moment in unit cell = 0.0000 0.0000 -3.6598 D
Electric field for dipole correction = 0.000000 0.000000 0.001012 Ry/Bohr/e
siesta: 7 -118206.9686 -118142.7257 -118142.8255 0.7475 -3.0759
Dipole moment in unit cell = 0.0000 0.0000 -10.2257 D
Electric field for dipole correction = 0.000000 0.000000 0.002826 Ry/Bohr/e
siesta: 8 -118210.7878 -118139.2437 -118139.3733 0.5421 -3.4907
Dipole moment in unit cell = 0.0000 0.0000 -12.4515 D
Electric field for dipole correction = 0.000000 0.000000 0.003442 Ry/Bohr/e
siesta: 9 -118220.1069 -118135.5201 -118135.5463 0.7150 -3.1551
Dipole moment in unit cell = 0.0000 0.0000 -11.6687 D
Electric field for dipole correction = 0.000000 0.000000 0.003225 Ry/Bohr/e
siesta: 10 -118217.7469 -118137.2121 -118137.2212 0.8251 -3.3291
Dipole moment in unit cell = 0.0000 0.0000 -6.0898 D
Electric field for dipole correction = 0.000000 0.000000 0.001683 Ry/Bohr/e
siesta: 11 -118212.5210 -118138.4145 -118138.4308 0.6928 -4.2601
Dipole moment in unit cell = 0.0000 0.0000 3.7234 D
Electric field for dipole correction = 0.000000 0.000000 -0.001029 Ry/Bohr/e
siesta: 12 -118207.4417 -118142.3196 -118142.3423 0.4787 -3.9968
Dipole moment in unit cell = 0.0000 0.0000 3.5090 D
Electric field for dipole correction = 0.000000 0.000000 -0.000970 Ry/Bohr/e
siesta: 13 -118206.7590 -118142.4873 -118142.5561 0.4782 -4.0339
Dipole moment in unit cell = 0.0000 0.0000 2.6556 D
Electric field for dipole correction = 0.000000 0.000000 -0.000734 Ry/Bohr/e
siesta: 14 -118204.3948 -118142.4384 -118142.4995 0.5007 -4.1023
Dipole moment in unit cell = 0.0000 0.0000 -0.4086 D
Electric field for dipole correction = 0.000000 0.000000 0.000113 Ry/Bohr/e
siesta: 15 -118197.7362 -118143.3700 -118143.4256 0.5363 -4.3917
Dipole moment in unit cell = 0.0000 0.0000 -0.7714 D
Electric field for dipole correction = 0.000000 0.000000 0.000213 Ry/Bohr/e
siesta: 16 -118197.6107 -118144.0850 -118144.1297 0.5138 -4.5532
Dipole moment in unit cell = 0.0000 0.0000 -4.9637 D
Electric field for dipole correction = 0.000000 0.000000 0.001372 Ry/Bohr/e
siesta: 17 -118199.1608 -118145.0900 -118145.1372 0.4321 -5.0027
Dipole moment in unit cell = 0.0000 0.0000 -6.0599 D
Electric field for dipole correction = 0.000000 0.000000 0.001675 Ry/Bohr/e
siesta: 18 -118192.9657 -118148.2101 -118148.2326 0.4175 -5.1159
Dipole moment in unit cell = 0.0000 0.0000 -8.1434 D
Electric field for dipole correction = 0.000000 0.000000 0.002251 Ry/Bohr/e
siesta: 19 -118190.2167 -118150.4079 -118150.4315 0.4055 -4.9090
Dipole moment in unit cell = 0.0000 0.0000 -9.3812 D
Electric field for dipole correction = 0.000000 0.000000 0.002593 Ry/Bohr/e
siesta: 20 -118189.8810 -118151.1346 -118151.1583 0.3953 -4.7357
Dipole moment in unit cell = 0.0000 0.0000 -10.3251 D
Electric field for dipole correction = 0.000000 0.000000 0.002854 Ry/Bohr/e
siesta: 21 -118189.7298 -118152.2898 -118152.3113 0.3779 -4.5827
Dipole moment in unit cell = 0.0000 0.0000 -13.2466 D
Electric field for dipole correction = 0.000000 0.000000 0.003661 Ry/Bohr/e
siesta: 22 -118189.0690 -118159.1631 -118159.1828 0.2774 -4.0445
Dipole moment in unit cell = 0.0000 0.0000 -10.7204 D
Electric field for dipole correction = 0.000000 0.000000 0.002963 Ry/Bohr/e
siesta: 23 -118187.5926 -118162.1640 -118162.1867 0.2220 -4.1978
Dipole moment in unit cell = 0.0000 0.0000 -10.9558 D
Electric field for dipole correction = 0.000000 0.000000 0.003028 Ry/Bohr/e
siesta: 24 -118187.6867 -118162.2632 -118162.3076 0.2315 -4.1726
Dipole moment in unit cell = 0.0000 0.0000 -11.3532 D
Electric field for dipole correction = 0.000000 0.000000 0.003138 Ry/Bohr/e
siesta: 25 -118188.1608 -118160.2791 -118160.3157 0.2701 -4.2320
Dipole moment in unit cell = 0.0000 0.0000 -11.2628 D
Electric field for dipole correction = 0.000000 0.000000 0.003113 Ry/Bohr/e
siesta: 26 -118187.9228 -118160.1399 -118160.1559 0.2684 -4.1877
Dipole moment in unit cell = 0.0000 0.0000 -10.9533 D
Electric field for dipole correction = 0.000000 0.000000 0.003028 Ry/Bohr/e
siesta: 27 -118188.1075 -118161.4993 -118161.5222 0.2607 -4.2696
Dipole moment in unit cell = 0.0000 0.0000 -10.1635 D
Electric field for dipole correction = 0.000000 0.000000 0.002809 Ry/Bohr/e
siesta: 28 -118188.3709 -118162.1617 -118162.1800 0.2719 -4.4939
Dipole moment in unit cell = 0.0000 0.0000 -8.5307 D
Electric field for dipole correction = 0.000000 0.000000 0.002358 Ry/Bohr/e
siesta: 29 -118187.2539 -118166.4729 -118166.4928 0.2617 -4.4576
Dipole moment in unit cell = 0.0000 0.0000 -8.8778 D
Electric field for dipole correction = 0.000000 0.000000 0.002454 Ry/Bohr/e
siesta: 30 -118187.4874 -118165.8254 -118165.8676 0.2644 -4.4413
Dipole moment in unit cell = 0.0000 0.0000 -9.3119 D
Electric field for dipole correction = 0.000000 0.000000 0.002574 Ry/Bohr/e
siesta: 31 -118187.5464 -118165.8885 -118165.9201 0.2618 -4.3742
Dipole moment in unit cell = 0.0000 0.0000 -8.5749 D
Electric field for dipole correction = 0.000000 0.000000 0.002370 Ry/Bohr/e
siesta: 32 -118187.5388 -118166.4659 -118166.4969 0.2708 -4.4477
Dipole moment in unit cell = 0.0000 0.0000 -8.2586 D
Electric field for dipole correction = 0.000000 0.000000 0.002283 Ry/Bohr/e
siesta: 33 -118187.5927 -118166.6371 -118166.6685 0.2765 -4.4948
Dipole moment in unit cell = 0.0000 0.0000 -6.7052 D
Electric field for dipole correction = 0.000000 0.000000 0.001853 Ry/Bohr/e
siesta: 34 -118186.9580 -118169.2369 -118169.2663 0.2652 -4.6515
Dipole moment in unit cell = 0.0000 0.0000 -6.9158 D
Electric field for dipole correction = 0.000000 0.000000 0.001912 Ry/Bohr/e
siesta: 35 -118186.9836 -118168.6115 -118168.6648 0.2662 -4.6791
Dipole moment in unit cell = 0.0000 0.0000 -6.3228 D
Electric field for dipole correction = 0.000000 0.000000 0.001748 Ry/Bohr/e
siesta: 36 -118186.7821 -118168.0857 -118168.1354 0.2593 -4.7132
Dipole moment in unit cell = 0.0000 0.0000 -6.3022 D
Electric field for dipole correction = 0.000000 0.000000 0.001742 Ry/Bohr/e
siesta: 37 -118186.7874 -118167.7522 -118167.7963 0.2634 -4.7247
Dipole moment in unit cell = 0.0000 0.0000 -6.4171 D
Electric field for dipole correction = 0.000000 0.000000 0.001774 Ry/Bohr/e
siesta: 38 -118186.9615 -118168.4426 -118168.4887 0.2588 -4.7552
Dipole moment in unit cell = 0.0000 0.0000 -6.3485 D
Electric field for dipole correction = 0.000000 0.000000 0.001755 Ry/Bohr/e
siesta: 39 -118186.8372 -118167.8748 -118167.9241 0.2618 -4.7286
Dipole moment in unit cell = 0.0000 0.0000 -6.3484 D
Electric field for dipole correction = 0.000000 0.000000 0.001755 Ry/Bohr/e
siesta: 40 -118186.6789 -118169.1167 -118169.1625 0.2492 -4.6738
Dipole moment in unit cell = 0.0000 0.0000 -8.0977 D
Electric field for dipole correction = 0.000000 0.000000 0.002238 Ry/Bohr/e
siesta: 41 -118186.8939 -118177.4263 -118177.4705 0.1712 -4.5373
Dipole moment in unit cell = 0.0000 0.0000 -7.3456 D
Electric field for dipole correction = 0.000000 0.000000 0.002030 Ry/Bohr/e
siesta: 42 -118186.6526 -118180.5897 -118180.6306 0.1385 -4.6392
Dipole moment in unit cell = 0.0000 0.0000 -6.3082 D
Electric field for dipole correction = 0.000000 0.000000 0.001744 Ry/Bohr/e
siesta: 43 -118186.4816 -118182.5503 -118182.5990 0.1354 -4.7738
Dipole moment in unit cell = 0.0000 0.0000 -6.0233 D
Electric field for dipole correction = 0.000000 0.000000 0.001665 Ry/Bohr/e
siesta: 44 -118186.4390 -118183.1548 -118183.2143 0.1267 -4.7847
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: 45 -118186.4441 -118183.0559 -118183.1130 0.1297 -4.7779
Dipole moment in unit cell = 0.0000 0.0000 -6.0941 D
Electric field for dipole correction = 0.000000 0.000000 0.001684 Ry/Bohr/e
siesta: 46 -118186.4413 -118183.1538 -118183.2122 0.1305 -4.7776
Dipole moment in unit cell = 0.0000 0.0000 -5.6573 D
Electric field for dipole correction = 0.000000 0.000000 0.001564 Ry/Bohr/e
siesta: 47 -118186.3615 -118185.3156 -118185.3728 0.1089 -4.7970
Dipole moment in unit cell = 0.0000 0.0000 -5.4805 D
Electric field for dipole correction = 0.000000 0.000000 0.001515 Ry/Bohr/e
siesta: 48 -118186.3573 -118184.9527 -118185.0076 0.1081 -4.8405
Dipole moment in unit cell = 0.0000 0.0000 -5.3401 D
Electric field for dipole correction = 0.000000 0.000000 0.001476 Ry/Bohr/e
siesta: 49 -118186.3525 -118185.3078 -118185.3632 0.0993 -4.8463
Dipole moment in unit cell = 0.0000 0.0000 -5.2911 D
Electric field for dipole correction = 0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 50 -118186.3250 -118185.0095 -118185.0632 0.1026 -4.8287
Dipole moment in unit cell = 0.0000 0.0000 -4.8234 D
Electric field for dipole correction = 0.000000 0.000000 0.001333 Ry/Bohr/e
siesta: 51 -118186.1578 -118184.0831 -118184.1371 0.1121 -4.7797
Dipole moment in unit cell = 0.0000 0.0000 -4.8286 D
Electric field for dipole correction = 0.000000 0.000000 0.001335 Ry/Bohr/e
siesta: 52 -118186.1018 -118184.8967 -118184.9528 0.0925 -4.7299
Dipole moment in unit cell = 0.0000 0.0000 -5.0249 D
Electric field for dipole correction = 0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 53 -118186.1000 -118184.0761 -118184.1412 0.0874 -4.7030
Dipole moment in unit cell = 0.0000 0.0000 -4.5776 D
Electric field for dipole correction = 0.000000 0.000000 0.001265 Ry/Bohr/e
siesta: 54 -118186.0777 -118185.0119 -118185.0772 0.0815 -4.7493
Dipole moment in unit cell = 0.0000 0.0000 -4.6424 D
Electric field for dipole correction = 0.000000 0.000000 0.001283 Ry/Bohr/e
siesta: 55 -118186.0679 -118184.9953 -118185.0700 0.0784 -4.7347
Dipole moment in unit cell = 0.0000 0.0000 -4.5507 D
Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e
siesta: 56 -118186.0573 -118184.9212 -118185.0004 0.0780 -4.7431
Dipole moment in unit cell = 0.0000 0.0000 -4.4315 D
Electric field for dipole correction = 0.000000 0.000000 0.001225 Ry/Bohr/e
siesta: 57 -118186.0340 -118185.2671 -118185.3496 0.1515 -4.7346
Dipole moment in unit cell = 0.0000 0.0000 -4.4313 D
Electric field for dipole correction = 0.000000 0.000000 0.001225 Ry/Bohr/e
siesta: 58 -118186.0842 -118185.7169 -118185.8142 0.1019 -4.7593
Dipole moment in unit cell = 0.0000 0.0000 -4.2747 D
Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 59 -118186.0541 -118186.2643 -118186.3402 0.0921 -4.7592
Dipole moment in unit cell = 0.0000 0.0000 -4.3479 D
Electric field for dipole correction = 0.000000 0.000000 0.001202 Ry/Bohr/e
siesta: 60 -118186.0469 -118185.9742 -118186.0660 0.0982 -4.7490
Dipole moment in unit cell = 0.0000 0.0000 -4.3317 D
Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e
siesta: 61 -118186.0492 -118186.1581 -118186.2506 0.0981 -4.7565
Dipole moment in unit cell = 0.0000 0.0000 -4.7470 D
Electric field for dipole correction = 0.000000 0.000000 0.001312 Ry/Bohr/e
siesta: 62 -118186.1143 -118185.2391 -118185.3319 0.0780 -4.7690
Dipole moment in unit cell = 0.0000 0.0000 -4.8059 D
Electric field for dipole correction = 0.000000 0.000000 0.001328 Ry/Bohr/e
siesta: 63 -118186.1089 -118185.6369 -118185.7044 0.0717 -4.7594
Dipole moment in unit cell = 0.0000 0.0000 -4.8636 D
Electric field for dipole correction = 0.000000 0.000000 0.001344 Ry/Bohr/e
siesta: 64 -118186.1195 -118185.0643 -118185.1312 0.0792 -4.7581
Dipole moment in unit cell = 0.0000 0.0000 -4.6613 D
Electric field for dipole correction = 0.000000 0.000000 0.001288 Ry/Bohr/e
siesta: 65 -118186.0657 -118185.5705 -118185.6351 0.0858 -4.7467
Dipole moment in unit cell = 0.0000 0.0000 -4.5822 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 66 -118186.0880 -118185.8168 -118185.9089 0.0578 -4.7738
Dipole moment in unit cell = 0.0000 0.0000 -4.5380 D
Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e
siesta: 67 -118186.0796 -118185.7916 -118185.8682 0.0567 -4.7744
Dipole moment in unit cell = 0.0000 0.0000 -4.5410 D
Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e
siesta: 68 -118186.0732 -118185.8715 -118185.9526 0.0492 -4.7692
Dipole moment in unit cell = 0.0000 0.0000 -4.5414 D
Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e
siesta: 69 -118186.0692 -118185.8630 -118185.9478 0.0502 -4.7664
Dipole moment in unit cell = 0.0000 0.0000 -4.5977 D
Electric field for dipole correction = 0.000000 0.000000 0.001271 Ry/Bohr/e
siesta: 70 -118186.0878 -118185.8301 -118185.9152 0.0649 -4.7687
Dipole moment in unit cell = 0.0000 0.0000 -4.5490 D
Electric field for dipole correction = 0.000000 0.000000 0.001257 Ry/Bohr/e
siesta: 71 -118186.0717 -118185.9277 -118186.0050 0.0494 -4.7660
Dipole moment in unit cell = 0.0000 0.0000 -4.6379 D
Electric field for dipole correction = 0.000000 0.000000 0.001282 Ry/Bohr/e
siesta: 72 -118186.0794 -118186.0304 -118186.1159 0.0466 -4.7597
Dipole moment in unit cell = 0.0000 0.0000 -4.5367 D
Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e
siesta: 73 -118186.0733 -118186.0676 -118186.1490 0.0503 -4.7681
Dipole moment in unit cell = 0.0000 0.0000 -4.5822 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 74 -118186.0772 -118186.0489 -118186.1345 0.0497 -4.7653
Dipole moment in unit cell = 0.0000 0.0000 -4.5557 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 75 -118186.0712 -118186.0762 -118186.1598 0.0495 -4.7641
Dipole moment in unit cell = 0.0000 0.0000 -4.6149 D
Electric field for dipole correction = 0.000000 0.000000 0.001276 Ry/Bohr/e
siesta: 76 -118186.0692 -118185.7374 -118185.8226 0.0555 -4.7558
Dipole moment in unit cell = 0.0000 0.0000 -4.6087 D
Electric field for dipole correction = 0.000000 0.000000 0.001274 Ry/Bohr/e
siesta: 77 -118186.0777 -118185.8025 -118185.8872 0.0502 -4.7606
Dipole moment in unit cell = 0.0000 0.0000 -4.6292 D
Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 78 -118186.0759 -118186.0872 -118186.1702 0.0470 -4.7569
Dipole moment in unit cell = 0.0000 0.0000 -4.5384 D
Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e
siesta: 79 -118186.0703 -118186.0714 -118186.1536 0.0517 -4.7649
Dipole moment in unit cell = 0.0000 0.0000 -4.5195 D
Electric field for dipole correction = 0.000000 0.000000 0.001249 Ry/Bohr/e
siesta: 80 -118186.0728 -118186.0597 -118186.1448 0.0534 -4.7703
Dipole moment in unit cell = 0.0000 0.0000 -4.5672 D
Electric field for dipole correction = 0.000000 0.000000 0.001262 Ry/Bohr/e
siesta: 81 -118186.0719 -118186.0918 -118186.1762 0.0557 -4.7624
Dipole moment in unit cell = 0.0000 0.0000 -4.4540 D
Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e
siesta: 82 -118186.0642 -118185.8585 -118185.9451 0.0491 -4.7758
Dipole moment in unit cell = 0.0000 0.0000 -4.4666 D
Electric field for dipole correction = 0.000000 0.000000 0.001235 Ry/Bohr/e
siesta: 83 -118186.0621 -118185.0754 -118185.1634 0.0461 -4.7762
Dipole moment in unit cell = 0.0000 0.0000 -4.3844 D
Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e
siesta: 84 -118186.0590 -118185.3152 -118185.4007 0.0494 -4.7848
Dipole moment in unit cell = 0.0000 0.0000 -4.4041 D
Electric field for dipole correction = 0.000000 0.000000 0.001217 Ry/Bohr/e
siesta: 85 -118186.0570 -118184.9974 -118185.0856 0.0478 -4.7799
Dipole moment in unit cell = 0.0000 0.0000 -4.4093 D
Electric field for dipole correction = 0.000000 0.000000 0.001219 Ry/Bohr/e
siesta: 86 -118186.0588 -118185.0304 -118185.1183 0.0475 -4.7806
Dipole moment in unit cell = 0.0000 0.0000 -4.4460 D
Electric field for dipole correction = 0.000000 0.000000 0.001229 Ry/Bohr/e
siesta: 87 -118186.0559 -118184.7808 -118184.8687 0.0470 -4.7742
Dipole moment in unit cell = 0.0000 0.0000 -4.3990 D
Electric field for dipole correction = 0.000000 0.000000 0.001216 Ry/Bohr/e
siesta: 88 -118186.0581 -118185.2267 -118185.3145 0.0486 -4.7814
Dipole moment in unit cell = 0.0000 0.0000 -4.3992 D
Electric field for dipole correction = 0.000000 0.000000 0.001216 Ry/Bohr/e
siesta: 89 -118186.0580 -118185.2375 -118185.3255 0.0486 -4.7813
Dipole moment in unit cell = 0.0000 0.0000 -4.3917 D
Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e
siesta: 90 -118186.0577 -118185.2028 -118185.2908 0.0490 -4.7820
Dipole moment in unit cell = 0.0000 0.0000 -4.5120 D
Electric field for dipole correction = 0.000000 0.000000 0.001247 Ry/Bohr/e
siesta: 91 -118186.0592 -118185.1053 -118185.1934 0.0504 -4.7674
Dipole moment in unit cell = 0.0000 0.0000 -4.4624 D
Electric field for dipole correction = 0.000000 0.000000 0.001233 Ry/Bohr/e
siesta: 92 -118186.0571 -118185.1281 -118185.2163 0.0516 -4.7737
Dipole moment in unit cell = 0.0000 0.0000 -4.4249 D
Electric field for dipole correction = 0.000000 0.000000 0.001223 Ry/Bohr/e
siesta: 93 -118186.0587 -118185.1645 -118185.2528 0.0485 -4.7789
Dipole moment in unit cell = 0.0000 0.0000 -4.2631 D
Electric field for dipole correction = 0.000000 0.000000 0.001178 Ry/Bohr/e
siesta: 94 -118186.0656 -118183.7062 -118183.7942 0.0517 -4.8059
Dipole moment in unit cell = 0.0000 0.0000 -4.1559 D
Electric field for dipole correction = 0.000000 0.000000 0.001149 Ry/Bohr/e
siesta: 95 -118186.0611 -118184.7244 -118184.8173 0.0603 -4.8112
Dipole moment in unit cell = 0.0000 0.0000 -4.3467 D
Electric field for dipole correction = 0.000000 0.000000 0.001201 Ry/Bohr/e
siesta: 96 -118186.0634 -118184.0186 -118184.1129 0.0488 -4.7965
Dipole moment in unit cell = 0.0000 0.0000 -4.3740 D
Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e
siesta: 97 -118186.0465 -118184.3181 -118184.4088 0.0672 -4.7747
Dipole moment in unit cell = 0.0000 0.0000 -4.3159 D
Electric field for dipole correction = 0.000000 0.000000 0.001193 Ry/Bohr/e
siesta: 98 -118186.0561 -118184.7106 -118184.8038 0.0603 -4.7914
Dipole moment in unit cell = 0.0000 0.0000 -4.3818 D
Electric field for dipole correction = 0.000000 0.000000 0.001211 Ry/Bohr/e
siesta: 99 -118186.0469 -118183.1293 -118183.2218 0.0667 -4.7779
Dipole moment in unit cell = 0.0000 0.0000 -4.3685 D
Electric field for dipole correction = 0.000000 0.000000 0.001207 Ry/Bohr/e
siesta: 100 -118186.0473 -118184.5551 -118184.6471 0.0544 -4.7683
Dipole moment in unit cell = 0.0000 0.0000 -4.3556 D
Electric field for dipole correction = 0.000000 0.000000 0.001204 Ry/Bohr/e
siesta: 101 -118186.0468 -118184.3896 -118184.4812 0.0507 -4.7706
Dipole moment in unit cell = 0.0000 0.0000 -4.5407 D
Electric field for dipole correction = 0.000000 0.000000 0.001255 Ry/Bohr/e
siesta: 102 -118186.0514 -118184.1885 -118184.2803 0.0529 -4.7456
Dipole moment in unit cell = 0.0000 0.0000 -4.3614 D
Electric field for dipole correction = 0.000000 0.000000 0.001206 Ry/Bohr/e
siesta: 103 -118186.0479 -118184.3099 -118184.4033 0.0571 -4.7693
Dipole moment in unit cell = 0.0000 0.0000 -4.2195 D
Electric field for dipole correction = 0.000000 0.000000 0.001166 Ry/Bohr/e
siesta: 104 -118186.0384 -118184.2353 -118184.3254 0.0662 -4.7788
Dipole moment in unit cell = 0.0000 0.0000 -4.3280 D
Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e
siesta: 105 -118186.0400 -118184.9763 -118185.0718 0.0643 -4.7649
Dipole moment in unit cell = 0.0000 0.0000 -4.3347 D
Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e
siesta: 106 -118186.0402 -118184.9599 -118185.0518 0.0644 -4.7646
Dipole moment in unit cell = 0.0000 0.0000 -4.2772 D
Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 107 -118186.0396 -118185.0542 -118185.1461 0.0567 -4.7749
Dipole moment in unit cell = 0.0000 0.0000 -4.2381 D
Electric field for dipole correction = 0.000000 0.000000 0.001171 Ry/Bohr/e
siesta: 108 -118186.0383 -118184.5508 -118184.6433 0.0683 -4.7723
Dipole moment in unit cell = 0.0000 0.0000 -4.2147 D
Electric field for dipole correction = 0.000000 0.000000 0.001165 Ry/Bohr/e
siesta: 109 -118186.0385 -118184.5938 -118184.6866 0.0676 -4.7739
Dipole moment in unit cell = 0.0000 0.0000 -4.2168 D
Electric field for dipole correction = 0.000000 0.000000 0.001166 Ry/Bohr/e
siesta: 110 -118186.0382 -118184.5045 -118184.5977 0.0686 -4.7737
Dipole moment in unit cell = 0.0000 0.0000 -4.1948 D
Electric field for dipole correction = 0.000000 0.000000 0.001159 Ry/Bohr/e
siesta: 111 -118186.0379 -118184.7867 -118184.8798 0.0682 -4.7731
Dipole moment in unit cell = 0.0000 0.0000 -4.3210 D
Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e
siesta: 112 -118186.0377 -118184.3458 -118184.4390 0.0718 -4.7530
Dipole moment in unit cell = 0.0000 0.0000 -4.2213 D
Electric field for dipole correction = 0.000000 0.000000 0.001167 Ry/Bohr/e
siesta: 113 -118186.0380 -118184.5975 -118184.6917 0.0701 -4.7706
Dipole moment in unit cell = 0.0000 0.0000 -4.4220 D
Electric field for dipole correction = 0.000000 0.000000 0.001222 Ry/Bohr/e
siesta: 114 -118186.0364 -118184.2603 -118184.3537 0.0511 -4.7363
Dipole moment in unit cell = 0.0000 0.0000 -4.3831 D
Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e
siesta: 115 -118186.0350 -118184.1175 -118184.2132 0.0537 -4.7394
Dipole moment in unit cell = 0.0000 0.0000 -4.4417 D
Electric field for dipole correction = 0.000000 0.000000 0.001228 Ry/Bohr/e
siesta: 116 -118186.0380 -118183.9210 -118184.0171 0.0538 -4.7378
Dipole moment in unit cell = 0.0000 0.0000 -4.4127 D
Electric field for dipole correction = 0.000000 0.000000 0.001220 Ry/Bohr/e
siesta: 117 -118186.0380 -118184.1491 -118184.2450 0.0545 -4.7341
Dipole moment in unit cell = 0.0000 0.0000 -4.3922 D
Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e
siesta: 118 -118186.0321 -118184.1977 -118184.2946 0.0572 -4.7424
Dipole moment in unit cell = 0.0000 0.0000 -4.4358 D
Electric field for dipole correction = 0.000000 0.000000 0.001226 Ry/Bohr/e
siesta: 119 -118186.0367 -118184.1674 -118184.2641 0.0547 -4.7401
Dipole moment in unit cell = 0.0000 0.0000 -4.3764 D
Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e
siesta: 120 -118186.0307 -118183.2935 -118183.3893 0.0574 -4.7372
Dipole moment in unit cell = 0.0000 0.0000 -4.3402 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 121 -118186.0305 -118183.3143 -118183.4108 0.0597 -4.7391
Dipole moment in unit cell = 0.0000 0.0000 -4.3698 D
Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 122 -118186.0299 -118183.1031 -118183.2002 0.0590 -4.7380
Dipole moment in unit cell = 0.0000 0.0000 -4.4027 D
Electric field for dipole correction = 0.000000 0.000000 0.001217 Ry/Bohr/e
siesta: 123 -118186.0320 -118183.5315 -118183.6283 0.0596 -4.7257
Dipole moment in unit cell = 0.0000 0.0000 -4.4745 D
Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e
siesta: 124 -118186.0325 -118183.4806 -118183.5774 0.0585 -4.7128
Dipole moment in unit cell = 0.0000 0.0000 -4.4783 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 125 -118186.0307 -118183.5719 -118183.6690 0.0567 -4.7127
Dipole moment in unit cell = 0.0000 0.0000 -4.3419 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 126 -118186.0258 -118183.9981 -118184.0952 0.0562 -4.7357
Dipole moment in unit cell = 0.0000 0.0000 -4.3355 D
Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e
siesta: 127 -118186.0248 -118184.1280 -118184.2249 0.0582 -4.7342
Dipole moment in unit cell = 0.0000 0.0000 -4.2964 D
Electric field for dipole correction = 0.000000 0.000000 0.001188 Ry/Bohr/e
siesta: 128 -118186.0259 -118184.0006 -118184.0974 0.0579 -4.7430
Dipole moment in unit cell = 0.0000 0.0000 -4.3463 D
Electric field for dipole correction = 0.000000 0.000000 0.001201 Ry/Bohr/e
siesta: 129 -118186.0253 -118184.0352 -118184.1317 0.0566 -4.7333
Dipole moment in unit cell = 0.0000 0.0000 -4.3811 D
Electric field for dipole correction = 0.000000 0.000000 0.001211 Ry/Bohr/e
siesta: 130 -118186.0256 -118184.0500 -118184.1473 0.0581 -4.7320
Dipole moment in unit cell = 0.0000 0.0000 -4.3300 D
Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e
siesta: 131 -118186.0250 -118183.9264 -118184.0237 0.0564 -4.7316
Dipole moment in unit cell = 0.0000 0.0000 -4.3299 D
Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e
siesta: 132 -118186.0245 -118183.9628 -118184.0605 0.0551 -4.7233
Dipole moment in unit cell = 0.0000 0.0000 -4.3421 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 133 -118186.0250 -118185.5266 -118185.6253 0.0449 -4.7123
Dipole moment in unit cell = 0.0000 0.0000 -4.2782 D
Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 134 -118186.0249 -118185.6204 -118185.7190 0.0445 -4.7159
Dipole moment in unit cell = 0.0000 0.0000 -4.3496 D
Electric field for dipole correction = 0.000000 0.000000 0.001202 Ry/Bohr/e
siesta: 135 -118186.0253 -118185.5174 -118185.6168 0.0441 -4.7080
Dipole moment in unit cell = 0.0000 0.0000 -4.2503 D
Electric field for dipole correction = 0.000000 0.000000 0.001175 Ry/Bohr/e
siesta: 136 -118186.0248 -118185.9825 -118186.0814 0.0412 -4.7230
Dipole moment in unit cell = 0.0000 0.0000 -4.2652 D
Electric field for dipole correction = 0.000000 0.000000 0.001179 Ry/Bohr/e
siesta: 137 -118186.0260 -118185.6006 -118185.6997 0.0468 -4.7205
Dipole moment in unit cell = 0.0000 0.0000 -4.2730 D
Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e
siesta: 138 -118186.0275 -118185.8314 -118185.9305 0.0455 -4.7130
Dipole moment in unit cell = 0.0000 0.0000 -4.2803 D
Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e
siesta: 139 -118186.0273 -118185.7672 -118185.8664 0.0455 -4.7144
Dipole moment in unit cell = 0.0000 0.0000 -4.2266 D
Electric field for dipole correction = 0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 140 -118186.0240 -118185.6855 -118185.7847 0.0475 -4.7188
Dipole moment in unit cell = 0.0000 0.0000 -4.2337 D
Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e
siesta: 141 -118186.0230 -118185.6638 -118185.7638 0.0473 -4.7155
Dipole moment in unit cell = 0.0000 0.0000 -4.3081 D
Electric field for dipole correction = 0.000000 0.000000 0.001191 Ry/Bohr/e
siesta: 142 -118186.0167 -118185.5803 -118185.6807 0.0367 -4.7047
Dipole moment in unit cell = 0.0000 0.0000 -4.4237 D
Electric field for dipole correction = 0.000000 0.000000 0.001223 Ry/Bohr/e
siesta: 143 -118186.0160 -118185.8250 -118185.9245 0.0278 -4.6980
Dipole moment in unit cell = 0.0000 0.0000 -4.3668 D
Electric field for dipole correction = 0.000000 0.000000 0.001207 Ry/Bohr/e
siesta: 144 -118186.0151 -118185.8384 -118185.9368 0.0264 -4.7070
Dipole moment in unit cell = 0.0000 0.0000 -4.3854 D
Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e
siesta: 145 -118186.0144 -118186.1227 -118186.2210 0.0248 -4.7074
Dipole moment in unit cell = 0.0000 0.0000 -4.4116 D
Electric field for dipole correction = 0.000000 0.000000 0.001219 Ry/Bohr/e
siesta: 146 -118186.0144 -118185.9820 -118186.0811 0.0251 -4.7029
Dipole moment in unit cell = 0.0000 0.0000 -4.3811 D
Electric field for dipole correction = 0.000000 0.000000 0.001211 Ry/Bohr/e
siesta: 147 -118186.0142 -118186.2142 -118186.3135 0.0316 -4.7069
Dipole moment in unit cell = 0.0000 0.0000 -4.4353 D
Electric field for dipole correction = 0.000000 0.000000 0.001226 Ry/Bohr/e
siesta: 148 -118186.0143 -118186.1935 -118186.2931 0.0347 -4.6998
Dipole moment in unit cell = 0.0000 0.0000 -4.4760 D
Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e
siesta: 149 -118186.0138 -118186.3992 -118186.4988 0.0237 -4.6917
Dipole moment in unit cell = 0.0000 0.0000 -4.4589 D
Electric field for dipole correction = 0.000000 0.000000 0.001232 Ry/Bohr/e
siesta: 150 -118186.0139 -118186.3672 -118186.4671 0.0214 -4.6945
Dipole moment in unit cell = 0.0000 0.0000 -4.4506 D
Electric field for dipole correction = 0.000000 0.000000 0.001230 Ry/Bohr/e
siesta: 151 -118186.0138 -118186.3457 -118186.4450 0.0124 -4.6965
Dipole moment in unit cell = 0.0000 0.0000 -4.4219 D
Electric field for dipole correction = 0.000000 0.000000 0.001222 Ry/Bohr/e
siesta: 152 -118186.0131 -118186.4677 -118186.5669 0.0194 -4.7004
Dipole moment in unit cell = 0.0000 0.0000 -4.3877 D
Electric field for dipole correction = 0.000000 0.000000 0.001213 Ry/Bohr/e
siesta: 153 -118186.0115 -118186.8399 -118186.9396 0.0115 -4.7041
Dipole moment in unit cell = 0.0000 0.0000 -4.3767 D
Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e
siesta: 154 -118186.0117 -118186.8076 -118186.9081 0.0103 -4.7062
Dipole moment in unit cell = 0.0000 0.0000 -4.3740 D
Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e
siesta: 155 -118186.0123 -118186.7579 -118186.8581 0.0105 -4.7076
Dipole moment in unit cell = 0.0000 0.0000 -4.3711 D
Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 156 -118186.0128 -118186.6738 -118186.7733 0.0089 -4.7083
Dipole moment in unit cell = 0.0000 0.0000 -4.3770 D
Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e
siesta: 157 -118186.0122 -118186.5543 -118186.6537 0.0077 -4.7057
Dipole moment in unit cell = 0.0000 0.0000 -4.3645 D
Electric field for dipole correction = 0.000000 0.000000 0.001206 Ry/Bohr/e
siesta: 158 -118186.0120 -118186.2158 -118186.3156 0.0066 -4.7054
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: 159 -118186.0122 -118186.1425 -118186.2423 0.0058 -4.7083
Dipole moment in unit cell = 0.0000 0.0000 -4.2847 D
Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 160 -118186.0125 -118186.0617 -118186.1614 0.0038 -4.7177
Dipole moment in unit cell = 0.0000 0.0000 -4.2951 D
Electric field for dipole correction = 0.000000 0.000000 0.001187 Ry/Bohr/e
siesta: 161 -118186.0118 -118186.1192 -118186.2189 0.0048 -4.7146
Dipole moment in unit cell = 0.0000 0.0000 -4.2968 D
Electric field for dipole correction = 0.000000 0.000000 0.001188 Ry/Bohr/e
siesta: 162 -118186.0117 -118186.1272 -118186.2272 0.0053 -4.7140
Dipole moment in unit cell = 0.0000 0.0000 -4.3060 D
Electric field for dipole correction = 0.000000 0.000000 0.001190 Ry/Bohr/e
siesta: 163 -118186.0116 -118186.1244 -118186.2243 0.0044 -4.7127
Dipole moment in unit cell = 0.0000 0.0000 -4.3071 D
Electric field for dipole correction = 0.000000 0.000000 0.001190 Ry/Bohr/e
siesta: 164 -118186.0117 -118186.1063 -118186.2063 0.0038 -4.7129
Dipole moment in unit cell = 0.0000 0.0000 -4.3155 D
Electric field for dipole correction = 0.000000 0.000000 0.001193 Ry/Bohr/e
siesta: 165 -118186.0118 -118186.0531 -118186.1530 0.0019 -4.7122
Dipole moment in unit cell = 0.0000 0.0000 -4.3205 D
Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e
siesta: 166 -118186.0118 -118186.0378 -118186.1374 0.0016 -4.7114
Dipole moment in unit cell = 0.0000 0.0000 -4.3232 D
Electric field for dipole correction = 0.000000 0.000000 0.001195 Ry/Bohr/e
siesta: 167 -118186.0118 -118186.0338 -118186.1335 0.0017 -4.7111
Dipole moment in unit cell = 0.0000 0.0000 -4.3280 D
Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e
siesta: 168 -118186.0118 -118185.9785 -118186.0781 0.0014 -4.7106
Dipole moment in unit cell = 0.0000 0.0000 -4.3302 D
Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e
siesta: 169 -118186.0117 -118185.9739 -118186.0736 0.0016 -4.7103
Dipole moment in unit cell = 0.0000 0.0000 -4.3319 D
Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e
siesta: 170 -118186.0116 -118185.9843 -118186.0840 0.0014 -4.7101
Dipole moment in unit cell = 0.0000 0.0000 -4.3343 D
Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e
siesta: 171 -118186.0116 -118186.0219 -118186.1216 0.0012 -4.7101
Dipole moment in unit cell = 0.0000 0.0000 -4.3343 D
Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e
siesta: 172 -118186.0115 -118186.0266 -118186.1262 0.0010 -4.7102
Dipole moment in unit cell = 0.0000 0.0000 -4.3354 D
Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e
siesta: 173 -118186.0115 -118186.0241 -118186.1238 0.0008 -4.7103
Dipole moment in unit cell = 0.0000 0.0000 -4.3386 D
Electric field for dipole correction = 0.000000 0.000000 0.001199 Ry/Bohr/e
siesta: 174 -118186.0115 -118186.0245 -118186.1242 0.0006 -4.7097
Dipole moment in unit cell = 0.0000 0.0000 -4.3407 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 175 -118186.0115 -118186.0151 -118186.1148 0.0005 -4.7094
Dipole moment in unit cell = 0.0000 0.0000 -4.3413 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 176 -118186.0115 -118186.0132 -118186.1129 0.0005 -4.7093
Dipole moment in unit cell = 0.0000 0.0000 -4.3430 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 177 -118186.0115 -118186.0078 -118186.1075 0.0006 -4.7090
Dipole moment in unit cell = 0.0000 0.0000 -4.3428 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 178 -118186.0115 -118186.0098 -118186.1095 0.0006 -4.7090
Dipole moment in unit cell = 0.0000 0.0000 -4.3408 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 179 -118186.0115 -118186.0133 -118186.1130 0.0005 -4.7094
Dipole moment in unit cell = 0.0000 0.0000 -4.3405 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: E_KS(eV) = -118186.0118
siesta: E_KS - E_eggbox = -118186.0118
siesta: Atomic forces (eV/Ang):
1 -0.016894 1.005665 1.337498
2 0.019600 -0.115748 0.052136
3 -0.007108 0.384051 0.146167
4 -0.005084 -1.520399 1.543587
5 0.018100 0.337935 0.118904
6 0.042295 -1.632919 1.253491
7 0.062916 0.890807 1.471175
8 0.001701 -0.162093 0.059287
9 0.027850 0.909264 1.506757
10 -0.010739 -0.131152 0.060812
11 -0.012006 0.377811 0.123658
12 -0.076878 -1.634277 1.248411
13 -0.348242 -1.006512 -0.611007
14 -0.001506 0.505903 -0.146080
15 -0.018634 -1.588109 -1.200603
16 0.002757 0.872277 -0.197670
17 0.320746 -0.986741 -0.589036
18 -0.009954 0.503896 -0.153515
19 0.018193 -0.101683 -0.056327
20 0.018381 0.248248 -0.581738
21 -0.018964 -0.156778 -0.069795
22 0.557685 0.586534 -1.271457
23 -0.004767 -0.102791 -0.061699
24 -0.550906 0.604463 -1.258930
25 0.043595 0.173585 0.267720
26 -0.010533 -0.113701 0.115719
27 0.008271 0.149528 0.330653
28 0.003224 -0.165434 0.138380
29 -0.051456 0.181334 0.281696
30 0.007000 -0.126812 0.114559
31 0.001381 0.006995 -0.037326
32 0.001888 0.001713 0.212154
33 0.000433 0.015337 -0.033485
34 -0.020385 -0.017008 0.348953
35 -0.006473 0.009008 -0.038152
36 0.022509 -0.026928 0.319418
37 -0.020307 -0.045756 -0.201939
38 0.021989 0.083455 -0.009662
39 0.014141 -0.044313 -0.188839
40 -0.019759 0.080443 -0.003759
41 0.002378 -0.027385 -0.144348
42 -0.002227 0.085935 0.006164
43 0.005707 -0.120151 -0.020360
44 -0.018651 0.074077 -0.115404
45 0.000259 -0.103684 0.014455
46 0.019703 0.079999 -0.119462
47 -0.005979 -0.145062 -0.005686
48 0.002693 0.104145 -0.151539
49 0.012086 -0.018082 0.319328
50 -0.051612 -0.057139 0.266531
51 -0.016842 -0.024076 0.311323
52 0.050552 -0.051350 0.263381
53 0.004743 -0.000559 0.150899
54 0.001949 -0.086210 0.345182
55 -0.017469 0.050989 0.427756
56 -0.006447 0.007487 0.133198
57 -0.002573 0.147891 0.476079
58 -0.006667 -0.051472 0.311700
59 0.013646 0.046790 0.410908
60 0.009535 0.008620 0.101949
61 0.004103 0.022680 0.139672
62 0.047845 0.013091 0.030608
63 0.005814 0.041512 0.094351
64 -0.002367 -0.014029 0.011506
65 -0.001244 0.020676 0.136318
66 -0.038388 0.015464 0.037304
67 -0.004176 -0.080436 -0.082651
68 -0.022681 0.047756 -0.094978
69 0.005186 -0.079012 -0.129539
70 0.000337 0.005891 -0.016611
71 0.002730 -0.082178 -0.084837
72 0.025071 0.060692 -0.096931
73 0.001887 0.000346 -0.056758
74 -0.009032 0.012487 -0.024470
75 0.001821 -0.003504 -0.049255
76 0.004673 0.017436 -0.008609
77 0.000827 -0.000316 -0.057146
78 0.009305 0.010368 -0.030482
79 0.001090 0.015342 -0.004271
80 0.004753 -0.012468 0.007989
81 -0.000097 0.016962 -0.015077
82 0.000001 -0.006125 -0.003518
83 0.001688 0.014536 -0.001677
84 -0.003222 -0.015254 0.014454
85 0.000345 0.035427 0.104910
86 0.001718 0.036541 0.095974
87 -0.003597 0.039076 0.109628
88 -0.007706 0.034240 0.088050
89 0.001126 0.032042 0.110054
90 0.002996 0.034407 0.088505
91 -0.001442 -0.025705 -0.092737
92 -0.003951 -0.008275 -0.101910
93 0.002902 -0.027347 -0.098638
94 0.004728 -0.009077 -0.101511
95 -0.002389 -0.031106 -0.102589
96 -0.001309 -0.002818 -0.102626
97 0.000734 0.022614 0.150664
98 0.001867 0.021008 0.157050
99 -0.000209 0.023263 0.150215
100 0.000088 0.021248 0.155923
101 0.000031 0.022247 0.151266
102 -0.000300 0.021047 0.157776
103 0.001533 -0.014151 0.011930
104 0.001328 -0.020177 0.013592
105 -0.001036 -0.013760 0.011649
106 -0.000715 -0.019734 0.012319
107 -0.000093 -0.013034 0.011109
108 0.000546 -0.018962 0.014887
109 -0.000176 -0.170240 -0.167254
110 0.000017 -0.170101 -0.170855
111 -0.000433 -0.169434 -0.167255
112 -0.000597 -0.169962 -0.169637
113 -0.000453 -0.168815 -0.168002
114 -0.000335 -0.170612 -0.170141
115 -0.000239 0.068076 -0.201589
116 -0.001035 0.071492 -0.202981
117 0.000059 0.067781 -0.201019
118 -0.000426 0.069945 -0.204727
119 -0.000112 0.065619 -0.202754
120 -0.000402 0.071210 -0.203309
121 -0.000081 0.067721 -0.342658
122 -0.000169 0.066285 -0.339449
123 -0.000110 0.068563 -0.337267
124 0.000154 0.067222 -0.336207
125 0.000108 0.067006 -0.350771
126 0.000272 0.065035 -0.350874
127 -0.000021 -0.029851 -0.205047
128 0.000023 -0.030541 -0.207216
129 0.000021 -0.030733 -0.210009
130 -0.000057 -0.031019 -0.209423
131 0.000015 -0.028777 -0.196771
132 -0.000031 -0.028951 -0.195611
133 0.132081 0.601632 -1.581036
134 -0.094029 0.573936 -1.612700
135 -0.025677 0.643195 -0.617603
----------------------------------------
Tot 0.040329 -0.233517 -1.289108
----------------------------------------
Max 1.634277
Res 0.339349 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.634277 constrained
Stress-tensor-Voigt (kbar): -19.08 -19.02 -8.08 0.01 -1.34 -0.02
(Free)E + p*V (eV/cell) -118135.1943
Target enthalpy (eV/cell) -118186.1115
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.673 1.539 0.003 0.190 0.349 0.245 0.024 0.030 0.037
0.046 0.049 0.045 0.066 0.050
134 2.671 1.550 0.003 0.189 0.349 0.243 0.024 0.028 0.035
0.046 0.049 0.044 0.064 0.048
135 2.732 1.650 0.003 0.183 0.313 0.253 0.022 0.027 0.034
0.042 0.049 0.044 0.065 0.046
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.713 1.866 -0.039 1.735 1.738 1.647 -0.094 -0.086 -0.081
0.006 0.005 0.004 0.005 0.007
2 6.756 1.846 -0.027 1.689 1.885 1.630 -0.081 -0.140 -0.075
0.006 0.006 0.004 0.006 0.006
3 6.758 1.843 -0.027 1.668 1.908 1.633 -0.076 -0.140 -0.078
0.006 0.006 0.003 0.006 0.007
4 6.757 1.854 -0.036 1.676 1.793 1.709 -0.084 -0.102 -0.083
0.008 0.007 0.004 0.005 0.007
5 6.760 1.848 -0.029 1.677 1.902 1.628 -0.077 -0.141 -0.078
0.006 0.006 0.004 0.006 0.007
6 6.739 1.849 -0.031 1.694 1.742 1.721 -0.087 -0.091 -0.087
0.008 0.006 0.004 0.005 0.006
7 6.724 1.867 -0.043 1.733 1.761 1.643 -0.094 -0.090 -0.083
0.007 0.005 0.005 0.006 0.008
8 6.751 1.845 -0.027 1.689 1.876 1.634 -0.081 -0.138 -0.075
0.006 0.006 0.003 0.006 0.007
9 6.726 1.866 -0.043 1.733 1.761 1.645 -0.095 -0.090 -0.084
0.007 0.005 0.005 0.006 0.008
10 6.750 1.846 -0.027 1.689 1.875 1.633 -0.081 -0.138 -0.075
0.006 0.006 0.003 0.006 0.007
11 6.760 1.848 -0.029 1.677 1.903 1.629 -0.077 -0.141 -0.078
0.006 0.006 0.004 0.006 0.007
12 6.739 1.848 -0.031 1.693 1.743 1.721 -0.086 -0.091 -0.087
0.008 0.006 0.004 0.005 0.006
25 6.814 1.856 -0.042 1.770 1.750 1.757 -0.105 -0.105 -0.101
0.007 0.007 0.005 0.007 0.007
26 6.792 1.858 -0.039 1.751 1.743 1.749 -0.099 -0.106 -0.099
0.006 0.007 0.006 0.008 0.006
27 6.794 1.857 -0.039 1.762 1.736 1.748 -0.101 -0.103 -0.097
0.006 0.007 0.006 0.007 0.006
28 6.805 1.858 -0.041 1.756 1.756 1.752 -0.101 -0.109 -0.101
0.007 0.008 0.006 0.008 0.007
29 6.814 1.856 -0.042 1.770 1.751 1.757 -0.105 -0.105 -0.101
0.007 0.007 0.005 0.007 0.007
30 6.792 1.858 -0.039 1.751 1.742 1.749 -0.099 -0.106 -0.099
0.006 0.007 0.006 0.008 0.006
31 6.800 1.859 -0.041 1.757 1.751 1.747 -0.101 -0.108 -0.099
0.006 0.008 0.005 0.008 0.006
32 6.830 1.857 -0.044 1.770 1.756 1.775 -0.107 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
33 6.798 1.859 -0.041 1.753 1.751 1.749 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.824 1.856 -0.043 1.766 1.762 1.765 -0.105 -0.106 -0.105
0.007 0.008 0.005 0.007 0.007
35 6.798 1.859 -0.041 1.753 1.751 1.749 -0.100 -0.108 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.823 1.856 -0.043 1.766 1.761 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.005 0.007 0.007
49 6.822 1.854 -0.042 1.766 1.759 1.765 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.818 1.855 -0.041 1.768 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.822 1.854 -0.042 1.766 1.759 1.765 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
52 6.818 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
53 6.827 1.854 -0.042 1.768 1.762 1.767 -0.105 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.768 1.750 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.816 1.856 -0.041 1.759 1.760 1.761 -0.102 -0.108 -0.102
0.007 0.008 0.006 0.008 0.007
56 6.828 1.855 -0.043 1.765 1.764 1.769 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.812 1.856 -0.041 1.756 1.757 1.761 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.041 1.760 1.764 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.817 1.856 -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 6.827 1.855 -0.043 1.765 1.763 1.769 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.830 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.770 1.766 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
77 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.817 1.855 -0.041 1.765 1.750 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.166 0.318 0.260 1.972 1.974 1.968 1.980 1.968 0.008
0.008 0.008 0.006 0.007 0.238 0.243 0.207
14 11.153 0.343 0.232 1.956 1.980 1.964 1.977 1.968 0.009
0.007 0.009 0.007 0.009 0.216 0.236 0.240
15 11.187 0.329 0.264 1.973 1.974 1.961 1.980 1.962 0.009
0.007 0.009 0.007 0.009 0.241 0.250 0.210
16 11.142 0.322 0.244 1.958 1.979 1.962 1.974 1.965 0.009
0.007 0.010 0.008 0.010 0.219 0.238 0.238
17 11.165 0.317 0.261 1.973 1.974 1.968 1.980 1.968 0.008
0.008 0.008 0.006 0.007 0.238 0.244 0.207
18 11.153 0.343 0.233 1.956 1.980 1.964 1.977 1.968 0.009
0.007 0.009 0.007 0.009 0.216 0.236 0.240
19 11.138 0.321 0.245 1.948 1.975 1.960 1.975 1.966 0.010
0.008 0.010 0.008 0.011 0.235 0.236 0.228
20 11.156 0.290 0.283 1.973 1.978 1.968 1.974 1.977 0.005
0.006 0.007 0.007 0.006 0.220 0.229 0.233
21 11.144 0.324 0.244 1.950 1.976 1.961 1.974 1.966 0.010
0.008 0.010 0.009 0.010 0.235 0.238 0.229
22 11.153 0.267 0.300 1.970 1.978 1.966 1.974 1.975 0.006
0.006 0.007 0.006 0.007 0.219 0.234 0.236
23 11.144 0.324 0.245 1.950 1.976 1.961 1.974 1.965 0.010
0.008 0.010 0.009 0.010 0.235 0.238 0.229
24 11.154 0.270 0.298 1.970 1.978 1.967 1.974 1.975 0.006
0.006 0.007 0.007 0.007 0.219 0.234 0.236
37 11.181 0.349 0.229 1.977 1.979 1.974 1.978 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.228 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 0.006 0.233 0.224 0.229
39 11.180 0.348 0.229 1.977 1.979 1.974 1.979 1.974 0.005
0.005 0.007 0.005 0.006 0.230 0.227 0.234
40 11.177 0.361 0.222 1.973 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.229
41 11.167 0.334 0.236 1.976 1.979 1.973 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.228 0.227 0.233
42 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 0.235 0.225 0.231
43 11.182 0.362 0.223 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.224 0.236
44 11.170 0.332 0.238 1.976 1.978 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.233 0.228 0.230
45 11.181 0.360 0.223 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.006 0.006 0.228 0.224 0.236
46 11.169 0.331 0.239 1.975 1.978 1.973 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.228 0.230
47 11.191 0.376 0.216 1.974 1.978 1.973 1.979 1.976 0.006
0.006 0.008 0.005 0.006 0.229 0.224 0.236
48 11.170 0.341 0.232 1.975 1.979 1.974 1.979 1.973 0.006
0.005 0.007 0.005 0.006 0.232 0.225 0.230
61 11.167 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
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 0.319 0.243 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
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 0.227 0.233
66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
67 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
68 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
69 11.179 0.345 0.230 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.231 0.230
70 11.172 0.341 0.231 1.976 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.981 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 1.981 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 1.981 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 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 248 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.48421608 0.42277086 0.37933495 2 1 O
0.48427263 0.91236264 0.37621588 2 2 O
0.98438159 0.17023765 0.37624055 2 3 O
0.98435938 0.66756053 0.37563627 2 4 O
0.64916075 0.16460514 0.37612226 2 5 O
0.64986414 0.65841544 0.37908276 2 6 O
0.81025194 0.42342967 0.38033044 2 7 O
0.81692599 0.91875847 0.37492646 2 8 O
0.15795218 0.42316632 0.37988298 2 9 O
0.15178987 0.91865616 0.37516806 2 10 O
0.31954405 0.16447668 0.37614458 2 11 O
0.31873383 0.65818332 0.37905780 2 12 O
0.65067568 0.32781084 0.36553726 3 13 Zn
0.65178324 0.83000475 0.36758509 3 14 Zn
0.98400005 0.33685688 0.36952591 3 15 Zn
0.98443287 0.83813368 0.36567407 3 16 Zn
0.31830719 0.32759147 0.36543137 3 17 Zn
0.31685203 0.82997763 0.36761436 3 18 Zn
0.48433608 0.07841700 0.36587523 3 19 Zn
0.48436006 0.58798264 0.36161081 3 20 Zn
0.15054646 0.08647588 0.36569503 3 21 Zn
0.14973210 0.58785699 0.36333743 3 22 Zn
0.81822374 0.08653341 0.36566617 3 23 Zn
0.81881911 0.58754255 0.36346971 3 24 Zn
0.65073636 0.33036421 0.32333737 2 25 O
0.65112963 0.82747990 0.32370845 2 26 O
0.98426728 0.33586231 0.32552478 2 27 O
0.98439145 0.82927475 0.32251229 2 28 O
0.31807981 0.33020879 0.32323004 2 29 O
0.31756852 0.82764301 0.32374459 2 30 O
0.48438128 0.07999625 0.32236804 2 31 O
0.48437205 0.58085127 0.32083787 2 32 O
0.14966702 0.08239822 0.32216334 2 33 O
0.15231246 0.58053465 0.32180424 2 34 O
0.81911995 0.08253302 0.32214161 2 35 O
0.81638546 0.58057441 0.32191608 2 36 O
0.81816925 0.41197950 0.30933781 3 37 Zn
0.81690127 0.91323212 0.30963549 3 38 Zn
0.15053118 0.41190312 0.30932525 3 39 Zn
0.15180554 0.91322251 0.30960484 3 40 Zn
0.48441942 0.41156956 0.30901966 3 41 Zn
0.48438975 0.91183982 0.30971863 3 42 Zn
0.65094135 0.16277250 0.30879192 3 43 Zn
0.65178815 0.66467658 0.30756300 3 44 Zn
0.31777935 0.16266591 0.30877113 3 45 Zn
0.31700864 0.66482119 0.30759735 3 46 Zn
0.98441869 0.17080532 0.30930278 3 47 Zn
0.98432565 0.66328116 0.30858683 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31785894 0.50774894 0.41095476 1 133 Al
0.64801022 0.50898640 0.41129387 1 134 Al
0.98554218 0.50996802 0.41160676 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -6.7796 D
Electric field for dipole correction = 0.000000 0.000000 0.001874 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118187.4364 -118186.6016 -118186.7013 0.4555 -4.6022
Dipole moment in unit cell = 0.0000 0.0000 30.7929 D
Electric field for dipole correction = 0.000000 0.000000 -0.008511 Ry/Bohr/e
siesta: 2 -118420.0670 -118177.4560 -118177.4775 2.6571 -1.0316
Dipole moment in unit cell = 0.0000 0.0000 -6.2173 D
Electric field for dipole correction = 0.000000 0.000000 0.001718 Ry/Bohr/e
siesta: 3 -118187.0870 -118186.5637 -118186.7115 0.3758 -4.6340
Dipole moment in unit cell = 0.0000 0.0000 -5.0587 D
Electric field for dipole correction = 0.000000 0.000000 0.001398 Ry/Bohr/e
siesta: 4 -118186.7304 -118186.4611 -118186.4973 0.1492 -4.5811
Dipole moment in unit cell = 0.0000 0.0000 -4.4666 D
Electric field for dipole correction = 0.000000 0.000000 0.001235 Ry/Bohr/e
siesta: 5 -118186.7070 -118186.4001 -118186.4652 0.1934 -4.5748
Dipole moment in unit cell = 0.0000 0.0000 -4.8718 D
Electric field for dipole correction = 0.000000 0.000000 0.001347 Ry/Bohr/e
siesta: 6 -118186.7015 -118186.4495 -118186.5529 0.1271 -4.5928
Dipole moment in unit cell = 0.0000 0.0000 -4.5077 D
Electric field for dipole correction = 0.000000 0.000000 0.001246 Ry/Bohr/e
siesta: 7 -118186.6582 -118186.4285 -118186.4995 0.0601 -4.6246
Dipole moment in unit cell = 0.0000 0.0000 -4.7435 D
Electric field for dipole correction = 0.000000 0.000000 0.001311 Ry/Bohr/e
siesta: 8 -118186.7066 -118186.4534 -118186.5417 0.1487 -4.6380
Dipole moment in unit cell = 0.0000 0.0000 -4.5503 D
Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e
siesta: 9 -118186.7055 -118186.4507 -118186.5135 0.1533 -4.6833
Dipole moment in unit cell = 0.0000 0.0000 -4.3853 D
Electric field for dipole correction = 0.000000 0.000000 0.001212 Ry/Bohr/e
siesta: 10 -118186.6876 -118186.4382 -118186.4989 0.1384 -4.6910
Dipole moment in unit cell = 0.0000 0.0000 -4.3674 D
Electric field for dipole correction = 0.000000 0.000000 0.001207 Ry/Bohr/e
siesta: 11 -118186.6613 -118186.4229 -118186.4878 0.0943 -4.6731
Dipole moment in unit cell = 0.0000 0.0000 -4.2710 D
Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e
siesta: 12 -118186.6644 -118186.4076 -118186.4835 0.0986 -4.7078
Dipole moment in unit cell = 0.0000 0.0000 -4.2190 D
Electric field for dipole correction = 0.000000 0.000000 0.001166 Ry/Bohr/e
siesta: 13 -118186.6742 -118186.4027 -118186.4755 0.1089 -4.7306
Dipole moment in unit cell = 0.0000 0.0000 -4.2501 D
Electric field for dipole correction = 0.000000 0.000000 0.001175 Ry/Bohr/e
siesta: 14 -118186.6659 -118186.3998 -118186.4694 0.0958 -4.7229
Dipole moment in unit cell = 0.0000 0.0000 -4.1353 D
Electric field for dipole correction = 0.000000 0.000000 0.001143 Ry/Bohr/e
siesta: 15 -118186.6433 -118186.3838 -118186.4568 0.0399 -4.7231
Dipole moment in unit cell = 0.0000 0.0000 -4.3307 D
Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e
siesta: 16 -118186.6574 -118186.4060 -118186.4956 0.0792 -4.7075
Dipole moment in unit cell = 0.0000 0.0000 -4.4664 D
Electric field for dipole correction = 0.000000 0.000000 0.001235 Ry/Bohr/e
siesta: 17 -118186.6493 -118186.4252 -118186.5008 0.0477 -4.6836
Dipole moment in unit cell = 0.0000 0.0000 -4.4909 D
Electric field for dipole correction = 0.000000 0.000000 0.001241 Ry/Bohr/e
siesta: 18 -118186.6518 -118186.4292 -118186.5101 0.0552 -4.6836
Dipole moment in unit cell = 0.0000 0.0000 -4.4848 D
Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e
siesta: 19 -118186.6477 -118186.4583 -118186.5376 0.0424 -4.6817
Dipole moment in unit cell = 0.0000 0.0000 -4.4036 D
Electric field for dipole correction = 0.000000 0.000000 0.001217 Ry/Bohr/e
siesta: 20 -118186.6393 -118186.4545 -118186.5362 0.0169 -4.6875
Dipole moment in unit cell = 0.0000 0.0000 -4.3799 D
Electric field for dipole correction = 0.000000 0.000000 0.001211 Ry/Bohr/e
siesta: 21 -118186.6394 -118186.4526 -118186.5414 0.0186 -4.6921
Dipole moment in unit cell = 0.0000 0.0000 -4.3131 D
Electric field for dipole correction = 0.000000 0.000000 0.001192 Ry/Bohr/e
siesta: 22 -118186.6341 -118186.4785 -118186.5668 0.0244 -4.6952
Dipole moment in unit cell = 0.0000 0.0000 -4.3278 D
Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e
siesta: 23 -118186.6383 -118186.4964 -118186.5898 0.0183 -4.6964
Dipole moment in unit cell = 0.0000 0.0000 -4.3159 D
Electric field for dipole correction = 0.000000 0.000000 0.001193 Ry/Bohr/e
siesta: 24 -118186.6368 -118186.5003 -118186.5887 0.0125 -4.6960
Dipole moment in unit cell = 0.0000 0.0000 -4.3553 D
Electric field for dipole correction = 0.000000 0.000000 0.001204 Ry/Bohr/e
siesta: 25 -118186.6394 -118186.5219 -118186.6116 0.0203 -4.6888
Dipole moment in unit cell = 0.0000 0.0000 -4.2641 D
Electric field for dipole correction = 0.000000 0.000000 0.001179 Ry/Bohr/e
siesta: 26 -118186.6360 -118186.5568 -118186.6442 0.0062 -4.6946
Dipole moment in unit cell = 0.0000 0.0000 -4.2758 D
Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 27 -118186.6362 -118186.5595 -118186.6501 0.0058 -4.6930
Dipole moment in unit cell = 0.0000 0.0000 -4.2678 D
Electric field for dipole correction = 0.000000 0.000000 0.001180 Ry/Bohr/e
siesta: 28 -118186.6360 -118186.5612 -118186.6517 0.0056 -4.6941
Dipole moment in unit cell = 0.0000 0.0000 -4.2419 D
Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e
siesta: 29 -118186.6352 -118186.5741 -118186.6647 0.0033 -4.6954
Dipole moment in unit cell = 0.0000 0.0000 -4.2256 D
Electric field for dipole correction = 0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 30 -118186.6358 -118186.5855 -118186.6770 0.0029 -4.6980
Dipole moment in unit cell = 0.0000 0.0000 -4.2453 D
Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e
siesta: 31 -118186.6360 -118186.5942 -118186.6853 0.0023 -4.6961
Dipole moment in unit cell = 0.0000 0.0000 -4.2427 D
Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e
siesta: 32 -118186.6360 -118186.5979 -118186.6886 0.0020 -4.6965
Dipole moment in unit cell = 0.0000 0.0000 -4.2540 D
Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e
siesta: 33 -118186.6361 -118186.6033 -118186.6940 0.0020 -4.6958
Dipole moment in unit cell = 0.0000 0.0000 -4.2344 D
Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e
siesta: 34 -118186.6358 -118186.6178 -118186.7084 0.0012 -4.6991
Dipole moment in unit cell = 0.0000 0.0000 -4.2472 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 35 -118186.6359 -118186.6161 -118186.7070 0.0015 -4.6975
Dipole moment in unit cell = 0.0000 0.0000 -4.2450 D
Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e
siesta: 36 -118186.6359 -118186.6236 -118186.7143 0.0015 -4.6976
Dipole moment in unit cell = 0.0000 0.0000 -4.2461 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 37 -118186.6359 -118186.6292 -118186.7199 0.0006 -4.6976
Dipole moment in unit cell = 0.0000 0.0000 -4.2446 D
Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e
siesta: 38 -118186.6359 -118186.6299 -118186.7206 0.0005 -4.6978
Dipole moment in unit cell = 0.0000 0.0000 -4.2476 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 39 -118186.6359 -118186.6318 -118186.7225 0.0003 -4.6981
Dipole moment in unit cell = 0.0000 0.0000 -4.2488 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: E_KS(eV) = -118186.6314
siesta: Atomic forces (eV/Ang):
1 -0.013400 0.898546 1.389968
2 0.011962 -0.125573 0.082064
3 -0.003544 0.032852 0.179901
4 0.000167 -1.267885 1.558177
5 0.008649 0.136825 0.158307
6 -0.013081 -1.397330 1.325843
7 0.001775 0.808702 1.422989
8 -0.018805 -0.131437 0.094739
9 0.065625 0.821063 1.507839
10 0.012298 -0.115637 0.099689
11 -0.005879 0.161235 0.158928
12 -0.010641 -1.409677 1.319488
13 -0.194283 -0.494047 -0.426792
14 -0.022061 0.213636 -0.085378
15 0.005491 -0.794754 -0.961886
16 0.005838 0.300489 -0.099822
17 0.177218 -0.492473 -0.418279
18 0.010268 0.223684 -0.089803
19 0.010124 -0.054936 -0.027068
20 0.008618 0.209827 -0.505214
21 0.000043 -0.092829 -0.031143
22 0.354785 0.391859 -1.020260
23 -0.010083 -0.066219 -0.026222
24 -0.346777 0.426225 -1.026265
25 0.026529 0.160043 0.209362
26 -0.004678 -0.118876 0.123247
27 0.005891 0.138057 0.265544
28 0.002392 -0.154725 0.145273
29 -0.032189 0.168441 0.222834
30 0.002649 -0.128785 0.123326
31 0.001594 0.015367 -0.031440
32 0.001112 -0.001039 0.143622
33 -0.001315 0.016463 -0.028230
34 -0.005807 -0.010730 0.183373
35 -0.004079 0.011653 -0.031959
36 0.008131 -0.018124 0.160519
37 -0.005410 -0.019482 -0.171785
38 0.018779 0.058650 -0.013669
39 0.002818 -0.018817 -0.162076
40 -0.015362 0.058979 -0.006383
41 0.001116 -0.023835 -0.145147
42 -0.001285 0.057362 0.000995
43 0.004228 -0.074620 -0.024931
44 -0.008685 0.077997 -0.130356
45 -0.000279 -0.077477 -0.004417
46 0.011288 0.081342 -0.135816
47 -0.001776 -0.105011 -0.016760
48 -0.005545 0.067317 -0.177462
49 0.013036 -0.011568 0.331927
50 -0.050872 -0.063632 0.274383
51 -0.017901 -0.017087 0.325278
52 0.049780 -0.057977 0.271767
53 0.004863 0.005104 0.164784
54 0.002007 -0.092348 0.352812
55 -0.017258 0.061522 0.435232
56 -0.005537 -0.001271 0.143477
57 -0.002819 0.158857 0.483894
58 -0.006521 -0.060511 0.324576
59 0.013642 0.057403 0.420593
60 0.008452 -0.000238 0.112031
61 0.004004 0.022940 0.135228
62 0.046566 0.015402 0.010689
63 0.005231 0.041460 0.090471
64 -0.002274 -0.012722 -0.007028
65 -0.000577 0.021138 0.132329
66 -0.037184 0.017521 0.017112
67 -0.002836 -0.093649 -0.099018
68 -0.022135 0.057544 -0.103030
69 0.005396 -0.092827 -0.146503
70 0.000459 0.016525 -0.026000
71 0.001170 -0.094952 -0.101517
72 0.024408 0.070244 -0.104893
73 0.001876 0.000419 -0.054432
74 -0.008894 0.011713 -0.015376
75 0.001888 -0.003416 -0.047272
76 0.004651 0.016763 -0.000126
77 0.000729 -0.000281 -0.054956
78 0.009130 0.009617 -0.021448
79 0.000928 0.017982 0.002497
80 0.004681 -0.014799 0.011822
81 -0.000119 0.019652 -0.008088
82 -0.000021 -0.008627 0.000672
83 0.001897 0.017086 0.005252
84 -0.003115 -0.017574 0.018305
85 0.000392 0.033348 0.103650
86 0.001729 0.038668 0.091511
87 -0.003592 0.036989 0.108508
88 -0.007577 0.036395 0.083917
89 0.001081 0.029935 0.108803
90 0.002863 0.036554 0.084392
91 -0.001417 -0.026598 -0.097047
92 -0.003876 -0.007305 -0.103139
93 0.002919 -0.028235 -0.102984
94 0.004660 -0.008161 -0.102769
95 -0.002431 -0.031865 -0.106640
96 -0.001315 -0.001833 -0.103750
97 0.000731 0.023191 0.151220
98 0.001874 0.020640 0.158512
99 -0.000228 0.023817 0.150779
100 0.000083 0.020895 0.157441
101 0.000029 0.022822 0.151856
102 -0.000299 0.020691 0.159243
103 0.001543 -0.014068 0.013424
104 0.001339 -0.020596 0.014161
105 -0.001031 -0.013702 0.013119
106 -0.000710 -0.020155 0.012854
107 -0.000096 -0.012965 0.012589
108 0.000518 -0.019382 0.015430
109 -0.000185 -0.170054 -0.167426
110 0.000012 -0.169938 -0.171740
111 -0.000427 -0.169226 -0.167434
112 -0.000591 -0.169818 -0.170553
113 -0.000449 -0.168597 -0.168189
114 -0.000341 -0.170464 -0.171061
115 -0.000240 0.067752 -0.201916
116 -0.001032 0.071870 -0.203154
117 0.000063 0.067462 -0.201348
118 -0.000436 0.070327 -0.204883
119 -0.000127 0.065298 -0.203071
120 -0.000394 0.071585 -0.203460
121 -0.000091 0.067758 -0.342180
122 -0.000176 0.066123 -0.338827
123 -0.000110 0.068601 -0.336779
124 0.000141 0.067069 -0.335588
125 0.000116 0.067035 -0.350289
126 0.000279 0.064887 -0.350264
127 -0.000020 -0.029895 -0.205438
128 0.000023 -0.030613 -0.207604
129 0.000020 -0.030777 -0.210401
130 -0.000057 -0.031088 -0.209809
131 0.000016 -0.028821 -0.197162
132 -0.000032 -0.029020 -0.195999
133 0.106756 0.613338 -1.799402
134 -0.077610 0.583753 -1.828525
135 -0.023253 0.671025 -0.876725
----------------------------------------
Tot 0.060194 -0.037639 -0.691241
----------------------------------------
Max 1.828525
Res 0.307309 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.828525 constrained
Stress-tensor-Voigt (kbar): -18.49 -18.63 -8.06 0.02 -1.34 -0.02
(Free)E + p*V (eV/cell) -118136.8969
Target enthalpy (eV/cell) -118186.7221
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.650 1.481 0.003 0.195 0.358 0.246 0.028 0.034 0.040
0.049 0.050 0.047 0.067 0.052
134 2.649 1.493 0.003 0.193 0.358 0.244 0.028 0.032 0.038
0.049 0.050 0.046 0.066 0.050
135 2.717 1.613 0.003 0.187 0.327 0.251 0.023 0.028 0.035
0.044 0.050 0.045 0.065 0.047
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.708 1.865 -0.038 1.739 1.732 1.642 -0.095 -0.085 -0.080
0.006 0.005 0.005 0.005 0.007
2 6.761 1.845 -0.028 1.692 1.888 1.632 -0.081 -0.141 -0.075
0.006 0.006 0.004 0.006 0.006
3 6.764 1.843 -0.028 1.667 1.914 1.636 -0.075 -0.141 -0.080
0.006 0.006 0.004 0.006 0.007
4 6.748 1.854 -0.035 1.683 1.775 1.707 -0.086 -0.098 -0.082
0.008 0.007 0.004 0.005 0.006
5 6.764 1.848 -0.029 1.677 1.905 1.631 -0.076 -0.141 -0.079
0.006 0.006 0.004 0.006 0.007
6 6.736 1.847 -0.030 1.702 1.727 1.724 -0.089 -0.087 -0.087
0.008 0.006 0.004 0.005 0.006
7 6.714 1.866 -0.041 1.736 1.751 1.636 -0.094 -0.087 -0.082
0.007 0.005 0.005 0.006 0.008
8 6.756 1.845 -0.027 1.693 1.878 1.635 -0.082 -0.139 -0.075
0.006 0.006 0.003 0.006 0.007
9 6.716 1.865 -0.041 1.737 1.752 1.639 -0.095 -0.087 -0.083
0.007 0.005 0.005 0.006 0.008
10 6.755 1.845 -0.027 1.693 1.877 1.634 -0.082 -0.139 -0.075
0.006 0.006 0.004 0.006 0.007
11 6.764 1.848 -0.029 1.676 1.906 1.631 -0.076 -0.141 -0.079
0.006 0.006 0.004 0.006 0.007
12 6.735 1.847 -0.030 1.701 1.728 1.723 -0.089 -0.088 -0.087
0.008 0.006 0.004 0.005 0.006
25 6.815 1.857 -0.042 1.774 1.747 1.757 -0.106 -0.105 -0.101
0.007 0.008 0.005 0.007 0.006
26 6.793 1.858 -0.039 1.752 1.742 1.751 -0.099 -0.106 -0.100
0.006 0.007 0.006 0.008 0.006
27 6.796 1.857 -0.039 1.767 1.732 1.749 -0.102 -0.103 -0.098
0.006 0.007 0.006 0.007 0.006
28 6.806 1.858 -0.041 1.757 1.756 1.753 -0.101 -0.109 -0.102
0.007 0.008 0.006 0.008 0.007
29 6.816 1.857 -0.042 1.774 1.749 1.757 -0.106 -0.105 -0.102
0.007 0.008 0.005 0.007 0.007
30 6.793 1.858 -0.039 1.752 1.742 1.751 -0.099 -0.105 -0.100
0.006 0.007 0.006 0.008 0.006
31 6.802 1.859 -0.042 1.758 1.755 1.747 -0.101 -0.109 -0.099
0.006 0.008 0.006 0.008 0.006
32 6.831 1.857 -0.045 1.773 1.753 1.776 -0.108 -0.103 -0.108
0.007 0.008 0.006 0.008 0.007
33 6.801 1.859 -0.041 1.754 1.755 1.748 -0.101 -0.108 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.827 1.856 -0.043 1.770 1.759 1.768 -0.106 -0.105 -0.105
0.007 0.008 0.005 0.008 0.007
35 6.801 1.859 -0.041 1.754 1.755 1.748 -0.101 -0.108 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.826 1.856 -0.043 1.770 1.758 1.768 -0.106 -0.105 -0.105
0.007 0.008 0.005 0.008 0.007
49 6.823 1.854 -0.042 1.767 1.757 1.766 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
50 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.823 1.854 -0.042 1.768 1.758 1.766 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.006
52 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
53 6.828 1.854 -0.042 1.769 1.761 1.768 -0.106 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.768 1.751 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.817 1.856 -0.041 1.759 1.760 1.762 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.828 1.855 -0.043 1.766 1.763 1.769 -0.105 -0.107 -0.105
0.007 0.008 0.006 0.008 0.007
57 6.813 1.855 -0.041 1.757 1.757 1.762 -0.101 -0.107 -0.102
0.007 0.008 0.006 0.008 0.007
58 6.820 1.855 -0.042 1.761 1.763 1.763 -0.104 -0.108 -0.103
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 6.828 1.855 -0.043 1.766 1.763 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 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 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 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.830 1.855 -0.043 1.770 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
79 6.817 1.855 -0.041 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
80 6.816 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
82 6.816 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
83 6.817 1.855 -0.042 1.765 1.749 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
84 6.816 1.855 -0.041 1.765 1.748 1.767 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
98 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
100 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.787 1.773 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
102 6.855 1.867 -0.055 1.787 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.735 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
108 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
121 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
122 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
123 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
124 6.330 1.458 0.158 1.742 1.088 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
125 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
126 6.330 1.458 0.158 1.742 1.089 1.799 -0.053 0.175 -0.066
0.004 0.004 0.011 0.004 0.005
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
13 11.171 0.323 0.259 1.973 1.974 1.968 1.981 1.968 0.007
0.008 0.008 0.006 0.007 0.239 0.244 0.206
14 11.159 0.349 0.229 1.957 1.981 1.965 1.978 1.970 0.008
0.006 0.009 0.007 0.009 0.214 0.236 0.241
15 11.188 0.332 0.262 1.973 1.974 1.962 1.981 1.963 0.009
0.007 0.008 0.007 0.008 0.240 0.251 0.210
16 11.148 0.329 0.240 1.959 1.980 1.962 1.973 1.966 0.009
0.007 0.009 0.008 0.009 0.218 0.238 0.240
17 11.171 0.322 0.260 1.973 1.974 1.968 1.981 1.968 0.007
0.008 0.008 0.006 0.007 0.238 0.244 0.206
18 11.159 0.349 0.229 1.957 1.981 1.965 1.978 1.970 0.008
0.006 0.009 0.007 0.009 0.214 0.236 0.241
19 11.142 0.323 0.244 1.949 1.976 1.962 1.976 1.968 0.010
0.008 0.010 0.008 0.010 0.235 0.236 0.228
20 11.152 0.288 0.285 1.974 1.978 1.968 1.974 1.977 0.005
0.006 0.007 0.007 0.006 0.219 0.227 0.231
21 11.147 0.326 0.243 1.951 1.977 1.962 1.974 1.967 0.010
0.008 0.010 0.008 0.010 0.235 0.237 0.229
22 11.148 0.265 0.300 1.971 1.978 1.967 1.974 1.976 0.006
0.006 0.007 0.006 0.007 0.219 0.232 0.235
23 11.147 0.325 0.243 1.951 1.977 1.962 1.974 1.967 0.010
0.008 0.010 0.008 0.010 0.235 0.237 0.229
24 11.149 0.269 0.298 1.971 1.978 1.967 1.974 1.976 0.006
0.006 0.007 0.006 0.007 0.219 0.232 0.235
37 11.181 0.350 0.229 1.977 1.979 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.234
38 11.179 0.363 0.221 1.973 1.979 1.972 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.229
39 11.180 0.349 0.229 1.977 1.979 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.234
40 11.179 0.363 0.221 1.973 1.979 1.972 1.979 1.975 0.006
0.005 0.008 0.005 0.006 0.233 0.224 0.229
41 11.168 0.335 0.235 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.233
42 11.187 0.369 0.219 1.974 1.979 1.972 1.979 1.974 0.006
0.005 0.008 0.005 0.006 0.235 0.225 0.231
43 11.183 0.363 0.222 1.974 1.979 1.974 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.224 0.236
44 11.171 0.332 0.238 1.976 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.230
45 11.182 0.362 0.223 1.974 1.979 1.973 1.978 1.975 0.006
0.005 0.007 0.005 0.006 0.228 0.224 0.236
46 11.171 0.331 0.239 1.976 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.233 0.229 0.230
47 11.192 0.377 0.215 1.974 1.978 1.974 1.979 1.977 0.006
0.005 0.008 0.005 0.006 0.228 0.224 0.236
48 11.171 0.341 0.232 1.976 1.980 1.974 1.979 1.974 0.006
0.005 0.007 0.005 0.006 0.232 0.226 0.230
61 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.233
62 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
63 11.169 0.327 0.239 1.975 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.233
64 11.164 0.319 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.231 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 0.227 0.233
66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.229 0.233
67 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
68 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
69 11.179 0.345 0.230 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
70 11.172 0.342 0.231 1.976 1.979 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.231 0.228 0.230
71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.229
72 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.006
0.005 0.007 0.005 0.006 0.230 0.229 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 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 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.006 0.228 0.228 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 0.200 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
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 254 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.48417398 0.42494095 0.38000782 2 1 O
0.48432147 0.91211287 0.37624211 2 2 O
0.98436388 0.17106638 0.37631408 2 3 O
0.98434672 0.66427971 0.37641282 2 4 O
0.64920585 0.16533436 0.37618208 2 5 O
0.64996952 0.65489182 0.37971338 2 6 O
0.81040870 0.42535192 0.38107057 2 7 O
0.81693023 0.91840869 0.37495629 2 8 O
0.15802157 0.42512840 0.38064100 2 9 O
0.15176311 0.91837315 0.37519866 2 10 O
0.31951414 0.16529195 0.37620679 2 11 O
0.31854227 0.65465677 0.37968585 2 12 O
0.64980798 0.32563892 0.36522987 3 13 Zn
0.65177949 0.83109642 0.36751160 3 14 Zn
0.98395362 0.33342995 0.36892190 3 15 Zn
0.98443974 0.84001594 0.36557462 3 16 Zn
0.31910638 0.32546222 0.36513503 3 17 Zn
0.31682723 0.83106497 0.36753713 3 18 Zn
0.48438141 0.07819758 0.36584689 3 19 Zn
0.48440586 0.58851833 0.36131814 3 20 Zn
0.15049920 0.08613757 0.36565992 3 21 Zn
0.15112167 0.58912265 0.36269778 3 22 Zn
0.81821186 0.08631160 0.36563513 3 23 Zn
0.81744643 0.58884690 0.36283636 3 24 Zn
0.65084498 0.33073878 0.32347205 2 25 O
0.65110338 0.82723454 0.32376666 2 26 O
0.98428789 0.33618497 0.32569112 2 27 O
0.98439949 0.82891776 0.32258191 2 28 O
0.31795160 0.33060008 0.32337176 2 29 O
0.31758596 0.82736937 0.32380222 2 30 O
0.48438472 0.08001135 0.32234927 2 31 O
0.48437676 0.58085497 0.32094460 2 32 O
0.14966810 0.08243132 0.32214650 2 33 O
0.15226167 0.58049795 0.32197979 2 34 O
0.81910382 0.08255246 0.32212242 2 35 O
0.81644155 0.58051631 0.32207678 2 36 O
0.81811865 0.41188077 0.30923622 3 37 Zn
0.81695606 0.91341221 0.30963063 3 38 Zn
0.15056642 0.41180750 0.30923025 3 39 Zn
0.15175631 0.91339609 0.30960295 3 40 Zn
0.48442535 0.41151046 0.30894704 3 41 Zn
0.48438420 0.91202526 0.30972173 3 42 Zn
0.65095557 0.16251323 0.30878168 3 43 Zn
0.65174167 0.66483642 0.30750495 3 44 Zn
0.31778000 0.16244217 0.30877840 3 45 Zn
0.31705773 0.66499382 0.30753725 3 46 Zn
0.98440379 0.17049229 0.30929992 3 47 Zn
0.98433236 0.66350589 0.30851059 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31818804 0.50904718 0.41015936 1 133 Al
0.64777593 0.51022488 0.41048255 1 134 Al
0.98547820 0.51135594 0.41129605 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 3
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -7.9966 D
Electric field for dipole correction = 0.000000 0.000000 0.002210 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118188.9308 -118187.4825 -118187.5732 0.5023 -4.4707
Dipole moment in unit cell = 0.0000 0.0000 35.5683 D
Electric field for dipole correction = 0.000000 0.000000 -0.009831 Ry/Bohr/e
siesta: 2 -118509.7096 -118173.4046 -118173.4272 4.5284 -0.5521
Dipole moment in unit cell = 0.0000 0.0000 -7.4060 D
Electric field for dipole correction = 0.000000 0.000000 0.002047 Ry/Bohr/e
siesta: 3 -118188.4687 -118187.4567 -118187.6182 0.4341 -4.4856
Dipole moment in unit cell = 0.0000 0.0000 -5.8035 D
Electric field for dipole correction = 0.000000 0.000000 0.001604 Ry/Bohr/e
siesta: 4 -118187.6529 -118187.3435 -118187.3576 0.1511 -4.5375
Dipole moment in unit cell = 0.0000 0.0000 -5.5966 D
Electric field for dipole correction = 0.000000 0.000000 0.001547 Ry/Bohr/e
siesta: 5 -118187.6212 -118187.3342 -118187.4015 0.1336 -4.5563
Dipole moment in unit cell = 0.0000 0.0000 -4.8580 D
Electric field for dipole correction = 0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: 6 -118187.5465 -118187.3053 -118187.3723 0.1076 -4.6321
Dipole moment in unit cell = 0.0000 0.0000 -4.6568 D
Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e
siesta: 7 -118187.5359 -118187.2954 -118187.3579 0.1017 -4.6477
Dipole moment in unit cell = 0.0000 0.0000 -4.3410 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 8 -118187.5212 -118187.2721 -118187.3329 0.0884 -4.6602
Dipole moment in unit cell = 0.0000 0.0000 -4.1797 D
Electric field for dipole correction = 0.000000 0.000000 0.001155 Ry/Bohr/e
siesta: 9 -118187.5076 -118187.2425 -118187.3020 0.0719 -4.6490
Dipole moment in unit cell = 0.0000 0.0000 -4.0243 D
Electric field for dipole correction = 0.000000 0.000000 0.001112 Ry/Bohr/e
siesta: 10 -118187.4879 -118187.1972 -118187.2595 0.0577 -4.6467
Dipole moment in unit cell = 0.0000 0.0000 -4.4438 D
Electric field for dipole correction = 0.000000 0.000000 0.001228 Ry/Bohr/e
siesta: 11 -118187.5079 -118187.2428 -118187.3234 0.0687 -4.6620
Dipole moment in unit cell = 0.0000 0.0000 -4.2479 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 12 -118187.5058 -118187.1752 -118187.2351 0.0370 -4.7390
Dipole moment in unit cell = 0.0000 0.0000 -4.2240 D
Electric field for dipole correction = 0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 13 -118187.5049 -118187.1692 -118187.2308 0.0339 -4.7357
Dipole moment in unit cell = 0.0000 0.0000 -4.2150 D
Electric field for dipole correction = 0.000000 0.000000 0.001165 Ry/Bohr/e
siesta: 14 -118187.4945 -118187.1698 -118187.2316 0.0183 -4.6949
Dipole moment in unit cell = 0.0000 0.0000 -4.3189 D
Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e
siesta: 15 -118187.4978 -118187.2124 -118187.2781 0.0230 -4.7118
Dipole moment in unit cell = 0.0000 0.0000 -4.4906 D
Electric field for dipole correction = 0.000000 0.000000 0.001241 Ry/Bohr/e
siesta: 16 -118187.4975 -118187.2700 -118187.3317 0.0149 -4.6850
Dipole moment in unit cell = 0.0000 0.0000 -4.5074 D
Electric field for dipole correction = 0.000000 0.000000 0.001246 Ry/Bohr/e
siesta: 17 -118187.4984 -118187.2966 -118187.3576 0.0185 -4.7016
Dipole moment in unit cell = 0.0000 0.0000 -4.4717 D
Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e
siesta: 18 -118187.4975 -118187.3287 -118187.3891 0.0174 -4.7048
Dipole moment in unit cell = 0.0000 0.0000 -4.4311 D
Electric field for dipole correction = 0.000000 0.000000 0.001225 Ry/Bohr/e
siesta: 19 -118187.4967 -118187.3424 -118187.4026 0.0171 -4.7089
Dipole moment in unit cell = 0.0000 0.0000 -4.3214 D
Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e
siesta: 20 -118187.4922 -118187.3820 -118187.4426 0.0103 -4.6931
Dipole moment in unit cell = 0.0000 0.0000 -4.2817 D
Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e
siesta: 21 -118187.4923 -118187.3929 -118187.4552 0.0113 -4.6999
Dipole moment in unit cell = 0.0000 0.0000 -4.2787 D
Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e
siesta: 22 -118187.4892 -118187.4268 -118187.4893 0.0052 -4.6751
Dipole moment in unit cell = 0.0000 0.0000 -4.2177 D
Electric field for dipole correction = 0.000000 0.000000 0.001166 Ry/Bohr/e
siesta: 23 -118187.4896 -118187.4481 -118187.5130 0.0049 -4.6832
Dipole moment in unit cell = 0.0000 0.0000 -4.2077 D
Electric field for dipole correction = 0.000000 0.000000 0.001163 Ry/Bohr/e
siesta: 24 -118187.4889 -118187.4525 -118187.5168 0.0038 -4.6819
Dipole moment in unit cell = 0.0000 0.0000 -4.1807 D
Electric field for dipole correction = 0.000000 0.000000 0.001156 Ry/Bohr/e
siesta: 25 -118187.4899 -118187.4545 -118187.5194 0.0060 -4.6916
Dipole moment in unit cell = 0.0000 0.0000 -4.1903 D
Electric field for dipole correction = 0.000000 0.000000 0.001158 Ry/Bohr/e
siesta: 26 -118187.4895 -118187.4726 -118187.5368 0.0037 -4.6876
Dipole moment in unit cell = 0.0000 0.0000 -4.1874 D
Electric field for dipole correction = 0.000000 0.000000 0.001157 Ry/Bohr/e
siesta: 27 -118187.4893 -118187.4744 -118187.5389 0.0032 -4.6873
Dipole moment in unit cell = 0.0000 0.0000 -4.1626 D
Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 28 -118187.4884 -118187.4887 -118187.5534 0.0028 -4.6883
Dipole moment in unit cell = 0.0000 0.0000 -4.1755 D
Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 29 -118187.4887 -118187.4950 -118187.5606 0.0030 -4.6873
Dipole moment in unit cell = 0.0000 0.0000 -4.1619 D
Electric field for dipole correction = 0.000000 0.000000 0.001150 Ry/Bohr/e
siesta: 30 -118187.4880 -118187.5085 -118187.5736 0.0029 -4.6857
Dipole moment in unit cell = 0.0000 0.0000 -4.1743 D
Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 31 -118187.4883 -118187.5059 -118187.5720 0.0018 -4.6853
Dipole moment in unit cell = 0.0000 0.0000 -4.1538 D
Electric field for dipole correction = 0.000000 0.000000 0.001148 Ry/Bohr/e
siesta: 32 -118187.4873 -118187.5078 -118187.5734 0.0032 -4.6849
Dipole moment in unit cell = 0.0000 0.0000 -4.1694 D
Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: 33 -118187.4880 -118187.5016 -118187.5683 0.0016 -4.6855
Dipole moment in unit cell = 0.0000 0.0000 -4.1710 D
Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: 34 -118187.4881 -118187.5000 -118187.5659 0.0015 -4.6856
Dipole moment in unit cell = 0.0000 0.0000 -4.1742 D
Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 35 -118187.4881 -118187.4936 -118187.5594 0.0010 -4.6852
Dipole moment in unit cell = 0.0000 0.0000 -4.1711 D
Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: 36 -118187.4878 -118187.4929 -118187.5586 0.0014 -4.6846
Dipole moment in unit cell = 0.0000 0.0000 -4.1712 D
Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: 37 -118187.4878 -118187.4930 -118187.5590 0.0014 -4.6847
Dipole moment in unit cell = 0.0000 0.0000 -4.1735 D
Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 38 -118187.4880 -118187.4919 -118187.5579 0.0010 -4.6849
Dipole moment in unit cell = 0.0000 0.0000 -4.1770 D
Electric field for dipole correction = 0.000000 0.000000 0.001155 Ry/Bohr/e
siesta: 39 -118187.4881 -118187.4935 -118187.5594 0.0015 -4.6845
Dipole moment in unit cell = 0.0000 0.0000 -4.1647 D
Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 40 -118187.4874 -118187.4984 -118187.5641 0.0018 -4.6836
Dipole moment in unit cell = 0.0000 0.0000 -4.1730 D
Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: 41 -118187.4879 -118187.4930 -118187.5595 0.0006 -4.6845
Dipole moment in unit cell = 0.0000 0.0000 -4.1719 D
Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: 42 -118187.4878 -118187.4927 -118187.5586 0.0006 -4.6844
Dipole moment in unit cell = 0.0000 0.0000 -4.1725 D
Electric field for dipole correction = 0.000000 0.000000 0.001153 Ry/Bohr/e
siesta: 43 -118187.4880 -118187.4900 -118187.5560 0.0009 -4.6852
Dipole moment in unit cell = 0.0000 0.0000 -4.1659 D
Electric field for dipole correction = 0.000000 0.000000 0.001151 Ry/Bohr/e
siesta: 44 -118187.4877 -118187.4939 -118187.5597 0.0008 -4.6844
Dipole moment in unit cell = 0.0000 0.0000 -4.1691 D
Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: 45 -118187.4879 -118187.4933 -118187.5595 0.0002 -4.6846
Dipole moment in unit cell = 0.0000 0.0000 -4.1692 D
Electric field for dipole correction = 0.000000 0.000000 0.001152 Ry/Bohr/e
siesta: E_KS(eV) = -118187.4935
siesta: Atomic forces (eV/Ang):
1 -0.010956 0.774010 1.406817
2 -0.000707 -0.131864 0.126013
3 0.002290 -0.609874 0.264219
4 0.008089 -1.075070 1.507682
5 -0.004904 -0.215906 0.232946
6 -0.142099 -1.147037 1.433677
7 -0.093235 0.715755 1.354699
8 -0.051676 -0.076016 0.150742
9 0.122472 0.724162 1.380995
10 0.050875 -0.082802 0.160896
11 0.001968 -0.214868 0.225820
12 0.131028 -1.155879 1.427404
13 0.026437 0.112340 -0.162910
14 -0.030104 -0.089177 -0.000975
15 0.015842 -0.019138 -0.714262
16 0.004413 -0.339096 0.011093
17 -0.023524 0.069073 -0.186647
18 0.031105 -0.074682 -0.000456
19 -0.004651 0.024831 0.026779
20 -0.006734 0.116963 -0.293184
21 0.018538 -0.013041 0.030118
22 -0.004904 0.091868 -0.681166
23 -0.012176 -0.017969 0.030448
24 0.004403 0.104480 -0.645163
25 0.000623 0.144193 0.095583
26 0.003794 -0.125120 0.125240
27 0.001938 0.120583 0.116525
28 0.001699 -0.133052 0.146595
29 -0.002444 0.152998 0.111396
30 -0.005659 -0.128570 0.127666
31 0.001594 0.031937 -0.020423
32 0.000031 -0.006127 0.013126
33 -0.005095 0.022023 -0.018024
34 0.013178 -0.006230 -0.138427
35 0.001186 0.018988 -0.019971
36 -0.010194 -0.012009 -0.145944
37 0.013495 0.001331 -0.126404
38 0.018462 0.015152 -0.013843
39 -0.012685 0.003581 -0.124287
40 -0.009162 0.014090 -0.009234
41 -0.001389 -0.013456 -0.147754
42 -0.001320 0.002396 -0.011281
43 -0.004830 -0.026492 -0.046186
44 0.001875 0.089755 -0.149699
45 0.002685 -0.030506 -0.049527
46 0.000603 0.094023 -0.156876
47 0.001061 -0.053282 -0.035776
48 -0.005401 0.032637 -0.198479
49 0.014381 -0.002092 0.354029
50 -0.049617 -0.072879 0.285651
51 -0.019437 -0.006835 0.349630
52 0.048456 -0.067400 0.283967
53 0.005032 0.013090 0.188810
54 0.002085 -0.101092 0.363304
55 -0.016808 0.079790 0.448109
56 -0.003909 -0.017718 0.160393
57 -0.003204 0.177608 0.497566
58 -0.006272 -0.077365 0.345669
59 0.013520 0.075675 0.436977
60 0.006623 -0.016888 0.128673
61 0.003757 0.020978 0.127650
62 0.044396 0.021232 -0.022648
63 0.004298 0.038862 0.083975
64 -0.002123 -0.008421 -0.037967
65 0.000620 0.019522 0.125524
66 -0.035116 0.022898 -0.016589
67 -0.000691 -0.115887 -0.126719
68 -0.021002 0.074694 -0.115154
69 0.005765 -0.115908 -0.175045
70 0.000640 0.035097 -0.040375
71 -0.001360 -0.116483 -0.129755
72 0.023099 0.087006 -0.116888
73 0.001919 0.001376 -0.050863
74 -0.008579 0.009209 -0.000360
75 0.002006 -0.002373 -0.044307
76 0.004631 0.014372 0.013892
77 0.000541 0.000639 -0.051615
78 0.008863 0.007171 -0.006450
79 0.000621 0.022334 0.014761
80 0.004476 -0.018811 0.016826
81 -0.000183 0.024068 0.004695
82 -0.000042 -0.012823 0.006384
83 0.002218 0.021328 0.017764
84 -0.002863 -0.021506 0.023306
85 0.000465 0.029013 0.101263
86 0.001750 0.043323 0.084153
87 -0.003511 0.032665 0.106417
88 -0.007357 0.041130 0.077161
89 0.000923 0.025560 0.106489
90 0.002619 0.041300 0.077647
91 -0.001329 -0.027283 -0.104566
92 -0.003692 -0.006543 -0.104383
93 0.002909 -0.028907 -0.110571
94 0.004487 -0.007475 -0.104062
95 -0.002508 -0.032325 -0.113733
96 -0.001328 -0.000999 -0.104737
97 0.000725 0.024192 0.151962
98 0.001831 0.019654 0.160497
99 -0.000260 0.024826 0.151564
100 0.000073 0.019886 0.159542
101 0.000084 0.023830 0.152643
102 -0.000224 0.019670 0.161241
103 0.001543 -0.014048 0.015812
104 0.001366 -0.020890 0.014364
105 -0.001001 -0.013713 0.015487
106 -0.000713 -0.020431 0.012936
107 -0.000116 -0.012936 0.014950
108 0.000511 -0.019705 0.015622
109 -0.000205 -0.170051 -0.167181
110 0.000002 -0.169381 -0.172668
111 -0.000403 -0.169170 -0.167212
112 -0.000560 -0.169267 -0.171533
113 -0.000452 -0.168545 -0.167991
114 -0.000365 -0.169907 -0.172045
115 -0.000229 0.066789 -0.202474
116 -0.001028 0.072283 -0.203227
117 0.000056 0.066491 -0.201901
118 -0.000464 0.070725 -0.204913
119 -0.000131 0.064321 -0.203605
120 -0.000374 0.071984 -0.203484
121 -0.000090 0.067966 -0.342176
122 -0.000176 0.065928 -0.338629
123 -0.000119 0.068804 -0.336771
124 0.000159 0.066874 -0.335388
125 0.000125 0.067248 -0.350298
126 0.000253 0.064698 -0.350069
127 -0.000020 -0.029848 -0.205462
128 0.000024 -0.030627 -0.207637
129 0.000019 -0.030726 -0.210422
130 -0.000055 -0.031097 -0.209839
131 0.000016 -0.028771 -0.197183
132 -0.000033 -0.029030 -0.196029
133 0.071059 0.604478 -2.100510
134 -0.044198 0.581906 -2.110031
135 -0.025341 0.714991 -1.285384
----------------------------------------
Tot 0.057288 -0.668766 -0.323962
----------------------------------------
Max 2.110031
Res 0.297155 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.110031 constrained
Stress-tensor-Voigt (kbar): -17.58 -18.22 -8.27 0.02 -1.29 -0.02
(Free)E + p*V (eV/cell) -118138.9495
Target enthalpy (eV/cell) -118187.5595
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.614 1.392 0.003 0.201 0.371 0.248 0.035 0.038 0.044
0.054 0.051 0.051 0.070 0.056
134 2.615 1.405 0.003 0.200 0.371 0.246 0.034 0.037 0.042
0.054 0.050 0.050 0.068 0.054
135 2.693 1.553 0.003 0.193 0.348 0.250 0.025 0.029 0.036
0.047 0.050 0.046 0.065 0.048
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.701 1.862 -0.036 1.745 1.725 1.636 -0.096 -0.083 -0.079
0.006 0.005 0.005 0.005 0.007
2 6.768 1.845 -0.028 1.694 1.895 1.633 -0.082 -0.142 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.774 1.843 -0.029 1.664 1.922 1.641 -0.072 -0.142 -0.082
0.006 0.006 0.004 0.006 0.007
4 6.736 1.853 -0.033 1.693 1.748 1.706 -0.089 -0.091 -0.081
0.008 0.006 0.004 0.005 0.006
5 6.770 1.848 -0.030 1.674 1.912 1.635 -0.074 -0.142 -0.081
0.006 0.006 0.004 0.006 0.007
6 6.733 1.844 -0.029 1.716 1.709 1.727 -0.093 -0.083 -0.087
0.008 0.007 0.005 0.005 0.006
7 6.700 1.864 -0.037 1.742 1.736 1.625 -0.095 -0.084 -0.079
0.006 0.005 0.004 0.005 0.007
8 6.764 1.844 -0.028 1.697 1.884 1.636 -0.083 -0.140 -0.074
0.006 0.006 0.004 0.006 0.007
9 6.702 1.863 -0.038 1.742 1.738 1.628 -0.095 -0.084 -0.080
0.006 0.005 0.005 0.005 0.007
10 6.763 1.845 -0.028 1.696 1.883 1.636 -0.083 -0.140 -0.074
0.006 0.006 0.004 0.006 0.007
11 6.770 1.848 -0.030 1.674 1.911 1.635 -0.074 -0.142 -0.081
0.006 0.006 0.004 0.006 0.007
12 6.733 1.843 -0.029 1.714 1.709 1.727 -0.092 -0.083 -0.087
0.008 0.007 0.005 0.005 0.006
25 6.817 1.857 -0.043 1.781 1.744 1.758 -0.107 -0.104 -0.102
0.007 0.008 0.006 0.007 0.006
26 6.794 1.857 -0.039 1.753 1.743 1.752 -0.099 -0.105 -0.100
0.006 0.007 0.006 0.008 0.006
27 6.799 1.857 -0.040 1.775 1.728 1.752 -0.104 -0.102 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.808 1.858 -0.042 1.758 1.757 1.755 -0.101 -0.109 -0.102
0.006 0.008 0.006 0.008 0.007
29 6.818 1.857 -0.043 1.780 1.745 1.758 -0.107 -0.104 -0.102
0.007 0.008 0.006 0.007 0.007
30 6.794 1.857 -0.039 1.753 1.743 1.752 -0.099 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.806 1.859 -0.042 1.758 1.761 1.746 -0.101 -0.109 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.833 1.857 -0.045 1.778 1.748 1.779 -0.108 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
33 6.804 1.859 -0.042 1.754 1.761 1.747 -0.101 -0.109 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.831 1.856 -0.044 1.777 1.754 1.772 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
35 6.804 1.859 -0.042 1.754 1.762 1.747 -0.101 -0.109 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.830 1.856 -0.044 1.777 1.753 1.772 -0.108 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
49 6.824 1.854 -0.042 1.770 1.756 1.767 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.041 1.769 1.753 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.824 1.854 -0.042 1.770 1.756 1.767 -0.105 -0.104 -0.105
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.041 1.769 1.753 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.829 1.854 -0.042 1.771 1.759 1.769 -0.106 -0.104 -0.106
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.041 1.769 1.752 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.817 1.855 -0.042 1.759 1.761 1.762 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 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
57 6.813 1.855 -0.041 1.757 1.757 1.762 -0.101 -0.107 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.822 1.855 -0.042 1.763 1.762 1.764 -0.104 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
59 6.818 1.855 -0.042 1.760 1.761 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 1.762 1.770 -0.106 -0.107 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.830 1.855 -0.043 1.771 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.009 0.007
75 6.830 1.855 -0.043 1.771 1.765 1.766 -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 1.765 1.766 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.771 1.765 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 1.749 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 1.766 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 1.748 1.768 -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 1.749 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 1.773 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 11.179 0.330 0.258 1.975 1.973 1.969 1.981 1.968 0.007
0.008 0.008 0.006 0.006 0.239 0.245 0.206
14 11.166 0.356 0.226 1.958 1.981 1.966 1.978 1.972 0.008
0.006 0.009 0.007 0.009 0.211 0.236 0.243
15 11.189 0.334 0.260 1.974 1.974 1.964 1.982 1.964 0.009
0.008 0.008 0.006 0.007 0.240 0.251 0.210
16 11.157 0.338 0.237 1.960 1.981 1.964 1.973 1.968 0.008
0.006 0.009 0.008 0.009 0.216 0.238 0.241
17 11.178 0.328 0.259 1.975 1.973 1.969 1.981 1.968 0.007
0.008 0.008 0.006 0.006 0.239 0.245 0.206
18 11.167 0.357 0.226 1.958 1.981 1.966 1.978 1.972 0.008
0.006 0.009 0.007 0.009 0.211 0.236 0.243
19 11.146 0.326 0.241 1.951 1.977 1.964 1.976 1.969 0.009
0.008 0.010 0.007 0.010 0.235 0.235 0.228
20 11.146 0.286 0.287 1.974 1.978 1.967 1.974 1.978 0.005
0.006 0.007 0.007 0.005 0.218 0.224 0.229
21 11.151 0.328 0.240 1.952 1.978 1.965 1.975 1.969 0.009
0.007 0.010 0.008 0.010 0.235 0.237 0.229
22 11.142 0.265 0.300 1.972 1.978 1.967 1.974 1.976 0.005
0.006 0.007 0.007 0.006 0.218 0.228 0.233
23 11.151 0.327 0.241 1.952 1.978 1.965 1.975 1.969 0.009
0.007 0.010 0.008 0.010 0.235 0.237 0.229
24 11.143 0.268 0.298 1.972 1.978 1.967 1.974 1.977 0.005
0.006 0.007 0.007 0.006 0.218 0.228 0.233
37 11.181 0.350 0.228 1.977 1.979 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.234
38 11.181 0.366 0.219 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.233 0.224 0.228
39 11.180 0.349 0.228 1.977 1.979 1.974 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.229 0.228 0.234
40 11.181 0.365 0.219 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.228
41 11.169 0.336 0.234 1.976 1.980 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.233
42 11.189 0.371 0.217 1.974 1.979 1.973 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.230
43 11.185 0.365 0.221 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.227 0.225 0.236
44 11.173 0.333 0.238 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.230 0.229
45 11.184 0.364 0.222 1.974 1.979 1.974 1.978 1.976 0.006
0.005 0.007 0.005 0.006 0.227 0.225 0.236
46 11.172 0.332 0.239 1.976 1.979 1.973 1.979 1.975 0.005
0.005 0.006 0.005 0.005 0.233 0.230 0.229
47 11.194 0.379 0.214 1.974 1.979 1.974 1.979 1.977 0.006
0.005 0.007 0.005 0.006 0.228 0.224 0.237
48 11.172 0.341 0.232 1.976 1.980 1.974 1.979 1.974 0.006
0.005 0.006 0.005 0.006 0.232 0.227 0.229
61 11.168 0.328 0.238 1.975 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.228 0.232
62 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.230 0.229 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 0.228 0.233
64 11.164 0.319 0.243 1.976 1.980 1.974 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.230 0.228 0.232
65 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
66 11.167 0.323 0.241 1.976 1.980 1.973 1.980 1.975 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.233
67 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
68 11.174 0.342 0.231 1.976 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
69 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.231 0.229
70 11.172 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
71 11.173 0.341 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.232 0.229 0.228
72 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.229 0.231
85 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.006
0.004 0.005 0.004 0.006 0.231 0.233 0.232
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 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 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.974 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
119 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
120 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 261 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.48410663 0.42841310 0.38108442 2 1 O
0.48439961 0.91171324 0.37628408 2 2 O
0.98433555 0.17239234 0.37643174 2 3 O
0.98432645 0.65903040 0.37765532 2 4 O
0.64927800 0.16650111 0.37627779 2 5 O
0.65013814 0.64925402 0.38072236 2 6 O
0.81065953 0.42842750 0.38225477 2 7 O
0.81693701 0.91784905 0.37500401 2 8 O
0.15813260 0.42826771 0.38185385 2 9 O
0.15172030 0.91792034 0.37524761 2 10 O
0.31946627 0.16659637 0.37630633 2 11 O
0.31823579 0.64901428 0.38069075 2 12 O
0.64841965 0.32216385 0.36473805 3 13 Zn
0.65177349 0.83284309 0.36739401 3 14 Zn
0.98387933 0.32794686 0.36795549 3 15 Zn
0.98445073 0.84302755 0.36541551 3 16 Zn
0.32038509 0.32205541 0.36466090 3 17 Zn
0.31678754 0.83280472 0.36741356 3 18 Zn
0.48445394 0.07784652 0.36580155 3 19 Zn
0.48447914 0.58937543 0.36084988 3 20 Zn
0.15042360 0.08559629 0.36560374 3 21 Zn
0.15334498 0.59114771 0.36167433 3 22 Zn
0.81819286 0.08595671 0.36558547 3 23 Zn
0.81525014 0.59093386 0.36182300 3 24 Zn
0.65101878 0.33133810 0.32368755 2 25 O
0.65106139 0.82684198 0.32385981 2 26 O
0.98432087 0.33670123 0.32595728 2 27 O
0.98441234 0.82834659 0.32269330 2 28 O
0.31774646 0.33122616 0.32359851 2 29 O
0.31761387 0.82693154 0.32389444 2 30 O
0.48439023 0.08003550 0.32231922 2 31 O
0.48438429 0.58086088 0.32111537 2 32 O
0.14966983 0.08248427 0.32211954 2 33 O
0.15218040 0.58043923 0.32226068 2 34 O
0.81907801 0.08258356 0.32209171 2 35 O
0.81653129 0.58042333 0.32233389 2 36 O
0.81803769 0.41172279 0.30907367 3 37 Zn
0.81704373 0.91370034 0.30962285 3 38 Zn
0.15062279 0.41165450 0.30907825 3 39 Zn
0.15167753 0.91367383 0.30959992 3 40 Zn
0.48443483 0.41141591 0.30883085 3 41 Zn
0.48437532 0.91232195 0.30972669 3 42 Zn
0.65097832 0.16209840 0.30876529 3 43 Zn
0.65166732 0.66509218 0.30741205 3 44 Zn
0.31778103 0.16208419 0.30879003 3 45 Zn
0.31713628 0.66527002 0.30744109 3 46 Zn
0.98437996 0.16999145 0.30929534 3 47 Zn
0.98434310 0.66386546 0.30838861 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31871460 0.51112437 0.40888673 1 133 Al
0.64740107 0.51220644 0.40918442 1 134 Al
0.98537583 0.51357663 0.41079892 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -9.6774 D
Electric field for dipole correction = 0.000000 0.000000 0.002675 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118190.9207 -118188.7566 -118188.8226 0.4747 -3.9128
Dipole moment in unit cell = 0.0000 0.0000 36.3136 D
Electric field for dipole correction = 0.000000 0.000000 -0.010037 Ry/Bohr/e
siesta: 2 -118509.4080 -118174.6895 -118174.7113 4.3296 -0.4574
Dipole moment in unit cell = 0.0000 0.0000 -9.0408 D
Electric field for dipole correction = 0.000000 0.000000 0.002499 Ry/Bohr/e
siesta: 3 -118190.4102 -118188.7458 -118188.8927 0.4450 -4.0624
Dipole moment in unit cell = 0.0000 0.0000 -4.6490 D
Electric field for dipole correction = 0.000000 0.000000 0.001285 Ry/Bohr/e
siesta: 4 -118188.6803 -118188.3773 -118188.3966 0.2204 -4.3871
Dipole moment in unit cell = 0.0000 0.0000 -5.2471 D
Electric field for dipole correction = 0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 5 -118188.5589 -118188.4620 -118188.5307 0.1230 -4.4704
Dipole moment in unit cell = 0.0000 0.0000 -5.3323 D
Electric field for dipole correction = 0.000000 0.000000 0.001474 Ry/Bohr/e
siesta: 6 -118188.5475 -118188.4766 -118188.5428 0.1245 -4.4914
Dipole moment in unit cell = 0.0000 0.0000 -5.3778 D
Electric field for dipole correction = 0.000000 0.000000 0.001486 Ry/Bohr/e
siesta: 7 -118188.5533 -118188.4817 -118188.5413 0.1453 -4.4915
Dipole moment in unit cell = 0.0000 0.0000 -4.9081 D
Electric field for dipole correction = 0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 8 -118188.5060 -118188.4536 -118188.5092 0.1668 -4.5987
Dipole moment in unit cell = 0.0000 0.0000 -4.4173 D
Electric field for dipole correction = 0.000000 0.000000 0.001221 Ry/Bohr/e
siesta: 9 -118188.4947 -118188.4169 -118188.4620 0.1653 -4.7018
Dipole moment in unit cell = 0.0000 0.0000 -4.4095 D
Electric field for dipole correction = 0.000000 0.000000 0.001219 Ry/Bohr/e
siesta: 10 -118188.4962 -118188.4132 -118188.4593 0.1654 -4.7067
Dipole moment in unit cell = 0.0000 0.0000 -4.2236 D
Electric field for dipole correction = 0.000000 0.000000 0.001167 Ry/Bohr/e
siesta: 11 -118188.4744 -118188.2786 -118188.3250 0.0914 -4.7402
Dipole moment in unit cell = 0.0000 0.0000 -4.9500 D
Electric field for dipole correction = 0.000000 0.000000 0.001368 Ry/Bohr/e
siesta: 12 -118188.4447 -118188.1702 -118188.2281 0.1018 -4.6294
Dipole moment in unit cell = 0.0000 0.0000 -4.9314 D
Electric field for dipole correction = 0.000000 0.000000 0.001363 Ry/Bohr/e
siesta: 13 -118188.4559 -118188.1212 -118188.1854 0.1341 -4.6221
Dipole moment in unit cell = 0.0000 0.0000 -4.7159 D
Electric field for dipole correction = 0.000000 0.000000 0.001303 Ry/Bohr/e
siesta: 14 -118188.4612 -118188.0995 -118188.1648 0.0973 -4.6410
Dipole moment in unit cell = 0.0000 0.0000 -5.0551 D
Electric field for dipole correction = 0.000000 0.000000 0.001397 Ry/Bohr/e
siesta: 15 -118188.4478 -118188.1044 -118188.1672 0.0361 -4.6430
Dipole moment in unit cell = 0.0000 0.0000 -4.8427 D
Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 16 -118188.4442 -118188.0685 -118188.1304 0.0394 -4.6942
Dipole moment in unit cell = 0.0000 0.0000 -4.6998 D
Electric field for dipole correction = 0.000000 0.000000 0.001299 Ry/Bohr/e
siesta: 17 -118188.4378 -118188.0753 -118188.1343 0.0346 -4.7113
Dipole moment in unit cell = 0.0000 0.0000 -4.8229 D
Electric field for dipole correction = 0.000000 0.000000 0.001333 Ry/Bohr/e
siesta: 18 -118188.4657 -118188.1474 -118188.2079 0.0737 -4.7279
Dipole moment in unit cell = 0.0000 0.0000 -4.6708 D
Electric field for dipole correction = 0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 19 -118188.4349 -118188.1899 -118188.2327 0.0426 -4.7246
Dipole moment in unit cell = 0.0000 0.0000 -4.5725 D
Electric field for dipole correction = 0.000000 0.000000 0.001264 Ry/Bohr/e
siesta: 20 -118188.4265 -118188.1799 -118188.2331 0.0179 -4.7306
Dipole moment in unit cell = 0.0000 0.0000 -4.5511 D
Electric field for dipole correction = 0.000000 0.000000 0.001258 Ry/Bohr/e
siesta: 21 -118188.4261 -118188.1898 -118188.2495 0.0144 -4.7326
Dipole moment in unit cell = 0.0000 0.0000 -4.5138 D
Electric field for dipole correction = 0.000000 0.000000 0.001248 Ry/Bohr/e
siesta: 22 -118188.4220 -118188.2350 -118188.2948 0.0288 -4.7209
Dipole moment in unit cell = 0.0000 0.0000 -4.5832 D
Electric field for dipole correction = 0.000000 0.000000 0.001267 Ry/Bohr/e
siesta: 23 -118188.4254 -118188.2904 -118188.3535 0.0162 -4.7170
Dipole moment in unit cell = 0.0000 0.0000 -4.6205 D
Electric field for dipole correction = 0.000000 0.000000 0.001277 Ry/Bohr/e
siesta: 24 -118188.4273 -118188.3041 -118188.3624 0.0197 -4.7129
Dipole moment in unit cell = 0.0000 0.0000 -4.5929 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 25 -118188.4240 -118188.3207 -118188.3775 0.0091 -4.7087
Dipole moment in unit cell = 0.0000 0.0000 -4.5552 D
Electric field for dipole correction = 0.000000 0.000000 0.001259 Ry/Bohr/e
siesta: 26 -118188.4234 -118188.3542 -118188.4137 0.0076 -4.7073
Dipole moment in unit cell = 0.0000 0.0000 -4.4832 D
Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e
siesta: 27 -118188.4218 -118188.3706 -118188.4306 0.0069 -4.7172
Dipole moment in unit cell = 0.0000 0.0000 -4.4849 D
Electric field for dipole correction = 0.000000 0.000000 0.001240 Ry/Bohr/e
siesta: 28 -118188.4221 -118188.3784 -118188.4397 0.0054 -4.7178
Dipole moment in unit cell = 0.0000 0.0000 -4.4803 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 29 -118188.4222 -118188.3859 -118188.4468 0.0039 -4.7187
Dipole moment in unit cell = 0.0000 0.0000 -4.4835 D
Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e
siesta: 30 -118188.4224 -118188.3888 -118188.4496 0.0037 -4.7184
Dipole moment in unit cell = 0.0000 0.0000 -4.4523 D
Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e
siesta: 31 -118188.4219 -118188.4245 -118188.4851 0.0042 -4.7215
Dipole moment in unit cell = 0.0000 0.0000 -4.4707 D
Electric field for dipole correction = 0.000000 0.000000 0.001236 Ry/Bohr/e
siesta: 32 -118188.4221 -118188.4267 -118188.4879 0.0054 -4.7188
Dipole moment in unit cell = 0.0000 0.0000 -4.4696 D
Electric field for dipole correction = 0.000000 0.000000 0.001235 Ry/Bohr/e
siesta: 33 -118188.4221 -118188.4279 -118188.4888 0.0031 -4.7197
Dipole moment in unit cell = 0.0000 0.0000 -4.4810 D
Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e
siesta: 34 -118188.4222 -118188.4405 -118188.5013 0.0028 -4.7174
Dipole moment in unit cell = 0.0000 0.0000 -4.4782 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 35 -118188.4221 -118188.4411 -118188.5017 0.0027 -4.7186
Dipole moment in unit cell = 0.0000 0.0000 -4.4774 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 36 -118188.4222 -118188.4396 -118188.5003 0.0020 -4.7191
Dipole moment in unit cell = 0.0000 0.0000 -4.4804 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 37 -118188.4221 -118188.4352 -118188.4959 0.0015 -4.7193
Dipole moment in unit cell = 0.0000 0.0000 -4.4799 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 38 -118188.4220 -118188.4337 -118188.4944 0.0016 -4.7195
Dipole moment in unit cell = 0.0000 0.0000 -4.4813 D
Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e
siesta: 39 -118188.4221 -118188.4334 -118188.4942 0.0016 -4.7195
Dipole moment in unit cell = 0.0000 0.0000 -4.4818 D
Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e
siesta: 40 -118188.4221 -118188.4370 -118188.4977 0.0017 -4.7191
Dipole moment in unit cell = 0.0000 0.0000 -4.4750 D
Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e
siesta: 41 -118188.4220 -118188.4444 -118188.5052 0.0018 -4.7197
Dipole moment in unit cell = 0.0000 0.0000 -4.4788 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 42 -118188.4220 -118188.4447 -118188.5055 0.0019 -4.7192
Dipole moment in unit cell = 0.0000 0.0000 -4.4784 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 43 -118188.4218 -118188.4474 -118188.5082 0.0011 -4.7179
Dipole moment in unit cell = 0.0000 0.0000 -4.4809 D
Electric field for dipole correction = 0.000000 0.000000 0.001239 Ry/Bohr/e
siesta: 44 -118188.4218 -118188.4457 -118188.5066 0.0009 -4.7176
Dipole moment in unit cell = 0.0000 0.0000 -4.4799 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 45 -118188.4218 -118188.4372 -118188.4981 0.0005 -4.7179
Dipole moment in unit cell = 0.0000 0.0000 -4.4798 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 46 -118188.4219 -118188.4353 -118188.4961 0.0007 -4.7181
Dipole moment in unit cell = 0.0000 0.0000 -4.4800 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 47 -118188.4219 -118188.4340 -118188.4948 0.0007 -4.7181
Dipole moment in unit cell = 0.0000 0.0000 -4.4794 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 48 -118188.4219 -118188.4303 -118188.4911 0.0006 -4.7180
Dipole moment in unit cell = 0.0000 0.0000 -4.4793 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 49 -118188.4218 -118188.4297 -118188.4906 0.0006 -4.7178
Dipole moment in unit cell = 0.0000 0.0000 -4.4781 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 50 -118188.4219 -118188.4297 -118188.4906 0.0006 -4.7177
Dipole moment in unit cell = 0.0000 0.0000 -4.4780 D
Electric field for dipole correction = 0.000000 0.000000 0.001238 Ry/Bohr/e
siesta: 51 -118188.4218 -118188.4277 -118188.4886 0.0004 -4.7175
Dipole moment in unit cell = 0.0000 0.0000 -4.4771 D
Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e
siesta: E_KS(eV) = -118188.4276
siesta: Atomic forces (eV/Ang):
1 -0.004559 0.565263 1.203928
2 -0.023676 -0.107067 0.178265
3 0.010883 -1.976817 0.506134
4 0.013614 -0.860854 1.368205
5 -0.015402 -0.907298 0.381479
6 -0.265870 -0.645097 1.309865
7 -0.153177 0.649404 1.253645
8 -0.111184 0.042930 0.226214
9 0.197945 0.648197 1.313990
10 0.121857 0.003686 0.242851
11 0.006595 -0.948128 0.365690
12 0.284813 -0.658625 1.312022
13 0.175701 0.704154 0.112968
14 -0.044465 -0.251106 0.088937
15 0.041216 1.736894 -0.556059
16 0.002455 -0.671845 0.167559
17 -0.177771 0.685185 0.052070
18 0.060003 -0.230025 0.101537
19 -0.024702 0.138756 0.127545
20 -0.028820 0.013160 0.132097
21 0.060273 0.111468 0.143500
22 -0.552256 -0.074691 0.054865
23 -0.030994 0.058584 0.140212
24 0.526414 -0.112865 0.009168
25 -0.031448 0.125039 -0.157153
26 0.018981 -0.124776 0.099510
27 -0.005093 0.099671 -0.260641
28 0.000427 -0.078730 0.109817
29 0.036181 0.135110 -0.140770
30 -0.018889 -0.120651 0.104791
31 0.002666 0.061100 -0.003374
32 -0.001953 -0.014497 -0.279778
33 -0.012953 0.034810 0.004067
34 0.030540 -0.032349 -0.856389
35 0.010085 0.034654 0.006282
36 -0.027370 -0.032761 -0.821254
37 0.048168 0.026156 -0.042481
38 0.008636 -0.059449 -0.018078
39 -0.035474 0.035548 -0.048057
40 -0.007740 -0.054629 -0.020294
41 -0.007644 -0.006329 -0.116315
42 -0.000130 -0.080457 -0.024871
43 -0.009361 0.069910 -0.045481
44 0.016783 0.105374 -0.157152
45 0.004526 0.052765 -0.084953
46 -0.015061 0.094898 -0.168674
47 0.003724 0.041346 -0.078005
48 -0.003411 -0.018444 -0.237139
49 0.016606 0.011901 0.386334
50 -0.048194 -0.084937 0.303952
51 -0.022167 0.008312 0.385155
52 0.047013 -0.079870 0.303963
53 0.005451 0.024237 0.223435
54 0.002037 -0.113133 0.380553
55 -0.015281 0.108235 0.471381
56 -0.000505 -0.046219 0.185078
57 -0.003902 0.206126 0.521761
58 -0.006061 -0.106986 0.376344
59 0.012621 0.104049 0.465650
60 0.003089 -0.045466 0.152738
61 0.003455 0.015178 0.110345
62 0.040715 0.033179 -0.078405
63 0.002694 0.031724 0.069208
64 -0.001875 0.000614 -0.088970
65 0.002549 0.014345 0.109573
66 -0.031595 0.033920 -0.072630
67 0.003069 -0.151277 -0.173581
68 -0.018999 0.103534 -0.137019
69 0.006524 -0.152759 -0.223073
70 0.000896 0.066278 -0.065125
71 -0.005891 -0.150668 -0.177699
72 0.020839 0.115200 -0.138403
73 0.002034 0.004065 -0.042360
74 -0.008074 0.003725 0.026918
75 0.002195 0.000491 -0.036843
76 0.004662 0.009350 0.039440
77 0.000190 0.003220 -0.043553
78 0.008357 0.001871 0.020693
79 0.000066 0.029546 0.038723
80 0.004050 -0.025534 0.026790
81 -0.000293 0.031300 0.029812
82 -0.000130 -0.019849 0.017689
83 0.002898 0.028301 0.042225
84 -0.002407 -0.028159 0.033264
85 0.000622 0.020442 0.095392
86 0.001800 0.052522 0.070648
87 -0.003312 0.024267 0.101034
88 -0.006919 0.050514 0.064637
89 0.000585 0.017061 0.100692
90 0.002141 0.050706 0.065145
91 -0.001020 -0.027781 -0.119297
92 -0.003294 -0.005947 -0.107594
93 0.002760 -0.029375 -0.125442
94 0.004113 -0.007023 -0.107365
95 -0.002662 -0.032456 -0.127729
96 -0.001351 -0.000301 -0.107453
97 0.000663 0.026276 0.153853
98 0.001737 0.017622 0.164451
99 -0.000290 0.026965 0.153654
100 0.000031 0.017951 0.163655
101 0.000163 0.025927 0.154583
102 -0.000099 0.017650 0.165237
103 0.001592 -0.014457 0.021001
104 0.001454 -0.021414 0.014803
105 -0.000959 -0.014135 0.020555
106 -0.000714 -0.020987 0.013207
107 -0.000202 -0.013340 0.020097
108 0.000403 -0.020244 0.016052
109 -0.000229 -0.170378 -0.166986
110 -0.000009 -0.168230 -0.174625
111 -0.000322 -0.169453 -0.167077
112 -0.000517 -0.168085 -0.173586
113 -0.000514 -0.168822 -0.167886
114 -0.000394 -0.168710 -0.174115
115 -0.000209 0.064960 -0.203740
116 -0.001010 0.073338 -0.203211
117 0.000012 0.064623 -0.203116
118 -0.000522 0.071785 -0.204811
119 -0.000109 0.062445 -0.204781
120 -0.000333 0.073047 -0.203373
121 -0.000069 0.068416 -0.342249
122 -0.000161 0.065422 -0.338416
123 -0.000107 0.069256 -0.336834
124 0.000173 0.066400 -0.335156
125 0.000082 0.067720 -0.350350
126 0.000245 0.064205 -0.349829
127 -0.000019 -0.029755 -0.205422
128 0.000024 -0.030642 -0.207632
129 0.000022 -0.030628 -0.210379
130 -0.000054 -0.031103 -0.209829
131 0.000013 -0.028674 -0.197140
132 -0.000034 -0.029038 -0.196020
133 0.109891 0.435971 -2.301869
134 -0.122990 0.407287 -2.289534
135 0.005481 0.756086 -1.742871
----------------------------------------
Tot 0.085300 -0.451699 -0.553365
----------------------------------------
Max 2.301869
Res 0.335047 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.301869 constrained
Stress-tensor-Voigt (kbar): -16.67 -18.39 -9.53 0.03 -0.85 -0.02
(Free)E + p*V (eV/cell) -118139.3140
Target enthalpy (eV/cell) -118188.4885
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.554 1.268 0.005 0.208 0.378 0.251 0.044 0.042 0.051
0.062 0.051 0.058 0.073 0.061
134 2.559 1.286 0.005 0.207 0.382 0.248 0.043 0.040 0.049
0.061 0.051 0.057 0.070 0.060
135 2.667 1.495 0.003 0.200 0.379 0.238 0.028 0.028 0.036
0.050 0.050 0.049 0.061 0.050
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.691 1.857 -0.033 1.751 1.718 1.628 -0.098 -0.082 -0.076
0.006 0.005 0.005 0.004 0.006
2 6.777 1.844 -0.029 1.692 1.908 1.634 -0.082 -0.144 -0.074
0.006 0.006 0.004 0.006 0.006
3 6.786 1.842 -0.030 1.658 1.929 1.651 -0.066 -0.143 -0.086
0.006 0.006 0.004 0.006 0.008
4 6.721 1.849 -0.029 1.709 1.717 1.701 -0.091 -0.084 -0.080
0.007 0.006 0.004 0.005 0.006
5 6.778 1.847 -0.031 1.667 1.918 1.643 -0.070 -0.142 -0.084
0.006 0.006 0.004 0.006 0.007
6 6.736 1.837 -0.027 1.740 1.690 1.732 -0.099 -0.079 -0.087
0.008 0.007 0.005 0.004 0.006
7 6.677 1.859 -0.031 1.748 1.703 1.619 -0.095 -0.078 -0.074
0.006 0.005 0.004 0.004 0.006
8 6.773 1.843 -0.029 1.697 1.895 1.637 -0.084 -0.142 -0.073
0.007 0.006 0.004 0.006 0.007
9 6.680 1.858 -0.032 1.749 1.708 1.621 -0.095 -0.079 -0.075
0.006 0.005 0.004 0.005 0.006
10 6.773 1.844 -0.029 1.696 1.895 1.636 -0.084 -0.142 -0.073
0.007 0.006 0.004 0.006 0.006
11 6.777 1.847 -0.030 1.667 1.916 1.643 -0.070 -0.142 -0.084
0.006 0.006 0.004 0.006 0.007
12 6.735 1.837 -0.027 1.739 1.689 1.732 -0.098 -0.079 -0.087
0.008 0.007 0.005 0.004 0.006
25 6.819 1.857 -0.044 1.788 1.739 1.759 -0.109 -0.102 -0.103
0.007 0.008 0.006 0.007 0.006
26 6.796 1.857 -0.040 1.752 1.745 1.754 -0.099 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
27 6.804 1.857 -0.041 1.784 1.725 1.756 -0.106 -0.101 -0.101
0.006 0.007 0.006 0.007 0.006
28 6.811 1.858 -0.042 1.757 1.760 1.756 -0.101 -0.109 -0.103
0.006 0.008 0.006 0.008 0.007
29 6.820 1.857 -0.044 1.787 1.741 1.759 -0.109 -0.102 -0.103
0.007 0.008 0.006 0.008 0.006
30 6.796 1.857 -0.040 1.752 1.745 1.754 -0.099 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
31 6.811 1.858 -0.043 1.757 1.770 1.744 -0.102 -0.111 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.835 1.857 -0.046 1.783 1.741 1.781 -0.110 -0.099 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.809 1.858 -0.042 1.753 1.771 1.746 -0.101 -0.110 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.838 1.856 -0.046 1.786 1.746 1.779 -0.111 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.809 1.858 -0.042 1.753 1.772 1.746 -0.101 -0.111 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.836 1.856 -0.046 1.785 1.745 1.779 -0.110 -0.099 -0.109
0.007 0.008 0.006 0.008 0.007
49 6.826 1.854 -0.042 1.773 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
50 6.820 1.855 -0.042 1.769 1.755 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.826 1.854 -0.042 1.772 1.753 1.769 -0.106 -0.103 -0.106
0.007 0.008 0.006 0.008 0.007
52 6.821 1.855 -0.042 1.769 1.755 1.762 -0.105 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.830 1.854 -0.043 1.773 1.757 1.770 -0.106 -0.104 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.769 1.754 1.762 -0.104 -0.104 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.818 1.855 -0.042 1.759 1.762 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.830 1.855 -0.043 1.771 1.760 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.814 1.855 -0.041 1.757 1.758 1.763 -0.102 -0.107 -0.102
0.006 0.008 0.006 0.008 0.007
58 6.823 1.855 -0.042 1.766 1.761 1.764 -0.105 -0.107 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.818 1.855 -0.042 1.759 1.762 1.763 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.830 1.855 -0.043 1.771 1.760 1.770 -0.106 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.107 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.831 1.855 -0.043 1.771 1.765 1.767 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.831 1.855 -0.043 1.772 1.764 1.768 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.818 1.855 -0.041 1.767 1.748 1.768 -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 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
81 6.818 1.855 -0.042 1.767 1.748 1.768 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.817 1.855 -0.041 1.765 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
83 6.818 1.855 -0.042 1.767 1.748 1.768 -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 1.748 1.768 -0.104 -0.102 -0.105
0.007 0.008 0.005 0.007 0.006
97 6.855 1.867 -0.055 1.788 1.773 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 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
99 6.855 1.867 -0.055 1.788 1.773 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 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
101 6.855 1.867 -0.055 1.788 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 1.788 1.772 1.786 -0.115 -0.111 -0.113
0.007 0.007 0.007 0.009 0.007
103 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
106 6.784 1.864 -0.043 1.736 1.731 1.759 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
107 6.784 1.864 -0.043 1.736 1.731 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 11.190 0.338 0.261 1.976 1.972 1.969 1.982 1.966 0.007
0.008 0.008 0.006 0.006 0.240 0.244 0.206
14 11.174 0.364 0.225 1.959 1.982 1.968 1.978 1.973 0.007
0.005 0.009 0.007 0.008 0.207 0.236 0.246
15 11.189 0.332 0.264 1.974 1.973 1.967 1.982 1.962 0.008
0.008 0.008 0.006 0.007 0.239 0.250 0.209
16 11.166 0.349 0.234 1.961 1.982 1.966 1.972 1.969 0.008
0.005 0.009 0.008 0.009 0.214 0.237 0.242
17 11.188 0.335 0.262 1.976 1.972 1.969 1.982 1.966 0.007
0.008 0.008 0.006 0.006 0.240 0.244 0.207
18 11.175 0.365 0.224 1.959 1.982 1.969 1.978 1.973 0.007
0.005 0.009 0.007 0.008 0.207 0.236 0.246
19 11.153 0.329 0.239 1.953 1.978 1.968 1.977 1.971 0.009
0.007 0.009 0.007 0.009 0.235 0.234 0.228
20 11.142 0.291 0.289 1.975 1.978 1.965 1.974 1.978 0.004
0.006 0.007 0.007 0.005 0.217 0.219 0.226
21 11.157 0.330 0.238 1.955 1.978 1.969 1.976 1.970 0.009
0.007 0.009 0.007 0.009 0.235 0.235 0.229
22 11.137 0.274 0.297 1.974 1.978 1.965 1.973 1.977 0.005
0.006 0.007 0.007 0.005 0.216 0.221 0.232
23 11.156 0.329 0.239 1.955 1.978 1.969 1.976 1.970 0.009
0.007 0.009 0.007 0.009 0.235 0.235 0.229
24 11.139 0.277 0.295 1.974 1.978 1.965 1.973 1.977 0.005
0.006 0.007 0.007 0.005 0.216 0.222 0.232
37 11.181 0.351 0.228 1.978 1.979 1.974 1.978 1.976 0.005
0.005 0.007 0.005 0.005 0.228 0.229 0.233
38 11.184 0.370 0.217 1.974 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.233 0.225 0.228
39 11.180 0.350 0.228 1.978 1.979 1.974 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.228 0.233
40 11.184 0.370 0.217 1.974 1.980 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.225 0.228
41 11.171 0.338 0.234 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.227 0.229 0.232
42 11.191 0.375 0.215 1.974 1.979 1.974 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.229
43 11.188 0.367 0.220 1.974 1.980 1.975 1.978 1.977 0.005
0.005 0.007 0.005 0.006 0.226 0.225 0.237
44 11.176 0.332 0.239 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.231 0.228
45 11.188 0.367 0.220 1.974 1.980 1.975 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.226 0.225 0.237
46 11.175 0.331 0.240 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.234 0.232 0.228
47 11.198 0.382 0.213 1.974 1.979 1.975 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.227 0.225 0.237
48 11.172 0.340 0.233 1.977 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.006 0.232 0.228 0.227
61 11.168 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.228 0.232
62 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 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 0.004 0.005 0.231 0.229 0.233
64 11.164 0.319 0.243 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
65 11.168 0.329 0.237 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.231 0.228 0.232
66 11.167 0.322 0.242 1.976 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.233
67 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.227
68 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
69 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.228
70 11.172 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.230 0.228 0.231
71 11.173 0.340 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.230 0.227
72 11.175 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.230 0.231
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 0.231
87 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
90 11.170 0.320 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 0.372 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
92 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
93 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
94 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.228 0.228
95 11.183 0.371 0.213 1.977 1.978 1.975 1.978 1.977 0.005
0.005 0.008 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.213 1.977 1.978 1.975 1.977 1.977 0.005
0.005 0.008 0.006 0.005 0.228 0.229 0.228
109 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
110 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
111 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
112 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
113 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
114 11.172 0.403 0.197 1.975 1.979 1.977 1.981 1.975 0.007
0.005 0.002 0.003 0.007 0.224 0.201 0.237
115 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
116 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
117 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.201 0.221
118 11.168 0.442 0.155 1.980 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 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
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 268 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.48400061 0.43387877 0.38277915 2 1 O
0.48452261 0.91108417 0.37635014 2 2 O
0.98429094 0.17447961 0.37661695 2 3 O
0.98429455 0.65076722 0.37961118 2 4 O
0.64939159 0.16833775 0.37642845 2 5 O
0.65040357 0.64037930 0.38231064 2 6 O
0.81105437 0.43326893 0.38411888 2 7 O
0.81694769 0.91696809 0.37507913 2 8 O
0.15830737 0.43320945 0.38376304 2 9 O
0.15165290 0.91720755 0.37532466 2 10 O
0.31939092 0.16864973 0.37646301 2 11 O
0.31775333 0.64013218 0.38227259 2 12 O
0.64623421 0.31669358 0.36396385 3 13 Zn
0.65176403 0.83559262 0.36720892 3 14 Zn
0.98376239 0.31931568 0.36643422 3 15 Zn
0.98446803 0.84776828 0.36516504 3 16 Zn
0.32239797 0.31669259 0.36391454 3 17 Zn
0.31672507 0.83554333 0.36721904 3 18 Zn
0.48456811 0.07729388 0.36573018 3 19 Zn
0.48459449 0.59072462 0.36011277 3 20 Zn
0.15030459 0.08474422 0.36551530 3 21 Zn
0.15684480 0.59433545 0.36006328 3 22 Zn
0.81816294 0.08539805 0.36550729 3 23 Zn
0.81179286 0.59421905 0.36022782 3 24 Zn
0.65129236 0.33228151 0.32402678 2 25 O
0.65099529 0.82622403 0.32400643 2 26 O
0.98437277 0.33751390 0.32637625 2 27 O
0.98443258 0.82744748 0.32286864 2 28 O
0.31742354 0.33221168 0.32395544 2 29 O
0.31765780 0.82624233 0.32403959 2 30 O
0.48439889 0.08007352 0.32227192 2 31 O
0.48439614 0.58087019 0.32138419 2 32 O
0.14967255 0.08256763 0.32207712 2 33 O
0.15205247 0.58034680 0.32270283 2 34 O
0.81903739 0.08263252 0.32204337 2 35 O
0.81667255 0.58027698 0.32273862 2 36 O
0.81791025 0.41147412 0.30881780 3 37 Zn
0.81718172 0.91415391 0.30961061 3 38 Zn
0.15071154 0.41141367 0.30883897 3 39 Zn
0.15155353 0.91411103 0.30959516 3 40 Zn
0.48444975 0.41126708 0.30864795 3 41 Zn
0.48436134 0.91278900 0.30973450 3 42 Zn
0.65101414 0.16144539 0.30873949 3 43 Zn
0.65155028 0.66549478 0.30726583 3 44 Zn
0.31778265 0.16152068 0.30880835 3 45 Zn
0.31725993 0.66570481 0.30728972 3 46 Zn
0.98434244 0.16920306 0.30928814 3 47 Zn
0.98436000 0.66443148 0.30819660 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31954349 0.51439417 0.40688341 1 133 Al
0.64681098 0.51532571 0.40714099 1 134 Al
0.98521470 0.51707232 0.41001636 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -11.2699 D
Electric field for dipole correction = 0.000000 0.000000 0.003115 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118192.9662 -118189.8564 -118189.9173 0.6692 -3.4661
Dipole moment in unit cell = 0.0000 0.0000 85.4616 D
Electric field for dipole correction = 0.000000 0.000000 -0.023622 Ry/Bohr/e
siesta: 2 -120001.6727 -118145.3685 -118145.3763 32.7190 3.7845
Dipole moment in unit cell = 0.0000 0.0000 -10.2900 D
Electric field for dipole correction = 0.000000 0.000000 0.002844 Ry/Bohr/e
siesta: 3 -118192.1612 -118189.8845 -118190.0713 0.5902 -3.4749
Dipole moment in unit cell = 0.0000 0.0000 -6.6850 D
Electric field for dipole correction = 0.000000 0.000000 0.001848 Ry/Bohr/e
siesta: 4 -118190.3588 -118189.9059 -118189.9140 0.3773 -4.0448
Dipole moment in unit cell = 0.0000 0.0000 -5.5483 D
Electric field for dipole correction = 0.000000 0.000000 0.001534 Ry/Bohr/e
siesta: 5 -118189.9390 -118189.8816 -118189.9010 0.3449 -4.2983
Dipole moment in unit cell = 0.0000 0.0000 -2.5428 D
Electric field for dipole correction = 0.000000 0.000000 0.000703 Ry/Bohr/e
siesta: 6 -118189.3540 -118189.6971 -118189.7165 0.1642 -4.6040
Dipole moment in unit cell = 0.0000 0.0000 -2.8855 D
Electric field for dipole correction = 0.000000 0.000000 0.000798 Ry/Bohr/e
siesta: 7 -118189.2398 -118189.6988 -118189.7309 0.1814 -4.6321
Dipole moment in unit cell = 0.0000 0.0000 -3.2785 D
Electric field for dipole correction = 0.000000 0.000000 0.000906 Ry/Bohr/e
siesta: 8 -118189.0834 -118189.6559 -118189.6932 0.1867 -4.6531
Dipole moment in unit cell = 0.0000 0.0000 -5.1780 D
Electric field for dipole correction = 0.000000 0.000000 0.001431 Ry/Bohr/e
siesta: 9 -118189.0573 -118189.4309 -118189.4600 0.1308 -4.2610
Dipole moment in unit cell = 0.0000 0.0000 -5.4877 D
Electric field for dipole correction = 0.000000 0.000000 0.001517 Ry/Bohr/e
siesta: 10 -118188.9619 -118189.5018 -118189.5464 0.1216 -4.3236
Dipole moment in unit cell = 0.0000 0.0000 -5.5562 D
Electric field for dipole correction = 0.000000 0.000000 0.001536 Ry/Bohr/e
siesta: 11 -118188.9632 -118189.4995 -118189.5350 0.1229 -4.3151
Dipole moment in unit cell = 0.0000 0.0000 -6.6333 D
Electric field for dipole correction = 0.000000 0.000000 0.001833 Ry/Bohr/e
siesta: 12 -118189.0008 -118189.3753 -118189.4097 0.1216 -4.1796
Dipole moment in unit cell = 0.0000 0.0000 -6.8802 D
Electric field for dipole correction = 0.000000 0.000000 0.001902 Ry/Bohr/e
siesta: 13 -118189.0215 -118188.9777 -118188.9987 0.1347 -4.2685
Dipole moment in unit cell = 0.0000 0.0000 -5.7070 D
Electric field for dipole correction = 0.000000 0.000000 0.001577 Ry/Bohr/e
siesta: 14 -118188.9816 -118188.8563 -118188.8728 0.1252 -4.4954
Dipole moment in unit cell = 0.0000 0.0000 -5.4822 D
Electric field for dipole correction = 0.000000 0.000000 0.001515 Ry/Bohr/e
siesta: 15 -118188.9611 -118188.8419 -118188.8633 0.1111 -4.5193
Dipole moment in unit cell = 0.0000 0.0000 -5.3250 D
Electric field for dipole correction = 0.000000 0.000000 0.001472 Ry/Bohr/e
siesta: 16 -118188.9088 -118188.7787 -118188.7987 0.0602 -4.5022
Dipole moment in unit cell = 0.0000 0.0000 -5.4058 D
Electric field for dipole correction = 0.000000 0.000000 0.001494 Ry/Bohr/e
siesta: 17 -118188.9037 -118188.7503 -118188.7687 0.0381 -4.4803
Dipole moment in unit cell = 0.0000 0.0000 -5.3532 D
Electric field for dipole correction = 0.000000 0.000000 0.001480 Ry/Bohr/e
siesta: 18 -118188.9034 -118188.8094 -118188.8291 0.0590 -4.5139
Dipole moment in unit cell = 0.0000 0.0000 -5.2409 D
Electric field for dipole correction = 0.000000 0.000000 0.001449 Ry/Bohr/e
siesta: 19 -118188.8976 -118188.8296 -118188.8477 0.0611 -4.5292
Dipole moment in unit cell = 0.0000 0.0000 -5.0853 D
Electric field for dipole correction = 0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: 20 -118188.8777 -118188.8173 -118188.8369 0.0308 -4.5042
Dipole moment in unit cell = 0.0000 0.0000 -5.0654 D
Electric field for dipole correction = 0.000000 0.000000 0.001400 Ry/Bohr/e
siesta: 21 -118188.8766 -118188.8195 -118188.8474 0.0292 -4.5054
Dipole moment in unit cell = 0.0000 0.0000 -4.8833 D
Electric field for dipole correction = 0.000000 0.000000 0.001350 Ry/Bohr/e
siesta: 22 -118188.8726 -118188.8786 -118188.9071 0.0145 -4.5210
Dipole moment in unit cell = 0.0000 0.0000 -4.8977 D
Electric field for dipole correction = 0.000000 0.000000 0.001354 Ry/Bohr/e
siesta: 23 -118188.8727 -118188.8759 -118188.9045 0.0120 -4.5176
Dipole moment in unit cell = 0.0000 0.0000 -4.8925 D
Electric field for dipole correction = 0.000000 0.000000 0.001352 Ry/Bohr/e
siesta: 24 -118188.8746 -118188.8747 -118188.9035 0.0213 -4.5245
Dipole moment in unit cell = 0.0000 0.0000 -4.8902 D
Electric field for dipole correction = 0.000000 0.000000 0.001352 Ry/Bohr/e
siesta: 25 -118188.8749 -118188.8752 -118188.9021 0.0251 -4.5271
Dipole moment in unit cell = 0.0000 0.0000 -4.7265 D
Electric field for dipole correction = 0.000000 0.000000 0.001306 Ry/Bohr/e
siesta: 26 -118188.8656 -118188.9376 -118188.9641 0.0183 -4.5352
Dipole moment in unit cell = 0.0000 0.0000 -4.7342 D
Electric field for dipole correction = 0.000000 0.000000 0.001309 Ry/Bohr/e
siesta: 27 -118188.8670 -118188.9384 -118188.9721 0.0097 -4.5349
Dipole moment in unit cell = 0.0000 0.0000 -4.5104 D
Electric field for dipole correction = 0.000000 0.000000 0.001247 Ry/Bohr/e
siesta: 28 -118188.8623 -118188.9618 -118188.9941 0.0224 -4.5695
Dipole moment in unit cell = 0.0000 0.0000 -4.4367 D
Electric field for dipole correction = 0.000000 0.000000 0.001226 Ry/Bohr/e
siesta: 29 -118188.8618 -118188.9738 -118189.0091 0.0214 -4.5773
Dipole moment in unit cell = 0.0000 0.0000 -4.5285 D
Electric field for dipole correction = 0.000000 0.000000 0.001252 Ry/Bohr/e
siesta: 30 -118188.8686 -118188.9720 -118189.0081 0.0230 -4.5799
Dipole moment in unit cell = 0.0000 0.0000 -4.3946 D
Electric field for dipole correction = 0.000000 0.000000 0.001215 Ry/Bohr/e
siesta: 31 -118188.8622 -118188.9906 -118189.0197 0.0144 -4.5848
Dipole moment in unit cell = 0.0000 0.0000 -4.4269 D
Electric field for dipole correction = 0.000000 0.000000 0.001224 Ry/Bohr/e
siesta: 32 -118188.8666 -118188.9993 -118189.0347 0.0210 -4.5912
Dipole moment in unit cell = 0.0000 0.0000 -4.3177 D
Electric field for dipole correction = 0.000000 0.000000 0.001193 Ry/Bohr/e
siesta: 33 -118188.8625 -118188.9942 -118189.0244 0.0044 -4.6030
Dipole moment in unit cell = 0.0000 0.0000 -4.3768 D
Electric field for dipole correction = 0.000000 0.000000 0.001210 Ry/Bohr/e
siesta: 34 -118188.8632 -118188.9821 -118189.0162 0.0061 -4.5958
Dipole moment in unit cell = 0.0000 0.0000 -4.3192 D
Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e
siesta: 35 -118188.8626 -118188.9790 -118189.0122 0.0034 -4.6044
Dipole moment in unit cell = 0.0000 0.0000 -4.2781 D
Electric field for dipole correction = 0.000000 0.000000 0.001182 Ry/Bohr/e
siesta: 36 -118188.8640 -118188.9385 -118188.9724 0.0053 -4.6175
Dipole moment in unit cell = 0.0000 0.0000 -4.2812 D
Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e
siesta: 37 -118188.8625 -118188.9370 -118188.9698 0.0026 -4.6146
Dipole moment in unit cell = 0.0000 0.0000 -4.2802 D
Electric field for dipole correction = 0.000000 0.000000 0.001183 Ry/Bohr/e
siesta: 38 -118188.8621 -118188.9394 -118188.9735 0.0046 -4.6138
Dipole moment in unit cell = 0.0000 0.0000 -4.2416 D
Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e
siesta: 39 -118188.8629 -118188.9038 -118188.9383 0.0023 -4.6201
Dipole moment in unit cell = 0.0000 0.0000 -4.2536 D
Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e
siesta: 40 -118188.8624 -118188.9059 -118188.9397 0.0014 -4.6169
Dipole moment in unit cell = 0.0000 0.0000 -4.1864 D
Electric field for dipole correction = 0.000000 0.000000 0.001157 Ry/Bohr/e
siesta: 41 -118188.8614 -118188.8919 -118188.9261 0.0038 -4.6254
Dipole moment in unit cell = 0.0000 0.0000 -4.2398 D
Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e
siesta: 42 -118188.8620 -118188.8821 -118188.9177 0.0013 -4.6176
Dipole moment in unit cell = 0.0000 0.0000 -4.2497 D
Electric field for dipole correction = 0.000000 0.000000 0.001175 Ry/Bohr/e
siesta: 43 -118188.8621 -118188.8817 -118188.9164 0.0012 -4.6163
Dipole moment in unit cell = 0.0000 0.0000 -4.2122 D
Electric field for dipole correction = 0.000000 0.000000 0.001164 Ry/Bohr/e
siesta: 44 -118188.8618 -118188.8759 -118188.9104 0.0008 -4.6223
Dipole moment in unit cell = 0.0000 0.0000 -4.2376 D
Electric field for dipole correction = 0.000000 0.000000 0.001171 Ry/Bohr/e
siesta: 45 -118188.8622 -118188.8673 -118188.9023 0.0009 -4.6185
Dipole moment in unit cell = 0.0000 0.0000 -4.2420 D
Electric field for dipole correction = 0.000000 0.000000 0.001173 Ry/Bohr/e
siesta: 46 -118188.8622 -118188.8665 -118188.9011 0.0008 -4.6178
Dipole moment in unit cell = 0.0000 0.0000 -4.2362 D
Electric field for dipole correction = 0.000000 0.000000 0.001171 Ry/Bohr/e
siesta: 47 -118188.8621 -118188.8634 -118188.8979 0.0007 -4.6187
Dipole moment in unit cell = 0.0000 0.0000 -4.2414 D
Electric field for dipole correction = 0.000000 0.000000 0.001172 Ry/Bohr/e
siesta: 48 -118188.8621 -118188.8626 -118188.8973 0.0005 -4.6180
Dipole moment in unit cell = 0.0000 0.0000 -4.2559 D
Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e
siesta: E_KS(eV) = -118188.8624
siesta: Atomic forces (eV/Ang):
1 0.013883 0.268763 1.142442
2 -0.064278 -0.132691 0.270856
3 0.030229 -4.780099 1.378652
4 0.024600 -0.891931 1.094083
5 0.002900 -2.190597 0.807335
6 -0.395980 0.423536 0.632740
7 -0.190296 0.573474 1.220027
8 -0.199486 0.158702 0.348620
9 0.220764 0.529351 1.264590
10 0.228803 0.069810 0.375369
11 -0.019001 -2.304057 0.792385
12 0.449696 0.426660 0.627027
13 0.144933 2.407727 0.125552
14 -0.075894 -0.055761 0.138276
15 0.044727 4.656173 -0.508646
16 0.002594 -1.087755 0.260720
17 -0.171399 2.431130 0.077903
18 0.121888 -0.012429 0.167772
19 -0.061024 0.295788 0.293520
20 -0.060335 0.041424 0.718317
21 0.150757 0.212561 0.340325
22 -0.793769 0.180681 2.131206
23 -0.071505 0.113474 0.324250
24 0.758298 0.156411 2.057528
25 -0.074178 0.206407 -0.635590
26 0.043171 -0.179455 -0.013100
27 -0.012185 0.206153 -1.041809
28 -0.001324 -0.063486 0.000230
29 0.087323 0.221310 -0.621514
30 -0.040150 -0.161487 -0.002433
31 0.005220 0.149798 -0.002115
32 -0.004941 -0.075983 -0.786179
33 -0.030581 0.100853 0.017904
34 -0.003081 -0.177313 -2.418393
35 0.029289 0.105927 0.027557
36 0.001015 -0.161375 -2.284103
37 0.095098 0.035409 0.029324
38 -0.005449 -0.191980 -0.009514
39 -0.077285 0.048555 0.021814
40 0.005913 -0.180326 -0.019086
41 -0.015500 -0.017466 -0.116859
42 0.001085 -0.229973 -0.028268
43 -0.028640 0.155280 -0.099529
44 0.016484 0.232824 -0.200984
45 0.014972 0.127519 -0.148144
46 -0.009578 0.220295 -0.206613
47 0.014167 0.092479 -0.173443
48 -0.007462 0.019497 -0.374994
49 0.021893 0.039331 0.466567
50 -0.045342 -0.107224 0.324199
51 -0.028301 0.037745 0.471324
52 0.043956 -0.103346 0.325893
53 0.006161 0.048112 0.306797
54 0.002296 -0.137217 0.398219
55 -0.011126 0.175372 0.515082
56 0.004548 -0.118119 0.242293
57 -0.005392 0.273750 0.570326
58 -0.005571 -0.181521 0.441138
59 0.009741 0.171215 0.517247
60 -0.002384 -0.117871 0.209223
61 0.001472 -0.007363 0.071787
62 0.034883 0.064468 -0.190955
63 -0.000279 0.008196 0.036542
64 -0.001428 0.025969 -0.194424
65 0.007563 -0.007281 0.073682
66 -0.026126 0.063752 -0.185938
67 0.010538 -0.228702 -0.270897
68 -0.016101 0.172373 -0.176271
69 0.007663 -0.230746 -0.324097
70 0.001690 0.138953 -0.109636
71 -0.014536 -0.225748 -0.276857
72 0.017121 0.182703 -0.177213
73 0.002418 0.013538 -0.020768
74 -0.007123 -0.009529 0.089597
75 0.002693 0.010139 -0.017028
76 0.004676 -0.003072 0.099220
77 -0.000689 0.012549 -0.022799
78 0.007368 -0.011188 0.083259
79 -0.001118 0.048561 0.095731
80 0.003336 -0.042904 0.050443
81 -0.000516 0.050158 0.089798
82 -0.000310 -0.037916 0.043658
83 0.004290 0.046873 0.100188
84 -0.001499 -0.045378 0.057060
85 0.000916 -0.003502 0.076994
86 0.001912 0.076243 0.037548
87 -0.002972 0.001013 0.083990
88 -0.005949 0.074600 0.032861
89 -0.000071 -0.006385 0.082878
90 0.001065 0.074744 0.033437
91 -0.000057 -0.029164 -0.156970
92 -0.002471 -0.003673 -0.118305
93 0.002121 -0.030687 -0.163348
94 0.003388 -0.005014 -0.118314
95 -0.002999 -0.033247 -0.163961
96 -0.001451 0.001959 -0.117490
97 0.000575 0.032609 0.160857
98 0.001526 0.011421 0.177394
99 -0.000338 0.033444 0.161016
100 0.000011 0.011855 0.177231
101 0.000301 0.032330 0.161751
102 0.000113 0.011503 0.178294
103 0.001710 -0.014923 0.037308
104 0.001620 -0.024040 0.017841
105 -0.000922 -0.014757 0.036535
106 -0.000684 -0.023583 0.015821
107 -0.000385 -0.013827 0.036308
108 0.000217 -0.022892 0.018997
109 -0.000289 -0.171337 -0.167063
110 -0.000068 -0.164083 -0.181126
111 -0.000185 -0.170306 -0.167211
112 -0.000281 -0.163931 -0.180279
113 -0.000593 -0.169649 -0.168092
114 -0.000580 -0.164530 -0.180823
115 -0.000171 0.058267 -0.207875
116 -0.000963 0.078772 -0.203593
117 -0.000102 0.057939 -0.207108
118 -0.000686 0.077106 -0.204994
119 -0.000036 0.055728 -0.208697
120 -0.000210 0.078348 -0.203514
121 -0.000048 0.070092 -0.343760
122 -0.000144 0.062685 -0.338997
123 -0.000104 0.070966 -0.338279
124 0.000205 0.063652 -0.335690
125 0.000053 0.069396 -0.351811
126 0.000148 0.061453 -0.350379
127 -0.000017 -0.029227 -0.203765
128 0.000027 -0.030568 -0.205940
129 0.000021 -0.030084 -0.208719
130 -0.000042 -0.031021 -0.208126
131 0.000011 -0.028133 -0.195481
132 -0.000049 -0.028958 -0.194320
133 -0.103154 -0.512033 -2.008162
134 0.107591 -0.529300 -1.989319
135 -0.019623 0.663388 -2.694448
----------------------------------------
Tot 0.098837 1.323094 -0.851496
----------------------------------------
Max 4.780099
Res 0.560320 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.780099 constrained
Stress-tensor-Voigt (kbar): -16.16 -20.88 -12.61 0.02 0.80 -0.03
(Free)E + p*V (eV/cell) -118134.1413
Target enthalpy (eV/cell) -118188.8969
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.431 1.070 0.011 0.216 0.380 0.244 0.057 0.040 0.067
0.077 0.052 0.072 0.074 0.072
134 2.436 1.084 0.011 0.215 0.383 0.243 0.056 0.039 0.064
0.076 0.052 0.071 0.072 0.071
135 2.584 1.341 0.004 0.212 0.400 0.235 0.040 0.030 0.045
0.058 0.050 0.055 0.059 0.055
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.675 1.847 -0.028 1.765 1.687 1.627 -0.100 -0.078 -0.070
0.006 0.005 0.004 0.004 0.006
2 6.794 1.842 -0.031 1.678 1.932 1.647 -0.083 -0.148 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.803 1.833 -0.026 1.635 1.923 1.689 -0.051 -0.141 -0.092
0.006 0.007 0.005 0.007 0.008
4 6.697 1.838 -0.021 1.738 1.659 1.702 -0.092 -0.072 -0.080
0.006 0.006 0.004 0.004 0.005
5 6.794 1.844 -0.031 1.647 1.919 1.676 -0.062 -0.142 -0.089
0.006 0.007 0.005 0.007 0.008
6 6.767 1.830 -0.030 1.799 1.683 1.741 -0.114 -0.081 -0.091
0.008 0.008 0.006 0.003 0.006
7 6.645 1.849 -0.023 1.760 1.669 1.597 -0.094 -0.073 -0.062
0.005 0.004 0.004 0.004 0.005
8 6.793 1.841 -0.031 1.688 1.922 1.647 -0.085 -0.146 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.649 1.848 -0.023 1.761 1.672 1.600 -0.094 -0.073 -0.063
0.006 0.004 0.004 0.004 0.005
10 6.794 1.841 -0.031 1.686 1.922 1.647 -0.084 -0.146 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.792 1.844 -0.030 1.646 1.918 1.676 -0.062 -0.142 -0.089
0.006 0.007 0.005 0.007 0.008
12 6.766 1.829 -0.029 1.798 1.683 1.741 -0.114 -0.081 -0.091
0.008 0.008 0.006 0.003 0.006
25 6.822 1.858 -0.045 1.797 1.731 1.761 -0.112 -0.099 -0.104
0.007 0.008 0.006 0.008 0.006
26 6.799 1.857 -0.040 1.745 1.749 1.762 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.006
27 6.812 1.857 -0.043 1.796 1.718 1.762 -0.110 -0.098 -0.104
0.006 0.008 0.006 0.007 0.006
28 6.815 1.858 -0.043 1.751 1.767 1.765 -0.101 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.823 1.858 -0.045 1.796 1.733 1.761 -0.112 -0.100 -0.104
0.007 0.008 0.006 0.008 0.006
30 6.799 1.857 -0.040 1.746 1.749 1.763 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.818 1.858 -0.044 1.752 1.785 1.746 -0.102 -0.113 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.838 1.858 -0.047 1.791 1.727 1.788 -0.111 -0.093 -0.112
0.007 0.008 0.006 0.008 0.007
33 6.816 1.858 -0.043 1.749 1.785 1.748 -0.102 -0.112 -0.100
0.006 0.008 0.005 0.008 0.006
34 6.848 1.857 -0.048 1.798 1.729 1.791 -0.114 -0.089 -0.114
0.007 0.008 0.007 0.009 0.007
35 6.817 1.858 -0.043 1.749 1.785 1.748 -0.102 -0.112 -0.100
0.006 0.008 0.005 0.008 0.006
36 6.846 1.857 -0.048 1.797 1.729 1.791 -0.114 -0.090 -0.113
0.007 0.008 0.007 0.008 0.007
49 6.827 1.854 -0.043 1.777 1.748 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.823 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.827 1.854 -0.043 1.776 1.748 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.777 1.753 1.773 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.767 1.758 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.820 1.855 -0.042 1.758 1.763 1.766 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.832 1.855 -0.044 1.775 1.758 1.771 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.815 1.855 -0.041 1.755 1.758 1.766 -0.102 -0.107 -0.103
0.006 0.007 0.006 0.008 0.007
58 6.825 1.855 -0.042 1.771 1.758 1.765 -0.106 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.819 1.855 -0.042 1.758 1.763 1.765 -0.102 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.832 1.855 -0.044 1.775 1.757 1.771 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.731 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 11.206 0.342 0.275 1.978 1.969 1.968 1.982 1.961 0.007
0.009 0.008 0.006 0.005 0.243 0.245 0.208
14 11.189 0.372 0.228 1.962 1.984 1.972 1.978 1.972 0.007
0.004 0.008 0.007 0.007 0.199 0.237 0.251
15 11.190 0.318 0.287 1.976 1.968 1.967 1.982 1.956 0.007
0.009 0.008 0.006 0.005 0.242 0.249 0.210
16 11.182 0.361 0.237 1.965 1.983 1.971 1.973 1.968 0.007
0.004 0.008 0.008 0.007 0.207 0.237 0.246
17 11.204 0.339 0.277 1.978 1.969 1.968 1.982 1.961 0.007
0.009 0.008 0.006 0.005 0.243 0.245 0.208
18 11.190 0.374 0.227 1.962 1.984 1.973 1.979 1.973 0.006
0.004 0.008 0.007 0.007 0.199 0.237 0.251
19 11.165 0.334 0.234 1.963 1.979 1.974 1.980 1.972 0.007
0.006 0.008 0.005 0.007 0.235 0.232 0.228
20 11.142 0.306 0.290 1.978 1.978 1.960 1.974 1.979 0.003
0.007 0.007 0.008 0.005 0.212 0.214 0.220
21 11.168 0.334 0.234 1.964 1.980 1.974 1.979 1.972 0.007
0.006 0.008 0.005 0.007 0.235 0.233 0.229
22 11.136 0.295 0.295 1.977 1.978 1.956 1.973 1.977 0.004
0.007 0.007 0.008 0.005 0.211 0.215 0.228
23 11.167 0.333 0.234 1.964 1.980 1.974 1.979 1.972 0.007
0.005 0.008 0.005 0.007 0.235 0.233 0.230
24 11.138 0.298 0.292 1.977 1.978 1.957 1.973 1.977 0.004
0.007 0.007 0.008 0.005 0.211 0.216 0.228
37 11.181 0.352 0.228 1.978 1.979 1.973 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.225 0.229 0.233
38 11.190 0.377 0.213 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.227
39 11.180 0.351 0.228 1.978 1.979 1.973 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.225 0.229 0.233
40 11.191 0.377 0.213 1.976 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.227
41 11.174 0.341 0.233 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.225 0.230 0.232
42 11.196 0.381 0.212 1.976 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.229
43 11.194 0.371 0.219 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.223 0.227 0.239
44 11.179 0.331 0.242 1.978 1.979 1.973 1.979 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.234 0.225
45 11.193 0.371 0.219 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.223 0.227 0.239
46 11.178 0.330 0.242 1.978 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.234 0.225
47 11.203 0.385 0.212 1.974 1.980 1.976 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.224 0.227 0.240
48 11.174 0.337 0.236 1.978 1.979 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.005 0.233 0.230 0.224
61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.168 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
63 11.169 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.232
65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.168 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.232
67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.231
69 11.178 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.231
71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.175 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.231
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.321 0.243 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 0.232 0.233 0.231
89 11.170 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 275 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.48403070 0.43232754 0.38229817 2 1 O
0.48448770 0.91126271 0.37633139 2 2 O
0.98430360 0.17388722 0.37656438 2 3 O
0.98430360 0.65311241 0.37905608 2 4 O
0.64935935 0.16781649 0.37638569 2 5 O
0.65032824 0.64289806 0.38185987 2 6 O
0.81094231 0.43189487 0.38358982 2 7 O
0.81694466 0.91721812 0.37505781 2 8 O
0.15825777 0.43180692 0.38322119 2 9 O
0.15167203 0.91740985 0.37530279 2 10 O
0.31941231 0.16806696 0.37641854 2 11 O
0.31789026 0.64265304 0.38182365 2 12 O
0.64685447 0.31824612 0.36418358 3 13 Zn
0.65176671 0.83481227 0.36726145 3 14 Zn
0.98379558 0.32176532 0.36686598 3 15 Zn
0.98446312 0.84642280 0.36523613 3 16 Zn
0.32182669 0.31821463 0.36412636 3 17 Zn
0.31674280 0.83476608 0.36727425 3 18 Zn
0.48453571 0.07745073 0.36575044 3 19 Zn
0.48456175 0.59034170 0.36032197 3 20 Zn
0.15033836 0.08498605 0.36554040 3 21 Zn
0.15585151 0.59343073 0.36052052 3 22 Zn
0.81817143 0.08555660 0.36552948 3 23 Zn
0.81277408 0.59328667 0.36068055 3 24 Zn
0.65121472 0.33201376 0.32393050 2 25 O
0.65101405 0.82639941 0.32396482 2 26 O
0.98435804 0.33728325 0.32625734 2 27 O
0.98442683 0.82770266 0.32281887 2 28 O
0.31751519 0.33193198 0.32385414 2 29 O
0.31764534 0.82643794 0.32399840 2 30 O
0.48439643 0.08006273 0.32228535 2 31 O
0.48439277 0.58086755 0.32130789 2 32 O
0.14967178 0.08254397 0.32208916 2 33 O
0.15208878 0.58037303 0.32257735 2 34 O
0.81904892 0.08261862 0.32205709 2 35 O
0.81663245 0.58031852 0.32262375 2 36 O
0.81794642 0.41154469 0.30889042 3 37 Zn
0.81714256 0.91402518 0.30961408 3 38 Zn
0.15068635 0.41148202 0.30890688 3 39 Zn
0.15158872 0.91398694 0.30959651 3 40 Zn
0.48444552 0.41130932 0.30869986 3 41 Zn
0.48436531 0.91265645 0.30973228 3 42 Zn
0.65100397 0.16163073 0.30874681 3 43 Zn
0.65158349 0.66538052 0.30730733 3 44 Zn
0.31778219 0.16168062 0.30880315 3 45 Zn
0.31722484 0.66558141 0.30733268 3 46 Zn
0.98435309 0.16942681 0.30929019 3 47 Zn
0.98435520 0.66427083 0.30825110 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31930824 0.51346616 0.40745198 1 133 Al
0.64697846 0.51444042 0.40772094 1 134 Al
0.98526043 0.51608020 0.41023846 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -0.9123 D
Electric field for dipole correction = 0.000000 0.000000 0.000252 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118190.9298 -118188.2036 -118188.2382 0.6354 -4.4938
Dipole moment in unit cell = 0.0000 0.0000 -162.1554 D
Electric field for dipole correction = 0.000000 0.000000 0.044820 Ry/Bohr/e
siesta: 2 -124591.5845 -118094.2469 -118094.2894 45.0784 -3.1787
Dipole moment in unit cell = 0.0000 0.0000 -2.5301 D
Electric field for dipole correction = 0.000000 0.000000 0.000699 Ry/Bohr/e
siesta: 3 -118189.6991 -118188.2092 -118188.2328 0.6146 -4.5444
Dipole moment in unit cell = 0.0000 0.0000 -2.9857 D
Electric field for dipole correction = 0.000000 0.000000 0.000825 Ry/Bohr/e
siesta: 4 -118189.4141 -118188.2133 -118188.2987 0.3984 -4.5413
Dipole moment in unit cell = 0.0000 0.0000 -3.2487 D
Electric field for dipole correction = 0.000000 0.000000 0.000898 Ry/Bohr/e
siesta: 5 -118189.2784 -118188.2270 -118188.3162 0.2662 -4.5650
Dipole moment in unit cell = 0.0000 0.0000 -3.5535 D
Electric field for dipole correction = 0.000000 0.000000 0.000982 Ry/Bohr/e
siesta: 6 -118189.1159 -118188.2488 -118188.3094 0.2471 -4.6113
Dipole moment in unit cell = 0.0000 0.0000 -4.7916 D
Electric field for dipole correction = 0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: 7 -118188.9905 -118188.3053 -118188.3650 0.0612 -4.6848
Dipole moment in unit cell = 0.0000 0.0000 -4.4531 D
Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e
siesta: 8 -118188.9268 -118188.3009 -118188.3192 0.0377 -4.6718
Dipole moment in unit cell = 0.0000 0.0000 -4.3256 D
Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e
siesta: 9 -118188.9210 -118188.2995 -118188.3345 0.1022 -4.6735
Dipole moment in unit cell = 0.0000 0.0000 -4.3594 D
Electric field for dipole correction = 0.000000 0.000000 0.001205 Ry/Bohr/e
siesta: 10 -118188.9206 -118188.3008 -118188.3415 0.0834 -4.6737
Dipole moment in unit cell = 0.0000 0.0000 -4.4505 D
Electric field for dipole correction = 0.000000 0.000000 0.001230 Ry/Bohr/e
siesta: 11 -118188.9346 -118188.3461 -118188.3857 0.0636 -4.6806
Dipole moment in unit cell = 0.0000 0.0000 -4.3314 D
Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e
siesta: 12 -118188.9164 -118188.3664 -118188.3964 0.0396 -4.6787
Dipole moment in unit cell = 0.0000 0.0000 -4.4769 D
Electric field for dipole correction = 0.000000 0.000000 0.001237 Ry/Bohr/e
siesta: 13 -118188.9086 -118188.4600 -118188.4987 0.0403 -4.6476
Dipole moment in unit cell = 0.0000 0.0000 -4.5929 D
Electric field for dipole correction = 0.000000 0.000000 0.001269 Ry/Bohr/e
siesta: 14 -118188.9058 -118188.5789 -118188.6171 0.0348 -4.6058
Dipole moment in unit cell = 0.0000 0.0000 -4.5354 D
Electric field for dipole correction = 0.000000 0.000000 0.001254 Ry/Bohr/e
siesta: 15 -118188.9047 -118188.5935 -118188.6374 0.0352 -4.6150
Dipole moment in unit cell = 0.0000 0.0000 -4.1751 D
Electric field for dipole correction = 0.000000 0.000000 0.001154 Ry/Bohr/e
siesta: 16 -118188.9014 -118188.7523 -118188.7953 0.0115 -4.6711
Dipole moment in unit cell = 0.0000 0.0000 -4.1950 D
Electric field for dipole correction = 0.000000 0.000000 0.001160 Ry/Bohr/e
siesta: 17 -118188.9020 -118188.7777 -118188.8222 0.0069 -4.6641
Dipole moment in unit cell = 0.0000 0.0000 -4.1547 D
Electric field for dipole correction = 0.000000 0.000000 0.001148 Ry/Bohr/e
siesta: 18 -118188.9043 -118188.8265 -118188.8712 0.0466 -4.6751
Dipole moment in unit cell = 0.0000 0.0000 -4.2475 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 19 -118188.8981 -118188.8525 -118188.8947 0.0121 -4.6460
Dipole moment in unit cell = 0.0000 0.0000 -4.2336 D
Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e
siesta: 20 -118188.8987 -118188.8570 -118188.9005 0.0086 -4.6532
Dipole moment in unit cell = 0.0000 0.0000 -4.2265 D
Electric field for dipole correction = 0.000000 0.000000 0.001168 Ry/Bohr/e
siesta: 21 -118188.8979 -118188.8727 -118188.9154 0.0082 -4.6542
Dipole moment in unit cell = 0.0000 0.0000 -4.2726 D
Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e
siesta: 22 -118188.8977 -118188.8830 -118188.9261 0.0058 -4.6476
Dipole moment in unit cell = 0.0000 0.0000 -4.2733 D
Electric field for dipole correction = 0.000000 0.000000 0.001181 Ry/Bohr/e
siesta: 23 -118188.8980 -118188.8831 -118188.9261 0.0059 -4.6493
Dipole moment in unit cell = 0.0000 0.0000 -4.2335 D
Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e
siesta: 24 -118188.8970 -118188.8913 -118188.9338 0.0031 -4.6584
Dipole moment in unit cell = 0.0000 0.0000 -4.2313 D
Electric field for dipole correction = 0.000000 0.000000 0.001170 Ry/Bohr/e
siesta: 25 -118188.8971 -118188.8914 -118188.9349 0.0023 -4.6593
Dipole moment in unit cell = 0.0000 0.0000 -4.2382 D
Electric field for dipole correction = 0.000000 0.000000 0.001171 Ry/Bohr/e
siesta: 26 -118188.8970 -118188.8909 -118188.9343 0.0028 -4.6585
Dipole moment in unit cell = 0.0000 0.0000 -4.2541 D
Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e
siesta: 27 -118188.8971 -118188.8897 -118188.9331 0.0017 -4.6573
Dipole moment in unit cell = 0.0000 0.0000 -4.2563 D
Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e
siesta: 28 -118188.8971 -118188.8911 -118188.9342 0.0013 -4.6567
Dipole moment in unit cell = 0.0000 0.0000 -4.2533 D
Electric field for dipole correction = 0.000000 0.000000 0.001176 Ry/Bohr/e
siesta: 29 -118188.8968 -118188.8989 -118188.9420 0.0010 -4.6568
Dipole moment in unit cell = 0.0000 0.0000 -4.2512 D
Electric field for dipole correction = 0.000000 0.000000 0.001175 Ry/Bohr/e
siesta: 30 -118188.8967 -118188.8986 -118188.9421 0.0009 -4.6572
Dipole moment in unit cell = 0.0000 0.0000 -4.2485 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 31 -118188.8967 -118188.9002 -118188.9437 0.0008 -4.6573
Dipole moment in unit cell = 0.0000 0.0000 -4.2471 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 32 -118188.8967 -118188.9011 -118188.9446 0.0007 -4.6574
Dipole moment in unit cell = 0.0000 0.0000 -4.2492 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 33 -118188.8967 -118188.9012 -118188.9447 0.0006 -4.6569
Dipole moment in unit cell = 0.0000 0.0000 -4.2481 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 34 -118188.8968 -118188.8999 -118188.9434 0.0005 -4.6570
Dipole moment in unit cell = 0.0000 0.0000 -4.2480 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: 35 -118188.8968 -118188.8982 -118188.9417 0.0004 -4.6566
Dipole moment in unit cell = 0.0000 0.0000 -4.2475 D
Electric field for dipole correction = 0.000000 0.000000 0.001174 Ry/Bohr/e
siesta: E_KS(eV) = -118188.8978
siesta: Atomic forces (eV/Ang):
1 0.003196 0.327322 1.169799
2 -0.052010 -0.120591 0.250155
3 0.023887 -3.887669 1.060461
4 0.019845 -0.922699 1.161946
5 -0.005887 -1.789084 0.664176
6 -0.366802 -0.016417 0.992519
7 -0.200127 0.565872 1.243772
8 -0.172882 0.131804 0.320183
9 0.227504 0.539126 1.242192
10 0.196264 0.056549 0.345483
11 -0.008499 -1.881179 0.647384
12 0.407728 -0.009434 0.990290
13 0.175097 1.968627 0.112630
14 -0.069652 -0.095569 0.117947
15 0.046244 3.538262 -0.327237
16 0.002264 -0.877668 0.235421
17 -0.190046 1.981756 0.058691
18 0.110257 -0.064766 0.140225
19 -0.052378 0.258564 0.243836
20 -0.052764 0.000518 0.517187
21 0.129154 0.191407 0.277686
22 -0.796954 0.117545 1.548171
23 -0.057627 0.099282 0.263564
24 0.766131 0.069797 1.541324
25 -0.061814 0.176277 -0.480075
26 0.036342 -0.163989 0.033047
27 -0.010437 0.160811 -0.779203
28 -0.000808 -0.066540 0.045100
29 0.072835 0.189667 -0.466419
30 -0.035192 -0.149953 0.042115
31 0.004386 0.121747 0.002413
32 -0.004126 -0.054334 -0.623345
33 -0.026081 0.079503 0.019925
34 0.016805 -0.121774 -1.884792
35 0.024336 0.083002 0.026810
36 -0.017278 -0.112358 -1.784146
37 0.082344 0.032658 -0.005603
38 -0.000944 -0.155666 -0.018431
39 -0.065588 0.041658 -0.015601
40 0.001352 -0.145629 -0.025783
41 -0.013459 -0.010880 -0.115250
42 0.000274 -0.178990 -0.033558
43 -0.025395 0.128651 -0.087976
44 0.015763 0.191343 -0.189702
45 0.013079 0.109297 -0.131915
46 -0.013765 0.178518 -0.200153
47 0.008862 0.087702 -0.147249
48 -0.004818 0.007069 -0.334616
49 0.020462 0.031269 0.449323
50 -0.046044 -0.101729 0.322801
51 -0.026666 0.029075 0.452309
52 0.044662 -0.097421 0.324007
53 0.005977 0.040873 0.288342
54 0.002321 -0.130971 0.397071
55 -0.012350 0.156594 0.505765
56 0.003296 -0.097456 0.230950
57 -0.004941 0.254928 0.559464
58 -0.005712 -0.159918 0.428429
59 0.010632 0.152431 0.505633
60 -0.000968 -0.097079 0.197944
61 0.002118 -0.000483 0.081385
62 0.036360 0.055496 -0.162253
63 0.000556 0.015103 0.044639
64 -0.001617 0.018768 -0.167507
65 0.006076 -0.000650 0.082501
66 -0.027439 0.055199 -0.156987
67 0.008381 -0.206935 -0.246175
68 -0.016753 0.152588 -0.167788
69 0.007372 -0.208931 -0.298374
70 0.001466 0.118357 -0.100030
71 -0.012077 -0.204642 -0.251627
72 0.018003 0.163377 -0.168927
73 0.002314 0.010586 -0.025948
74 -0.007412 -0.005834 0.073187
75 0.002580 0.007176 -0.021792
76 0.004689 0.000341 0.083564
77 -0.000429 0.009667 -0.027771
78 0.007646 -0.007521 0.066850
79 -0.000764 0.042824 0.080885
80 0.003533 -0.037629 0.044730
81 -0.000465 0.044496 0.074054
82 -0.000248 -0.032440 0.037350
83 0.003908 0.041251 0.085076
84 -0.001775 -0.040140 0.051340
85 0.000837 0.003663 0.082107
86 0.001883 0.069380 0.046538
87 -0.003069 0.007984 0.088734
88 -0.006239 0.067653 0.041575
89 0.000113 0.000633 0.087836
90 0.001377 0.067805 0.042113
91 -0.000362 -0.028603 -0.146782
92 -0.002719 -0.004632 -0.115477
93 0.002336 -0.030159 -0.153103
94 0.003598 -0.005906 -0.115427
95 -0.002906 -0.032834 -0.154173
96 -0.001429 0.001030 -0.114794
97 0.000626 0.030651 0.159048
98 0.001578 0.013534 0.173650
99 -0.000328 0.031420 0.159084
100 0.000042 0.013942 0.173294
101 0.000277 0.030346 0.159880
102 0.000027 0.013547 0.174506
103 0.001692 -0.015071 0.032595
104 0.001568 -0.023090 0.017032
105 -0.000911 -0.014862 0.031925
106 -0.000687 -0.022652 0.015154
107 -0.000334 -0.013970 0.031620
108 0.000273 -0.021939 0.018219
109 -0.000271 -0.170984 -0.167181
110 -0.000046 -0.165350 -0.179188
111 -0.000238 -0.169983 -0.167321
112 -0.000352 -0.165198 -0.178290
113 -0.000556 -0.169334 -0.168181
114 -0.000525 -0.165806 -0.178831
115 -0.000177 0.060525 -0.206664
116 -0.000976 0.076677 -0.203517
117 -0.000058 0.060197 -0.205943
118 -0.000635 0.075042 -0.204974
119 -0.000069 0.057996 -0.207553
120 -0.000256 0.076289 -0.203506
121 -0.000064 0.069563 -0.342497
122 -0.000161 0.063834 -0.338070
123 -0.000112 0.070433 -0.337048
124 0.000201 0.064797 -0.334785
125 0.000058 0.068883 -0.350584
126 0.000199 0.062583 -0.349471
127 -0.000017 -0.029529 -0.205206
128 0.000026 -0.030707 -0.207423
129 0.000020 -0.030390 -0.210161
130 -0.000045 -0.031160 -0.209610
131 0.000012 -0.028437 -0.196922
132 -0.000045 -0.029098 -0.195803
133 0.029493 -0.100297 -2.242991
134 -0.038983 -0.132422 -2.228624
135 -0.004581 0.717668 -2.412666
----------------------------------------
Tot 0.084393 0.823422 -0.362032
----------------------------------------
Max 3.887669
Res 0.476479 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 3.887669 constrained
Stress-tensor-Voigt (kbar): -16.19 -19.89 -11.42 0.03 0.17 -0.02
(Free)E + p*V (eV/cell) -118136.5539
Target enthalpy (eV/cell) -118188.9413
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.468 1.124 0.009 0.214 0.379 0.247 0.055 0.041 0.062
0.073 0.052 0.068 0.074 0.069
134 2.474 1.141 0.009 0.213 0.383 0.245 0.053 0.041 0.060
0.072 0.052 0.067 0.072 0.068
135 2.614 1.393 0.004 0.209 0.400 0.232 0.036 0.029 0.041
0.055 0.050 0.053 0.058 0.053
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.679 1.850 -0.029 1.761 1.699 1.624 -0.099 -0.079 -0.071
0.006 0.005 0.005 0.004 0.006
2 6.789 1.842 -0.030 1.683 1.927 1.641 -0.083 -0.147 -0.073
0.007 0.006 0.004 0.006 0.006
3 6.799 1.836 -0.028 1.643 1.928 1.675 -0.056 -0.142 -0.090
0.006 0.007 0.005 0.006 0.008
4 6.703 1.842 -0.023 1.728 1.676 1.701 -0.092 -0.075 -0.080
0.007 0.006 0.004 0.004 0.005
5 6.790 1.845 -0.031 1.653 1.922 1.664 -0.065 -0.143 -0.087
0.006 0.007 0.005 0.007 0.008
6 6.753 1.831 -0.028 1.778 1.681 1.739 -0.108 -0.079 -0.090
0.008 0.008 0.006 0.004 0.006
7 6.653 1.852 -0.025 1.757 1.674 1.606 -0.094 -0.074 -0.066
0.006 0.004 0.004 0.004 0.005
8 6.788 1.841 -0.030 1.691 1.916 1.641 -0.085 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
9 6.657 1.851 -0.025 1.758 1.679 1.608 -0.095 -0.075 -0.067
0.006 0.004 0.004 0.004 0.005
10 6.788 1.842 -0.030 1.690 1.917 1.642 -0.084 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.788 1.845 -0.031 1.653 1.920 1.663 -0.064 -0.142 -0.088
0.006 0.007 0.005 0.007 0.008
12 6.753 1.830 -0.028 1.778 1.680 1.739 -0.108 -0.079 -0.090
0.008 0.008 0.006 0.004 0.006
25 6.821 1.858 -0.045 1.795 1.734 1.761 -0.111 -0.100 -0.104
0.007 0.008 0.006 0.007 0.006
26 6.798 1.857 -0.040 1.748 1.749 1.759 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.006
27 6.810 1.857 -0.043 1.793 1.720 1.760 -0.109 -0.099 -0.103
0.006 0.008 0.006 0.007 0.006
28 6.814 1.858 -0.043 1.753 1.765 1.762 -0.101 -0.109 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.822 1.858 -0.045 1.794 1.735 1.761 -0.111 -0.100 -0.104
0.007 0.008 0.006 0.008 0.006
30 6.798 1.857 -0.040 1.748 1.748 1.759 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.816 1.858 -0.043 1.754 1.783 1.745 -0.102 -0.112 -0.099
0.007 0.008 0.006 0.008 0.007
32 6.837 1.858 -0.047 1.789 1.731 1.786 -0.111 -0.095 -0.111
0.007 0.008 0.006 0.008 0.007
33 6.815 1.858 -0.043 1.750 1.782 1.747 -0.102 -0.112 -0.100
0.006 0.008 0.005 0.008 0.006
34 6.845 1.857 -0.048 1.795 1.734 1.788 -0.113 -0.093 -0.112
0.007 0.008 0.007 0.008 0.007
35 6.815 1.858 -0.043 1.750 1.783 1.746 -0.102 -0.112 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.844 1.857 -0.047 1.794 1.733 1.787 -0.113 -0.093 -0.112
0.007 0.008 0.007 0.008 0.007
49 6.827 1.854 -0.043 1.776 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.822 1.854 -0.042 1.769 1.758 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.827 1.854 -0.043 1.775 1.749 1.772 -0.106 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.769 1.758 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.831 1.854 -0.043 1.776 1.754 1.773 -0.107 -0.103 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.768 1.757 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.819 1.855 -0.042 1.758 1.763 1.765 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.831 1.855 -0.044 1.774 1.759 1.771 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.815 1.855 -0.041 1.756 1.758 1.765 -0.102 -0.107 -0.103
0.006 0.007 0.006 0.008 0.007
58 6.824 1.855 -0.042 1.770 1.758 1.765 -0.105 -0.106 -0.104
0.007 0.008 0.006 0.008 0.007
59 6.819 1.855 -0.042 1.758 1.763 1.764 -0.103 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.831 1.855 -0.044 1.774 1.758 1.771 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.831 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.855 -0.043 1.773 1.763 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.043 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 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 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.855 -0.043 1.773 1.762 1.769 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 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 6.819 1.855 -0.042 1.768 1.747 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 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
83 6.819 1.855 -0.042 1.768 1.747 1.769 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 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
97 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
98 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
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 6.856 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
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 6.856 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
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 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.731 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 11.201 0.341 0.270 1.977 1.970 1.969 1.982 1.963 0.007
0.009 0.008 0.006 0.005 0.242 0.245 0.207
14 11.185 0.370 0.226 1.960 1.984 1.971 1.978 1.973 0.007
0.004 0.008 0.007 0.008 0.201 0.237 0.249
15 11.190 0.323 0.279 1.976 1.970 1.968 1.982 1.958 0.008
0.009 0.008 0.006 0.006 0.241 0.249 0.208
16 11.178 0.358 0.235 1.964 1.983 1.970 1.973 1.968 0.007
0.004 0.008 0.008 0.008 0.209 0.237 0.245
17 11.199 0.338 0.272 1.977 1.970 1.969 1.982 1.963 0.007
0.009 0.008 0.006 0.005 0.242 0.245 0.207
18 11.186 0.372 0.225 1.961 1.984 1.972 1.978 1.973 0.007
0.004 0.008 0.007 0.008 0.201 0.237 0.249
19 11.161 0.333 0.235 1.960 1.979 1.973 1.979 1.972 0.008
0.006 0.008 0.006 0.008 0.235 0.233 0.228
20 11.141 0.301 0.290 1.977 1.978 1.962 1.974 1.978 0.004
0.007 0.007 0.007 0.005 0.214 0.215 0.221
21 11.164 0.333 0.235 1.961 1.979 1.973 1.978 1.971 0.008
0.006 0.008 0.006 0.008 0.235 0.234 0.229
22 11.135 0.288 0.295 1.976 1.978 1.959 1.973 1.977 0.004
0.007 0.007 0.008 0.005 0.213 0.216 0.229
23 11.164 0.332 0.235 1.961 1.979 1.973 1.978 1.971 0.008
0.006 0.008 0.006 0.008 0.235 0.234 0.229
24 11.137 0.291 0.293 1.976 1.978 1.960 1.973 1.977 0.004
0.007 0.007 0.008 0.005 0.213 0.217 0.229
37 11.181 0.351 0.228 1.978 1.979 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.226 0.229 0.233
38 11.189 0.375 0.214 1.975 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.227
39 11.180 0.351 0.228 1.978 1.979 1.974 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.226 0.229 0.233
40 11.189 0.375 0.214 1.975 1.980 1.975 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.227
41 11.173 0.340 0.233 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.225 0.230 0.232
42 11.195 0.379 0.213 1.975 1.979 1.975 1.979 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.229
43 11.192 0.370 0.219 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.224 0.227 0.238
44 11.178 0.332 0.241 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.233 0.226
45 11.192 0.370 0.219 1.975 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.224 0.227 0.238
46 11.177 0.330 0.242 1.977 1.979 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.234 0.226
47 11.202 0.384 0.212 1.974 1.979 1.976 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.225 0.226 0.239
48 11.173 0.338 0.235 1.977 1.980 1.974 1.979 1.975 0.006
0.005 0.006 0.005 0.005 0.233 0.230 0.225
61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
62 11.168 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.232
63 11.169 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.165 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.232
65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.232
66 11.168 0.322 0.242 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.231 0.232
67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.231
69 11.178 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.229 0.229 0.231
71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.231
85 11.171 0.321 0.243 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 0.231
87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.232 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 1.980 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 1.981 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 1.980 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
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0487
* Maximum dynamic memory allocated = 280 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.48397359 0.43612162 0.38375579 2 1 O
0.48446237 0.91068986 0.37646653 2 2 O
0.98432232 0.16874654 0.37708074 2 3 O
0.98432223 0.64667379 0.38066629 2 4 O
0.64941587 0.16597277 0.37672974 2 5 O
0.64979084 0.63758337 0.38318620 2 6 O
0.81079807 0.43570876 0.38517669 2 7 O
0.81662320 0.91690968 0.37522516 2 8 O
0.15879330 0.43563666 0.38483431 2 9 O
0.15200404 0.91707802 0.37548097 2 10 O
0.31935130 0.16620113 0.37675976 2 11 O
0.31837595 0.63734541 0.38314529 2 12 O
0.64588437 0.31821969 0.36376542 3 13 Zn
0.65162901 0.83629355 0.36719632 3 14 Zn
0.98381360 0.32243321 0.36583429 3 15 Zn
0.98447772 0.84780611 0.36517703 3 16 Zn
0.32266563 0.31827378 0.36370414 3 17 Zn
0.31691465 0.83629144 0.36721204 3 18 Zn
0.48450441 0.07754607 0.36580127 3 19 Zn
0.48453043 0.59114643 0.36008079 3 20 Zn
0.15051236 0.08479269 0.36559403 3 21 Zn
0.15642556 0.59552308 0.36015336 3 22 Zn
0.81804434 0.08538679 0.36558380 3 23 Zn
0.81216693 0.59535867 0.36032023 3 24 Zn
0.65126051 0.33286534 0.32394881 2 25 O
0.65104358 0.82576192 0.32406484 2 26 O
0.98436918 0.33803154 0.32620864 2 27 O
0.98443736 0.82705767 0.32294061 2 28 O
0.31746090 0.33283065 0.32388823 2 29 O
0.31760478 0.82578104 0.32410101 2 30 O
0.48440991 0.08028532 0.32225809 2 31 O
0.48439201 0.58078387 0.32122940 2 32 O
0.14962395 0.08272420 0.32207151 2 33 O
0.15204442 0.58011798 0.32211917 2 34 O
0.81907086 0.08278410 0.32203855 2 35 O
0.81668386 0.58004681 0.32218182 2 36 O
0.81802663 0.41145016 0.30873582 3 37 Zn
0.81722298 0.91403979 0.30959973 3 38 Zn
0.15061486 0.41140693 0.30875834 3 39 Zn
0.15151741 0.91400828 0.30958380 3 40 Zn
0.48442888 0.41120278 0.30854676 3 41 Zn
0.48435750 0.91264079 0.30972409 3 42 Zn
0.65097716 0.16145292 0.30869776 3 43 Zn
0.65154365 0.66593462 0.30714757 3 44 Zn
0.31780796 0.16152435 0.30876356 3 45 Zn
0.31727240 0.66613363 0.30716586 3 46 Zn
0.98434754 0.16910109 0.30922952 3 47 Zn
0.98435614 0.66461969 0.30800858 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31985803 0.51524966 0.40539961 1 133 Al
0.64655295 0.51608148 0.40565017 1 134 Al
0.98515573 0.51934155 0.40884848 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -10.2920 D
Electric field for dipole correction = 0.000000 0.000000 0.002845 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118192.0448 -118190.8909 -118190.9344 0.4931 -3.4774
Dipole moment in unit cell = 0.0000 0.0000 61.5990 D
Electric field for dipole correction = 0.000000 0.000000 -0.017026 Ry/Bohr/e
siesta: 2 -119080.4604 -118167.1814 -118167.1992 16.4343 1.4608
Dipole moment in unit cell = 0.0000 0.0000 -9.5518 D
Electric field for dipole correction = 0.000000 0.000000 0.002640 Ry/Bohr/e
siesta: 3 -118191.6237 -118190.8882 -118191.0047 0.3869 -3.5594
Dipole moment in unit cell = 0.0000 0.0000 -8.4848 D
Electric field for dipole correction = 0.000000 0.000000 0.002345 Ry/Bohr/e
siesta: 4 -118191.1657 -118190.8778 -118190.9090 0.3197 -3.7577
Dipole moment in unit cell = 0.0000 0.0000 -5.1328 D
Electric field for dipole correction = 0.000000 0.000000 0.001419 Ry/Bohr/e
siesta: 5 -118190.3310 -118190.7371 -118190.7632 0.2089 -4.4451
Dipole moment in unit cell = 0.0000 0.0000 -3.2035 D
Electric field for dipole correction = 0.000000 0.000000 0.000885 Ry/Bohr/e
siesta: 6 -118190.1973 -118190.5603 -118190.5797 0.1118 -4.6143
Dipole moment in unit cell = 0.0000 0.0000 -3.4391 D
Electric field for dipole correction = 0.000000 0.000000 0.000951 Ry/Bohr/e
siesta: 7 -118190.1676 -118190.5599 -118190.5883 0.1162 -4.6244
Dipole moment in unit cell = 0.0000 0.0000 -3.8275 D
Electric field for dipole correction = 0.000000 0.000000 0.001058 Ry/Bohr/e
siesta: 8 -118190.1237 -118190.4906 -118190.5164 0.0936 -4.5418
Dipole moment in unit cell = 0.0000 0.0000 -4.3588 D
Electric field for dipole correction = 0.000000 0.000000 0.001205 Ry/Bohr/e
siesta: 9 -118190.1119 -118190.4870 -118190.5129 0.0950 -4.4886
Dipole moment in unit cell = 0.0000 0.0000 -5.0811 D
Electric field for dipole correction = 0.000000 0.000000 0.001404 Ry/Bohr/e
siesta: 10 -118190.1036 -118190.3435 -118190.3617 0.0606 -4.3207
Dipole moment in unit cell = 0.0000 0.0000 -5.4531 D
Electric field for dipole correction = 0.000000 0.000000 0.001507 Ry/Bohr/e
siesta: 11 -118190.1190 -118190.1707 -118190.1944 0.0466 -4.2565
Dipole moment in unit cell = 0.0000 0.0000 -4.7190 D
Electric field for dipole correction = 0.000000 0.000000 0.001304 Ry/Bohr/e
siesta: 12 -118190.1023 -118190.0068 -118190.0312 0.0483 -4.5381
Dipole moment in unit cell = 0.0000 0.0000 -4.6936 D
Electric field for dipole correction = 0.000000 0.000000 0.001297 Ry/Bohr/e
siesta: 13 -118190.0999 -118189.9996 -118190.0208 0.0470 -4.5475
Dipole moment in unit cell = 0.0000 0.0000 -4.6885 D
Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e
siesta: 14 -118190.0769 -118189.8867 -118189.9083 0.0180 -4.5482
Dipole moment in unit cell = 0.0000 0.0000 -4.7246 D
Electric field for dipole correction = 0.000000 0.000000 0.001306 Ry/Bohr/e
siesta: 15 -118190.0758 -118189.8935 -118189.9103 0.0174 -4.5559
Dipole moment in unit cell = 0.0000 0.0000 -4.7404 D
Electric field for dipole correction = 0.000000 0.000000 0.001310 Ry/Bohr/e
siesta: 16 -118190.0746 -118189.9026 -118189.9200 0.0161 -4.5623
Dipole moment in unit cell = 0.0000 0.0000 -4.7315 D
Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 17 -118190.0704 -118189.9387 -118189.9568 0.0088 -4.5380
Dipole moment in unit cell = 0.0000 0.0000 -4.7397 D
Electric field for dipole correction = 0.000000 0.000000 0.001310 Ry/Bohr/e
siesta: 18 -118190.0704 -118189.9397 -118189.9580 0.0087 -4.5359
Dipole moment in unit cell = 0.0000 0.0000 -4.7636 D
Electric field for dipole correction = 0.000000 0.000000 0.001317 Ry/Bohr/e
siesta: 19 -118190.0707 -118189.9599 -118189.9781 0.0077 -4.5227
Dipole moment in unit cell = 0.0000 0.0000 -4.6932 D
Electric field for dipole correction = 0.000000 0.000000 0.001297 Ry/Bohr/e
siesta: 20 -118190.0700 -118189.9942 -118190.0118 0.0060 -4.5426
Dipole moment in unit cell = 0.0000 0.0000 -4.6557 D
Electric field for dipole correction = 0.000000 0.000000 0.001287 Ry/Bohr/e
siesta: 21 -118190.0699 -118190.0095 -118190.0278 0.0049 -4.5475
Dipole moment in unit cell = 0.0000 0.0000 -4.6331 D
Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 22 -118190.0704 -118190.0442 -118190.0626 0.0025 -4.5458
Dipole moment in unit cell = 0.0000 0.0000 -4.6347 D
Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 23 -118190.0702 -118190.0437 -118190.0618 0.0022 -4.5467
Dipole moment in unit cell = 0.0000 0.0000 -4.6303 D
Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 24 -118190.0702 -118190.0456 -118190.0637 0.0019 -4.5482
Dipole moment in unit cell = 0.0000 0.0000 -4.6341 D
Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 25 -118190.0702 -118190.0647 -118190.0829 0.0009 -4.5500
Dipole moment in unit cell = 0.0000 0.0000 -4.6330 D
Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 26 -118190.0701 -118190.0664 -118190.0845 0.0009 -4.5504
Dipole moment in unit cell = 0.0000 0.0000 -4.6360 D
Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: 27 -118190.0701 -118190.0712 -118190.0894 0.0003 -4.5506
Dipole moment in unit cell = 0.0000 0.0000 -4.6338 D
Electric field for dipole correction = 0.000000 0.000000 0.001281 Ry/Bohr/e
siesta: E_KS(eV) = -118190.0719
siesta: Atomic forces (eV/Ang):
1 0.014487 0.140870 0.945999
2 -0.041241 -0.142454 0.252969
3 0.020299 -1.089503 0.510628
4 0.024724 -0.736861 0.718204
5 -0.027862 -0.819640 0.393863
6 -0.276624 1.418493 -0.481557
7 -0.160777 0.471146 0.818234
8 -0.094405 -0.045171 0.327450
9 0.141242 0.420542 0.827591
10 0.124116 -0.117381 0.341542
11 0.010109 -0.875268 0.366375
12 0.335028 1.450997 -0.493567
13 0.164645 1.053027 0.617452
14 -0.038408 0.051107 0.153270
15 0.040830 1.132414 0.703869
16 0.001169 -0.787642 0.325408
17 -0.192129 1.032015 0.621296
18 0.069959 0.076844 0.165480
19 -0.047701 0.123956 0.257910
20 -0.043559 0.194183 0.492767
21 0.159303 0.079803 0.271563
22 -0.713433 0.214500 1.436846
23 -0.097892 0.002749 0.255102
24 0.673746 0.186999 1.433054
25 -0.063580 0.186259 -0.568725
26 0.034489 -0.157863 -0.049469
27 -0.008136 0.161946 -1.048594
28 -0.001126 -0.092686 -0.016696
29 0.073482 0.195669 -0.567511
30 -0.032415 -0.140245 -0.039601
31 0.002017 0.133032 -0.035566
32 -0.003961 -0.075757 -0.544503
33 -0.005426 0.112171 -0.044550
34 0.014862 -0.087880 -1.457692
35 0.007408 0.117319 -0.035670
36 -0.014142 -0.074589 -1.381583
37 0.030313 0.032653 -0.035537
38 -0.007489 -0.163159 0.037654
39 -0.012730 0.041224 -0.062592
40 0.007884 -0.154043 0.027571
41 -0.013716 0.018966 -0.178445
42 0.001377 -0.179688 0.010113
43 -0.008844 0.084654 -0.088157
44 -0.001525 0.267586 -0.162893
45 -0.003519 0.067500 -0.099298
46 0.004765 0.269002 -0.162185
47 0.011960 -0.017842 -0.145778
48 -0.007649 0.092489 -0.448109
49 0.024835 0.027247 0.457468
50 -0.044814 -0.114753 0.320313
51 -0.030665 0.024907 0.462534
52 0.043634 -0.110669 0.321839
53 0.005628 0.046288 0.298423
54 0.002124 -0.144226 0.397235
55 -0.012441 0.199235 0.507924
56 -0.002042 -0.127924 0.194899
57 -0.005165 0.297948 0.564271
58 -0.005811 -0.186192 0.370790
59 0.010851 0.195434 0.511216
60 0.004449 -0.127363 0.158223
61 -0.000363 -0.016716 0.069420
62 0.034663 0.074131 -0.205601
63 0.000255 0.000076 0.032864
64 -0.001181 0.039062 -0.214709
65 0.008843 -0.016847 0.070929
66 -0.026129 0.073342 -0.200403
67 0.007041 -0.244203 -0.297253
68 -0.016763 0.185620 -0.185837
69 0.007616 -0.244133 -0.352827
70 0.001597 0.151584 -0.119765
71 -0.011068 -0.241807 -0.302391
72 0.017876 0.195807 -0.186519
73 0.002525 0.016668 -0.016492
74 -0.007448 -0.013564 0.099858
75 0.002597 0.013043 -0.012797
76 0.004645 -0.007540 0.109923
77 -0.000683 0.015751 -0.018340
78 0.007732 -0.015233 0.093634
79 -0.000606 0.052363 0.107025
80 0.003450 -0.045683 0.052439
81 -0.000487 0.053629 0.100067
82 -0.000282 -0.040626 0.044981
83 0.003780 0.050786 0.111394
84 -0.001646 -0.048147 0.059046
85 0.000867 -0.008111 0.073564
86 0.001880 0.081686 0.033237
87 -0.002986 -0.003939 0.080670
88 -0.006098 0.079884 0.028201
89 0.000004 -0.011326 0.079712
90 0.001236 0.080023 0.028830
91 -0.000331 -0.028656 -0.163779
92 -0.002698 -0.004566 -0.119366
93 0.002359 -0.030155 -0.170132
94 0.003606 -0.005862 -0.119347
95 -0.002960 -0.032792 -0.171320
96 -0.001443 0.001149 -0.118791
97 0.000583 0.034215 0.162340
98 0.001571 0.009929 0.179517
99 -0.000333 0.035007 0.162384
100 0.000004 0.010343 0.179226
101 0.000299 0.033917 0.163229
102 0.000056 0.009977 0.180395
103 0.001691 -0.015175 0.040211
104 0.001579 -0.024397 0.017742
105 -0.000919 -0.014977 0.039532
106 -0.000683 -0.023951 0.015747
107 -0.000339 -0.014063 0.039235
108 0.000245 -0.023245 0.018911
109 -0.000288 -0.171840 -0.167237
110 -0.000058 -0.162834 -0.182404
111 -0.000222 -0.170810 -0.167380
112 -0.000311 -0.162722 -0.181505
113 -0.000562 -0.170158 -0.168244
114 -0.000553 -0.163330 -0.182052
115 -0.000174 0.056755 -0.208746
116 -0.000968 0.080114 -0.203479
117 -0.000069 0.056445 -0.208030
118 -0.000683 0.078467 -0.204947
119 -0.000061 0.054229 -0.209627
120 -0.000218 0.079715 -0.203465
121 -0.000062 0.070751 -0.342521
122 -0.000134 0.062247 -0.337671
123 -0.000101 0.071620 -0.337057
124 0.000204 0.063205 -0.334367
125 0.000077 0.070061 -0.350589
126 0.000166 0.061006 -0.349050
127 -0.000017 -0.029354 -0.205238
128 0.000026 -0.030818 -0.207391
129 0.000019 -0.030213 -0.210197
130 -0.000042 -0.031273 -0.209577
131 0.000012 -0.028261 -0.196959
132 -0.000049 -0.029209 -0.195771
133 -0.180179 -1.559433 -0.643257
134 0.198087 -1.581798 -0.652801
135 -0.030080 0.458947 -2.182332
----------------------------------------
Tot 0.057422 1.116169 -0.814232
----------------------------------------
Max 2.182332
Res 0.337640 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.182332 constrained
Stress-tensor-Voigt (kbar): -16.92 -19.65 -13.06 -0.00 0.71 -0.03
(Free)E + p*V (eV/cell) -118135.3528
Target enthalpy (eV/cell) -118190.0902
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.357 0.970 0.017 0.213 0.375 0.238 0.057 0.038 0.074
0.086 0.053 0.081 0.077 0.078
134 2.363 0.984 0.016 0.213 0.377 0.238 0.056 0.037 0.072
0.085 0.053 0.080 0.075 0.077
135 2.542 1.264 0.007 0.211 0.403 0.235 0.046 0.031 0.049
0.064 0.051 0.063 0.062 0.058
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.681 1.842 -0.028 1.774 1.691 1.631 -0.103 -0.080 -0.070
0.006 0.005 0.004 0.004 0.006
2 6.797 1.841 -0.031 1.674 1.935 1.650 -0.083 -0.148 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.789 1.847 -0.032 1.642 1.918 1.677 -0.066 -0.142 -0.086
0.006 0.006 0.005 0.007 0.008
4 6.712 1.832 -0.022 1.760 1.663 1.704 -0.098 -0.072 -0.082
0.007 0.006 0.005 0.003 0.005
5 6.785 1.848 -0.032 1.642 1.914 1.676 -0.066 -0.142 -0.086
0.006 0.006 0.005 0.007 0.007
6 6.800 1.835 -0.036 1.834 1.701 1.743 -0.127 -0.089 -0.093
0.008 0.008 0.006 0.003 0.006
7 6.649 1.842 -0.022 1.765 1.680 1.594 -0.095 -0.075 -0.062
0.005 0.004 0.004 0.004 0.005
8 6.796 1.841 -0.031 1.681 1.929 1.648 -0.085 -0.147 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.654 1.841 -0.022 1.766 1.682 1.600 -0.096 -0.076 -0.063
0.005 0.005 0.004 0.004 0.005
10 6.796 1.841 -0.031 1.680 1.929 1.649 -0.084 -0.147 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.784 1.849 -0.032 1.642 1.913 1.675 -0.066 -0.142 -0.086
0.006 0.006 0.005 0.007 0.007
12 6.799 1.834 -0.035 1.835 1.701 1.743 -0.127 -0.089 -0.093
0.008 0.008 0.006 0.003 0.006
25 6.821 1.859 -0.046 1.801 1.726 1.761 -0.113 -0.098 -0.104
0.007 0.008 0.006 0.008 0.006
26 6.799 1.858 -0.041 1.742 1.749 1.765 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
27 6.817 1.858 -0.045 1.804 1.713 1.766 -0.112 -0.097 -0.105
0.007 0.008 0.006 0.007 0.006
28 6.816 1.858 -0.044 1.748 1.767 1.768 -0.101 -0.109 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.822 1.859 -0.046 1.801 1.727 1.761 -0.113 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.799 1.858 -0.041 1.743 1.748 1.766 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.817 1.858 -0.044 1.749 1.787 1.745 -0.102 -0.113 -0.099
0.006 0.008 0.006 0.008 0.006
32 6.834 1.859 -0.047 1.791 1.720 1.789 -0.111 -0.093 -0.112
0.007 0.008 0.006 0.008 0.007
33 6.815 1.858 -0.043 1.745 1.788 1.746 -0.101 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.843 1.858 -0.048 1.794 1.728 1.790 -0.113 -0.092 -0.113
0.007 0.008 0.007 0.008 0.007
35 6.815 1.858 -0.043 1.745 1.788 1.746 -0.101 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.841 1.858 -0.048 1.794 1.728 1.789 -0.112 -0.092 -0.113
0.007 0.008 0.007 0.008 0.007
49 6.828 1.854 -0.043 1.778 1.747 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.823 1.854 -0.042 1.768 1.760 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.043 1.777 1.748 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.768 1.760 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.778 1.752 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.767 1.759 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.820 1.855 -0.042 1.758 1.762 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.833 1.855 -0.044 1.775 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.041 1.755 1.758 1.767 -0.102 -0.107 -0.103
0.006 0.007 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.772 1.759 1.766 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.820 1.855 -0.042 1.757 1.763 1.766 -0.102 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.776 1.758 1.772 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.226 0.375 0.262 1.979 1.970 1.968 1.982 1.964 0.006
0.009 0.009 0.006 0.005 0.242 0.244 0.204
14 11.196 0.375 0.231 1.962 1.984 1.973 1.979 1.972 0.006
0.003 0.008 0.007 0.007 0.195 0.238 0.255
15 11.211 0.370 0.257 1.979 1.971 1.967 1.983 1.963 0.007
0.009 0.009 0.006 0.006 0.238 0.244 0.204
16 11.192 0.369 0.236 1.966 1.984 1.973 1.975 1.968 0.006
0.003 0.008 0.008 0.007 0.201 0.237 0.251
17 11.224 0.373 0.263 1.979 1.970 1.968 1.982 1.964 0.006
0.009 0.009 0.006 0.005 0.242 0.244 0.204
18 11.197 0.376 0.230 1.963 1.984 1.973 1.979 1.972 0.006
0.003 0.008 0.007 0.007 0.195 0.237 0.255
19 11.166 0.331 0.236 1.965 1.979 1.975 1.980 1.972 0.007
0.005 0.008 0.005 0.007 0.235 0.232 0.229
20 11.150 0.325 0.286 1.979 1.979 1.960 1.974 1.979 0.003
0.007 0.007 0.008 0.004 0.209 0.213 0.217
21 11.168 0.329 0.237 1.965 1.980 1.975 1.978 1.971 0.007
0.005 0.008 0.005 0.007 0.236 0.234 0.231
22 11.150 0.324 0.282 1.978 1.978 1.958 1.973 1.978 0.004
0.007 0.007 0.008 0.005 0.209 0.213 0.226
23 11.167 0.328 0.238 1.965 1.980 1.975 1.978 1.971 0.007
0.005 0.008 0.005 0.007 0.236 0.234 0.231
24 11.152 0.327 0.280 1.978 1.978 1.959 1.973 1.978 0.004
0.007 0.007 0.008 0.005 0.209 0.214 0.226
37 11.175 0.344 0.232 1.978 1.979 1.973 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.225 0.230 0.232
38 11.193 0.381 0.211 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.227
39 11.175 0.343 0.232 1.978 1.979 1.973 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.225 0.230 0.232
40 11.193 0.381 0.211 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.227
41 11.171 0.336 0.236 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.225 0.231 0.232
42 11.199 0.385 0.210 1.976 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.228
43 11.196 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.222 0.228 0.240
44 11.178 0.327 0.245 1.978 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.235 0.224
45 11.196 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.222 0.228 0.240
46 11.177 0.325 0.246 1.978 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.235 0.224
47 11.204 0.386 0.212 1.974 1.980 1.976 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.241
48 11.172 0.331 0.239 1.978 1.980 1.974 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.234 0.232 0.223
61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.167 0.321 0.243 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
63 11.169 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.167 0.321 0.243 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
68 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
69 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.231
71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
72 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.321 0.243 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 0.232 0.233 0.231
89 11.170 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 284 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.48391648 0.43991570 0.38521342 2 1 O
0.48443703 0.91011700 0.37660166 2 2 O
0.98434104 0.16360586 0.37759710 2 3 O
0.98434085 0.64023517 0.38227649 2 4 O
0.64947238 0.16412904 0.37707380 2 5 O
0.64925345 0.63226867 0.38451253 2 6 O
0.81065383 0.43952265 0.38676356 2 7 O
0.81630173 0.91660123 0.37539250 2 8 O
0.15932884 0.43946640 0.38644744 2 9 O
0.15233604 0.91674618 0.37565916 2 10 O
0.31929029 0.16433529 0.37710097 2 11 O
0.31886164 0.63203779 0.38446693 2 12 O
0.64491426 0.31819327 0.36334726 3 13 Zn
0.65149130 0.83777482 0.36713119 3 14 Zn
0.98383161 0.32310110 0.36480260 3 15 Zn
0.98449232 0.84918942 0.36511793 3 16 Zn
0.32350457 0.31833294 0.36328191 3 17 Zn
0.31708650 0.83781680 0.36714983 3 18 Zn
0.48447311 0.07764141 0.36585210 3 19 Zn
0.48449911 0.59195116 0.35983962 3 20 Zn
0.15068636 0.08459934 0.36564765 3 21 Zn
0.15699961 0.59761544 0.35978620 3 22 Zn
0.81791724 0.08521697 0.36563813 3 23 Zn
0.81155978 0.59743067 0.35995991 3 24 Zn
0.65130630 0.33371693 0.32396713 2 25 O
0.65107311 0.82512443 0.32416485 2 26 O
0.98438031 0.33877982 0.32615994 2 27 O
0.98444788 0.82641269 0.32306235 2 28 O
0.31740661 0.33372931 0.32392233 2 29 O
0.31756422 0.82512415 0.32420362 2 30 O
0.48442339 0.08050790 0.32223084 2 31 O
0.48439125 0.58070019 0.32115092 2 32 O
0.14957611 0.08290442 0.32205385 2 33 O
0.15200006 0.57986293 0.32166100 2 34 O
0.81909280 0.08294957 0.32202001 2 35 O
0.81673526 0.57977509 0.32173988 2 36 O
0.81810684 0.41135562 0.30858122 3 37 Zn
0.81730341 0.91405440 0.30958538 3 38 Zn
0.15054336 0.41133185 0.30860980 3 39 Zn
0.15144609 0.91402962 0.30957109 3 40 Zn
0.48441225 0.41109623 0.30839366 3 41 Zn
0.48434969 0.91262513 0.30971589 3 42 Zn
0.65095035 0.16127512 0.30864870 3 43 Zn
0.65150380 0.66648871 0.30698782 3 44 Zn
0.31783373 0.16136809 0.30872397 3 45 Zn
0.31731997 0.66668584 0.30699904 3 46 Zn
0.98434199 0.16877537 0.30916885 3 47 Zn
0.98435707 0.66496854 0.30776606 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.32040783 0.51703316 0.40334724 1 133 Al
0.64612744 0.51772254 0.40357939 1 134 Al
0.98505104 0.52260290 0.40745850 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 8
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -9.7030 D
Electric field for dipole correction = 0.000000 0.000000 0.002682 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.1025 -118190.5382 -118190.5565 0.4627 -3.4130
Dipole moment in unit cell = 0.0000 0.0000 54.1389 D
Electric field for dipole correction = 0.000000 0.000000 -0.014964 Ry/Bohr/e
siesta: 2 -118823.3776 -118170.7664 -118170.7795 13.4771 0.9271
Dipole moment in unit cell = 0.0000 0.0000 -9.0346 D
Electric field for dipole correction = 0.000000 0.000000 0.002497 Ry/Bohr/e
siesta: 3 -118190.7219 -118190.5259 -118190.6065 0.3827 -3.4680
Dipole moment in unit cell = 0.0000 0.0000 -7.1438 D
Electric field for dipole correction = 0.000000 0.000000 0.001975 Ry/Bohr/e
siesta: 4 -118190.0479 -118190.4608 -118190.4865 0.2440 -3.7496
Dipole moment in unit cell = 0.0000 0.0000 -6.0162 D
Electric field for dipole correction = 0.000000 0.000000 0.001663 Ry/Bohr/e
siesta: 5 -118189.7966 -118190.3876 -118190.4112 0.1940 -3.9635
Dipole moment in unit cell = 0.0000 0.0000 -4.0656 D
Electric field for dipole correction = 0.000000 0.000000 0.001124 Ry/Bohr/e
siesta: 6 -118189.5920 -118190.1802 -118190.1996 0.1278 -4.3632
Dipole moment in unit cell = 0.0000 0.0000 -3.1617 D
Electric field for dipole correction = 0.000000 0.000000 0.000874 Ry/Bohr/e
siesta: 7 -118189.5914 -118189.9939 -118190.0133 0.1037 -4.5474
Dipole moment in unit cell = 0.0000 0.0000 -3.8980 D
Electric field for dipole correction = 0.000000 0.000000 0.001077 Ry/Bohr/e
siesta: 8 -118189.5243 -118189.9214 -118189.9468 0.0905 -4.4353
Dipole moment in unit cell = 0.0000 0.0000 -5.4310 D
Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: 9 -118189.5090 -118189.7337 -118189.7563 0.0628 -4.1584
Dipole moment in unit cell = 0.0000 0.0000 -5.4342 D
Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 10 -118189.4921 -118189.7573 -118189.7796 0.0644 -4.1672
Dipole moment in unit cell = 0.0000 0.0000 -5.7917 D
Electric field for dipole correction = 0.000000 0.000000 0.001601 Ry/Bohr/e
siesta: 11 -118189.4778 -118189.7381 -118189.7616 0.0579 -4.1080
Dipole moment in unit cell = 0.0000 0.0000 -5.5033 D
Electric field for dipole correction = 0.000000 0.000000 0.001521 Ry/Bohr/e
siesta: 12 -118189.4769 -118189.4123 -118189.4328 0.0168 -4.1352
Dipole moment in unit cell = 0.0000 0.0000 -5.5056 D
Electric field for dipole correction = 0.000000 0.000000 0.001522 Ry/Bohr/e
siesta: 13 -118189.4763 -118189.3959 -118189.4153 0.0167 -4.1351
Dipole moment in unit cell = 0.0000 0.0000 -5.4629 D
Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: 14 -118189.4503 -118189.3060 -118189.3254 0.0124 -4.1856
Dipole moment in unit cell = 0.0000 0.0000 -5.4632 D
Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: 15 -118189.4492 -118189.3025 -118189.3219 0.0120 -4.1887
Dipole moment in unit cell = 0.0000 0.0000 -5.5572 D
Electric field for dipole correction = 0.000000 0.000000 0.001536 Ry/Bohr/e
siesta: 16 -118189.4465 -118189.3281 -118189.3474 0.0095 -4.1698
Dipole moment in unit cell = 0.0000 0.0000 -5.5658 D
Electric field for dipole correction = 0.000000 0.000000 0.001538 Ry/Bohr/e
siesta: 17 -118189.4463 -118189.3281 -118189.3475 0.0093 -4.1689
Dipole moment in unit cell = 0.0000 0.0000 -5.4690 D
Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e
siesta: 18 -118189.4461 -118189.3619 -118189.3813 0.0063 -4.1826
Dipole moment in unit cell = 0.0000 0.0000 -5.4748 D
Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e
siesta: 19 -118189.4461 -118189.3655 -118189.3849 0.0061 -4.1812
Dipole moment in unit cell = 0.0000 0.0000 -5.4395 D
Electric field for dipole correction = 0.000000 0.000000 0.001503 Ry/Bohr/e
siesta: 20 -118189.4458 -118189.3838 -118189.4032 0.0048 -4.1900
Dipole moment in unit cell = 0.0000 0.0000 -5.3812 D
Electric field for dipole correction = 0.000000 0.000000 0.001487 Ry/Bohr/e
siesta: 21 -118189.4459 -118189.4079 -118189.4273 0.0027 -4.2036
Dipole moment in unit cell = 0.0000 0.0000 -5.3896 D
Electric field for dipole correction = 0.000000 0.000000 0.001490 Ry/Bohr/e
siesta: 22 -118189.4457 -118189.4296 -118189.4490 0.0007 -4.2056
Dipole moment in unit cell = 0.0000 0.0000 -5.3903 D
Electric field for dipole correction = 0.000000 0.000000 0.001490 Ry/Bohr/e
siesta: 23 -118189.4457 -118189.4323 -118189.4518 0.0007 -4.2059
Dipole moment in unit cell = 0.0000 0.0000 -5.3864 D
Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e
siesta: 24 -118189.4457 -118189.4378 -118189.4572 0.0004 -4.2067
Dipole moment in unit cell = 0.0000 0.0000 -5.3855 D
Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e
siesta: E_KS(eV) = -118189.4385
siesta: Atomic forces (eV/Ang):
1 0.013879 -0.205477 0.542791
2 -0.030145 -0.227453 0.234088
3 0.018443 0.715586 0.091618
4 0.021076 0.413819 -0.585291
5 -0.073420 0.007818 0.162388
6 -0.150558 5.601326 -3.571310
7 -0.053803 0.242337 0.437461
8 -0.017164 -0.286316 0.295577
9 -0.004528 0.175709 0.444248
10 0.050568 -0.354863 0.293642
11 0.054570 -0.030450 0.127013
12 0.248100 5.704015 -3.570729
13 0.126378 0.221917 1.275213
14 -0.005391 0.038689 0.199391
15 0.038957 -0.470797 2.078562
16 -0.002846 -0.622533 0.473955
17 -0.163696 0.174304 1.310082
18 0.021419 0.052329 0.222999
19 -0.043760 0.073288 0.300543
20 -0.039292 0.418583 0.561863
21 0.205901 0.043963 0.279251
22 -0.685827 0.020043 1.522429
23 -0.147307 -0.018754 0.262977
24 0.646147 0.005401 1.477058
25 -0.055403 0.196399 -0.763446
26 0.031726 -0.128239 -0.160408
27 -0.006540 0.174484 -1.553175
28 -0.001498 -0.094179 -0.109641
29 0.064009 0.202077 -0.778762
30 -0.030502 -0.109159 -0.149200
31 -0.001509 0.118463 -0.108740
32 -0.004044 -0.071449 -0.525687
33 0.017026 0.118918 -0.148337
34 0.012347 -0.031528 -1.063553
35 -0.010694 0.125595 -0.139363
36 -0.011120 -0.017099 -1.008791
37 -0.024183 0.018966 -0.085858
38 -0.021220 -0.154828 0.110472
39 0.034986 0.022153 -0.101155
40 0.016936 -0.148189 0.099899
41 -0.004514 0.033177 -0.178498
42 0.006089 -0.175217 0.074130
43 0.010698 0.070726 -0.047374
44 -0.031078 0.328454 -0.112785
45 -0.021021 0.051722 -0.050354
46 0.036647 0.329672 -0.106349
47 0.007187 -0.084745 -0.097421
48 -0.009494 0.158788 -0.470503
49 0.028877 0.026537 0.421813
50 -0.042688 -0.128977 0.303586
51 -0.034414 0.023950 0.429283
52 0.041790 -0.124895 0.305769
53 0.005212 0.054319 0.263912
54 0.001859 -0.156992 0.382589
55 -0.013096 0.226029 0.482066
56 -0.006224 -0.142921 0.129072
57 -0.005277 0.324153 0.540141
58 -0.005900 -0.195553 0.286457
59 0.011577 0.222540 0.488944
60 0.008808 -0.142086 0.088071
61 -0.002379 -0.021132 0.075717
62 0.031912 0.081608 -0.225242
63 0.000075 -0.003912 0.038570
64 -0.000785 0.048695 -0.237092
65 0.011021 -0.021141 0.077422
66 -0.023748 0.080308 -0.219977
67 0.005657 -0.269540 -0.320284
68 -0.016055 0.206845 -0.191412
69 0.007953 -0.267899 -0.379516
70 0.001548 0.173791 -0.128179
71 -0.010052 -0.267204 -0.325136
72 0.017199 0.216536 -0.191581
73 0.002751 0.018027 -0.018425
74 -0.007299 -0.016045 0.110218
75 0.002590 0.014314 -0.015518
76 0.004626 -0.010290 0.119701
77 -0.000925 0.017082 -0.020238
78 0.007634 -0.017627 0.104076
79 -0.000510 0.058023 0.114243
80 0.003278 -0.049987 0.051915
81 -0.000504 0.058843 0.106996
82 -0.000272 -0.045133 0.044565
83 0.003710 0.056466 0.118695
84 -0.001521 -0.052400 0.058448
85 0.000864 -0.012926 0.073401
86 0.001852 0.087417 0.028390
87 -0.002764 -0.008925 0.080899
88 -0.005877 0.085582 0.023715
89 -0.000220 -0.016358 0.079933
90 0.001037 0.085727 0.024439
91 -0.000308 -0.030272 -0.169263
92 -0.002591 -0.003678 -0.118682
93 0.002375 -0.031731 -0.175657
94 0.003481 -0.004979 -0.118646
95 -0.002992 -0.034191 -0.176944
96 -0.001422 0.002198 -0.117993
97 0.000500 0.035713 0.162688
98 0.001506 0.008541 0.181611
99 -0.000332 0.036441 0.162783
100 0.000006 0.008914 0.181365
101 0.000369 0.035422 0.163569
102 0.000080 0.008567 0.182486
103 0.001691 -0.014774 0.042333
104 0.001623 -0.024689 0.017014
105 -0.000910 -0.014622 0.041586
106 -0.000692 -0.024287 0.014944
107 -0.000360 -0.013690 0.041365
108 0.000216 -0.023530 0.018206
109 -0.000294 -0.172697 -0.167242
110 -0.000059 -0.162548 -0.183964
111 -0.000190 -0.171635 -0.167426
112 -0.000285 -0.162423 -0.183106
113 -0.000590 -0.170989 -0.168299
114 -0.000580 -0.163028 -0.183642
115 -0.000172 0.055657 -0.209713
116 -0.000972 0.081583 -0.203812
117 -0.000099 0.055341 -0.208993
118 -0.000716 0.079938 -0.205260
119 -0.000031 0.053126 -0.210581
120 -0.000180 0.081186 -0.203778
121 -0.000049 0.071244 -0.342491
122 -0.000134 0.061772 -0.337386
123 -0.000101 0.072114 -0.337019
124 0.000205 0.062730 -0.334070
125 0.000044 0.070583 -0.350548
126 0.000159 0.060535 -0.348764
127 -0.000017 -0.029348 -0.205306
128 0.000027 -0.030894 -0.207448
129 0.000021 -0.030205 -0.210265
130 -0.000042 -0.031346 -0.209634
131 0.000010 -0.028252 -0.197028
132 -0.000050 -0.029282 -0.195827
133 -0.265333 -5.542610 2.663657
134 0.279756 -5.532936 2.653915
135 -0.030159 -0.639603 -1.015081
----------------------------------------
Tot 0.036265 0.645663 -0.364984
----------------------------------------
Max 5.704015
Res 0.695553 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 5.704015 constrained
Stress-tensor-Voigt (kbar): -18.29 -22.27 -15.82 -0.04 2.77 -0.03
(Free)E + p*V (eV/cell) -118127.2769
Target enthalpy (eV/cell) -118189.4580
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.213 0.799 0.028 0.211 0.352 0.230 0.047 0.034 0.087
0.101 0.058 0.093 0.084 0.088
134 2.220 0.813 0.027 0.211 0.353 0.232 0.046 0.034 0.085
0.100 0.057 0.093 0.083 0.086
135 2.451 1.137 0.012 0.209 0.400 0.233 0.049 0.029 0.057
0.074 0.050 0.074 0.065 0.062
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.687 1.834 -0.028 1.785 1.687 1.637 -0.105 -0.081 -0.068
0.006 0.005 0.004 0.004 0.005
2 6.801 1.841 -0.031 1.665 1.928 1.668 -0.083 -0.148 -0.070
0.007 0.006 0.004 0.007 0.006
3 6.779 1.852 -0.033 1.629 1.898 1.694 -0.071 -0.141 -0.082
0.006 0.006 0.005 0.007 0.007
4 6.750 1.830 -0.026 1.808 1.679 1.709 -0.111 -0.081 -0.084
0.007 0.007 0.005 0.003 0.005
5 6.781 1.851 -0.032 1.627 1.897 1.700 -0.067 -0.140 -0.085
0.006 0.006 0.005 0.007 0.007
6 6.873 1.850 -0.048 1.906 1.731 1.752 -0.150 -0.103 -0.097
0.008 0.009 0.006 0.003 0.006
7 6.644 1.832 -0.018 1.770 1.673 1.593 -0.095 -0.075 -0.058
0.005 0.005 0.003 0.003 0.005
8 6.801 1.840 -0.031 1.670 1.927 1.666 -0.084 -0.147 -0.070
0.007 0.006 0.004 0.007 0.006
9 6.651 1.832 -0.019 1.772 1.676 1.600 -0.096 -0.076 -0.060
0.005 0.005 0.003 0.004 0.005
10 6.801 1.841 -0.031 1.669 1.925 1.667 -0.084 -0.147 -0.070
0.007 0.006 0.004 0.007 0.006
11 6.780 1.851 -0.032 1.626 1.896 1.700 -0.067 -0.140 -0.086
0.006 0.006 0.005 0.007 0.007
12 6.872 1.849 -0.048 1.907 1.730 1.751 -0.150 -0.102 -0.097
0.008 0.009 0.006 0.003 0.006
25 6.821 1.860 -0.047 1.807 1.718 1.761 -0.114 -0.096 -0.104
0.007 0.008 0.006 0.008 0.007
26 6.798 1.858 -0.041 1.738 1.746 1.770 -0.098 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
27 6.824 1.860 -0.047 1.813 1.707 1.770 -0.115 -0.093 -0.106
0.007 0.008 0.007 0.008 0.006
28 6.815 1.859 -0.044 1.744 1.765 1.773 -0.100 -0.109 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.822 1.861 -0.047 1.807 1.720 1.761 -0.114 -0.096 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.798 1.858 -0.041 1.738 1.746 1.771 -0.098 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.815 1.859 -0.044 1.745 1.788 1.745 -0.101 -0.113 -0.098
0.006 0.008 0.006 0.008 0.006
32 6.830 1.860 -0.047 1.792 1.710 1.791 -0.111 -0.090 -0.112
0.007 0.008 0.006 0.008 0.007
33 6.813 1.859 -0.043 1.740 1.789 1.745 -0.101 -0.113 -0.098
0.006 0.008 0.005 0.008 0.006
34 6.839 1.860 -0.049 1.794 1.722 1.791 -0.112 -0.092 -0.113
0.007 0.008 0.007 0.008 0.007
35 6.813 1.859 -0.043 1.740 1.790 1.745 -0.101 -0.113 -0.098
0.006 0.008 0.005 0.008 0.006
36 6.838 1.860 -0.048 1.793 1.721 1.791 -0.112 -0.092 -0.112
0.007 0.008 0.007 0.008 0.007
49 6.829 1.854 -0.043 1.779 1.747 1.774 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.823 1.854 -0.042 1.767 1.760 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.829 1.854 -0.043 1.779 1.747 1.774 -0.107 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.768 1.760 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.833 1.854 -0.043 1.779 1.751 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.821 1.855 -0.042 1.767 1.759 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.820 1.855 -0.042 1.757 1.763 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.834 1.855 -0.044 1.776 1.758 1.772 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.041 1.754 1.758 1.768 -0.102 -0.107 -0.103
0.006 0.007 0.006 0.008 0.007
58 6.829 1.855 -0.043 1.773 1.759 1.767 -0.107 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.820 1.855 -0.042 1.757 1.763 1.767 -0.102 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.777 1.758 1.772 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.255 0.412 0.256 1.981 1.970 1.966 1.982 1.964 0.006
0.009 0.009 0.006 0.005 0.244 0.242 0.203
14 11.207 0.378 0.237 1.966 1.985 1.973 1.979 1.970 0.006
0.003 0.008 0.007 0.006 0.191 0.237 0.261
15 11.241 0.421 0.241 1.981 1.971 1.964 1.983 1.967 0.006
0.010 0.009 0.006 0.006 0.238 0.239 0.199
16 11.204 0.378 0.239 1.969 1.985 1.974 1.978 1.967 0.006
0.002 0.007 0.007 0.006 0.194 0.235 0.257
17 11.253 0.410 0.257 1.981 1.970 1.965 1.982 1.964 0.006
0.009 0.009 0.006 0.005 0.244 0.242 0.203
18 11.208 0.379 0.237 1.966 1.985 1.974 1.980 1.970 0.006
0.003 0.008 0.007 0.006 0.191 0.237 0.261
19 11.173 0.331 0.236 1.974 1.979 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.235 0.231 0.232
20 11.165 0.354 0.282 1.980 1.979 1.957 1.975 1.980 0.003
0.008 0.007 0.008 0.004 0.207 0.210 0.211
21 11.174 0.325 0.240 1.974 1.980 1.975 1.979 1.970 0.006
0.004 0.007 0.005 0.006 0.236 0.233 0.234
22 11.170 0.366 0.268 1.980 1.978 1.957 1.973 1.978 0.003
0.008 0.008 0.009 0.005 0.205 0.211 0.221
23 11.173 0.324 0.240 1.974 1.980 1.975 1.979 1.970 0.006
0.004 0.007 0.005 0.006 0.236 0.233 0.234
24 11.172 0.369 0.265 1.980 1.978 1.957 1.973 1.978 0.003
0.008 0.008 0.009 0.005 0.205 0.212 0.221
37 11.171 0.337 0.236 1.978 1.979 1.973 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.225 0.230 0.231
38 11.198 0.387 0.208 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.226
39 11.170 0.336 0.237 1.978 1.979 1.973 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.224 0.230 0.231
40 11.198 0.387 0.208 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.226
41 11.169 0.332 0.239 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.224 0.231 0.232
42 11.204 0.391 0.207 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.228
43 11.200 0.377 0.218 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.242
44 11.177 0.322 0.249 1.978 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.235 0.224
45 11.200 0.377 0.218 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.242
46 11.176 0.320 0.250 1.978 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.235 0.224
47 11.208 0.387 0.213 1.974 1.980 1.976 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.220 0.228 0.243
48 11.171 0.324 0.244 1.978 1.979 1.974 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.235 0.233 0.223
61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.167 0.320 0.243 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
63 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.165 0.317 0.245 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
65 11.168 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.167 0.320 0.243 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
68 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
69 11.179 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.234 0.225
70 11.174 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.231
71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
72 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 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 0.232 0.233 0.231
89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 0.233 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 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
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 11.173 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
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 11.173 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
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 11.173 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
115 11.169 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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 287 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.48396297 0.43682715 0.38402684 2 1 O
0.48445765 0.91058333 0.37649166 2 2 O
0.98432580 0.16779061 0.37717676 2 3 O
0.98432569 0.64547650 0.38096571 2 4 O
0.64942638 0.16562992 0.37679372 2 5 O
0.64969091 0.63659508 0.38343283 2 6 O
0.81077125 0.43641797 0.38547177 2 7 O
0.81656342 0.91685232 0.37525628 2 8 O
0.15889289 0.43634881 0.38513428 2 9 O
0.15206577 0.91701631 0.37551411 2 10 O
0.31933995 0.16585417 0.37682321 2 11 O
0.31846626 0.63635844 0.38339105 2 12 O
0.64570397 0.31821478 0.36368766 3 13 Zn
0.65160340 0.83656900 0.36718421 3 14 Zn
0.98381695 0.32255741 0.36564244 3 15 Zn
0.98448044 0.84806334 0.36516604 3 16 Zn
0.32282163 0.31828479 0.36362562 3 17 Zn
0.31694661 0.83657509 0.36720047 3 18 Zn
0.48449859 0.07756380 0.36581072 3 19 Zn
0.48452460 0.59129608 0.36003595 3 20 Zn
0.15054472 0.08475674 0.36560400 3 21 Zn
0.15653231 0.59591217 0.36008509 3 22 Zn
0.81802070 0.08535521 0.36559391 3 23 Zn
0.81205403 0.59574397 0.36025323 3 24 Zn
0.65126902 0.33302370 0.32395222 2 25 O
0.65104907 0.82564338 0.32408343 2 26 O
0.98437125 0.33817068 0.32619958 2 27 O
0.98443931 0.82693774 0.32296325 2 28 O
0.31745080 0.33299776 0.32389457 2 29 O
0.31759724 0.82565889 0.32412009 2 30 O
0.48441242 0.08032671 0.32225302 2 31 O
0.48439187 0.58076831 0.32121481 2 32 O
0.14961505 0.08275771 0.32206822 2 33 O
0.15203617 0.58007055 0.32203398 2 34 O
0.81907494 0.08281487 0.32203510 2 35 O
0.81669342 0.57999628 0.32209964 2 36 O
0.81804155 0.41143258 0.30870707 3 37 Zn
0.81723794 0.91404251 0.30959707 3 38 Zn
0.15060156 0.41139297 0.30873072 3 39 Zn
0.15150414 0.91401225 0.30958144 3 40 Zn
0.48442579 0.41118296 0.30851829 3 41 Zn
0.48435605 0.91263788 0.30972256 3 42 Zn
0.65097217 0.16141986 0.30868864 3 43 Zn
0.65153624 0.66603765 0.30711787 3 44 Zn
0.31781275 0.16149530 0.30875620 3 45 Zn
0.31728125 0.66623632 0.30713484 3 46 Zn
0.98434651 0.16904052 0.30921823 3 47 Zn
0.98435631 0.66468456 0.30796348 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31996027 0.51558131 0.40501796 1 133 Al
0.64647382 0.51638665 0.40526510 1 134 Al
0.98513627 0.51994801 0.40859001 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 9
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 2.3982 D
Electric field for dipole correction = 0.000000 0.000000 -0.000663 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118196.0244 -118188.2930 -118188.3125 0.7564 -4.0676
Dipole moment in unit cell = 0.0000 0.0000 -195.1515 D
Electric field for dipole correction = 0.000000 0.000000 0.053940 Ry/Bohr/e
siesta: 2 -126457.1748 -118051.9906 -118052.0206 68.4650 -4.4185
Dipole moment in unit cell = 0.0000 0.0000 0.4153 D
Electric field for dipole correction = 0.000000 0.000000 -0.000115 Ry/Bohr/e
siesta: 3 -118193.7822 -118188.3565 -118188.5176 0.7476 -4.3159
Dipole moment in unit cell = 0.0000 0.0000 -3.2623 D
Electric field for dipole correction = 0.000000 0.000000 0.000902 Ry/Bohr/e
siesta: 4 -118191.4059 -118188.4078 -118188.4542 0.5640 -4.2481
Dipole moment in unit cell = 0.0000 0.0000 -3.1657 D
Electric field for dipole correction = 0.000000 0.000000 0.000875 Ry/Bohr/e
siesta: 5 -118191.2371 -118188.4275 -118188.5094 0.4274 -4.3005
Dipole moment in unit cell = 0.0000 0.0000 -3.1290 D
Electric field for dipole correction = 0.000000 0.000000 0.000865 Ry/Bohr/e
siesta: 6 -118190.9924 -118188.4691 -118188.5280 0.3874 -4.3880
Dipole moment in unit cell = 0.0000 0.0000 -3.0722 D
Electric field for dipole correction = 0.000000 0.000000 0.000849 Ry/Bohr/e
siesta: 7 -118190.3770 -118188.6384 -118188.6859 0.1453 -4.6259
Dipole moment in unit cell = 0.0000 0.0000 -4.0988 D
Electric field for dipole correction = 0.000000 0.000000 0.001133 Ry/Bohr/e
siesta: 8 -118190.3167 -118188.6856 -118188.7181 0.1087 -4.6400
Dipole moment in unit cell = 0.0000 0.0000 -4.3239 D
Electric field for dipole correction = 0.000000 0.000000 0.001195 Ry/Bohr/e
siesta: 9 -118190.2916 -118188.6904 -118188.7110 0.1079 -4.6115
Dipole moment in unit cell = 0.0000 0.0000 -5.9854 D
Electric field for dipole correction = 0.000000 0.000000 0.001654 Ry/Bohr/e
siesta: 10 -118190.1960 -118188.7432 -118188.7630 0.0969 -4.3372
Dipole moment in unit cell = 0.0000 0.0000 -6.2571 D
Electric field for dipole correction = 0.000000 0.000000 0.001729 Ry/Bohr/e
siesta: 11 -118190.1807 -118188.7935 -118188.8107 0.0907 -4.3269
Dipole moment in unit cell = 0.0000 0.0000 -6.4151 D
Electric field for dipole correction = 0.000000 0.000000 0.001773 Ry/Bohr/e
siesta: 12 -118190.2322 -118189.0084 -118189.0317 0.0648 -4.2800
Dipole moment in unit cell = 0.0000 0.0000 -5.3470 D
Electric field for dipole correction = 0.000000 0.000000 0.001478 Ry/Bohr/e
siesta: 13 -118190.1623 -118189.2612 -118189.2806 0.0408 -4.4914
Dipole moment in unit cell = 0.0000 0.0000 -4.8462 D
Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 14 -118190.1742 -118189.3412 -118189.3648 0.0532 -4.5363
Dipole moment in unit cell = 0.0000 0.0000 -4.8922 D
Electric field for dipole correction = 0.000000 0.000000 0.001352 Ry/Bohr/e
siesta: 15 -118190.1712 -118189.3577 -118189.3763 0.0504 -4.5310
Dipole moment in unit cell = 0.0000 0.0000 -4.9747 D
Electric field for dipole correction = 0.000000 0.000000 0.001375 Ry/Bohr/e
siesta: 16 -118190.1272 -118189.8537 -118189.8726 0.0245 -4.5080
Dipole moment in unit cell = 0.0000 0.0000 -5.0012 D
Electric field for dipole correction = 0.000000 0.000000 0.001382 Ry/Bohr/e
siesta: 17 -118190.1274 -118189.8878 -118189.9114 0.0202 -4.4905
Dipole moment in unit cell = 0.0000 0.0000 -4.8147 D
Electric field for dipole correction = 0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: 18 -118190.1208 -118190.0060 -118190.0274 0.0113 -4.5089
Dipole moment in unit cell = 0.0000 0.0000 -4.7724 D
Electric field for dipole correction = 0.000000 0.000000 0.001319 Ry/Bohr/e
siesta: 19 -118190.1232 -118190.0533 -118190.0745 0.0139 -4.5027
Dipole moment in unit cell = 0.0000 0.0000 -4.7635 D
Electric field for dipole correction = 0.000000 0.000000 0.001317 Ry/Bohr/e
siesta: 20 -118190.1235 -118190.0651 -118190.0848 0.0118 -4.5027
Dipole moment in unit cell = 0.0000 0.0000 -4.7503 D
Electric field for dipole correction = 0.000000 0.000000 0.001313 Ry/Bohr/e
siesta: 21 -118190.1231 -118190.0853 -118190.1041 0.0104 -4.5124
Dipole moment in unit cell = 0.0000 0.0000 -4.8091 D
Electric field for dipole correction = 0.000000 0.000000 0.001329 Ry/Bohr/e
siesta: 22 -118190.1199 -118190.0926 -118190.1116 0.0052 -4.5178
Dipole moment in unit cell = 0.0000 0.0000 -4.8141 D
Electric field for dipole correction = 0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: 23 -118190.1196 -118190.1094 -118190.1301 0.0039 -4.5199
Dipole moment in unit cell = 0.0000 0.0000 -4.8183 D
Electric field for dipole correction = 0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 24 -118190.1194 -118190.1088 -118190.1297 0.0035 -4.5201
Dipole moment in unit cell = 0.0000 0.0000 -4.8477 D
Electric field for dipole correction = 0.000000 0.000000 0.001340 Ry/Bohr/e
siesta: 25 -118190.1197 -118190.1084 -118190.1295 0.0044 -4.5127
Dipole moment in unit cell = 0.0000 0.0000 -4.8065 D
Electric field for dipole correction = 0.000000 0.000000 0.001329 Ry/Bohr/e
siesta: 26 -118190.1188 -118190.1128 -118190.1335 0.0008 -4.5226
Dipole moment in unit cell = 0.0000 0.0000 -4.7965 D
Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 27 -118190.1188 -118190.1177 -118190.1392 0.0009 -4.5238
Dipole moment in unit cell = 0.0000 0.0000 -4.7945 D
Electric field for dipole correction = 0.000000 0.000000 0.001325 Ry/Bohr/e
siesta: 28 -118190.1190 -118190.1186 -118190.1402 0.0008 -4.5231
Dipole moment in unit cell = 0.0000 0.0000 -4.7905 D
Electric field for dipole correction = 0.000000 0.000000 0.001324 Ry/Bohr/e
siesta: 29 -118190.1191 -118190.1182 -118190.1395 0.0010 -4.5236
Dipole moment in unit cell = 0.0000 0.0000 -4.7959 D
Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 30 -118190.1190 -118190.1202 -118190.1415 0.0005 -4.5232
Dipole moment in unit cell = 0.0000 0.0000 -4.7981 D
Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 31 -118190.1189 -118190.1197 -118190.1411 0.0006 -4.5229
Dipole moment in unit cell = 0.0000 0.0000 -4.7986 D
Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 32 -118190.1189 -118190.1196 -118190.1409 0.0006 -4.5230
Dipole moment in unit cell = 0.0000 0.0000 -4.7977 D
Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: 33 -118190.1189 -118190.1206 -118190.1420 0.0002 -4.5223
Dipole moment in unit cell = 0.0000 0.0000 -4.7979 D
Electric field for dipole correction = 0.000000 0.000000 0.001326 Ry/Bohr/e
siesta: E_KS(eV) = -118190.1207
siesta: Atomic forces (eV/Ang):
1 0.010806 0.096716 0.871959
2 -0.039136 -0.152647 0.248999
3 0.020508 -0.687593 0.424569
4 0.024436 -0.614441 0.552724
5 -0.033443 -0.658273 0.347358
6 -0.252412 1.910640 -0.880899
7 -0.145244 0.446794 0.777707
8 -0.080810 -0.083428 0.322647
9 0.132032 0.391661 0.748332
10 0.111791 -0.155052 0.334284
11 0.015313 -0.710167 0.318289
12 0.313037 1.951964 -0.895273
13 0.157794 0.897864 0.737209
14 -0.033223 0.059018 0.161183
15 0.038030 0.781429 0.990495
16 -0.000855 -0.767687 0.352533
17 -0.187261 0.871869 0.752155
18 0.058190 0.083345 0.178496
19 -0.047944 0.105695 0.264387
20 -0.045818 0.223477 0.504832
21 0.167540 0.062871 0.274035
22 -0.703986 0.187959 1.447584
23 -0.103010 -0.009721 0.258644
24 0.665948 0.176071 1.427391
25 -0.062654 0.186708 -0.598572
26 0.033569 -0.152944 -0.069818
27 -0.007840 0.160934 -1.126929
28 -0.001214 -0.093708 -0.034924
29 0.072418 0.195352 -0.600313
30 -0.031942 -0.135246 -0.059963
31 0.001482 0.132518 -0.047358
32 -0.003957 -0.075568 -0.538797
33 -0.000924 0.116021 -0.062329
34 0.015034 -0.077589 -1.383572
35 0.003848 0.121680 -0.053564
36 -0.014026 -0.065040 -1.312568
37 0.021647 0.036131 -0.047906
38 -0.008654 -0.164620 0.052638
39 -0.004400 0.043444 -0.065622
40 0.008626 -0.155370 0.042052
41 -0.013469 0.022292 -0.176202
42 0.001056 -0.180529 0.022375
43 -0.004889 0.087152 -0.080465
44 -0.009616 0.280504 -0.154103
45 -0.006741 0.063097 -0.095091
46 0.014666 0.280974 -0.153335
47 0.011434 -0.034689 -0.136609
48 -0.010048 0.105234 -0.459406
49 0.025456 0.026331 0.451359
50 -0.044622 -0.116814 0.316335
51 -0.031268 0.023921 0.456843
52 0.043493 -0.112735 0.317972
53 0.005560 0.047095 0.292740
54 0.002101 -0.146059 0.394040
55 -0.012643 0.204721 0.503642
56 -0.002999 -0.131053 0.182290
57 -0.005151 0.303317 0.560048
58 -0.005847 -0.188362 0.354240
59 0.011050 0.200980 0.507548
60 0.005445 -0.130414 0.144821
61 -0.000690 -0.018392 0.070674
62 0.034329 0.076313 -0.209047
63 0.000210 -0.001353 0.033839
64 -0.001101 0.041600 -0.218745
65 0.009209 -0.018492 0.072211
66 -0.025868 0.075416 -0.203817
67 0.006742 -0.249145 -0.301845
68 -0.016831 0.189915 -0.186202
69 0.007697 -0.248818 -0.357986
70 0.001585 0.155968 -0.120385
71 -0.010850 -0.246759 -0.306941
72 0.017952 0.200001 -0.186769
73 0.002566 0.017209 -0.016905
74 -0.007437 -0.014278 0.101852
75 0.002604 0.013547 -0.013307
76 0.004658 -0.008291 0.111869
77 -0.000710 0.016295 -0.018760
78 0.007733 -0.015910 0.095647
79 -0.000586 0.053433 0.108803
80 0.003434 -0.046501 0.052035
81 -0.000471 0.054622 0.101795
82 -0.000271 -0.041459 0.044541
83 0.003754 0.051848 0.113183
84 -0.001663 -0.048962 0.058634
85 0.000864 -0.009188 0.073371
86 0.001870 0.082940 0.032262
87 -0.002966 -0.005060 0.080526
88 -0.006071 0.081109 0.027239
89 -0.000017 -0.012456 0.079563
90 0.001218 0.081245 0.027888
91 -0.000337 -0.028787 -0.165093
92 -0.002703 -0.004590 -0.119077
93 0.002375 -0.030282 -0.171454
94 0.003607 -0.005889 -0.119053
95 -0.002970 -0.032899 -0.172663
96 -0.001440 0.001139 -0.118526
97 0.000569 0.034567 0.162550
98 0.001571 0.009666 0.179998
99 -0.000334 0.035341 0.162619
100 0.000007 0.010058 0.179703
101 0.000321 0.034263 0.163463
102 0.000048 0.009686 0.180877
103 0.001697 -0.015171 0.040790
104 0.001570 -0.024339 0.017630
105 -0.000924 -0.014973 0.040135
106 -0.000672 -0.023933 0.015618
107 -0.000325 -0.014043 0.039814
108 0.000243 -0.023200 0.018790
109 -0.000288 -0.172092 -0.167372
110 -0.000060 -0.162778 -0.182789
111 -0.000215 -0.171054 -0.167519
112 -0.000315 -0.162667 -0.181894
113 -0.000565 -0.170410 -0.168383
114 -0.000552 -0.163273 -0.182434
115 -0.000175 0.056593 -0.209058
116 -0.000967 0.080281 -0.203622
117 -0.000071 0.056282 -0.208347
118 -0.000684 0.078642 -0.205089
119 -0.000059 0.054068 -0.209945
120 -0.000210 0.079890 -0.203608
121 -0.000053 0.070808 -0.342641
122 -0.000139 0.062197 -0.337777
123 -0.000109 0.071675 -0.337183
124 0.000207 0.063151 -0.334457
125 0.000075 0.070118 -0.350711
126 0.000174 0.060944 -0.349146
127 -0.000017 -0.029340 -0.205049
128 0.000027 -0.030794 -0.207216
129 0.000019 -0.030198 -0.210007
130 -0.000042 -0.031249 -0.209403
131 0.000012 -0.028246 -0.196770
132 -0.000049 -0.029186 -0.195596
133 -0.194657 -2.026054 -0.183270
134 0.213386 -2.045732 -0.194392
135 -0.030854 0.342312 -2.038166
----------------------------------------
Tot 0.053278 1.102929 -0.639361
----------------------------------------
Max 2.045732
Res 0.350534 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.045732 constrained
Stress-tensor-Voigt (kbar): -17.12 -19.88 -13.49 -0.01 0.93 -0.02
(Free)E + p*V (eV/cell) -118134.4484
Target enthalpy (eV/cell) -118190.1421
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.332 0.939 0.018 0.213 0.372 0.236 0.056 0.037 0.076
0.089 0.054 0.084 0.078 0.080
134 2.338 0.953 0.018 0.212 0.374 0.237 0.055 0.037 0.074
0.088 0.053 0.083 0.077 0.078
135 2.528 1.243 0.007 0.210 0.403 0.234 0.048 0.031 0.050
0.066 0.051 0.065 0.062 0.058
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.682 1.840 -0.028 1.776 1.690 1.632 -0.103 -0.080 -0.070
0.006 0.005 0.004 0.004 0.006
2 6.798 1.841 -0.031 1.672 1.934 1.653 -0.083 -0.148 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.787 1.848 -0.032 1.640 1.915 1.679 -0.067 -0.142 -0.085
0.006 0.006 0.005 0.007 0.007
4 6.717 1.831 -0.022 1.768 1.664 1.705 -0.100 -0.073 -0.082
0.007 0.007 0.005 0.003 0.005
5 6.784 1.849 -0.032 1.640 1.911 1.679 -0.066 -0.141 -0.086
0.006 0.006 0.005 0.007 0.007
6 6.812 1.838 -0.038 1.848 1.707 1.744 -0.132 -0.092 -0.093
0.008 0.008 0.006 0.003 0.006
7 6.649 1.840 -0.021 1.766 1.679 1.594 -0.095 -0.076 -0.061
0.005 0.004 0.004 0.004 0.005
8 6.798 1.840 -0.031 1.679 1.930 1.651 -0.085 -0.147 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.654 1.839 -0.022 1.767 1.682 1.600 -0.096 -0.076 -0.063
0.005 0.005 0.004 0.004 0.005
10 6.797 1.841 -0.031 1.678 1.929 1.652 -0.084 -0.147 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.783 1.849 -0.032 1.640 1.910 1.679 -0.066 -0.141 -0.086
0.006 0.006 0.005 0.007 0.007
12 6.812 1.837 -0.038 1.848 1.706 1.744 -0.132 -0.091 -0.093
0.008 0.008 0.006 0.003 0.006
25 6.821 1.859 -0.046 1.802 1.724 1.761 -0.113 -0.097 -0.104
0.007 0.008 0.006 0.008 0.007
26 6.799 1.858 -0.041 1.742 1.748 1.766 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
27 6.818 1.858 -0.045 1.806 1.712 1.767 -0.112 -0.096 -0.105
0.007 0.008 0.006 0.007 0.006
28 6.816 1.858 -0.044 1.747 1.767 1.769 -0.101 -0.109 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.822 1.859 -0.046 1.802 1.726 1.761 -0.113 -0.098 -0.104
0.007 0.008 0.006 0.008 0.007
30 6.799 1.858 -0.041 1.742 1.748 1.767 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.817 1.858 -0.044 1.749 1.787 1.745 -0.102 -0.113 -0.098
0.006 0.008 0.006 0.008 0.006
32 6.833 1.859 -0.047 1.791 1.719 1.789 -0.111 -0.092 -0.112
0.007 0.008 0.006 0.008 0.007
33 6.815 1.858 -0.043 1.744 1.788 1.746 -0.101 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
34 6.842 1.859 -0.048 1.794 1.727 1.790 -0.112 -0.092 -0.113
0.007 0.008 0.007 0.008 0.007
35 6.815 1.858 -0.043 1.744 1.788 1.746 -0.101 -0.113 -0.099
0.006 0.008 0.005 0.008 0.006
36 6.841 1.859 -0.048 1.793 1.727 1.790 -0.112 -0.092 -0.113
0.007 0.008 0.007 0.008 0.007
49 6.829 1.854 -0.043 1.778 1.747 1.774 -0.107 -0.101 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.823 1.854 -0.042 1.768 1.760 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.828 1.854 -0.043 1.778 1.747 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.768 1.760 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.832 1.854 -0.043 1.778 1.752 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.767 1.759 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.820 1.855 -0.042 1.757 1.763 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.833 1.855 -0.044 1.776 1.758 1.771 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.041 1.755 1.758 1.767 -0.102 -0.107 -0.103
0.006 0.007 0.006 0.008 0.007
58 6.827 1.855 -0.043 1.772 1.759 1.766 -0.106 -0.106 -0.105
0.007 0.008 0.006 0.008 0.007
59 6.820 1.855 -0.042 1.757 1.763 1.767 -0.102 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.833 1.855 -0.044 1.776 1.758 1.772 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.231 0.382 0.261 1.980 1.970 1.967 1.982 1.964 0.006
0.009 0.009 0.006 0.005 0.242 0.243 0.204
14 11.198 0.375 0.232 1.963 1.984 1.973 1.979 1.972 0.006
0.003 0.008 0.007 0.007 0.194 0.238 0.256
15 11.216 0.379 0.254 1.980 1.971 1.967 1.983 1.964 0.007
0.009 0.009 0.006 0.006 0.238 0.243 0.203
16 11.194 0.371 0.237 1.967 1.984 1.974 1.975 1.968 0.006
0.003 0.008 0.008 0.006 0.199 0.236 0.252
17 11.229 0.379 0.262 1.980 1.970 1.967 1.982 1.964 0.006
0.009 0.009 0.006 0.005 0.242 0.243 0.204
18 11.199 0.377 0.231 1.963 1.984 1.974 1.979 1.972 0.006
0.003 0.008 0.007 0.007 0.194 0.237 0.256
19 11.167 0.331 0.236 1.966 1.979 1.975 1.980 1.972 0.007
0.005 0.008 0.005 0.007 0.235 0.232 0.229
20 11.153 0.330 0.286 1.979 1.979 1.959 1.974 1.979 0.003
0.007 0.007 0.008 0.004 0.209 0.212 0.216
21 11.169 0.328 0.238 1.966 1.980 1.975 1.978 1.971 0.007
0.005 0.008 0.005 0.007 0.236 0.234 0.231
22 11.154 0.331 0.280 1.979 1.978 1.958 1.973 1.978 0.004
0.007 0.007 0.008 0.005 0.208 0.213 0.225
23 11.168 0.327 0.238 1.966 1.980 1.975 1.978 1.971 0.007
0.005 0.008 0.005 0.007 0.236 0.234 0.231
24 11.156 0.334 0.277 1.979 1.978 1.959 1.973 1.978 0.004
0.007 0.007 0.008 0.005 0.208 0.214 0.225
37 11.175 0.342 0.233 1.978 1.979 1.973 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.225 0.230 0.232
38 11.194 0.382 0.210 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.227
39 11.174 0.342 0.233 1.978 1.979 1.973 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.225 0.230 0.232
40 11.194 0.382 0.210 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.227
41 11.171 0.335 0.236 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.225 0.231 0.232
42 11.200 0.386 0.209 1.977 1.979 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.226 0.228
43 11.197 0.374 0.218 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.222 0.228 0.241
44 11.178 0.326 0.245 1.978 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.235 0.224
45 11.197 0.374 0.218 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.222 0.228 0.241
46 11.176 0.324 0.246 1.978 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.235 0.224
47 11.205 0.386 0.212 1.974 1.980 1.976 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.242
48 11.172 0.330 0.240 1.978 1.980 1.974 1.980 1.975 0.006
0.005 0.006 0.005 0.005 0.234 0.232 0.223
61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.167 0.321 0.243 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
63 11.169 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.167 0.321 0.243 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
68 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
69 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.173 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.229 0.231
71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
72 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.321 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.321 0.243 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 0.232 0.233 0.231
89 11.170 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0474
* Maximum dynamic memory allocated = 292 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.48399712 0.43800729 0.38509922 2 1 O
0.48428381 0.90989081 0.37673714 2 2 O
0.98441808 0.16411799 0.37765713 2 3 O
0.98443484 0.64179599 0.38179375 2 4 O
0.64929471 0.16277892 0.37716979 2 5 O
0.64848887 0.64256546 0.38295423 2 6 O
0.81011522 0.43890673 0.38649020 2 7 O
0.81614630 0.91647483 0.37557270 2 8 O
0.15957663 0.43863558 0.38613286 2 9 O
0.15261846 0.91636691 0.37584298 2 10 O
0.31939265 0.16280505 0.37717342 2 11 O
0.31991795 0.64248432 0.38289895 2 12 O
0.64617322 0.32155437 0.36423768 3 13 Zn
0.65143071 0.83710895 0.36731015 3 14 Zn
0.98398445 0.32561320 0.36627991 3 15 Zn
0.98447991 0.84550196 0.36545950 3 16 Zn
0.32219727 0.32154601 0.36418775 3 17 Zn
0.31723408 0.83721520 0.36734208 3 18 Zn
0.48428556 0.07797820 0.36605136 3 19 Zn
0.48432072 0.59230259 0.36042235 3 20 Zn
0.15130310 0.08494921 0.36585362 3 21 Zn
0.15362765 0.59706457 0.36126319 3 22 Zn
0.81755007 0.08528230 0.36583031 3 23 Zn
0.81478788 0.59684768 0.36141526 3 24 Zn
0.65100937 0.33390334 0.32343623 2 25 O
0.65119987 0.82493579 0.32404440 2 26 O
0.98433993 0.33893198 0.32521016 2 27 O
0.98443637 0.82644923 0.32295922 2 28 O
0.31775063 0.33391978 0.32338048 2 29 O
0.31745105 0.82501305 0.32409017 2 30 O
0.48442170 0.08086854 0.32220600 2 31 O
0.48437468 0.58046868 0.32072983 2 32 O
0.14960074 0.08322893 0.32201027 2 33 O
0.15209127 0.57972636 0.32073315 2 34 O
0.81909624 0.08330398 0.32198457 2 35 O
0.81664418 0.57969524 0.32086400 2 36 O
0.81815201 0.41154677 0.30863205 3 37 Zn
0.81721809 0.91343231 0.30963969 3 38 Zn
0.15056718 0.41153861 0.30864162 3 39 Zn
0.15152584 0.91343798 0.30961522 3 40 Zn
0.48436425 0.41124300 0.30833215 3 41 Zn
0.48435890 0.91196187 0.30974023 3 42 Zn
0.65094535 0.16170615 0.30860814 3 43 Zn
0.65148626 0.66720249 0.30694949 3 44 Zn
0.31778932 0.16169662 0.30866504 3 45 Zn
0.31735462 0.66740250 0.30696560 3 46 Zn
0.98439450 0.16884090 0.30908646 3 47 Zn
0.98431329 0.66515202 0.30751202 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31924161 0.50841792 0.40441531 1 133 Al
0.64729991 0.50911916 0.40464881 1 134 Al
0.98498091 0.52192809 0.40651923 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.9823 D
Electric field for dipole correction = 0.000000 0.000000 0.001377 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.3384 -118191.1758 -118191.1972 0.3110 -4.4766
Dipole moment in unit cell = 0.0000 0.0000 1.1540 D
Electric field for dipole correction = 0.000000 0.000000 -0.000319 Ry/Bohr/e
siesta: 2 -118197.3089 -118189.9168 -118189.9367 0.7906 -4.0113
Dipole moment in unit cell = 0.0000 0.0000 -4.0218 D
Electric field for dipole correction = 0.000000 0.000000 0.001112 Ry/Bohr/e
siesta: 3 -118191.0732 -118191.1609 -118191.2305 0.0960 -4.5032
Dipole moment in unit cell = 0.0000 0.0000 -3.7581 D
Electric field for dipole correction = 0.000000 0.000000 0.001039 Ry/Bohr/e
siesta: 4 -118191.0575 -118191.1397 -118191.1615 0.0919 -4.4794
Dipole moment in unit cell = 0.0000 0.0000 -3.7454 D
Electric field for dipole correction = 0.000000 0.000000 0.001035 Ry/Bohr/e
siesta: 5 -118191.0470 -118191.1270 -118191.1526 0.0869 -4.4796
Dipole moment in unit cell = 0.0000 0.0000 -4.5215 D
Electric field for dipole correction = 0.000000 0.000000 0.001250 Ry/Bohr/e
siesta: 6 -118191.0196 -118191.0029 -118191.0277 0.0495 -4.5131
Dipole moment in unit cell = 0.0000 0.0000 -4.3914 D
Electric field for dipole correction = 0.000000 0.000000 0.001214 Ry/Bohr/e
siesta: 7 -118191.0257 -118190.9836 -118191.0072 0.0314 -4.5215
Dipole moment in unit cell = 0.0000 0.0000 -4.5951 D
Electric field for dipole correction = 0.000000 0.000000 0.001270 Ry/Bohr/e
siesta: 8 -118191.0296 -118190.9663 -118190.9892 0.0594 -4.5041
Dipole moment in unit cell = 0.0000 0.0000 -4.2824 D
Electric field for dipole correction = 0.000000 0.000000 0.001184 Ry/Bohr/e
siesta: 9 -118191.0010 -118190.9133 -118190.9359 0.0198 -4.5221
Dipole moment in unit cell = 0.0000 0.0000 -4.3156 D
Electric field for dipole correction = 0.000000 0.000000 0.001193 Ry/Bohr/e
siesta: 10 -118190.9990 -118190.9115 -118190.9301 0.0201 -4.5270
Dipole moment in unit cell = 0.0000 0.0000 -4.3722 D
Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 11 -118190.9813 -118190.9211 -118190.9404 0.0098 -4.5614
Dipole moment in unit cell = 0.0000 0.0000 -4.3035 D
Electric field for dipole correction = 0.000000 0.000000 0.001190 Ry/Bohr/e
siesta: 12 -118190.9827 -118190.9186 -118190.9426 0.0120 -4.5622
Dipole moment in unit cell = 0.0000 0.0000 -4.3206 D
Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e
siesta: 13 -118190.9818 -118190.9212 -118190.9436 0.0089 -4.5624
Dipole moment in unit cell = 0.0000 0.0000 -4.3197 D
Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e
siesta: 14 -118190.9827 -118190.9405 -118190.9633 0.0068 -4.5446
Dipole moment in unit cell = 0.0000 0.0000 -4.3190 D
Electric field for dipole correction = 0.000000 0.000000 0.001194 Ry/Bohr/e
siesta: 15 -118190.9827 -118190.9413 -118190.9620 0.0067 -4.5447
Dipole moment in unit cell = 0.0000 0.0000 -4.3276 D
Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e
siesta: 16 -118190.9812 -118190.9636 -118190.9843 0.0044 -4.5495
Dipole moment in unit cell = 0.0000 0.0000 -4.3279 D
Electric field for dipole correction = 0.000000 0.000000 0.001196 Ry/Bohr/e
siesta: 17 -118190.9811 -118190.9638 -118190.9855 0.0043 -4.5496
Dipole moment in unit cell = 0.0000 0.0000 -4.3328 D
Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e
siesta: 18 -118190.9807 -118190.9741 -118190.9958 0.0018 -4.5519
Dipole moment in unit cell = 0.0000 0.0000 -4.3301 D
Electric field for dipole correction = 0.000000 0.000000 0.001197 Ry/Bohr/e
siesta: 19 -118190.9808 -118190.9742 -118190.9961 0.0020 -4.5513
Dipole moment in unit cell = 0.0000 0.0000 -4.3358 D
Electric field for dipole correction = 0.000000 0.000000 0.001198 Ry/Bohr/e
siesta: 20 -118190.9803 -118190.9785 -118191.0003 0.0008 -4.5518
Dipole moment in unit cell = 0.0000 0.0000 -4.3369 D
Electric field for dipole correction = 0.000000 0.000000 0.001199 Ry/Bohr/e
siesta: 21 -118190.9803 -118190.9786 -118191.0008 0.0007 -4.5519
Dipole moment in unit cell = 0.0000 0.0000 -4.3380 D
Electric field for dipole correction = 0.000000 0.000000 0.001199 Ry/Bohr/e
siesta: 22 -118190.9802 -118190.9789 -118191.0011 0.0006 -4.5520
Dipole moment in unit cell = 0.0000 0.0000 -4.3404 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: 23 -118190.9803 -118190.9800 -118191.0023 0.0005 -4.5519
Dipole moment in unit cell = 0.0000 0.0000 -4.3431 D
Electric field for dipole correction = 0.000000 0.000000 0.001200 Ry/Bohr/e
siesta: E_KS(eV) = -118190.9811
siesta: Atomic forces (eV/Ang):
1 0.007174 -0.131392 0.560485
2 0.028382 0.135221 0.226755
3 0.009427 0.763100 0.148481
4 0.002761 0.373184 0.077740
5 -0.048496 0.686806 0.123631
6 -0.052594 0.117042 0.133701
7 0.010296 0.108945 0.470674
8 0.254961 -0.191978 0.290422
9 -0.055522 0.062082 0.459698
10 -0.261661 -0.192932 0.260033
11 0.046403 0.688031 0.117815
12 0.044039 0.112671 0.133593
13 0.207704 -0.725447 0.128892
14 -0.081247 -0.099044 0.063025
15 0.024479 -0.331662 0.161526
16 0.005071 0.042787 0.189568
17 -0.234600 -0.743430 0.105509
18 0.055769 -0.126785 0.062634
19 0.015212 -0.245999 0.039368
20 -0.007236 0.567688 -0.301351
21 -0.013927 -0.177188 -0.015196
22 -0.175082 0.191932 -0.666497
23 -0.001210 -0.171903 -0.019980
24 0.180424 0.186677 -0.695578
25 -0.041700 0.002442 0.287953
26 0.021467 0.070715 0.051841
27 0.000416 -0.127496 0.226035
28 -0.000857 -0.057452 0.193551
29 0.039230 -0.005945 0.297412
30 -0.020306 0.081660 0.049418
31 -0.002763 0.011621 0.032430
32 0.001622 -0.005125 0.135791
33 0.017435 0.018932 0.046388
34 -0.025343 0.194019 0.636917
35 -0.013299 0.023125 0.044239
36 0.025051 0.188058 0.627054
37 -0.074634 0.055166 -0.226703
38 -0.038568 -0.004463 0.024542
39 0.072494 0.046324 -0.242736
40 0.039614 -0.006631 0.021160
41 0.007044 0.141258 -0.260521
42 -0.000645 0.012736 0.022799
43 0.006800 0.019206 -0.079721
44 -0.049768 0.196138 -0.068237
45 -0.003174 0.020232 -0.093069
46 0.046690 0.213995 -0.058042
47 -0.002312 -0.043315 -0.120838
48 -0.004927 0.029191 -0.359890
49 0.017136 -0.002949 0.331904
50 -0.037290 -0.119661 0.360773
51 -0.022383 -0.007913 0.330353
52 0.035963 -0.114557 0.359692
53 0.005100 0.027868 0.167410
54 0.002279 -0.144526 0.423428
55 -0.014403 0.192463 0.488413
56 -0.012291 -0.090396 0.051792
57 -0.004490 0.277542 0.527187
58 -0.007272 -0.125971 0.134710
59 0.012249 0.188695 0.491863
60 0.016091 -0.089088 0.008949
61 0.000986 -0.010819 0.062878
62 0.023366 0.051118 -0.183816
63 0.001282 0.001060 0.028065
64 -0.001712 0.039041 -0.202093
65 0.006409 -0.011100 0.062774
66 -0.014315 0.051078 -0.176735
67 -0.008628 -0.218723 -0.301405
68 -0.013476 0.166753 -0.204604
69 0.007472 -0.215351 -0.345407
70 0.001212 0.142120 -0.149517
71 0.004740 -0.217031 -0.305022
72 0.014986 0.178023 -0.205458
73 0.001965 0.013673 -0.009986
74 -0.006603 -0.009320 0.093812
75 0.002442 0.010996 -0.005959
76 0.004757 -0.006755 0.103948
77 0.000034 0.012784 -0.011576
78 0.006762 -0.011014 0.087567
79 0.001629 0.046408 0.100405
80 0.002793 -0.039083 0.053785
81 -0.000473 0.047294 0.089694
82 -0.000228 -0.035321 0.048238
83 0.001514 0.045019 0.104578
84 -0.001087 -0.041713 0.060473
85 0.000787 0.000059 0.072089
86 0.001866 0.075858 0.033938
87 -0.003148 0.003113 0.078261
88 -0.006196 0.074746 0.031314
89 0.000240 -0.004246 0.077549
90 0.001350 0.074852 0.031791
91 -0.001420 -0.028754 -0.158242
92 -0.002139 -0.006445 -0.122237
93 0.003380 -0.030285 -0.164583
94 0.003073 -0.007640 -0.122140
95 -0.002890 -0.032515 -0.168103
96 -0.001467 -0.001102 -0.121160
97 0.000613 0.032380 0.163295
98 0.001629 0.011496 0.178629
99 -0.000300 0.032918 0.163031
100 0.000013 0.012008 0.178280
101 0.000246 0.032090 0.164151
102 -0.000022 0.011543 0.179512
103 0.001540 -0.015344 0.038216
104 0.001635 -0.023845 0.019138
105 -0.000941 -0.015211 0.037607
106 -0.000676 -0.023325 0.017154
107 -0.000181 -0.014237 0.037274
108 0.000174 -0.022683 0.020312
109 -0.000276 -0.171282 -0.168204
110 -0.000050 -0.163731 -0.181634
111 -0.000306 -0.170221 -0.168319
112 -0.000323 -0.163634 -0.180710
113 -0.000483 -0.169574 -0.169162
114 -0.000548 -0.164250 -0.181250
115 -0.000184 0.058433 -0.208120
116 -0.000973 0.078614 -0.203902
117 -0.000040 0.058178 -0.207593
118 -0.000673 0.076976 -0.205290
119 -0.000075 0.055969 -0.209205
120 -0.000221 0.078220 -0.203812
121 -0.000064 0.070103 -0.342636
122 -0.000143 0.062805 -0.338046
123 -0.000114 0.070960 -0.337196
124 0.000196 0.063773 -0.334754
125 0.000090 0.069414 -0.350717
126 0.000193 0.061568 -0.349423
127 -0.000017 -0.029393 -0.204835
128 0.000026 -0.030707 -0.207038
129 0.000019 -0.030250 -0.209797
130 -0.000045 -0.031165 -0.209226
131 0.000013 -0.028296 -0.196559
132 -0.000045 -0.029101 -0.195419
133 -0.038098 0.045013 -0.528811
134 0.126936 -0.030205 -0.567224
135 -0.024069 -0.483358 -0.308964
----------------------------------------
Tot 0.044499 1.243729 -0.588935
----------------------------------------
Max 0.763100
Res 0.180285 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.763100 constrained
Stress-tensor-Voigt (kbar): -19.07 -18.33 -10.78 -0.00 -0.63 -0.03
(Free)E + p*V (eV/cell) -118137.8684
Target enthalpy (eV/cell) -118191.0034
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.374 0.964 0.017 0.217 0.367 0.228 0.065 0.040 0.079
0.089 0.059 0.087 0.079 0.083
134 2.380 0.977 0.016 0.217 0.368 0.229 0.064 0.040 0.077
0.088 0.058 0.086 0.078 0.081
135 2.456 1.139 0.012 0.206 0.391 0.230 0.051 0.035 0.058
0.075 0.051 0.076 0.068 0.063
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.697 1.836 -0.031 1.788 1.711 1.633 -0.106 -0.085 -0.074
0.006 0.005 0.005 0.004 0.006
2 6.798 1.841 -0.031 1.681 1.929 1.650 -0.085 -0.148 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.773 1.852 -0.032 1.625 1.915 1.676 -0.069 -0.141 -0.082
0.006 0.006 0.004 0.006 0.007
4 6.776 1.838 -0.034 1.807 1.701 1.721 -0.116 -0.084 -0.088
0.008 0.008 0.006 0.003 0.006
5 6.775 1.851 -0.032 1.628 1.914 1.677 -0.069 -0.142 -0.083
0.006 0.006 0.004 0.007 0.007
6 6.760 1.831 -0.029 1.793 1.685 1.733 -0.114 -0.081 -0.089
0.008 0.008 0.005 0.003 0.006
7 6.665 1.835 -0.024 1.772 1.700 1.602 -0.099 -0.079 -0.066
0.006 0.005 0.004 0.004 0.005
8 6.795 1.841 -0.030 1.676 1.931 1.650 -0.084 -0.147 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.672 1.835 -0.025 1.774 1.704 1.609 -0.100 -0.080 -0.068
0.006 0.005 0.004 0.004 0.005
10 6.794 1.842 -0.030 1.676 1.929 1.649 -0.084 -0.147 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.775 1.851 -0.032 1.629 1.913 1.677 -0.069 -0.142 -0.083
0.006 0.006 0.004 0.007 0.007
12 6.759 1.831 -0.029 1.792 1.685 1.733 -0.113 -0.080 -0.089
0.008 0.008 0.005 0.003 0.006
25 6.813 1.859 -0.045 1.802 1.714 1.758 -0.112 -0.097 -0.102
0.007 0.007 0.006 0.007 0.007
26 6.801 1.858 -0.041 1.744 1.751 1.765 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.810 1.858 -0.044 1.805 1.706 1.761 -0.111 -0.097 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.813 1.858 -0.043 1.749 1.760 1.769 -0.101 -0.108 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.814 1.859 -0.045 1.802 1.716 1.758 -0.112 -0.097 -0.102
0.007 0.007 0.006 0.007 0.007
30 6.801 1.858 -0.041 1.744 1.751 1.765 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.813 1.858 -0.043 1.747 1.786 1.742 -0.101 -0.112 -0.097
0.006 0.008 0.006 0.008 0.006
32 6.825 1.859 -0.045 1.784 1.716 1.789 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.812 1.858 -0.043 1.743 1.787 1.744 -0.101 -0.112 -0.098
0.006 0.008 0.005 0.008 0.006
34 6.824 1.859 -0.045 1.781 1.725 1.782 -0.107 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.812 1.858 -0.043 1.743 1.788 1.744 -0.101 -0.112 -0.098
0.006 0.008 0.005 0.008 0.006
36 6.823 1.859 -0.045 1.781 1.724 1.782 -0.107 -0.098 -0.108
0.007 0.008 0.006 0.008 0.007
49 6.830 1.854 -0.043 1.777 1.751 1.773 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.822 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.830 1.854 -0.043 1.777 1.751 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.834 1.853 -0.043 1.779 1.754 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.767 1.758 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.821 1.855 -0.042 1.759 1.762 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.835 1.855 -0.044 1.776 1.761 1.773 -0.108 -0.106 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.041 1.756 1.759 1.767 -0.102 -0.107 -0.104
0.006 0.008 0.006 0.008 0.007
58 6.832 1.855 -0.043 1.773 1.762 1.770 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.821 1.855 -0.042 1.758 1.762 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 11.257 0.428 0.244 1.980 1.972 1.968 1.982 1.966 0.007
0.009 0.009 0.006 0.005 0.240 0.245 0.197
14 11.194 0.368 0.235 1.963 1.984 1.973 1.978 1.971 0.006
0.003 0.008 0.007 0.007 0.196 0.239 0.256
15 11.257 0.445 0.228 1.980 1.972 1.969 1.983 1.966 0.007
0.009 0.009 0.006 0.006 0.236 0.244 0.196
16 11.205 0.382 0.235 1.966 1.984 1.974 1.976 1.969 0.006
0.003 0.008 0.008 0.006 0.192 0.238 0.257
17 11.255 0.425 0.245 1.980 1.972 1.968 1.982 1.966 0.007
0.009 0.009 0.006 0.005 0.240 0.245 0.197
18 11.194 0.367 0.235 1.963 1.984 1.973 1.978 1.971 0.006
0.003 0.008 0.007 0.007 0.196 0.239 0.256
19 11.168 0.331 0.236 1.966 1.979 1.975 1.979 1.971 0.007
0.005 0.008 0.005 0.007 0.236 0.234 0.228
20 11.159 0.341 0.279 1.977 1.978 1.963 1.975 1.980 0.003
0.007 0.007 0.008 0.005 0.202 0.215 0.221
21 11.168 0.327 0.238 1.967 1.980 1.975 1.977 1.970 0.007
0.005 0.008 0.006 0.007 0.236 0.236 0.230
22 11.169 0.355 0.268 1.978 1.979 1.966 1.974 1.977 0.004
0.006 0.008 0.008 0.005 0.202 0.217 0.223
23 11.167 0.327 0.239 1.967 1.980 1.975 1.977 1.970 0.007
0.005 0.008 0.006 0.007 0.236 0.236 0.230
24 11.169 0.357 0.267 1.977 1.979 1.966 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.202 0.217 0.223
37 11.164 0.327 0.240 1.977 1.980 1.973 1.978 1.975 0.005
0.005 0.006 0.005 0.005 0.227 0.231 0.230
38 11.196 0.385 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.226
39 11.164 0.326 0.240 1.977 1.980 1.973 1.978 1.975 0.005
0.005 0.006 0.005 0.005 0.227 0.231 0.230
40 11.196 0.385 0.209 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.226
41 11.163 0.323 0.242 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.226 0.232 0.230
42 11.203 0.390 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.228
43 11.195 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.241
44 11.171 0.317 0.250 1.977 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.234 0.226
45 11.195 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.241
46 11.170 0.315 0.250 1.977 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.226
47 11.201 0.382 0.214 1.974 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.228 0.241
48 11.170 0.321 0.245 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.234 0.234 0.226
61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
63 11.169 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.163 0.317 0.245 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.232
65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.231
69 11.178 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.230 0.231
71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.231
85 11.171 0.321 0.243 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 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 295 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.48399486 0.43792908 0.38502815 2 1 O
0.48429533 0.90993671 0.37672088 2 2 O
0.98441196 0.16436137 0.37762530 2 3 O
0.98442761 0.64203989 0.38173888 2 4 O
0.64930344 0.16296786 0.37714487 2 5 O
0.64856853 0.64216981 0.38298594 2 6 O
0.81015869 0.43874180 0.38642271 2 7 O
0.81617394 0.91649985 0.37555173 2 8 O
0.15953132 0.43848404 0.38606669 2 9 O
0.15258183 0.91640995 0.37582119 2 10 O
0.31938916 0.16300711 0.37715021 2 11 O
0.31982175 0.64207836 0.38293156 2 12 O
0.64614212 0.32133306 0.36420123 3 13 Zn
0.65144216 0.83707317 0.36730180 3 14 Zn
0.98397335 0.32541070 0.36623766 3 15 Zn
0.98447995 0.84567170 0.36544005 3 16 Zn
0.32223865 0.32132989 0.36415049 3 17 Zn
0.31721503 0.83717278 0.36733269 3 18 Zn
0.48429968 0.07795074 0.36603542 3 19 Zn
0.48433423 0.59223589 0.36039675 3 20 Zn
0.15125284 0.08493646 0.36583708 3 21 Zn
0.15382014 0.59698820 0.36118512 3 22 Zn
0.81758126 0.08528713 0.36581465 3 23 Zn
0.81460671 0.59677454 0.36133826 3 24 Zn
0.65102657 0.33384505 0.32347043 2 25 O
0.65118988 0.82498268 0.32404698 2 26 O
0.98434200 0.33888153 0.32527573 2 27 O
0.98443656 0.82648161 0.32295948 2 28 O
0.31773076 0.33385868 0.32341455 2 29 O
0.31746074 0.82505585 0.32409216 2 30 O
0.48442109 0.08083264 0.32220911 2 31 O
0.48437582 0.58048854 0.32076197 2 32 O
0.14960169 0.08319770 0.32201411 2 33 O
0.15208761 0.57974917 0.32081935 2 34 O
0.81909483 0.08327157 0.32198792 2 35 O
0.81664744 0.57971519 0.32094588 2 36 O
0.81814469 0.41153920 0.30863702 3 37 Zn
0.81721941 0.91347275 0.30963686 3 38 Zn
0.15056946 0.41152896 0.30864753 3 39 Zn
0.15152440 0.91347603 0.30961298 3 40 Zn
0.48436833 0.41123902 0.30834449 3 41 Zn
0.48435871 0.91200667 0.30973906 3 42 Zn
0.65094713 0.16168718 0.30861348 3 43 Zn
0.65148957 0.66712530 0.30696064 3 44 Zn
0.31779087 0.16168328 0.30867108 3 45 Zn
0.31734976 0.66732521 0.30697682 3 46 Zn
0.98439132 0.16885413 0.30909519 3 47 Zn
0.98431614 0.66512104 0.30754194 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31928924 0.50889263 0.40445524 1 133 Al
0.64724517 0.50960077 0.40468965 1 134 Al
0.98499120 0.52179688 0.40665646 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.3131 D
Electric field for dipole correction = 0.000000 0.000000 0.001192 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118190.9883 -118190.9525 -118190.9747 0.0234 -4.5492
Dipole moment in unit cell = 0.0000 0.0000 -4.8204 D
Electric field for dipole correction = 0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 2 -118191.0245 -118190.9774 -118190.9982 0.1089 -4.5058
Dipole moment in unit cell = 0.0000 0.0000 -4.3717 D
Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 3 -118190.9851 -118190.9564 -118190.9770 0.0204 -4.5519
Dipole moment in unit cell = 0.0000 0.0000 -4.4087 D
Electric field for dipole correction = 0.000000 0.000000 0.001219 Ry/Bohr/e
siesta: 4 -118190.9839 -118190.9605 -118190.9829 0.0175 -4.5524
Dipole moment in unit cell = 0.0000 0.0000 -4.3390 D
Electric field for dipole correction = 0.000000 0.000000 0.001199 Ry/Bohr/e
siesta: 5 -118190.9877 -118190.9729 -118190.9961 0.0085 -4.5442
Dipole moment in unit cell = 0.0000 0.0000 -4.3484 D
Electric field for dipole correction = 0.000000 0.000000 0.001202 Ry/Bohr/e
siesta: 6 -118190.9872 -118190.9728 -118190.9933 0.0086 -4.5452
Dipole moment in unit cell = 0.0000 0.0000 -4.3608 D
Electric field for dipole correction = 0.000000 0.000000 0.001205 Ry/Bohr/e
siesta: 7 -118190.9854 -118190.9783 -118190.9990 0.0045 -4.5513
Dipole moment in unit cell = 0.0000 0.0000 -4.3689 D
Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 8 -118190.9848 -118190.9810 -118191.0029 0.0025 -4.5534
Dipole moment in unit cell = 0.0000 0.0000 -4.3694 D
Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 9 -118190.9850 -118190.9843 -118191.0067 0.0006 -4.5501
Dipole moment in unit cell = 0.0000 0.0000 -4.3707 D
Electric field for dipole correction = 0.000000 0.000000 0.001208 Ry/Bohr/e
siesta: 10 -118190.9849 -118190.9845 -118191.0066 0.0005 -4.5500
Dipole moment in unit cell = 0.0000 0.0000 -4.3737 D
Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e
siesta: 11 -118190.9847 -118190.9846 -118191.0067 0.0002 -4.5507
Dipole moment in unit cell = 0.0000 0.0000 -4.3736 D
Electric field for dipole correction = 0.000000 0.000000 0.001209 Ry/Bohr/e
siesta: E_KS(eV) = -118190.9847
siesta: Atomic forces (eV/Ang):
1 0.006532 -0.115837 0.579507
2 0.023863 0.117427 0.227644
3 0.010496 0.677415 0.164312
4 0.004288 0.278012 0.132305
5 -0.047266 0.604418 0.134594
6 -0.065952 0.224404 0.087144
7 -0.005816 0.136602 0.495557
8 0.233633 -0.184908 0.294068
9 -0.037567 0.088051 0.486974
10 -0.237668 -0.190451 0.265690
11 0.044324 0.601537 0.126649
12 0.060767 0.214216 0.088082
13 0.203988 -0.645128 0.160293
14 -0.080231 -0.089246 0.068831
15 0.026422 -0.256797 0.196041
16 0.005965 -0.004033 0.203574
17 -0.232228 -0.658535 0.135481
18 0.058414 -0.111729 0.070000
19 0.011197 -0.225044 0.051412
20 -0.010040 0.543970 -0.251153
21 0.001816 -0.164481 0.006212
22 -0.227621 0.184493 -0.528003
23 -0.013571 -0.158407 -0.000531
24 0.230937 0.182424 -0.554267
25 -0.043589 0.013443 0.236598
26 0.022337 0.056244 0.043190
27 -0.000347 -0.110008 0.154531
28 -0.000973 -0.059309 0.179319
29 0.041882 0.006371 0.244635
30 -0.021197 0.067373 0.041825
31 -0.002387 0.018605 0.027224
32 0.001326 -0.010168 0.095471
33 0.016450 0.025112 0.039406
34 -0.021550 0.177466 0.540943
35 -0.012358 0.029158 0.037701
36 0.020938 0.173303 0.534211
37 -0.068323 0.054342 -0.213789
38 -0.036830 -0.014351 0.025878
39 0.066837 0.048026 -0.230991
40 0.038032 -0.014820 0.022378
41 0.006165 0.133097 -0.250425
42 -0.000549 0.001306 0.022535
43 0.008798 0.023590 -0.079088
44 -0.047646 0.201437 -0.073143
45 -0.003648 0.022375 -0.091020
46 0.043499 0.219597 -0.061360
47 -0.001669 -0.041188 -0.120247
48 -0.005484 0.031425 -0.377215
49 0.017639 -0.001221 0.339592
50 -0.037777 -0.119451 0.358139
51 -0.022981 -0.005970 0.338492
52 0.036473 -0.114392 0.357243
53 0.005128 0.029053 0.175679
54 0.002278 -0.144688 0.421901
55 -0.014263 0.193290 0.489512
56 -0.011766 -0.092940 0.060436
57 -0.004546 0.279208 0.529433
58 -0.007169 -0.129919 0.149687
59 0.012126 0.189520 0.493035
60 0.015511 -0.091649 0.017991
61 0.000842 -0.011417 0.063210
62 0.024067 0.052889 -0.185429
63 0.001211 0.000779 0.028279
64 -0.001678 0.039279 -0.203190
65 0.006624 -0.011686 0.063217
66 -0.015056 0.052795 -0.178471
67 -0.007575 -0.220775 -0.301442
68 -0.013687 0.168276 -0.203518
69 0.007488 -0.217567 -0.346194
70 0.001239 0.143118 -0.147793
71 0.003673 -0.219037 -0.305157
72 0.015162 0.179474 -0.204347
73 0.002033 0.014033 -0.010260
74 -0.006589 -0.009757 0.094684
75 0.002452 0.011294 -0.006311
76 0.004733 -0.006956 0.104790
77 -0.000043 0.013134 -0.011864
78 0.006789 -0.011457 0.088456
79 0.001481 0.046930 0.101330
80 0.002817 -0.039647 0.053803
81 -0.000494 0.047839 0.090916
82 -0.000213 -0.035841 0.048160
83 0.001699 0.045535 0.105505
84 -0.001093 -0.042281 0.060491
85 0.000792 -0.000617 0.072045
86 0.001865 0.076378 0.033681
87 -0.003128 0.002508 0.078301
88 -0.006176 0.075214 0.030931
89 0.000213 -0.004852 0.077569
90 0.001326 0.075323 0.031421
91 -0.001337 -0.028748 -0.158888
92 -0.002170 -0.006319 -0.122120
93 0.003301 -0.030276 -0.165234
94 0.003097 -0.007522 -0.122031
95 -0.002894 -0.032525 -0.168589
96 -0.001463 -0.000953 -0.121056
97 0.000610 0.032550 0.163243
98 0.001615 0.011360 0.178684
99 -0.000302 0.033105 0.163001
100 0.000009 0.011872 0.178371
101 0.000261 0.032272 0.164098
102 -0.000027 0.011406 0.179591
103 0.001563 -0.015343 0.038396
104 0.001640 -0.023887 0.019004
105 -0.000938 -0.015199 0.037778
106 -0.000672 -0.023394 0.017021
107 -0.000209 -0.014226 0.037445
108 0.000174 -0.022746 0.020190
109 -0.000278 -0.171334 -0.168159
110 -0.000049 -0.163650 -0.181730
111 -0.000298 -0.170277 -0.168275
112 -0.000320 -0.163552 -0.180812
113 -0.000494 -0.169629 -0.169125
114 -0.000551 -0.164169 -0.181351
115 -0.000183 0.058300 -0.208207
116 -0.000973 0.078735 -0.203888
117 -0.000042 0.058040 -0.207669
118 -0.000676 0.077094 -0.205277
119 -0.000073 0.055831 -0.209280
120 -0.000221 0.078340 -0.203800
121 -0.000064 0.070165 -0.342490
122 -0.000149 0.062787 -0.337890
123 -0.000116 0.071049 -0.337048
124 0.000196 0.063760 -0.334581
125 0.000093 0.069493 -0.350566
126 0.000190 0.061544 -0.349262
127 -0.000017 -0.029415 -0.205026
128 0.000026 -0.030737 -0.207227
129 0.000019 -0.030272 -0.209987
130 -0.000045 -0.031194 -0.209414
131 0.000013 -0.028318 -0.196750
132 -0.000045 -0.029130 -0.195608
133 -0.052397 -0.071650 -0.536901
134 0.138018 -0.142819 -0.570888
135 -0.024488 -0.395631 -0.452896
----------------------------------------
Tot 0.045153 1.229336 -0.542255
----------------------------------------
Max 0.677415
Res 0.172289 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.677415 constrained
Stress-tensor-Voigt (kbar): -18.92 -18.38 -10.89 -0.00 -0.55 -0.03
(Free)E + p*V (eV/cell) -118137.8636
Target enthalpy (eV/cell) -118191.0069
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.372 0.962 0.017 0.217 0.368 0.229 0.065 0.040 0.079
0.089 0.058 0.087 0.079 0.082
134 2.378 0.975 0.016 0.216 0.369 0.229 0.064 0.040 0.077
0.088 0.058 0.086 0.078 0.081
135 2.462 1.147 0.012 0.207 0.392 0.230 0.051 0.034 0.058
0.074 0.051 0.075 0.068 0.063
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.696 1.837 -0.031 1.787 1.709 1.632 -0.106 -0.085 -0.074
0.006 0.005 0.005 0.004 0.006
2 6.798 1.841 -0.031 1.681 1.930 1.650 -0.085 -0.148 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.774 1.852 -0.032 1.627 1.915 1.676 -0.069 -0.141 -0.082
0.006 0.006 0.004 0.006 0.007
4 6.771 1.837 -0.033 1.804 1.698 1.720 -0.115 -0.083 -0.088
0.008 0.008 0.006 0.003 0.006
5 6.776 1.851 -0.032 1.629 1.914 1.677 -0.069 -0.142 -0.083
0.006 0.006 0.004 0.007 0.007
6 6.763 1.831 -0.030 1.796 1.686 1.734 -0.115 -0.081 -0.089
0.008 0.008 0.005 0.003 0.006
7 6.664 1.836 -0.024 1.772 1.699 1.601 -0.099 -0.079 -0.065
0.006 0.005 0.004 0.004 0.005
8 6.795 1.841 -0.030 1.676 1.931 1.650 -0.084 -0.147 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.671 1.836 -0.025 1.773 1.703 1.608 -0.100 -0.080 -0.068
0.006 0.005 0.004 0.004 0.005
10 6.794 1.842 -0.030 1.676 1.929 1.650 -0.084 -0.147 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.776 1.851 -0.032 1.630 1.913 1.677 -0.069 -0.142 -0.083
0.006 0.006 0.004 0.007 0.007
12 6.762 1.831 -0.029 1.796 1.685 1.733 -0.115 -0.081 -0.089
0.008 0.008 0.005 0.003 0.006
25 6.813 1.859 -0.045 1.802 1.715 1.758 -0.112 -0.097 -0.102
0.007 0.007 0.006 0.007 0.007
26 6.801 1.858 -0.041 1.743 1.751 1.765 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.810 1.858 -0.044 1.805 1.706 1.761 -0.111 -0.097 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.813 1.858 -0.043 1.749 1.761 1.769 -0.101 -0.108 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.814 1.859 -0.045 1.802 1.716 1.758 -0.112 -0.097 -0.102
0.007 0.007 0.006 0.007 0.007
30 6.801 1.858 -0.041 1.744 1.751 1.765 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.813 1.858 -0.043 1.747 1.786 1.742 -0.101 -0.112 -0.098
0.006 0.008 0.006 0.008 0.006
32 6.825 1.859 -0.046 1.784 1.716 1.789 -0.109 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.812 1.858 -0.043 1.743 1.787 1.744 -0.101 -0.112 -0.098
0.006 0.008 0.005 0.008 0.006
34 6.825 1.859 -0.045 1.782 1.726 1.783 -0.108 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.812 1.858 -0.043 1.743 1.788 1.744 -0.101 -0.112 -0.098
0.006 0.008 0.005 0.008 0.006
36 6.824 1.859 -0.045 1.782 1.725 1.783 -0.107 -0.098 -0.109
0.007 0.008 0.006 0.008 0.007
49 6.830 1.854 -0.043 1.778 1.751 1.773 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.822 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.830 1.854 -0.043 1.777 1.751 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.823 1.854 -0.042 1.768 1.759 1.763 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.834 1.853 -0.043 1.779 1.754 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.767 1.758 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
55 6.821 1.855 -0.042 1.758 1.762 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.835 1.855 -0.044 1.776 1.761 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.041 1.756 1.758 1.767 -0.102 -0.107 -0.104
0.006 0.008 0.006 0.008 0.007
58 6.832 1.855 -0.043 1.773 1.761 1.769 -0.107 -0.106 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.821 1.855 -0.042 1.758 1.762 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.043 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 11.255 0.425 0.245 1.980 1.972 1.968 1.982 1.966 0.007
0.009 0.009 0.006 0.005 0.240 0.245 0.197
14 11.194 0.368 0.234 1.963 1.984 1.973 1.978 1.971 0.006
0.003 0.008 0.007 0.007 0.196 0.239 0.256
15 11.255 0.441 0.230 1.980 1.972 1.969 1.983 1.966 0.007
0.009 0.009 0.006 0.006 0.236 0.244 0.196
16 11.204 0.381 0.235 1.966 1.984 1.974 1.976 1.969 0.006
0.003 0.008 0.008 0.006 0.193 0.238 0.256
17 11.253 0.422 0.246 1.980 1.972 1.968 1.982 1.966 0.007
0.009 0.009 0.006 0.005 0.240 0.244 0.197
18 11.194 0.368 0.235 1.963 1.984 1.973 1.978 1.971 0.006
0.003 0.008 0.007 0.007 0.196 0.239 0.256
19 11.168 0.331 0.236 1.966 1.979 1.975 1.979 1.971 0.007
0.005 0.008 0.005 0.007 0.236 0.234 0.229
20 11.159 0.340 0.279 1.977 1.978 1.962 1.975 1.980 0.003
0.007 0.007 0.008 0.004 0.203 0.214 0.221
21 11.168 0.328 0.238 1.967 1.980 1.975 1.977 1.970 0.007
0.005 0.008 0.006 0.007 0.236 0.235 0.230
22 11.167 0.353 0.269 1.978 1.979 1.966 1.974 1.977 0.004
0.007 0.007 0.008 0.005 0.202 0.217 0.223
23 11.167 0.327 0.239 1.967 1.980 1.975 1.977 1.970 0.007
0.005 0.008 0.006 0.007 0.236 0.235 0.230
24 11.168 0.355 0.267 1.978 1.979 1.966 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.203 0.217 0.223
37 11.165 0.328 0.239 1.977 1.980 1.973 1.978 1.976 0.005
0.005 0.006 0.005 0.005 0.227 0.231 0.230
38 11.195 0.385 0.208 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.226
39 11.164 0.327 0.240 1.977 1.980 1.973 1.978 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.231 0.230
40 11.196 0.385 0.209 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.234 0.226 0.226
41 11.163 0.324 0.242 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.226 0.232 0.230
42 11.203 0.390 0.207 1.976 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.228
43 11.195 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.241
44 11.172 0.317 0.249 1.977 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.234 0.226
45 11.195 0.373 0.218 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.241
46 11.171 0.316 0.250 1.977 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.225
47 11.201 0.382 0.213 1.974 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.228 0.241
48 11.170 0.321 0.245 1.977 1.980 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.234 0.233 0.226
61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
63 11.169 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.232
64 11.163 0.317 0.245 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.176 0.342 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.231
69 11.178 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.174 0.342 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.228 0.230 0.231
71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.231
85 11.171 0.321 0.243 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 0.243 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 0.232 0.233 0.231
89 11.170 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0443
* Maximum dynamic memory allocated = 297 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
0.48406898 0.43748598 0.38654390 2 1 O
0.48444432 0.91059141 0.37724460 2 2 O
0.98454633 0.16826976 0.37812699 2 3 O
0.98451165 0.64275738 0.38232284 2 4 O
0.64881413 0.16662881 0.37754872 2 5 O
0.64747040 0.64639626 0.38295286 2 6 O
0.80983748 0.44084725 0.38776024 2 7 O
0.81815689 0.91487009 0.37622798 2 8 O
0.15946402 0.44011960 0.38738016 2 9 O
0.15061700 0.91462503 0.37644972 2 10 O
0.31981914 0.16656425 0.37752872 2 11 O
0.32097394 0.64628693 0.38289471 2 12 O
0.64821345 0.31754650 0.36472385 3 13 Zn
0.65063233 0.83658115 0.36748125 3 14 Zn
0.98428518 0.32460769 0.36686248 3 15 Zn
0.98453470 0.84459467 0.36593855 3 16 Zn
0.31984380 0.31740437 0.36463189 3 17 Zn
0.31787063 0.83654218 0.36752071 3 18 Zn
0.48431597 0.07632368 0.36622924 3 19 Zn
0.48415853 0.59698796 0.36008704 3 20 Zn
0.15157894 0.08370222 0.36595047 3 21 Zn
0.15053758 0.59893075 0.36068322 3 22 Zn
0.81726421 0.08399312 0.36591010 3 23 Zn
0.81785016 0.59868071 0.36078094 3 24 Zn
0.65051895 0.33431117 0.32370018 2 25 O
0.65145725 0.82514293 0.32411143 2 26 O
0.98432603 0.33831409 0.32515966 2 27 O
0.98442640 0.82580898 0.32329150 2 28 O
0.31823904 0.33428564 0.32366004 2 29 O
0.31720576 0.82533011 0.32415778 2 30 O
0.48440288 0.08120215 0.32224059 2 31 O
0.48438103 0.58028515 0.32074178 2 32 O
0.14974744 0.08359034 0.32206379 2 33 O
0.15191149 0.58102514 0.32129526 2 34 O
0.81898963 0.08370381 0.32203745 2 35 O
0.81682031 0.58097554 0.32143585 2 36 O
0.81756010 0.41201950 0.30820862 3 37 Zn
0.81687189 0.91310931 0.30970240 3 38 Zn
0.15117139 0.41197167 0.30818138 3 39 Zn
0.15188375 0.91312349 0.30966840 3 40 Zn
0.48440004 0.41232578 0.30780259 3 41 Zn
0.48435482 0.91174133 0.30978820 3 42 Zn
0.65101726 0.16199224 0.30843348 3 43 Zn
0.65103009 0.66920816 0.30675586 3 44 Zn
0.31774769 0.16194398 0.30846453 3 45 Zn
0.31778057 0.66955355 0.30679361 3 46 Zn
0.98439551 0.16844397 0.30881770 3 47 Zn
0.98424805 0.66556254 0.30665589 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31851320 0.50539868 0.40321039 1 133 Al
0.64885408 0.50549635 0.40337599 1 134 Al
0.98470215 0.51944702 0.40496903 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -9.2842 D
Electric field for dipole correction = 0.000000 0.000000 0.002566 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118192.0799 -118191.4052 -118191.4275 0.3325 -3.4385
Dipole moment in unit cell = 0.0000 0.0000 41.2220 D
Electric field for dipole correction = 0.000000 0.000000 -0.011394 Ry/Bohr/e
siesta: 2 -118560.6444 -118180.5333 -118180.5618 6.5830 -0.2203
Dipole moment in unit cell = 0.0000 0.0000 -8.7348 D
Electric field for dipole correction = 0.000000 0.000000 0.002414 Ry/Bohr/e
siesta: 3 -118191.8854 -118191.3980 -118191.5033 0.2644 -3.5096
Dipole moment in unit cell = 0.0000 0.0000 -7.9865 D
Electric field for dipole correction = 0.000000 0.000000 0.002207 Ry/Bohr/e
siesta: 4 -118191.6642 -118191.3845 -118191.4103 0.2210 -3.6465
Dipole moment in unit cell = 0.0000 0.0000 -4.9237 D
Electric field for dipole correction = 0.000000 0.000000 0.001361 Ry/Bohr/e
siesta: 5 -118191.2911 -118191.2511 -118191.2766 0.0684 -4.2307
Dipole moment in unit cell = 0.0000 0.0000 -4.0360 D
Electric field for dipole correction = 0.000000 0.000000 0.001116 Ry/Bohr/e
siesta: 6 -118191.2807 -118191.1821 -118191.2015 0.0456 -4.4097
Dipole moment in unit cell = 0.0000 0.0000 -3.8977 D
Electric field for dipole correction = 0.000000 0.000000 0.001077 Ry/Bohr/e
siesta: 7 -118191.2664 -118191.1364 -118191.1558 0.0404 -4.4499
Dipole moment in unit cell = 0.0000 0.0000 -5.1174 D
Electric field for dipole correction = 0.000000 0.000000 0.001414 Ry/Bohr/e
siesta: 8 -118191.2798 -118191.0198 -118191.0399 0.0527 -4.1957
Dipole moment in unit cell = 0.0000 0.0000 -5.0884 D
Electric field for dipole correction = 0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: 9 -118191.2598 -118191.0359 -118191.0547 0.0443 -4.2224
Dipole moment in unit cell = 0.0000 0.0000 -5.1282 D
Electric field for dipole correction = 0.000000 0.000000 0.001417 Ry/Bohr/e
siesta: 10 -118191.2256 -118191.0062 -118191.0274 0.0194 -4.2333
Dipole moment in unit cell = 0.0000 0.0000 -5.1308 D
Electric field for dipole correction = 0.000000 0.000000 0.001418 Ry/Bohr/e
siesta: 11 -118191.2379 -118190.9518 -118190.9716 0.0191 -4.2077
Dipole moment in unit cell = 0.0000 0.0000 -5.1054 D
Electric field for dipole correction = 0.000000 0.000000 0.001411 Ry/Bohr/e
siesta: 12 -118191.2375 -118190.9457 -118190.9651 0.0185 -4.2138
Dipole moment in unit cell = 0.0000 0.0000 -5.0437 D
Electric field for dipole correction = 0.000000 0.000000 0.001394 Ry/Bohr/e
siesta: 13 -118191.2230 -118190.9294 -118190.9488 0.0115 -4.2555
Dipole moment in unit cell = 0.0000 0.0000 -5.0617 D
Electric field for dipole correction = 0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: 14 -118191.2223 -118190.9435 -118190.9629 0.0112 -4.2520
Dipole moment in unit cell = 0.0000 0.0000 -4.9570 D
Electric field for dipole correction = 0.000000 0.000000 0.001370 Ry/Bohr/e
siesta: 15 -118191.2205 -118191.0426 -118191.0620 0.0084 -4.2664
Dipole moment in unit cell = 0.0000 0.0000 -4.9762 D
Electric field for dipole correction = 0.000000 0.000000 0.001375 Ry/Bohr/e
siesta: 16 -118191.2197 -118191.0856 -118191.1051 0.0072 -4.2653
Dipole moment in unit cell = 0.0000 0.0000 -4.9540 D
Electric field for dipole correction = 0.000000 0.000000 0.001369 Ry/Bohr/e
siesta: 17 -118191.2191 -118191.1367 -118191.1562 0.0057 -4.2720
Dipole moment in unit cell = 0.0000 0.0000 -4.9349 D
Electric field for dipole correction = 0.000000 0.000000 0.001364 Ry/Bohr/e
siesta: 18 -118191.2188 -118191.1689 -118191.1884 0.0045 -4.2779
Dipole moment in unit cell = 0.0000 0.0000 -4.9343 D
Electric field for dipole correction = 0.000000 0.000000 0.001364 Ry/Bohr/e
siesta: 19 -118191.2187 -118191.1790 -118191.1985 0.0042 -4.2783
Dipole moment in unit cell = 0.0000 0.0000 -4.8355 D
Electric field for dipole correction = 0.000000 0.000000 0.001337 Ry/Bohr/e
siesta: 20 -118191.2187 -118191.2587 -118191.2782 0.0020 -4.3007
Dipole moment in unit cell = 0.0000 0.0000 -4.8449 D
Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 21 -118191.2187 -118191.2517 -118191.2716 0.0023 -4.2985
Dipole moment in unit cell = 0.0000 0.0000 -4.8193 D
Electric field for dipole correction = 0.000000 0.000000 0.001332 Ry/Bohr/e
siesta: 22 -118191.2186 -118191.2622 -118191.2820 0.0014 -4.3051
Dipole moment in unit cell = 0.0000 0.0000 -4.8502 D
Electric field for dipole correction = 0.000000 0.000000 0.001341 Ry/Bohr/e
siesta: 23 -118191.2186 -118191.2291 -118191.2492 0.0007 -4.2979
Dipole moment in unit cell = 0.0000 0.0000 -4.8439 D
Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: 24 -118191.2185 -118191.2339 -118191.2537 0.0005 -4.2992
Dipole moment in unit cell = 0.0000 0.0000 -4.8537 D
Electric field for dipole correction = 0.000000 0.000000 0.001342 Ry/Bohr/e
siesta: 25 -118191.2186 -118191.2280 -118191.2479 0.0009 -4.2965
Dipole moment in unit cell = 0.0000 0.0000 -4.8521 D
Electric field for dipole correction = 0.000000 0.000000 0.001341 Ry/Bohr/e
siesta: 26 -118191.2185 -118191.2321 -118191.2519 0.0007 -4.2978
Dipole moment in unit cell = 0.0000 0.0000 -4.8578 D
Electric field for dipole correction = 0.000000 0.000000 0.001343 Ry/Bohr/e
siesta: 27 -118191.2185 -118191.2267 -118191.2466 0.0010 -4.2963
Dipole moment in unit cell = 0.0000 0.0000 -4.8546 D
Electric field for dipole correction = 0.000000 0.000000 0.001342 Ry/Bohr/e
siesta: 28 -118191.2185 -118191.2246 -118191.2444 0.0009 -4.2969
Dipole moment in unit cell = 0.0000 0.0000 -4.8462 D
Electric field for dipole correction = 0.000000 0.000000 0.001340 Ry/Bohr/e
siesta: 29 -118191.2186 -118191.2361 -118191.2559 0.0004 -4.2991
Dipole moment in unit cell = 0.0000 0.0000 -4.8445 D
Electric field for dipole correction = 0.000000 0.000000 0.001339 Ry/Bohr/e
siesta: E_KS(eV) = -118191.2366
siesta: Atomic forces (eV/Ang):
1 0.008096 0.137715 0.356204
2 -0.038347 -0.035521 0.217437
3 -0.016752 -0.295904 0.164486
4 -0.018683 0.530782 -0.261970
5 0.071372 -0.923612 0.513200
6 0.262852 -0.629291 0.038770
7 0.365423 -0.001130 0.180284
8 -0.364251 -0.043729 0.121121
9 -0.403992 0.010999 0.132002
10 0.358497 -0.016877 0.106392
11 -0.051180 -0.921296 0.512337
12 -0.282879 -0.596657 0.041592
13 0.191369 0.846327 -0.504526
14 0.309813 0.141557 0.224211
15 0.007643 0.085651 -0.285757
16 -0.033087 -0.019038 -0.039527
17 -0.193425 0.842639 -0.511129
18 -0.232898 0.156218 0.219902
19 0.007466 0.302544 0.106183
20 0.046444 0.450179 -0.004202
21 -0.109921 -0.169026 0.160690
22 0.439247 0.142735 0.086441
23 0.095092 -0.126313 0.169781
24 -0.402868 0.178081 0.162713
25 0.012447 0.092960 0.201658
26 -0.062951 0.151239 0.044561
27 0.004947 0.073095 0.235088
28 0.001243 -0.109562 -0.013844
29 -0.015406 0.092388 0.186282
30 0.064759 0.161958 0.051561
31 0.002198 -0.032192 0.005100
32 -0.002551 0.143025 -0.093025
33 0.029569 -0.042375 0.023280
34 -0.010971 0.022002 -0.101633
35 -0.029290 -0.044102 0.023057
36 0.009896 0.019040 -0.155902
37 0.013809 -0.046629 0.137520
38 0.125393 0.066770 0.111185
39 -0.015062 -0.041702 0.146576
40 -0.132656 0.068759 0.109979
41 -0.002634 -0.204848 0.146949
42 0.005755 0.157706 0.071319
43 -0.034373 0.021904 0.070369
44 0.022429 0.090134 0.120965
45 0.022518 0.027450 0.069367
46 -0.022297 0.051012 0.113016
47 -0.002374 -0.011263 0.100229
48 0.009726 0.123262 0.382834
49 0.018793 0.055394 0.163915
50 -0.031191 -0.144049 0.340727
51 -0.023177 0.049529 0.148933
52 0.030231 -0.138720 0.337100
53 0.004048 0.055143 -0.105768
54 0.001894 -0.165198 0.400737
55 -0.011101 0.222145 0.401818
56 0.009369 -0.119210 -0.032854
57 -0.003675 0.294215 0.414219
58 -0.007631 -0.157984 -0.199448
59 0.008260 0.219378 0.400540
60 -0.005098 -0.117530 -0.068713
61 -0.000498 -0.024339 0.072634
62 -0.019344 0.042791 -0.239980
63 0.003128 -0.012908 0.041589
64 -0.003098 0.046255 -0.223381
65 0.006109 -0.025047 0.071591
66 0.029473 0.045672 -0.231450
67 0.001339 -0.259259 -0.326685
68 -0.010404 0.213328 -0.210682
69 0.005328 -0.259670 -0.358622
70 0.000751 0.228764 -0.157229
71 -0.003028 -0.258465 -0.328272
72 0.012418 0.226175 -0.210753
73 0.002870 0.016456 -0.018888
74 -0.000763 -0.009318 0.117130
75 0.002143 0.014572 -0.014247
76 0.004787 -0.009125 0.117334
77 -0.000579 0.015662 -0.019922
78 0.000897 -0.011426 0.111280
79 -0.000537 0.056616 0.109956
80 0.001140 -0.048651 0.048117
81 -0.000166 0.058614 0.102807
82 -0.000109 -0.051263 0.053311
83 0.003384 0.055410 0.113281
84 0.000495 -0.051563 0.055092
85 0.000595 -0.011375 0.073205
86 0.001760 0.086130 0.016997
87 -0.002534 -0.007277 0.079742
88 -0.002570 0.086779 0.024231
89 -0.000177 -0.014446 0.079497
90 -0.002176 0.086746 0.024463
91 -0.000087 -0.034484 -0.168020
92 0.001380 -0.002085 -0.119707
93 0.001773 -0.036039 -0.174019
94 -0.000394 -0.003071 -0.119499
95 -0.002616 -0.035323 -0.175462
96 -0.001520 0.001811 -0.117426
97 0.000323 0.035205 0.162193
98 0.000814 0.008393 0.181935
99 -0.000276 0.035929 0.162456
100 0.000047 0.009262 0.183134
101 0.000487 0.034867 0.162918
102 0.000752 0.008450 0.182790
103 0.001991 -0.013908 0.042587
104 0.002332 -0.025304 0.017891
105 -0.000997 -0.014203 0.040868
106 -0.000670 -0.024573 0.014868
107 -0.000591 -0.012804 0.041719
108 -0.000458 -0.024132 0.019075
109 -0.000242 -0.172196 -0.167001
110 -0.000032 -0.162946 -0.183752
111 -0.000020 -0.170836 -0.167160
112 0.000274 -0.162583 -0.183562
113 -0.000808 -0.170182 -0.167974
114 -0.001155 -0.163225 -0.184086
115 -0.000217 0.055252 -0.209508
116 -0.000984 0.081819 -0.204456
117 -0.000474 0.055029 -0.208605
118 -0.001075 0.079933 -0.205028
119 0.000382 0.052838 -0.210277
120 0.000199 0.081181 -0.203547
121 -0.000080 0.071147 -0.342578
122 -0.000162 0.061717 -0.337307
123 -0.000026 0.072094 -0.337020
124 0.000322 0.062625 -0.333889
125 -0.000021 0.070553 -0.350546
126 0.000003 0.060425 -0.348583
127 -0.000018 -0.029279 -0.205159
128 0.000025 -0.030887 -0.207246
129 0.000024 -0.030104 -0.210106
130 -0.000026 -0.031322 -0.209432
131 0.000009 -0.028149 -0.196869
132 -0.000065 -0.029257 -0.195625
133 0.242151 0.677933 -0.359032
134 -0.179758 0.678629 -0.412409
135 -0.007335 -0.733571 0.378152
----------------------------------------
Tot 0.083695 1.310651 -0.557826
----------------------------------------
Max 0.923612
Res 0.191274 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.923612 constrained
Stress-tensor-Voigt (kbar): -18.30 -19.07 -12.11 0.02 -0.37 -0.01
(Free)E + p*V (eV/cell) -118136.6816
Target enthalpy (eV/cell) -118191.2565
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.345 0.917 0.019 0.221 0.344 0.220 0.072 0.040 0.087
0.096 0.064 0.091 0.085 0.090
134 2.348 0.923 0.018 0.221 0.344 0.220 0.072 0.040 0.087
0.095 0.064 0.091 0.085 0.089
135 2.414 1.064 0.015 0.209 0.372 0.229 0.056 0.034 0.069
0.083 0.054 0.085 0.073 0.070
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.687 1.824 -0.024 1.788 1.707 1.619 -0.102 -0.082 -0.068
0.006 0.005 0.004 0.004 0.006
2 6.805 1.842 -0.032 1.673 1.920 1.674 -0.083 -0.148 -0.073
0.007 0.006 0.004 0.007 0.006
3 6.776 1.851 -0.032 1.606 1.905 1.706 -0.063 -0.140 -0.088
0.006 0.006 0.004 0.006 0.007
4 6.785 1.840 -0.036 1.813 1.703 1.726 -0.119 -0.085 -0.089
0.008 0.008 0.006 0.003 0.006
5 6.786 1.849 -0.032 1.612 1.905 1.711 -0.061 -0.141 -0.090
0.006 0.006 0.005 0.007 0.008
6 6.737 1.827 -0.023 1.764 1.678 1.729 -0.104 -0.078 -0.087
0.007 0.008 0.005 0.003 0.006
7 6.674 1.826 -0.023 1.778 1.706 1.608 -0.098 -0.080 -0.067
0.006 0.005 0.004 0.004 0.005
8 6.797 1.842 -0.031 1.668 1.922 1.668 -0.084 -0.147 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.678 1.828 -0.024 1.778 1.708 1.612 -0.099 -0.081 -0.068
0.006 0.005 0.004 0.004 0.005
10 6.797 1.842 -0.031 1.669 1.921 1.668 -0.084 -0.147 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.786 1.849 -0.032 1.613 1.905 1.711 -0.061 -0.141 -0.090
0.006 0.006 0.005 0.007 0.008
12 6.738 1.827 -0.023 1.765 1.680 1.729 -0.105 -0.078 -0.087
0.007 0.008 0.005 0.004 0.006
25 6.803 1.859 -0.043 1.797 1.706 1.757 -0.110 -0.096 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.804 1.858 -0.042 1.742 1.752 1.768 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.795 1.858 -0.042 1.797 1.697 1.757 -0.108 -0.095 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.807 1.858 -0.042 1.747 1.755 1.767 -0.100 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.804 1.859 -0.043 1.798 1.707 1.758 -0.110 -0.096 -0.101
0.007 0.007 0.006 0.007 0.006
30 6.805 1.858 -0.042 1.742 1.752 1.768 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.810 1.858 -0.042 1.745 1.782 1.743 -0.100 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
32 6.824 1.859 -0.046 1.783 1.712 1.791 -0.108 -0.093 -0.111
0.007 0.008 0.006 0.008 0.007
33 6.810 1.858 -0.042 1.743 1.782 1.745 -0.101 -0.111 -0.097
0.006 0.008 0.005 0.008 0.006
34 6.822 1.859 -0.045 1.786 1.712 1.787 -0.109 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.810 1.858 -0.042 1.743 1.782 1.745 -0.101 -0.111 -0.097
0.006 0.008 0.005 0.008 0.006
36 6.822 1.859 -0.045 1.786 1.711 1.788 -0.109 -0.092 -0.110
0.007 0.007 0.006 0.008 0.007
49 6.834 1.854 -0.044 1.779 1.751 1.776 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.822 1.854 -0.042 1.766 1.760 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.834 1.854 -0.044 1.779 1.751 1.776 -0.108 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.767 1.760 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.839 1.854 -0.044 1.781 1.754 1.777 -0.109 -0.102 -0.110
0.007 0.008 0.006 0.008 0.007
54 6.820 1.854 -0.042 1.766 1.759 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.822 1.855 -0.042 1.758 1.764 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.837 1.855 -0.045 1.777 1.761 1.773 -0.109 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.756 1.760 1.769 -0.102 -0.107 -0.104
0.006 0.008 0.006 0.008 0.007
58 6.838 1.856 -0.045 1.779 1.760 1.774 -0.109 -0.105 -0.108
0.007 0.008 0.006 0.008 0.007
59 6.822 1.855 -0.042 1.758 1.764 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.837 1.855 -0.045 1.777 1.760 1.773 -0.109 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -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 1.761 -0.096 -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 11.255 0.409 0.266 1.981 1.968 1.968 1.982 1.961 0.007
0.009 0.009 0.006 0.005 0.238 0.248 0.198
14 11.201 0.369 0.232 1.968 1.984 1.974 1.980 1.972 0.006
0.003 0.007 0.007 0.006 0.198 0.237 0.259
15 11.273 0.444 0.243 1.980 1.970 1.969 1.983 1.962 0.007
0.009 0.009 0.006 0.005 0.238 0.250 0.197
16 11.205 0.368 0.243 1.968 1.984 1.974 1.978 1.969 0.006
0.002 0.008 0.007 0.006 0.192 0.240 0.261
17 11.253 0.406 0.267 1.981 1.968 1.968 1.982 1.961 0.007
0.009 0.009 0.006 0.005 0.238 0.248 0.198
18 11.201 0.369 0.232 1.968 1.984 1.974 1.980 1.972 0.006
0.003 0.007 0.007 0.006 0.198 0.237 0.259
19 11.174 0.340 0.230 1.974 1.979 1.975 1.981 1.971 0.007
0.005 0.007 0.004 0.006 0.236 0.232 0.226
20 11.166 0.352 0.278 1.976 1.978 1.962 1.974 1.979 0.003
0.007 0.008 0.008 0.005 0.196 0.215 0.225
21 11.182 0.347 0.227 1.975 1.980 1.976 1.980 1.971 0.006
0.005 0.007 0.005 0.006 0.237 0.232 0.228
22 11.166 0.359 0.271 1.977 1.979 1.963 1.974 1.978 0.004
0.007 0.007 0.008 0.005 0.196 0.216 0.222
23 11.182 0.347 0.226 1.975 1.980 1.976 1.980 1.971 0.006
0.005 0.007 0.005 0.006 0.237 0.232 0.228
24 11.166 0.360 0.270 1.977 1.979 1.963 1.974 1.978 0.004
0.007 0.008 0.008 0.005 0.196 0.216 0.222
37 11.175 0.342 0.233 1.978 1.979 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.233
38 11.201 0.393 0.205 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.225 0.227
39 11.175 0.342 0.233 1.978 1.979 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.233
40 11.201 0.392 0.205 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.227
41 11.164 0.326 0.241 1.977 1.979 1.971 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.230 0.232
42 11.208 0.394 0.206 1.977 1.980 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
43 11.199 0.377 0.216 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.222 0.227 0.241
44 11.175 0.318 0.251 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.234 0.226
45 11.199 0.377 0.217 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.223 0.227 0.241
46 11.174 0.316 0.252 1.978 1.978 1.972 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.234 0.226
47 11.201 0.383 0.212 1.975 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.242
48 11.174 0.321 0.248 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.233 0.226
61 11.167 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.165 0.317 0.245 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
63 11.168 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.162 0.315 0.245 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
65 11.168 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.164 0.317 0.245 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
67 11.172 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
68 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.231 0.232
69 11.177 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.225
70 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.230 0.232
71 11.172 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
72 11.178 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.231 0.232
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.321 0.243 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 0.232 0.233 0.231
89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 0.222
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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.222
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 301 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.48404881 0.43760656 0.38613142 2 1 O
0.48440378 0.91041325 0.37710208 2 2 O
0.98450976 0.16720619 0.37799047 2 3 O
0.98448878 0.64256213 0.38216393 2 4 O
0.64894729 0.16563257 0.37743882 2 5 O
0.64776923 0.64524613 0.38296186 2 6 O
0.80992489 0.44027431 0.38739626 2 7 O
0.81761728 0.91531359 0.37604396 2 8 O
0.15948233 0.43967452 0.38702273 2 9 O
0.15115168 0.91511075 0.37627868 2 10 O
0.31970213 0.16559626 0.37742572 2 11 O
0.32066040 0.64514167 0.38290474 2 12 O
0.64764979 0.31857692 0.36458163 3 13 Zn
0.65085270 0.83671504 0.36743242 3 14 Zn
0.98420032 0.32482621 0.36669245 3 15 Zn
0.98451980 0.84488775 0.36580290 3 16 Zn
0.32049550 0.31847261 0.36450089 3 17 Zn
0.31769222 0.83671378 0.36746954 3 18 Zn
0.48431154 0.07676644 0.36617650 3 19 Zn
0.48420635 0.59569480 0.36017132 3 20 Zn
0.15149020 0.08403809 0.36591961 3 21 Zn
0.15143085 0.59840213 0.36081980 3 22 Zn
0.81735049 0.08434525 0.36588412 3 23 Zn
0.81696754 0.59816199 0.36093260 3 24 Zn
0.65065709 0.33418432 0.32363766 2 25 O
0.65138449 0.82509932 0.32409389 2 26 O
0.98433037 0.33846851 0.32519125 2 27 O
0.98442916 0.82599202 0.32320115 2 28 O
0.31810073 0.33416945 0.32359324 2 29 O
0.31727515 0.82525547 0.32413992 2 30 O
0.48440783 0.08110160 0.32223202 2 31 O
0.48437961 0.58034050 0.32074727 2 32 O
0.14970778 0.08348349 0.32205027 2 33 O
0.15195942 0.58067792 0.32116575 2 34 O
0.81901825 0.08358618 0.32202397 2 35 O
0.81677327 0.58063257 0.32130252 2 36 O
0.81771918 0.41188880 0.30832520 3 37 Zn
0.81696646 0.91320821 0.30968457 3 38 Zn
0.15100759 0.41185120 0.30830823 3 39 Zn
0.15178596 0.91321943 0.30965332 3 40 Zn
0.48439141 0.41203004 0.30795005 3 41 Zn
0.48435588 0.91181354 0.30977482 3 42 Zn
0.65099818 0.16190923 0.30848246 3 43 Zn
0.65115513 0.66864136 0.30681159 3 44 Zn
0.31775944 0.16187304 0.30852074 3 45 Zn
0.31766333 0.66894716 0.30684346 3 46 Zn
0.98439437 0.16855559 0.30889321 3 47 Zn
0.98426658 0.66544239 0.30689700 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31872438 0.50634947 0.40354915 1 133 Al
0.64841626 0.50661327 0.40373347 1 134 Al
0.98478081 0.52008648 0.40542823 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -2.8913 D
Electric field for dipole correction = 0.000000 0.000000 0.000799 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.3952 -118191.0938 -118191.1137 0.1138 -4.5011
Dipole moment in unit cell = 0.0000 0.0000 -17.2397 D
Electric field for dipole correction = 0.000000 0.000000 0.004765 Ry/Bohr/e
siesta: 2 -118199.4515 -118190.0815 -118190.1114 0.7008 -3.4388
Dipole moment in unit cell = 0.0000 0.0000 -3.8636 D
Electric field for dipole correction = 0.000000 0.000000 0.001068 Ry/Bohr/e
siesta: 3 -118191.2833 -118191.0992 -118191.1196 0.0617 -4.4934
Dipole moment in unit cell = 0.0000 0.0000 -4.9598 D
Electric field for dipole correction = 0.000000 0.000000 0.001371 Ry/Bohr/e
siesta: 4 -118191.2605 -118191.0921 -118191.1140 0.0198 -4.3251
Dipole moment in unit cell = 0.0000 0.0000 -4.6737 D
Electric field for dipole correction = 0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: 5 -118191.2550 -118191.0973 -118191.1168 0.0202 -4.3845
Dipole moment in unit cell = 0.0000 0.0000 -4.6509 D
Electric field for dipole correction = 0.000000 0.000000 0.001286 Ry/Bohr/e
siesta: 6 -118191.2545 -118191.0980 -118191.1183 0.0202 -4.3893
Dipole moment in unit cell = 0.0000 0.0000 -4.8638 D
Electric field for dipole correction = 0.000000 0.000000 0.001344 Ry/Bohr/e
siesta: 7 -118191.2519 -118191.1670 -118191.1875 0.0314 -4.3596
Dipole moment in unit cell = 0.0000 0.0000 -4.8801 D
Electric field for dipole correction = 0.000000 0.000000 0.001349 Ry/Bohr/e
siesta: 8 -118191.2523 -118191.1741 -118191.1980 0.0312 -4.3573
Dipole moment in unit cell = 0.0000 0.0000 -4.7257 D
Electric field for dipole correction = 0.000000 0.000000 0.001306 Ry/Bohr/e
siesta: 9 -118191.2500 -118191.2233 -118191.2472 0.0118 -4.3863
Dipole moment in unit cell = 0.0000 0.0000 -4.7331 D
Electric field for dipole correction = 0.000000 0.000000 0.001308 Ry/Bohr/e
siesta: 10 -118191.2499 -118191.2244 -118191.2453 0.0114 -4.3850
Dipole moment in unit cell = 0.0000 0.0000 -4.6900 D
Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e
siesta: 11 -118191.2468 -118191.2375 -118191.2585 0.0078 -4.3901
Dipole moment in unit cell = 0.0000 0.0000 -4.6850 D
Electric field for dipole correction = 0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: 12 -118191.2469 -118191.2391 -118191.2612 0.0083 -4.3902
Dipole moment in unit cell = 0.0000 0.0000 -4.6825 D
Electric field for dipole correction = 0.000000 0.000000 0.001294 Ry/Bohr/e
siesta: 13 -118191.2462 -118191.2441 -118191.2661 0.0031 -4.3888
Dipole moment in unit cell = 0.0000 0.0000 -4.6874 D
Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e
siesta: 14 -118191.2463 -118191.2442 -118191.2665 0.0032 -4.3881
Dipole moment in unit cell = 0.0000 0.0000 -4.6762 D
Electric field for dipole correction = 0.000000 0.000000 0.001293 Ry/Bohr/e
siesta: 15 -118191.2459 -118191.2450 -118191.2673 0.0016 -4.3919
Dipole moment in unit cell = 0.0000 0.0000 -4.6757 D
Electric field for dipole correction = 0.000000 0.000000 0.001292 Ry/Bohr/e
siesta: 16 -118191.2459 -118191.2451 -118191.2677 0.0015 -4.3920
Dipole moment in unit cell = 0.0000 0.0000 -4.6707 D
Electric field for dipole correction = 0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 17 -118191.2456 -118191.2457 -118191.2683 0.0007 -4.3928
Dipole moment in unit cell = 0.0000 0.0000 -4.6709 D
Electric field for dipole correction = 0.000000 0.000000 0.001291 Ry/Bohr/e
siesta: 18 -118191.2457 -118191.2457 -118191.2685 0.0006 -4.3927
Dipole moment in unit cell = 0.0000 0.0000 -4.6684 D
Electric field for dipole correction = 0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: 19 -118191.2456 -118191.2460 -118191.2688 0.0001 -4.3931
Dipole moment in unit cell = 0.0000 0.0000 -4.6678 D
Electric field for dipole correction = 0.000000 0.000000 0.001290 Ry/Bohr/e
siesta: E_KS(eV) = -118191.2460
siesta: Atomic forces (eV/Ang):
1 0.005209 0.101653 0.456090
2 -0.021764 -0.000428 0.220052
3 -0.010866 0.011485 0.162085
4 -0.010727 0.441042 -0.140165
5 0.051627 -0.447418 0.385942
6 0.173538 -0.433493 0.078430
7 0.240312 0.063494 0.270107
8 -0.202227 -0.092102 0.171649
9 -0.288457 0.051972 0.224772
10 0.193732 -0.074100 0.146638
11 -0.037398 -0.446056 0.381974
12 -0.188647 -0.407823 0.076860
13 0.209110 0.371255 -0.308138
14 0.201758 0.095585 0.184265
15 0.012853 -0.051051 -0.172264
16 -0.023086 0.008537 0.022613
17 -0.225794 0.370672 -0.322752
18 -0.151933 0.101361 0.185376
19 0.007595 0.173541 0.088921
20 0.023979 0.629127 -0.079180
21 -0.076785 -0.158624 0.115434
22 0.251401 0.152222 -0.076329
23 0.061888 -0.114999 0.119135
24 -0.212219 0.161264 -0.032181
25 -0.003625 0.078959 0.220207
26 -0.039241 0.118776 0.040786
27 0.003277 0.031501 0.226163
28 0.000110 -0.098902 0.038414
29 0.000902 0.075863 0.210003
30 0.040826 0.129604 0.045845
31 0.000792 -0.014591 0.006777
32 -0.001537 0.097014 -0.034622
33 0.025884 -0.021080 0.024200
34 -0.014808 0.058036 0.098448
35 -0.024579 -0.021909 0.024186
36 0.013610 0.056005 0.060796
37 -0.006367 -0.019604 0.051691
38 0.083371 0.045319 0.087936
39 0.004909 -0.017696 0.047315
40 -0.088180 0.044130 0.086772
41 -0.000093 -0.112731 0.014074
42 0.003715 0.116594 0.059413
43 -0.023259 0.017725 0.037608
44 -0.003275 0.164612 0.057992
45 0.020909 0.018506 0.037959
46 -0.005554 0.142459 0.064540
47 0.000849 -0.018977 0.035837
48 0.009770 0.114155 0.192888
49 0.018249 0.040229 0.217393
50 -0.032783 -0.137833 0.343610
51 -0.022885 0.034629 0.206684
52 0.031715 -0.132596 0.340682
53 0.004383 0.048300 -0.022697
54 0.002011 -0.160118 0.404212
55 -0.011990 0.216569 0.425285
56 0.003606 -0.113901 -0.005921
57 -0.003908 0.292124 0.445406
58 -0.007545 -0.152314 -0.092263
59 0.009395 0.213493 0.425379
60 0.000542 -0.112344 -0.043689
61 -0.000217 -0.021525 0.070989
62 -0.006983 0.046582 -0.225585
63 0.002580 -0.009964 0.038970
64 -0.002713 0.045359 -0.219327
65 0.006361 -0.022109 0.070247
66 0.016836 0.048620 -0.217487
67 -0.001203 -0.250641 -0.320935
68 -0.011213 0.202913 -0.207879
69 0.005934 -0.250006 -0.356106
70 0.000889 0.206648 -0.153258
71 -0.001096 -0.249590 -0.323107
72 0.013070 0.215303 -0.208134
73 0.002674 0.016073 -0.017124
74 -0.002387 -0.009757 0.111228
75 0.002228 0.013987 -0.012668
76 0.004807 -0.008849 0.114185
77 -0.000448 0.015283 -0.018331
78 0.002501 -0.011755 0.105267
79 0.000009 0.054354 0.107905
80 0.001615 -0.046590 0.049069
81 -0.000266 0.056007 0.099852
82 -0.000152 -0.047421 0.051295
83 0.002936 0.053081 0.111470
84 0.000053 -0.049405 0.055967
85 0.000652 -0.008957 0.073267
86 0.001788 0.084081 0.021688
87 -0.002678 -0.005126 0.079748
88 -0.003556 0.084236 0.026211
89 -0.000091 -0.012346 0.079372
90 -0.001216 0.084244 0.026505
91 -0.000422 -0.032974 -0.165517
92 0.000419 -0.003281 -0.119759
93 0.002184 -0.034524 -0.171615
94 0.000552 -0.004327 -0.119579
95 -0.002691 -0.034615 -0.173595
96 -0.001508 0.001036 -0.117797
97 0.000384 0.034626 0.162238
98 0.001059 0.009019 0.180948
99 -0.000282 0.035298 0.162404
100 0.000041 0.009792 0.181733
101 0.000432 0.034289 0.163032
102 0.000531 0.009055 0.181809
103 0.001892 -0.014274 0.041410
104 0.002147 -0.024942 0.017874
105 -0.000974 -0.014454 0.039984
106 -0.000678 -0.024285 0.015107
107 -0.000512 -0.013157 0.040501
108 -0.000301 -0.023762 0.019059
109 -0.000253 -0.172067 -0.167197
110 -0.000047 -0.163104 -0.183217
111 -0.000091 -0.170795 -0.167347
112 0.000111 -0.162812 -0.182831
113 -0.000730 -0.170141 -0.168168
114 -0.000994 -0.163446 -0.183356
115 -0.000202 0.055988 -0.209100
116 -0.000984 0.081195 -0.204169
117 -0.000362 0.055754 -0.208297
118 -0.000969 0.079371 -0.204963
119 0.000260 0.053554 -0.209948
120 0.000084 0.080623 -0.203483
121 -0.000087 0.070973 -0.342710
122 -0.000168 0.061951 -0.337589
123 -0.000041 0.071897 -0.337165
124 0.000297 0.062889 -0.334182
125 0.000006 0.070353 -0.350686
126 0.000026 0.060677 -0.348874
127 -0.000018 -0.029324 -0.205142
128 0.000025 -0.030864 -0.207259
129 0.000023 -0.030157 -0.210092
130 -0.000031 -0.031305 -0.209447
131 0.000010 -0.028202 -0.196855
132 -0.000060 -0.029240 -0.195639
133 0.142906 0.464007 -0.442716
134 -0.063572 0.443806 -0.497795
135 -0.013656 -0.633102 0.137202
----------------------------------------
Tot 0.066765 1.556853 -0.480845
----------------------------------------
Max 0.633102
Res 0.153761 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.633102 constrained
Stress-tensor-Voigt (kbar): -18.44 -18.77 -11.70 0.01 -0.44 -0.02
(Free)E + p*V (eV/cell) -118137.3219
Target enthalpy (eV/cell) -118191.2689
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.352 0.928 0.018 0.220 0.351 0.222 0.070 0.040 0.085
0.094 0.062 0.090 0.083 0.088
134 2.356 0.936 0.018 0.220 0.351 0.222 0.070 0.040 0.085
0.093 0.062 0.090 0.083 0.087
135 2.426 1.084 0.015 0.208 0.378 0.229 0.055 0.035 0.066
0.081 0.053 0.082 0.072 0.068
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.689 1.827 -0.026 1.789 1.708 1.622 -0.103 -0.083 -0.069
0.006 0.005 0.004 0.004 0.006
2 6.804 1.842 -0.031 1.675 1.924 1.668 -0.083 -0.148 -0.072
0.007 0.006 0.004 0.007 0.006
3 6.776 1.851 -0.032 1.610 1.908 1.700 -0.065 -0.140 -0.087
0.006 0.006 0.004 0.006 0.007
4 6.782 1.839 -0.035 1.810 1.702 1.724 -0.118 -0.084 -0.089
0.008 0.008 0.006 0.003 0.006
5 6.783 1.850 -0.032 1.615 1.907 1.704 -0.063 -0.141 -0.088
0.006 0.006 0.005 0.007 0.007
6 6.743 1.828 -0.025 1.773 1.680 1.731 -0.107 -0.079 -0.088
0.008 0.008 0.005 0.003 0.006
7 6.671 1.829 -0.023 1.777 1.704 1.605 -0.098 -0.080 -0.066
0.006 0.005 0.004 0.004 0.005
8 6.797 1.841 -0.031 1.670 1.925 1.664 -0.084 -0.147 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.676 1.829 -0.024 1.777 1.707 1.610 -0.099 -0.081 -0.068
0.006 0.005 0.004 0.004 0.005
10 6.796 1.842 -0.031 1.670 1.923 1.664 -0.084 -0.147 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.784 1.850 -0.032 1.616 1.907 1.705 -0.063 -0.141 -0.088
0.006 0.006 0.005 0.007 0.007
12 6.744 1.828 -0.025 1.774 1.680 1.730 -0.107 -0.079 -0.088
0.008 0.008 0.005 0.003 0.006
25 6.806 1.859 -0.043 1.799 1.708 1.758 -0.111 -0.096 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.803 1.858 -0.042 1.742 1.752 1.767 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.799 1.858 -0.042 1.799 1.699 1.758 -0.109 -0.096 -0.101
0.007 0.007 0.006 0.007 0.006
28 6.809 1.858 -0.043 1.747 1.757 1.768 -0.101 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.807 1.859 -0.043 1.799 1.709 1.758 -0.111 -0.096 -0.101
0.007 0.007 0.006 0.007 0.006
30 6.804 1.858 -0.042 1.742 1.752 1.768 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.811 1.858 -0.043 1.745 1.783 1.743 -0.101 -0.112 -0.097
0.006 0.008 0.006 0.008 0.006
32 6.824 1.859 -0.046 1.784 1.713 1.791 -0.108 -0.093 -0.111
0.007 0.008 0.006 0.008 0.007
33 6.810 1.858 -0.043 1.742 1.783 1.745 -0.101 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
34 6.823 1.859 -0.045 1.785 1.715 1.786 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.810 1.858 -0.043 1.743 1.784 1.745 -0.101 -0.112 -0.097
0.006 0.008 0.005 0.008 0.006
36 6.823 1.859 -0.045 1.785 1.714 1.787 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
49 6.833 1.854 -0.043 1.779 1.751 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.822 1.854 -0.042 1.767 1.760 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.043 1.779 1.751 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.822 1.854 -0.042 1.767 1.760 1.762 -0.105 -0.105 -0.104
0.007 0.008 0.006 0.008 0.006
53 6.837 1.854 -0.044 1.781 1.754 1.777 -0.109 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.821 1.854 -0.042 1.766 1.759 1.762 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.822 1.855 -0.042 1.758 1.763 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.855 -0.045 1.777 1.761 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.756 1.760 1.768 -0.102 -0.107 -0.104
0.006 0.008 0.006 0.008 0.007
58 6.836 1.855 -0.044 1.778 1.760 1.773 -0.109 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.822 1.855 -0.042 1.758 1.763 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.045 1.777 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.255 0.414 0.260 1.981 1.969 1.968 1.982 1.962 0.007
0.009 0.009 0.006 0.005 0.238 0.247 0.198
14 11.200 0.369 0.232 1.966 1.984 1.974 1.979 1.972 0.006
0.003 0.008 0.007 0.007 0.197 0.237 0.258
15 11.268 0.443 0.239 1.980 1.971 1.969 1.983 1.963 0.007
0.009 0.009 0.006 0.005 0.237 0.248 0.197
16 11.205 0.372 0.241 1.968 1.984 1.974 1.977 1.969 0.006
0.003 0.008 0.007 0.006 0.192 0.240 0.260
17 11.253 0.410 0.261 1.981 1.970 1.968 1.982 1.962 0.007
0.009 0.009 0.006 0.005 0.239 0.247 0.198
18 11.200 0.369 0.233 1.966 1.984 1.974 1.979 1.972 0.006
0.003 0.008 0.007 0.007 0.197 0.237 0.258
19 11.173 0.338 0.231 1.972 1.979 1.975 1.981 1.971 0.007
0.005 0.007 0.004 0.006 0.236 0.232 0.227
20 11.164 0.349 0.278 1.976 1.978 1.962 1.974 1.979 0.003
0.007 0.008 0.008 0.005 0.198 0.215 0.224
21 11.179 0.342 0.230 1.973 1.980 1.975 1.980 1.971 0.006
0.005 0.007 0.005 0.006 0.237 0.233 0.229
22 11.166 0.357 0.270 1.977 1.979 1.964 1.974 1.978 0.004
0.007 0.007 0.008 0.005 0.198 0.216 0.222
23 11.178 0.342 0.229 1.973 1.980 1.975 1.980 1.971 0.006
0.005 0.007 0.005 0.006 0.237 0.233 0.229
24 11.166 0.359 0.269 1.977 1.979 1.964 1.974 1.978 0.004
0.007 0.008 0.008 0.005 0.198 0.216 0.222
37 11.173 0.339 0.234 1.978 1.980 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.232
38 11.200 0.391 0.206 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.227
39 11.172 0.338 0.235 1.978 1.980 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.232
40 11.200 0.390 0.206 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.227
41 11.164 0.325 0.241 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.230 0.231
42 11.207 0.393 0.206 1.977 1.980 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
43 11.198 0.376 0.217 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.222 0.227 0.241
44 11.174 0.318 0.250 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.234 0.226
45 11.198 0.376 0.217 1.975 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.222 0.227 0.241
46 11.173 0.316 0.251 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.236 0.234 0.226
47 11.201 0.383 0.213 1.975 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.242
48 11.173 0.321 0.247 1.978 1.979 1.972 1.980 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.234 0.226
61 11.167 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
63 11.168 0.328 0.238 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.163 0.316 0.245 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
65 11.168 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.164 0.317 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
67 11.172 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
68 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
69 11.177 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.174 0.342 0.231 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.230 0.232
71 11.172 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
72 11.177 0.343 0.231 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
85 11.171 0.321 0.243 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 0.232 0.233 0.231
87 11.170 0.321 0.243 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 0.232 0.233 0.231
89 11.170 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 0.196 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
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 0.196 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
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 0.200 0.222
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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.222
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0322
* Maximum dynamic memory allocated = 304 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
0.48411695 0.43801257 0.38742643 2 1 O
0.48432075 0.91069860 0.37763561 2 2 O
0.98449468 0.16899265 0.37843443 2 3 O
0.98445252 0.64548456 0.38222754 2 4 O
0.64908449 0.16459772 0.37814825 2 5 O
0.64847079 0.64454225 0.38305540 2 6 O
0.81142383 0.44157541 0.38835662 2 7 O
0.81710897 0.91405256 0.37657786 2 8 O
0.15748396 0.44070090 0.38791003 2 9 O
0.15160999 0.91388790 0.37675713 2 10 O
0.31963595 0.16452381 0.37811854 2 11 O
0.31987948 0.64458165 0.38299446 2 12 O
0.64998780 0.31910635 0.36438681 3 13 Zn
0.65187365 0.83706368 0.36776525 3 14 Zn
0.98442516 0.32417137 0.36672980 3 15 Zn
0.98438631 0.84446463 0.36605326 3 16 Zn
0.31790136 0.31893749 0.36426779 3 17 Zn
0.31694352 0.83703563 0.36780768 3 18 Zn
0.48437054 0.07707678 0.36638426 3 19 Zn
0.48429275 0.60150303 0.35992603 3 20 Zn
0.15110951 0.08255778 0.36612854 3 21 Zn
0.15170333 0.60015606 0.36049393 3 22 Zn
0.81763348 0.08309652 0.36609027 3 23 Zn
0.81694529 0.59995337 0.36064320 3 24 Zn
0.65040914 0.33485600 0.32404215 2 25 O
0.65123423 0.82587185 0.32417843 2 26 O
0.98434572 0.33840519 0.32545188 2 27 O
0.98442544 0.82511166 0.32340008 2 28 O
0.31833038 0.33480561 0.32399058 2 29 O
0.31744168 0.82614214 0.32423195 2 30 O
0.48440523 0.08117783 0.32225520 2 31 O
0.48437141 0.58082450 0.32069068 2 32 O
0.14994854 0.08353154 0.32210547 2 33 O
0.15178091 0.58158202 0.32151068 2 34 O
0.81880424 0.08364674 0.32207909 2 35 O
0.81694218 0.58151780 0.32160175 2 36 O
0.81741867 0.41198411 0.30820806 3 37 Zn
0.81738267 0.91331627 0.30983457 3 38 Zn
0.15130577 0.41194126 0.30816846 3 39 Zn
0.15134212 0.91332526 0.30979727 3 40 Zn
0.48440472 0.41184157 0.30773117 3 41 Zn
0.48437952 0.91238603 0.30987831 3 42 Zn
0.65087027 0.16214814 0.30845514 3 43 Zn
0.65093073 0.67053022 0.30680146 3 44 Zn
0.31788317 0.16209706 0.30848223 3 45 Zn
0.31781486 0.67076905 0.30685184 3 46 Zn
0.98440201 0.16826306 0.30882058 3 47 Zn
0.98430332 0.66631128 0.30677321 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31935852 0.50755581 0.40239168 1 133 Al
0.64868982 0.50743177 0.40246984 1 134 Al
0.98456051 0.51531104 0.40487531 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 14
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -8.2996 D
Electric field for dipole correction = 0.000000 0.000000 0.002294 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8165 -118191.5633 -118191.5861 0.1845 -3.5491
Dipole moment in unit cell = 0.0000 0.0000 18.7091 D
Electric field for dipole correction = 0.000000 0.000000 -0.005171 Ry/Bohr/e
siesta: 2 -118253.1023 -118188.1397 -118188.1633 1.1013 -2.3007
Dipole moment in unit cell = 0.0000 0.0000 -7.7818 D
Electric field for dipole correction = 0.000000 0.000000 0.002151 Ry/Bohr/e
siesta: 3 -118191.6782 -118191.5538 -118191.6758 0.1612 -3.6370
Dipole moment in unit cell = 0.0000 0.0000 -5.3784 D
Electric field for dipole correction = 0.000000 0.000000 0.001487 Ry/Bohr/e
siesta: 4 -118191.4372 -118191.4584 -118191.4840 0.0627 -4.0664
Dipole moment in unit cell = 0.0000 0.0000 -4.6895 D
Electric field for dipole correction = 0.000000 0.000000 0.001296 Ry/Bohr/e
siesta: 5 -118191.4419 -118191.4127 -118191.4321 0.0399 -4.1988
Dipole moment in unit cell = 0.0000 0.0000 -4.5687 D
Electric field for dipole correction = 0.000000 0.000000 0.001263 Ry/Bohr/e
siesta: 6 -118191.4424 -118191.3995 -118191.4188 0.0302 -4.2237
Dipole moment in unit cell = 0.0000 0.0000 -5.0180 D
Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 7 -118191.4277 -118191.3698 -118191.3892 0.0280 -4.1536
Dipole moment in unit cell = 0.0000 0.0000 -5.1594 D
Electric field for dipole correction = 0.000000 0.000000 0.001426 Ry/Bohr/e
siesta: 8 -118191.4215 -118191.3782 -118191.3976 0.0237 -4.1262
Dipole moment in unit cell = 0.0000 0.0000 -5.3437 D
Electric field for dipole correction = 0.000000 0.000000 0.001477 Ry/Bohr/e
siesta: 9 -118191.4165 -118191.3387 -118191.3581 0.0132 -4.0923
Dipole moment in unit cell = 0.0000 0.0000 -5.3616 D
Electric field for dipole correction = 0.000000 0.000000 0.001482 Ry/Bohr/e
siesta: 10 -118191.4151 -118191.3352 -118191.3545 0.0208 -4.0879
Dipole moment in unit cell = 0.0000 0.0000 -5.3521 D
Electric field for dipole correction = 0.000000 0.000000 0.001479 Ry/Bohr/e
siesta: 11 -118191.4122 -118191.3365 -118191.3558 0.0031 -4.0920
Dipole moment in unit cell = 0.0000 0.0000 -5.3420 D
Electric field for dipole correction = 0.000000 0.000000 0.001477 Ry/Bohr/e
siesta: 12 -118191.4123 -118191.3369 -118191.3562 0.0030 -4.0941
Dipole moment in unit cell = 0.0000 0.0000 -5.2891 D
Electric field for dipole correction = 0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 13 -118191.4121 -118191.3565 -118191.3758 0.0021 -4.1034
Dipole moment in unit cell = 0.0000 0.0000 -5.2884 D
Electric field for dipole correction = 0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 14 -118191.4120 -118191.3668 -118191.3862 0.0019 -4.1027
Dipole moment in unit cell = 0.0000 0.0000 -5.2939 D
Electric field for dipole correction = 0.000000 0.000000 0.001463 Ry/Bohr/e
siesta: 15 -118191.4119 -118191.3907 -118191.4101 0.0008 -4.0997
Dipole moment in unit cell = 0.0000 0.0000 -5.3049 D
Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e
siesta: 16 -118191.4117 -118191.4045 -118191.4239 0.0002 -4.0991
Dipole moment in unit cell = 0.0000 0.0000 -5.3016 D
Electric field for dipole correction = 0.000000 0.000000 0.001465 Ry/Bohr/e
siesta: E_KS(eV) = -118191.4043
siesta: Atomic forces (eV/Ang):
1 0.014825 0.153863 0.112031
2 0.027992 -0.210665 0.104337
3 -0.009478 -0.544176 0.096267
4 0.003576 -0.230209 0.019377
5 0.117791 0.076900 0.051923
6 0.084067 0.030938 -0.215350
7 0.310855 -0.057469 0.041150
8 0.078911 0.076321 0.105252
9 -0.300268 -0.018862 0.054238
10 -0.080607 0.042893 0.102533
11 -0.121277 0.076035 0.047100
12 -0.078812 0.041912 -0.224715
13 0.105277 -0.343569 0.095166
14 -0.253059 0.111020 0.089423
15 0.005386 0.112417 -0.249466
16 0.014899 -0.073051 0.083265
17 -0.053129 -0.328472 0.111237
18 0.202997 0.116627 0.079240
19 -0.001998 0.197543 0.194612
20 0.008137 0.278733 -0.039825
21 -0.023679 -0.150732 0.210777
22 -0.100383 0.151485 0.383367
23 0.039449 -0.110792 0.206429
24 0.079489 0.152515 0.380818
25 0.025552 0.086017 -0.168080
26 -0.025855 0.174140 0.101389
27 0.003991 0.080792 -0.027146
28 -0.001878 0.087372 0.033124
29 -0.027515 0.091722 -0.193940
30 0.027265 0.162238 0.093525
31 0.003352 0.066955 0.002840
32 -0.002855 0.075511 -0.099047
33 -0.000984 -0.006502 0.028382
34 0.056968 -0.067225 -0.462640
35 -0.002822 -0.011894 0.031913
36 -0.058367 -0.056400 -0.444773
37 0.084649 0.035091 0.182965
38 0.063966 0.036149 0.042947
39 -0.082723 0.036418 0.204547
40 -0.061980 0.032346 0.044940
41 -0.001400 -0.035898 0.230576
42 0.000468 0.047600 0.032395
43 -0.006742 -0.013953 0.095978
44 0.070901 -0.089295 0.068518
45 0.003516 -0.010602 0.101254
46 -0.062901 -0.116481 0.061275
47 0.001783 0.003917 0.126410
48 -0.000087 0.039777 0.282458
49 0.012216 0.042140 0.192748
50 -0.025441 -0.141671 0.377824
51 -0.016030 0.038615 0.176039
52 0.023949 -0.136415 0.372674
53 0.003490 0.037728 -0.095921
54 0.002456 -0.159704 0.409373
55 -0.012552 0.243806 0.424353
56 0.010234 -0.123824 -0.017767
57 -0.003519 0.303060 0.422829
58 -0.006082 -0.166461 -0.151279
59 0.009668 0.241596 0.421664
60 -0.007586 -0.123475 -0.045089
61 0.001211 -0.039265 0.074620
62 -0.015593 0.062883 -0.226961
63 0.003312 -0.032304 0.042360
64 -0.002780 0.071909 -0.212339
65 0.004204 -0.040341 0.073648
66 0.025418 0.067342 -0.221660
67 -0.005725 -0.265803 -0.347097
68 -0.009180 0.218136 -0.201792
69 0.003621 -0.265365 -0.364192
70 0.000860 0.227194 -0.153963
71 0.005730 -0.264319 -0.347960
72 0.011096 0.230975 -0.203155
73 0.002124 0.020799 -0.018479
74 -0.001634 -0.014491 0.115249
75 0.002130 0.019675 -0.013652
76 0.004741 -0.015243 0.119189
77 0.000257 0.020091 -0.019512
78 0.001827 -0.016850 0.109579
79 0.000422 0.057380 0.116788
80 0.001161 -0.048208 0.041521
81 0.000080 0.058980 0.107780
82 -0.000181 -0.050527 0.045697
83 0.002164 0.056098 0.119642
84 0.000509 -0.051013 0.048334
85 0.000565 -0.014025 0.072882
86 0.001673 0.089578 0.020525
87 -0.002662 -0.010499 0.078593
88 -0.003627 0.090528 0.026745
89 -0.000020 -0.017529 0.078419
90 -0.001019 0.090485 0.027018
91 -0.000795 -0.031288 -0.169854
92 0.001052 -0.005643 -0.116613
93 0.002336 -0.032832 -0.175578
94 -0.000115 -0.006638 -0.116418
95 -0.002469 -0.032983 -0.178564
96 -0.001471 -0.001644 -0.114212
97 0.000364 0.036189 0.162609
98 0.001072 0.007261 0.180944
99 -0.000277 0.036789 0.162708
100 0.000069 0.008167 0.181686
101 0.000448 0.035810 0.163317
102 0.000474 0.007335 0.181755
103 0.001859 -0.014710 0.042956
104 0.002246 -0.024330 0.016037
105 -0.001016 -0.014896 0.041578
106 -0.000676 -0.023635 0.013176
107 -0.000465 -0.013596 0.042111
108 -0.000393 -0.023137 0.017255
109 -0.000224 -0.173544 -0.167150
110 -0.000025 -0.161984 -0.183785
111 -0.000090 -0.172239 -0.167305
112 0.000112 -0.161695 -0.183369
113 -0.000758 -0.171590 -0.168113
114 -0.001008 -0.162350 -0.183868
115 -0.000228 0.055215 -0.209781
116 -0.001002 0.082355 -0.203761
117 -0.000346 0.054957 -0.208977
118 -0.000991 0.080543 -0.204447
119 0.000273 0.052763 -0.210680
120 0.000125 0.081802 -0.202971
121 -0.000075 0.071482 -0.342354
122 -0.000157 0.061591 -0.337306
123 -0.000023 0.072410 -0.336828
124 0.000285 0.062526 -0.333918
125 0.000012 0.070863 -0.350340
126 0.000050 0.060313 -0.348605
127 -0.000019 -0.029388 -0.205512
128 0.000024 -0.030957 -0.207637
129 0.000026 -0.030223 -0.210463
130 -0.000036 -0.031399 -0.209823
131 0.000007 -0.028267 -0.197225
132 -0.000055 -0.029333 -0.196016
133 0.115236 0.080416 0.198215
134 -0.151519 0.117516 0.184075
135 0.021661 0.096349 -0.055377
----------------------------------------
Tot 0.082245 0.315016 -1.224155
----------------------------------------
Max 0.544176
Res 0.137067 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.544176 constrained
Stress-tensor-Voigt (kbar): -18.50 -18.31 -12.63 -0.00 -0.72 -0.02
(Free)E + p*V (eV/cell) -118136.8956
Target enthalpy (eV/cell) -118191.4237
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.312 0.876 0.021 0.217 0.334 0.217 0.072 0.040 0.092
0.100 0.066 0.095 0.090 0.092
134 2.310 0.874 0.021 0.218 0.331 0.216 0.072 0.040 0.092
0.100 0.066 0.095 0.091 0.092
135 2.436 1.072 0.015 0.212 0.369 0.229 0.060 0.033 0.070
0.084 0.057 0.086 0.075 0.074
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.681 1.818 -0.021 1.785 1.704 1.615 -0.099 -0.081 -0.065
0.006 0.005 0.004 0.004 0.005
2 6.797 1.843 -0.031 1.670 1.915 1.671 -0.083 -0.147 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.772 1.852 -0.031 1.606 1.899 1.707 -0.062 -0.139 -0.088
0.005 0.006 0.005 0.006 0.007
4 6.755 1.834 -0.029 1.788 1.689 1.719 -0.110 -0.079 -0.086
0.008 0.008 0.005 0.003 0.006
5 6.773 1.854 -0.032 1.611 1.895 1.704 -0.064 -0.139 -0.087
0.005 0.006 0.005 0.007 0.007
6 6.760 1.830 -0.028 1.789 1.688 1.733 -0.113 -0.081 -0.089
0.008 0.008 0.005 0.003 0.006
7 6.673 1.823 -0.022 1.779 1.704 1.609 -0.098 -0.080 -0.066
0.006 0.005 0.003 0.004 0.005
8 6.799 1.842 -0.031 1.673 1.918 1.667 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.007 0.006
9 6.674 1.825 -0.023 1.778 1.706 1.609 -0.098 -0.080 -0.066
0.006 0.005 0.003 0.004 0.005
10 6.798 1.842 -0.031 1.673 1.917 1.668 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.007 0.006
11 6.773 1.854 -0.032 1.612 1.895 1.704 -0.064 -0.139 -0.087
0.005 0.006 0.005 0.007 0.007
12 6.761 1.830 -0.028 1.789 1.689 1.733 -0.113 -0.081 -0.089
0.008 0.008 0.005 0.003 0.006
25 6.806 1.860 -0.044 1.802 1.702 1.760 -0.111 -0.094 -0.102
0.007 0.007 0.006 0.007 0.006
26 6.803 1.859 -0.042 1.741 1.752 1.767 -0.097 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.795 1.859 -0.042 1.798 1.695 1.756 -0.108 -0.095 -0.101
0.006 0.007 0.006 0.007 0.006
28 6.809 1.858 -0.043 1.747 1.757 1.768 -0.100 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.807 1.860 -0.044 1.802 1.703 1.761 -0.112 -0.094 -0.102
0.007 0.007 0.006 0.007 0.006
30 6.803 1.859 -0.042 1.741 1.752 1.767 -0.097 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.809 1.859 -0.043 1.742 1.783 1.743 -0.100 -0.112 -0.097
0.006 0.008 0.006 0.008 0.006
32 6.820 1.860 -0.046 1.781 1.709 1.791 -0.108 -0.092 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.808 1.859 -0.042 1.741 1.782 1.745 -0.100 -0.111 -0.097
0.006 0.008 0.005 0.008 0.006
34 6.823 1.859 -0.046 1.786 1.711 1.789 -0.109 -0.091 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.808 1.859 -0.042 1.741 1.782 1.745 -0.100 -0.111 -0.097
0.006 0.008 0.005 0.008 0.006
36 6.822 1.859 -0.045 1.785 1.710 1.789 -0.109 -0.091 -0.110
0.007 0.007 0.006 0.008 0.007
49 6.833 1.854 -0.044 1.780 1.750 1.775 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.821 1.854 -0.042 1.766 1.760 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.044 1.780 1.750 1.776 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.766 1.760 1.761 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.839 1.854 -0.044 1.783 1.753 1.778 -0.109 -0.101 -0.110
0.007 0.008 0.006 0.008 0.007
54 6.820 1.854 -0.042 1.765 1.759 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.822 1.856 -0.042 1.758 1.763 1.769 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.777 1.761 1.772 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.756 1.760 1.769 -0.102 -0.107 -0.104
0.006 0.008 0.006 0.008 0.007
58 6.837 1.855 -0.045 1.778 1.760 1.773 -0.109 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.822 1.855 -0.042 1.758 1.763 1.769 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.045 1.777 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.107 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.749 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -0.096 -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 11.269 0.435 0.257 1.981 1.969 1.966 1.982 1.964 0.007
0.009 0.009 0.007 0.005 0.241 0.244 0.194
14 11.204 0.369 0.236 1.967 1.984 1.974 1.979 1.972 0.005
0.003 0.008 0.007 0.006 0.196 0.237 0.261
15 11.275 0.439 0.250 1.981 1.969 1.968 1.983 1.962 0.007
0.009 0.009 0.006 0.005 0.240 0.248 0.198
16 11.206 0.369 0.241 1.969 1.984 1.974 1.978 1.969 0.005
0.002 0.007 0.007 0.006 0.195 0.238 0.260
17 11.267 0.432 0.258 1.981 1.969 1.966 1.982 1.964 0.006
0.009 0.009 0.007 0.005 0.241 0.244 0.195
18 11.204 0.368 0.236 1.967 1.984 1.974 1.979 1.972 0.005
0.003 0.008 0.007 0.006 0.196 0.237 0.261
19 11.180 0.343 0.230 1.974 1.979 1.975 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.231 0.229
20 11.173 0.362 0.277 1.977 1.978 1.962 1.974 1.979 0.004
0.007 0.008 0.008 0.005 0.193 0.216 0.224
21 11.188 0.352 0.226 1.975 1.980 1.976 1.980 1.972 0.006
0.005 0.007 0.005 0.006 0.237 0.232 0.230
22 11.168 0.360 0.273 1.977 1.978 1.962 1.974 1.978 0.004
0.007 0.007 0.008 0.005 0.195 0.215 0.223
23 11.188 0.352 0.225 1.975 1.980 1.976 1.980 1.972 0.006
0.005 0.007 0.005 0.006 0.237 0.232 0.230
24 11.169 0.362 0.272 1.977 1.978 1.962 1.974 1.978 0.004
0.007 0.008 0.008 0.005 0.195 0.215 0.223
37 11.178 0.348 0.230 1.978 1.979 1.972 1.978 1.977 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.232
38 11.203 0.395 0.204 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.227
39 11.177 0.348 0.230 1.978 1.979 1.972 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.226 0.230 0.232
40 11.203 0.394 0.205 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.227
41 11.165 0.330 0.239 1.978 1.979 1.971 1.978 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.229 0.231
42 11.207 0.392 0.207 1.977 1.980 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
43 11.202 0.381 0.215 1.975 1.980 1.975 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.242
44 11.178 0.320 0.251 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.237 0.234 0.227
45 11.201 0.381 0.215 1.975 1.980 1.975 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.242
46 11.177 0.319 0.251 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.237 0.234 0.227
47 11.205 0.388 0.210 1.975 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.223 0.227 0.242
48 11.172 0.317 0.249 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.233 0.227
61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
63 11.168 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.162 0.315 0.245 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.164 0.317 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
67 11.172 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.225
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.231 0.232
69 11.177 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.225
70 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.230 0.232
71 11.173 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.225
72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.231 0.232
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 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 0.232 0.233 0.231
89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 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
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 11.173 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
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 11.173 0.403 0.197 1.975 1.979 1.977 1.981 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 11.173 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
115 11.169 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 0.200 0.222
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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.222
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 306 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
0.48411348 0.43799185 0.38736034 2 1 O
0.48432499 0.91068404 0.37760839 2 2 O
0.98449545 0.16890148 0.37841177 2 3 O
0.98445437 0.64533541 0.38222430 2 4 O
0.64907749 0.16465053 0.37811204 2 5 O
0.64843499 0.64457817 0.38305063 2 6 O
0.81134734 0.44150901 0.38830761 2 7 O
0.81713491 0.91411692 0.37655061 2 8 O
0.15758595 0.44064852 0.38786474 2 9 O
0.15158660 0.91395030 0.37673271 2 10 O
0.31963933 0.16457854 0.37808318 2 11 O
0.31991934 0.64461023 0.38298988 2 12 O
0.64986848 0.31907933 0.36439675 3 13 Zn
0.65182155 0.83704588 0.36774827 3 14 Zn
0.98441369 0.32420479 0.36672789 3 15 Zn
0.98439312 0.84448622 0.36604048 3 16 Zn
0.31803375 0.31891377 0.36427969 3 17 Zn
0.31698173 0.83701921 0.36779042 3 18 Zn
0.48436752 0.07706094 0.36637366 3 19 Zn
0.48428834 0.60120661 0.35993855 3 20 Zn
0.15112894 0.08263332 0.36611788 3 21 Zn
0.15168942 0.60006655 0.36051056 3 22 Zn
0.81761903 0.08316025 0.36607975 3 23 Zn
0.81694642 0.59986195 0.36065797 3 24 Zn
0.65042180 0.33482172 0.32402151 2 25 O
0.65124190 0.82583243 0.32417412 2 26 O
0.98434493 0.33840842 0.32543858 2 27 O
0.98442563 0.82515659 0.32338993 2 28 O
0.31831866 0.33477314 0.32397030 2 29 O
0.31743318 0.82609689 0.32422725 2 30 O
0.48440536 0.08117394 0.32225402 2 31 O
0.48437183 0.58079980 0.32069357 2 32 O
0.14993625 0.08352909 0.32210265 2 33 O
0.15179002 0.58153588 0.32149308 2 34 O
0.81881516 0.08364365 0.32207627 2 35 O
0.81693356 0.58147262 0.32158648 2 36 O
0.81743401 0.41197924 0.30821404 3 37 Zn
0.81736143 0.91331075 0.30982691 3 38 Zn
0.15129055 0.41193667 0.30817559 3 39 Zn
0.15136477 0.91331986 0.30978992 3 40 Zn
0.48440404 0.41185119 0.30774234 3 41 Zn
0.48437832 0.91235682 0.30987302 3 42 Zn
0.65087679 0.16213594 0.30845654 3 43 Zn
0.65094219 0.67043382 0.30680197 3 44 Zn
0.31787686 0.16208563 0.30848420 3 45 Zn
0.31780712 0.67067607 0.30685142 3 46 Zn
0.98440162 0.16827799 0.30882428 3 47 Zn
0.98430144 0.66626693 0.30677952 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31932615 0.50749424 0.40245075 1 133 Al
0.64867586 0.50739000 0.40253433 1 134 Al
0.98457175 0.51555475 0.40490353 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.0684 D
Electric field for dipole correction = 0.000000 0.000000 0.001401 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.4153 -118191.3883 -118191.4077 0.0078 -4.1545
Dipole moment in unit cell = 0.0000 0.0000 -6.0946 D
Electric field for dipole correction = 0.000000 0.000000 0.001685 Ry/Bohr/e
siesta: 2 -118191.4250 -118191.4011 -118191.4204 0.0189 -3.9648
Dipole moment in unit cell = 0.0000 0.0000 -5.2876 D
Electric field for dipole correction = 0.000000 0.000000 0.001462 Ry/Bohr/e
siesta: 3 -118191.4126 -118191.3924 -118191.4118 0.0021 -4.1139
Dipole moment in unit cell = 0.0000 0.0000 -5.2959 D
Electric field for dipole correction = 0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 4 -118191.4125 -118191.3930 -118191.4124 0.0018 -4.1122
Dipole moment in unit cell = 0.0000 0.0000 -5.2653 D
Electric field for dipole correction = 0.000000 0.000000 0.001455 Ry/Bohr/e
siesta: 5 -118191.4128 -118191.4022 -118191.4216 0.0012 -4.1161
Dipole moment in unit cell = 0.0000 0.0000 -5.2573 D
Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 6 -118191.4127 -118191.4103 -118191.4297 0.0006 -4.1179
Dipole moment in unit cell = 0.0000 0.0000 -5.2592 D
Electric field for dipole correction = 0.000000 0.000000 0.001454 Ry/Bohr/e
siesta: 7 -118191.4127 -118191.4107 -118191.4301 0.0008 -4.1176
Dipole moment in unit cell = 0.0000 0.0000 -5.2587 D
Electric field for dipole correction = 0.000000 0.000000 0.001454 Ry/Bohr/e
siesta: 8 -118191.4126 -118191.4125 -118191.4318 0.0001 -4.1176
Dipole moment in unit cell = 0.0000 0.0000 -5.2586 D
Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: E_KS(eV) = -118191.4125
siesta: Atomic forces (eV/Ang):
1 0.013772 0.153625 0.122723
2 0.025758 -0.200648 0.111206
3 -0.009102 -0.512982 0.098289
4 0.002615 -0.198247 0.015568
5 0.112995 0.055491 0.070119
6 0.086704 0.000135 -0.198435
7 0.308159 -0.051581 0.055869
8 0.064802 0.066192 0.106398
9 -0.297942 -0.015653 0.063463
10 -0.066484 0.035444 0.102664
11 -0.115609 0.054225 0.065445
12 -0.083800 0.013619 -0.206955
13 0.117378 -0.313462 0.074109
14 -0.228108 0.113964 0.094324
15 0.006035 0.102269 -0.245947
16 0.013425 -0.066720 0.078836
17 -0.067167 -0.299996 0.088361
18 0.185230 0.117919 0.084491
19 -0.001656 0.195205 0.187221
20 0.009147 0.245572 -0.041353
21 -0.026323 -0.149355 0.203734
22 -0.081554 0.141558 0.360552
23 0.040830 -0.115542 0.201480
24 0.065471 0.148530 0.361568
25 0.023983 0.086348 -0.145591
26 -0.026517 0.170819 0.098207
27 0.004008 0.078366 -0.013563
28 -0.001962 0.078296 0.033298
29 -0.025989 0.091283 -0.170989
30 0.028288 0.160227 0.091052
31 0.003250 0.063329 0.003015
32 -0.002554 0.075576 -0.094358
33 0.000272 -0.006604 0.028328
34 0.054222 -0.061077 -0.430910
35 -0.003809 -0.011864 0.031529
36 -0.055378 -0.050739 -0.416397
37 0.080209 0.031713 0.175776
38 0.065030 0.036803 0.043926
39 -0.077626 0.035326 0.189638
40 -0.062295 0.032720 0.045896
41 -0.001191 -0.040021 0.218139
42 0.000671 0.050015 0.032591
43 -0.007233 -0.013428 0.091949
44 0.068276 -0.069044 0.069205
45 0.004400 -0.010063 0.097946
46 -0.057677 -0.097677 0.059575
47 0.002081 0.002153 0.122613
48 0.000022 0.045551 0.281057
49 0.012483 0.041976 0.195217
50 -0.025717 -0.141446 0.376800
51 -0.016335 0.038346 0.178815
52 0.024230 -0.136174 0.371714
53 0.003535 0.038228 -0.090778
54 0.002439 -0.159759 0.409817
55 -0.012495 0.242841 0.425339
56 0.009892 -0.123610 -0.016261
57 -0.003543 0.302852 0.424989
58 -0.006160 -0.166006 -0.147452
59 0.009633 0.240585 0.422796
60 -0.007166 -0.123257 -0.044137
61 0.001138 -0.038586 0.073596
62 -0.015162 0.062219 -0.227874
63 0.003268 -0.031416 0.041367
64 -0.002771 0.070749 -0.213765
65 0.004318 -0.039638 0.072645
66 0.024990 0.066543 -0.222438
67 -0.005505 -0.265277 -0.346879
68 -0.009267 0.217673 -0.202871
69 0.003743 -0.264800 -0.364855
70 0.000862 0.226403 -0.154646
71 0.005396 -0.263810 -0.347814
72 0.011177 0.230485 -0.204190
73 0.002154 0.020646 -0.017687
74 -0.001651 -0.014292 0.115932
75 0.002125 0.019496 -0.012913
76 0.004737 -0.014988 0.119794
77 0.000206 0.019913 -0.018743
78 0.001838 -0.016639 0.110269
79 0.000399 0.057299 0.117209
80 0.001151 -0.048217 0.042519
81 0.000059 0.058911 0.108234
82 -0.000158 -0.050445 0.046710
83 0.002222 0.056005 0.120092
84 0.000494 -0.051047 0.049359
85 0.000570 -0.013897 0.072108
86 0.001673 0.089341 0.019738
87 -0.002669 -0.010363 0.077845
88 -0.003625 0.090260 0.025891
89 -0.000016 -0.017403 0.077662
90 -0.001030 0.090218 0.026165
91 -0.000786 -0.031314 -0.170406
92 0.001026 -0.005454 -0.117418
93 0.002334 -0.032858 -0.176149
94 -0.000088 -0.006450 -0.117228
95 -0.002482 -0.033003 -0.179083
96 -0.001474 -0.001449 -0.115028
97 0.000350 0.036206 0.163082
98 0.001063 0.007380 0.181444
99 -0.000277 0.036777 0.163179
100 0.000070 0.008294 0.182189
101 0.000457 0.035835 0.163794
102 0.000483 0.007476 0.182239
103 0.001855 -0.014742 0.043382
104 0.002247 -0.024446 0.016577
105 -0.001019 -0.014907 0.042010
106 -0.000682 -0.023752 0.013735
107 -0.000470 -0.013638 0.042534
108 -0.000382 -0.023241 0.017787
109 -0.000227 -0.173403 -0.167285
110 -0.000025 -0.161978 -0.183900
111 -0.000095 -0.172093 -0.167434
112 0.000112 -0.161689 -0.183480
113 -0.000757 -0.171449 -0.168238
114 -0.001006 -0.162342 -0.183982
115 -0.000225 0.055141 -0.209897
116 -0.000998 0.082256 -0.203907
117 -0.000348 0.054889 -0.209097
118 -0.000988 0.080450 -0.204604
119 0.000268 0.052694 -0.210799
120 0.000120 0.081702 -0.203130
121 -0.000077 0.071384 -0.342555
122 -0.000152 0.061519 -0.337509
123 -0.000018 0.072293 -0.337013
124 0.000286 0.062458 -0.334106
125 0.000011 0.070760 -0.350534
126 0.000044 0.060245 -0.348800
127 -0.000018 -0.029308 -0.205163
128 0.000024 -0.030894 -0.207285
129 0.000026 -0.030143 -0.210115
130 -0.000036 -0.031336 -0.209471
131 0.000008 -0.028188 -0.196876
132 -0.000055 -0.029270 -0.195664
133 0.118317 0.104106 0.163694
134 -0.149036 0.137650 0.149458
135 0.019713 0.059964 -0.052620
----------------------------------------
Tot 0.095614 0.319613 -1.188693
----------------------------------------
Max 0.512982
Res 0.134129 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.512982 constrained
Stress-tensor-Voigt (kbar): -18.50 -18.32 -12.57 -0.00 -0.71 -0.02
(Free)E + p*V (eV/cell) -118136.9689
Target enthalpy (eV/cell) -118191.4319
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.314 0.879 0.021 0.217 0.335 0.217 0.072 0.040 0.091
0.100 0.066 0.094 0.090 0.092
134 2.312 0.878 0.021 0.218 0.332 0.216 0.072 0.040 0.092
0.100 0.066 0.094 0.090 0.092
135 2.435 1.072 0.015 0.212 0.370 0.229 0.060 0.033 0.070
0.084 0.057 0.085 0.075 0.073
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.681 1.819 -0.022 1.786 1.704 1.615 -0.099 -0.081 -0.065
0.006 0.005 0.004 0.004 0.005
2 6.797 1.843 -0.031 1.670 1.916 1.671 -0.083 -0.147 -0.072
0.007 0.006 0.004 0.006 0.006
3 6.773 1.852 -0.031 1.606 1.899 1.706 -0.062 -0.139 -0.088
0.005 0.006 0.005 0.006 0.007
4 6.756 1.834 -0.029 1.789 1.689 1.719 -0.111 -0.079 -0.086
0.008 0.008 0.005 0.003 0.006
5 6.773 1.854 -0.032 1.611 1.896 1.705 -0.064 -0.139 -0.087
0.005 0.006 0.005 0.007 0.007
6 6.759 1.830 -0.028 1.788 1.688 1.733 -0.112 -0.081 -0.089
0.008 0.008 0.005 0.003 0.006
7 6.673 1.823 -0.022 1.779 1.704 1.609 -0.098 -0.080 -0.066
0.006 0.005 0.003 0.004 0.005
8 6.799 1.842 -0.031 1.672 1.919 1.667 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.007 0.006
9 6.674 1.825 -0.023 1.778 1.706 1.609 -0.098 -0.080 -0.067
0.006 0.005 0.003 0.004 0.005
10 6.798 1.842 -0.031 1.672 1.917 1.668 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.007 0.006
11 6.773 1.854 -0.032 1.612 1.896 1.705 -0.064 -0.139 -0.087
0.005 0.006 0.005 0.007 0.007
12 6.760 1.830 -0.028 1.789 1.689 1.733 -0.113 -0.081 -0.089
0.008 0.008 0.005 0.003 0.006
25 6.806 1.860 -0.044 1.802 1.702 1.760 -0.111 -0.094 -0.102
0.007 0.007 0.006 0.007 0.006
26 6.803 1.859 -0.042 1.741 1.752 1.767 -0.097 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.795 1.859 -0.042 1.798 1.696 1.756 -0.108 -0.095 -0.101
0.006 0.007 0.006 0.007 0.006
28 6.809 1.858 -0.043 1.747 1.757 1.768 -0.100 -0.107 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.807 1.860 -0.044 1.802 1.703 1.760 -0.111 -0.094 -0.102
0.007 0.007 0.006 0.007 0.006
30 6.803 1.859 -0.042 1.741 1.752 1.767 -0.097 -0.107 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.809 1.859 -0.043 1.743 1.783 1.743 -0.100 -0.112 -0.097
0.006 0.008 0.006 0.008 0.006
32 6.820 1.860 -0.046 1.781 1.709 1.791 -0.108 -0.092 -0.110
0.007 0.008 0.006 0.008 0.007
33 6.808 1.859 -0.042 1.741 1.782 1.745 -0.100 -0.111 -0.097
0.006 0.008 0.005 0.008 0.006
34 6.823 1.859 -0.046 1.786 1.711 1.789 -0.109 -0.091 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.808 1.859 -0.042 1.741 1.782 1.745 -0.100 -0.111 -0.097
0.006 0.008 0.005 0.008 0.006
36 6.822 1.859 -0.045 1.785 1.710 1.789 -0.109 -0.091 -0.110
0.007 0.007 0.006 0.008 0.007
49 6.833 1.854 -0.044 1.780 1.750 1.775 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.821 1.854 -0.042 1.766 1.760 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
51 6.833 1.854 -0.044 1.780 1.750 1.776 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.821 1.854 -0.042 1.766 1.760 1.761 -0.105 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.839 1.854 -0.044 1.783 1.753 1.778 -0.109 -0.101 -0.110
0.007 0.008 0.006 0.008 0.007
54 6.820 1.854 -0.042 1.765 1.759 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.822 1.856 -0.042 1.758 1.763 1.769 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.777 1.761 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.819 1.855 -0.042 1.756 1.760 1.769 -0.102 -0.107 -0.104
0.006 0.008 0.006 0.008 0.007
58 6.837 1.855 -0.045 1.778 1.760 1.773 -0.109 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.822 1.855 -0.042 1.758 1.763 1.769 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.045 1.777 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.766 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.105 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.749 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -0.096 -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 11.268 0.434 0.257 1.981 1.969 1.966 1.982 1.964 0.007
0.009 0.009 0.007 0.005 0.240 0.244 0.194
14 11.204 0.369 0.235 1.967 1.984 1.974 1.979 1.972 0.005
0.003 0.008 0.007 0.006 0.196 0.237 0.261
15 11.274 0.439 0.250 1.981 1.969 1.968 1.983 1.962 0.007
0.009 0.009 0.006 0.005 0.240 0.249 0.198
16 11.206 0.369 0.241 1.969 1.984 1.974 1.978 1.969 0.005
0.002 0.007 0.007 0.006 0.195 0.238 0.260
17 11.266 0.431 0.258 1.981 1.969 1.966 1.982 1.964 0.006
0.009 0.009 0.007 0.005 0.240 0.244 0.195
18 11.204 0.368 0.236 1.967 1.984 1.974 1.979 1.972 0.005
0.003 0.008 0.007 0.006 0.196 0.237 0.261
19 11.179 0.343 0.230 1.974 1.979 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.231 0.229
20 11.172 0.361 0.277 1.977 1.978 1.962 1.974 1.979 0.004
0.007 0.008 0.008 0.005 0.193 0.216 0.224
21 11.188 0.351 0.226 1.975 1.980 1.976 1.980 1.972 0.006
0.005 0.007 0.005 0.006 0.237 0.232 0.230
22 11.168 0.360 0.273 1.977 1.978 1.962 1.974 1.978 0.004
0.007 0.007 0.008 0.005 0.196 0.215 0.223
23 11.187 0.352 0.226 1.975 1.980 1.976 1.980 1.972 0.006
0.005 0.007 0.005 0.006 0.237 0.232 0.230
24 11.168 0.362 0.272 1.977 1.978 1.962 1.974 1.978 0.004
0.007 0.008 0.008 0.005 0.195 0.215 0.223
37 11.178 0.348 0.230 1.978 1.979 1.972 1.978 1.977 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.232
38 11.203 0.394 0.204 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.227
39 11.177 0.347 0.231 1.978 1.979 1.972 1.978 1.977 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.232
40 11.203 0.394 0.205 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.227
41 11.164 0.330 0.239 1.978 1.979 1.971 1.978 1.976 0.005
0.005 0.006 0.005 0.005 0.226 0.229 0.231
42 11.207 0.392 0.207 1.977 1.980 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
43 11.201 0.381 0.215 1.975 1.980 1.975 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.242
44 11.177 0.320 0.251 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.237 0.234 0.227
45 11.201 0.381 0.215 1.975 1.980 1.975 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.242
46 11.177 0.319 0.251 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.237 0.234 0.227
47 11.205 0.388 0.210 1.975 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.223 0.227 0.242
48 11.172 0.317 0.249 1.978 1.979 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.005 0.235 0.233 0.227
61 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.165 0.318 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
63 11.168 0.328 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.162 0.315 0.245 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
65 11.168 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.164 0.317 0.244 1.976 1.980 1.973 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.231 0.232
67 11.172 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.225
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.231 0.232
69 11.177 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.225
70 11.175 0.342 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.227 0.230 0.232
71 11.173 0.337 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.225
72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.231 0.232
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 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 0.232 0.233 0.231
89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 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
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 11.173 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
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 11.173 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
115 11.169 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 0.200 0.222
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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.222
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0306
* Maximum dynamic memory allocated = 307 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
0.48427793 0.43942326 0.38838717 2 1 O
0.48450134 0.90932301 0.37813987 2 2 O
0.98440543 0.16608078 0.37886432 2 3 O
0.98445492 0.64563689 0.38229180 2 4 O
0.65016375 0.16443095 0.37867972 2 5 O
0.64964026 0.64414037 0.38275411 2 6 O
0.81501101 0.44192457 0.38900625 2 7 O
0.81739190 0.91383840 0.37707373 2 8 O
0.15370139 0.44116837 0.38853142 2 9 O
0.15128352 0.91345975 0.37721458 2 10 O
0.31857420 0.16432581 0.37863215 2 11 O
0.31869031 0.64436554 0.38267575 2 12 O
0.65236566 0.31700521 0.36440780 3 13 Zn
0.65043788 0.83813733 0.36812444 3 14 Zn
0.98460732 0.32458090 0.36631139 3 15 Zn
0.98442880 0.84371070 0.36633754 3 16 Zn
0.31582157 0.31690268 0.36429237 3 17 Zn
0.31815540 0.83812428 0.36815231 3 18 Zn
0.48438964 0.07875160 0.36683797 3 19 Zn
0.48442322 0.60671128 0.35971167 3 20 Zn
0.15065848 0.08056489 0.36661245 3 21 Zn
0.15113703 0.60224578 0.36095211 3 22 Zn
0.81815706 0.08149553 0.36656854 3 23 Zn
0.81751238 0.60211800 0.36112407 3 24 Zn
0.65047961 0.33590275 0.32401335 2 25 O
0.65091337 0.82762422 0.32440243 2 26 O
0.98438999 0.33897000 0.32557681 2 27 O
0.98440594 0.82520824 0.32357349 2 28 O
0.31823167 0.33586988 0.32391227 2 29 O
0.31778753 0.82787860 0.32444745 2 30 O
0.48443252 0.08170720 0.32227386 2 31 O
0.48434410 0.58168121 0.32048957 2 32 O
0.15008876 0.08350839 0.32218771 2 33 O
0.15215893 0.58163110 0.32093760 2 34 O
0.81864800 0.08359042 0.32216701 2 35 O
0.81654842 0.58163537 0.32102846 2 36 O
0.81795701 0.41228190 0.30845532 3 37 Zn
0.81819685 0.91366039 0.30999897 3 38 Zn
0.15078898 0.41226376 0.30842755 3 39 Zn
0.15053635 0.91363679 0.30996173 3 40 Zn
0.48440179 0.41142673 0.30799593 3 41 Zn
0.48439900 0.91309735 0.30999582 3 42 Zn
0.65073299 0.16218190 0.30860392 3 43 Zn
0.65140696 0.67108188 0.30691941 3 44 Zn
0.31799296 0.16214811 0.30863533 3 45 Zn
0.31739079 0.67106278 0.30696317 3 46 Zn
0.98442481 0.16811213 0.30899825 3 47 Zn
0.98432455 0.66715802 0.30720491 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.32076935 0.50904481 0.40202182 1 133 Al
0.64752652 0.50895604 0.40201377 1 134 Al
0.98460898 0.51303739 0.40446472 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.5057 D
Electric field for dipole correction = 0.000000 0.000000 0.001522 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.5957 -118191.5691 -118191.5885 0.1483 -3.9497
Dipole moment in unit cell = 0.0000 0.0000 -2.2265 D
Electric field for dipole correction = 0.000000 0.000000 0.000615 Ry/Bohr/e
siesta: 2 -118192.5635 -118191.2483 -118191.2677 0.5151 -4.3226
Dipole moment in unit cell = 0.0000 0.0000 -4.6979 D
Electric field for dipole correction = 0.000000 0.000000 0.001299 Ry/Bohr/e
siesta: 3 -118191.5222 -118191.5540 -118191.5873 0.0328 -4.0967
Dipole moment in unit cell = 0.0000 0.0000 -4.6456 D
Electric field for dipole correction = 0.000000 0.000000 0.001284 Ry/Bohr/e
siesta: 4 -118191.5245 -118191.5500 -118191.5694 0.0325 -4.1064
Dipole moment in unit cell = 0.0000 0.0000 -5.0755 D
Electric field for dipole correction = 0.000000 0.000000 0.001403 Ry/Bohr/e
siesta: 5 -118191.5157 -118191.5050 -118191.5244 0.0156 -4.0401
Dipole moment in unit cell = 0.0000 0.0000 -5.1465 D
Electric field for dipole correction = 0.000000 0.000000 0.001422 Ry/Bohr/e
siesta: 6 -118191.5180 -118191.4974 -118191.5168 0.0195 -4.0285
Dipole moment in unit cell = 0.0000 0.0000 -5.0266 D
Electric field for dipole correction = 0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: 7 -118191.5081 -118191.4876 -118191.5070 0.0046 -4.0465
Dipole moment in unit cell = 0.0000 0.0000 -5.0111 D
Electric field for dipole correction = 0.000000 0.000000 0.001385 Ry/Bohr/e
siesta: 8 -118191.5083 -118191.4848 -118191.5042 0.0048 -4.0498
Dipole moment in unit cell = 0.0000 0.0000 -5.0176 D
Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 9 -118191.5066 -118191.4901 -118191.5095 0.0024 -4.0522
Dipole moment in unit cell = 0.0000 0.0000 -5.0179 D
Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 10 -118191.5066 -118191.4905 -118191.5099 0.0023 -4.0522
Dipole moment in unit cell = 0.0000 0.0000 -5.0461 D
Electric field for dipole correction = 0.000000 0.000000 0.001395 Ry/Bohr/e
siesta: 11 -118191.5062 -118191.4967 -118191.5160 0.0011 -4.0459
Dipole moment in unit cell = 0.0000 0.0000 -5.0329 D
Electric field for dipole correction = 0.000000 0.000000 0.001391 Ry/Bohr/e
siesta: 12 -118191.5063 -118191.4996 -118191.5190 0.0008 -4.0477
Dipole moment in unit cell = 0.0000 0.0000 -5.0165 D
Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 13 -118191.5065 -118191.5012 -118191.5206 0.0004 -4.0502
Dipole moment in unit cell = 0.0000 0.0000 -5.0260 D
Electric field for dipole correction = 0.000000 0.000000 0.001389 Ry/Bohr/e
siesta: E_KS(eV) = -118191.5040
siesta: Atomic forces (eV/Ang):
1 -0.001382 0.035770 -0.065249
2 -0.045845 0.343338 0.183815
3 0.024726 0.302747 -0.158639
4 0.006552 -0.135511 0.149135
5 0.048475 -0.092078 0.054747
6 -0.078242 0.375438 -0.235701
7 0.120908 -0.003676 -0.035768
8 -0.029567 -0.170927 0.115775
9 -0.092712 0.049512 0.002465
10 0.036014 -0.177152 0.153704
11 -0.065728 -0.083687 0.041276
12 0.102112 0.318439 -0.226415
13 -0.108228 0.053660 -0.048428
14 0.329849 -0.037770 -0.135210
15 -0.009561 -0.611791 0.051887
16 -0.032652 -0.080111 0.081107
17 0.115420 0.034002 -0.047101
18 -0.249142 -0.034875 -0.126023
19 -0.000410 -0.263925 0.315604
20 -0.022589 0.140283 -0.192838
21 0.010597 -0.070952 0.218352
22 -0.112697 0.202766 -0.403533
23 -0.025593 -0.162665 0.203375
24 0.121400 0.203007 -0.471696
25 0.069102 -0.065646 0.044181
26 0.032029 -0.012144 0.107393
27 -0.002149 -0.044272 -0.113928
28 0.000936 0.189524 0.177876
29 -0.064833 -0.067253 0.063898
30 -0.031792 -0.043715 0.095091
31 -0.003233 0.092127 0.217687
32 0.008444 0.048794 0.061301
33 -0.000541 0.038029 0.131596
34 -0.001291 0.050868 0.348928
35 0.000829 0.044547 0.126987
36 -0.002799 0.052598 0.376576
37 -0.015920 0.013375 0.009536
38 -0.094331 -0.012302 -0.064972
39 0.001650 0.012473 0.012770
40 0.093774 -0.010378 -0.073610
41 0.005415 0.195449 0.018149
42 -0.003234 -0.049252 -0.092287
43 0.071078 0.020517 -0.026356
44 -0.003162 -0.006482 -0.034872
45 -0.064858 0.016487 -0.021442
46 0.001610 0.033159 -0.029058
47 -0.004483 -0.005626 0.010490
48 -0.004980 0.008964 -0.159403
49 0.014941 0.003926 0.295981
50 -0.019366 -0.134235 0.463545
51 -0.019435 0.000974 0.282156
52 0.017423 -0.128820 0.458895
53 0.004393 0.018800 0.055732
54 0.003025 -0.144618 0.471738
55 -0.015652 0.230043 0.501461
56 -0.001019 -0.089087 0.039102
57 -0.003797 0.290524 0.512085
58 -0.006066 -0.133942 0.016042
59 0.013054 0.226877 0.498917
60 0.003511 -0.088975 0.009267
61 -0.000285 -0.037166 0.067628
62 0.006844 0.068167 -0.190054
63 0.002710 -0.030782 0.030387
64 -0.002176 0.071614 -0.191302
65 0.006249 -0.038171 0.066695
66 0.002524 0.071301 -0.185426
67 -0.014342 -0.241426 -0.334933
68 -0.010121 0.198703 -0.201502
69 0.004866 -0.238327 -0.358018
70 0.001009 0.183388 -0.160586
71 0.013135 -0.239872 -0.336961
72 0.011902 0.211609 -0.204417
73 0.001485 0.020767 -0.010587
74 -0.005167 -0.015241 0.105156
75 0.002200 0.019470 -0.007086
76 0.004763 -0.014881 0.115766
77 0.000786 0.019995 -0.011809
78 0.005310 -0.017357 0.099197
79 0.001803 0.051764 0.114535
80 0.001949 -0.042467 0.044112
81 -0.000121 0.052056 0.103104
82 -0.000208 -0.041669 0.041676
83 0.000991 0.050490 0.117748
84 -0.000245 -0.045197 0.050837
85 0.000633 -0.008136 0.069819
86 0.001778 0.085392 0.028411
87 -0.002732 -0.005474 0.075388
88 -0.006150 0.085391 0.029114
89 -0.000022 -0.012601 0.075062
90 0.001386 0.085451 0.029429
91 -0.001696 -0.027658 -0.166276
92 -0.001093 -0.009342 -0.118743
93 0.003361 -0.029250 -0.172221
94 0.001996 -0.010421 -0.118532
95 -0.002600 -0.031405 -0.176778
96 -0.001442 -0.004098 -0.116844
97 0.000466 0.034918 0.164211
98 0.001596 0.008643 0.179906
99 -0.000260 0.035313 0.164088
100 0.000041 0.009321 0.179619
101 0.000356 0.034576 0.164959
102 -0.000027 0.008698 0.180746
103 0.001598 -0.015677 0.041623
104 0.001849 -0.023367 0.017097
105 -0.000981 -0.015555 0.041019
106 -0.000685 -0.022859 0.014788
107 -0.000189 -0.014582 0.040711
108 0.000002 -0.022179 0.018302
109 -0.000236 -0.173235 -0.167992
110 -0.000036 -0.161999 -0.182937
111 -0.000234 -0.172103 -0.168202
112 -0.000296 -0.161898 -0.181998
113 -0.000598 -0.171459 -0.169017
114 -0.000587 -0.162533 -0.182519
115 -0.000210 0.056697 -0.209357
116 -0.000996 0.080662 -0.203423
117 -0.000060 0.056370 -0.208771
118 -0.000757 0.079064 -0.204635
119 -0.000035 0.054176 -0.210446
120 -0.000116 0.080314 -0.203167
121 -0.000067 0.070799 -0.343025
122 -0.000159 0.061902 -0.338446
123 -0.000103 0.071655 -0.337565
124 0.000208 0.062875 -0.335110
125 0.000048 0.070107 -0.351088
126 0.000188 0.060666 -0.349793
127 -0.000018 -0.029259 -0.204283
128 0.000025 -0.030694 -0.206472
129 0.000027 -0.030116 -0.209244
130 -0.000051 -0.031147 -0.208657
131 0.000006 -0.028161 -0.196006
132 -0.000039 -0.029082 -0.194850
133 -0.123154 -0.250244 0.454215
134 0.078923 -0.273157 0.482401
135 0.031124 0.164089 0.049542
----------------------------------------
Tot 0.035825 0.101308 -0.955693
----------------------------------------
Max 0.611791
Res 0.143926 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.611791 constrained
Stress-tensor-Voigt (kbar): -19.64 -18.49 -11.30 0.01 -0.52 -0.01
(Free)E + p*V (eV/cell) -118137.0153
Target enthalpy (eV/cell) -118191.5233
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.305 0.873 0.022 0.214 0.327 0.214 0.071 0.040 0.096
0.102 0.066 0.094 0.094 0.093
134 2.297 0.864 0.022 0.214 0.323 0.213 0.072 0.040 0.097
0.102 0.066 0.095 0.095 0.094
135 2.407 1.021 0.016 0.213 0.360 0.228 0.063 0.035 0.076
0.087 0.059 0.089 0.080 0.080
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.679 1.814 -0.019 1.782 1.703 1.614 -0.096 -0.078 -0.063
0.006 0.005 0.003 0.003 0.005
2 6.798 1.842 -0.031 1.674 1.917 1.665 -0.085 -0.146 -0.068
0.007 0.006 0.004 0.007 0.006
3 6.765 1.854 -0.031 1.608 1.895 1.700 -0.065 -0.139 -0.085
0.005 0.006 0.004 0.006 0.007
4 6.760 1.836 -0.031 1.793 1.690 1.719 -0.112 -0.080 -0.087
0.008 0.008 0.005 0.003 0.006
5 6.772 1.856 -0.033 1.610 1.892 1.705 -0.063 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.777 1.834 -0.032 1.803 1.700 1.733 -0.118 -0.084 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.667 1.819 -0.020 1.777 1.701 1.605 -0.096 -0.078 -0.063
0.006 0.005 0.003 0.003 0.005
8 6.798 1.842 -0.031 1.672 1.918 1.668 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.668 1.821 -0.021 1.776 1.703 1.604 -0.097 -0.079 -0.063
0.006 0.005 0.003 0.003 0.005
10 6.799 1.842 -0.031 1.673 1.917 1.669 -0.084 -0.146 -0.071
0.007 0.006 0.004 0.007 0.006
11 6.772 1.856 -0.033 1.610 1.891 1.705 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.776 1.834 -0.032 1.801 1.700 1.732 -0.117 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.806 1.860 -0.044 1.805 1.700 1.759 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.800 1.859 -0.041 1.742 1.750 1.765 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.801 1.859 -0.043 1.803 1.696 1.759 -0.110 -0.094 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.812 1.858 -0.043 1.747 1.759 1.771 -0.100 -0.108 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.807 1.860 -0.044 1.805 1.701 1.759 -0.112 -0.094 -0.102
0.007 0.007 0.006 0.007 0.006
30 6.800 1.858 -0.041 1.742 1.750 1.765 -0.098 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.810 1.858 -0.043 1.744 1.784 1.742 -0.100 -0.112 -0.096
0.006 0.008 0.006 0.007 0.006
32 6.819 1.862 -0.046 1.779 1.708 1.791 -0.108 -0.091 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.807 1.858 -0.042 1.739 1.784 1.743 -0.100 -0.112 -0.096
0.006 0.008 0.005 0.007 0.006
34 6.819 1.860 -0.045 1.779 1.716 1.785 -0.107 -0.095 -0.109
0.007 0.007 0.006 0.007 0.007
35 6.807 1.858 -0.042 1.739 1.784 1.743 -0.100 -0.112 -0.097
0.006 0.008 0.005 0.007 0.006
36 6.817 1.860 -0.045 1.779 1.715 1.784 -0.107 -0.095 -0.108
0.007 0.007 0.006 0.007 0.007
49 6.831 1.854 -0.043 1.779 1.750 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.819 1.854 -0.041 1.765 1.759 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.832 1.854 -0.043 1.779 1.750 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.041 1.766 1.759 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.837 1.854 -0.044 1.782 1.752 1.777 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.819 1.854 -0.042 1.765 1.758 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.821 1.855 -0.042 1.758 1.761 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.756 1.758 1.768 -0.102 -0.107 -0.104
0.006 0.008 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.775 1.761 1.771 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.820 1.855 -0.042 1.758 1.761 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.282 0.450 0.256 1.982 1.967 1.966 1.982 1.963 0.006
0.009 0.009 0.007 0.005 0.241 0.244 0.193
14 11.206 0.366 0.240 1.967 1.984 1.974 1.979 1.971 0.005
0.002 0.007 0.007 0.006 0.195 0.239 0.262
15 11.286 0.456 0.245 1.981 1.970 1.967 1.982 1.964 0.007
0.009 0.009 0.007 0.005 0.243 0.245 0.197
16 11.207 0.366 0.242 1.969 1.984 1.975 1.978 1.970 0.005
0.003 0.007 0.007 0.006 0.195 0.239 0.261
17 11.280 0.448 0.256 1.982 1.967 1.966 1.982 1.963 0.006
0.009 0.009 0.007 0.005 0.241 0.244 0.193
18 11.205 0.365 0.240 1.967 1.984 1.974 1.979 1.971 0.005
0.002 0.007 0.007 0.006 0.196 0.239 0.261
19 11.187 0.354 0.226 1.975 1.980 1.976 1.980 1.972 0.006
0.005 0.007 0.004 0.007 0.236 0.230 0.230
20 11.177 0.367 0.278 1.978 1.978 1.962 1.974 1.977 0.003
0.007 0.008 0.009 0.005 0.190 0.218 0.224
21 11.189 0.351 0.227 1.975 1.980 1.976 1.980 1.971 0.006
0.005 0.007 0.004 0.006 0.238 0.232 0.230
22 11.176 0.370 0.270 1.977 1.978 1.965 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.194 0.216 0.224
23 11.189 0.350 0.228 1.975 1.980 1.976 1.980 1.971 0.006
0.005 0.007 0.004 0.006 0.238 0.232 0.231
24 11.176 0.371 0.269 1.977 1.979 1.965 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.193 0.216 0.224
37 11.173 0.343 0.232 1.978 1.980 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.227 0.230 0.230
38 11.203 0.394 0.204 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.226
39 11.172 0.341 0.233 1.978 1.980 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.227 0.230 0.230
40 11.203 0.394 0.205 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.226
41 11.161 0.330 0.238 1.977 1.979 1.971 1.978 1.976 0.005
0.005 0.006 0.006 0.006 0.225 0.229 0.229
42 11.204 0.390 0.208 1.977 1.980 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.236 0.227 0.228
43 11.203 0.383 0.215 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.229 0.242
44 11.178 0.321 0.249 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.227
45 11.203 0.382 0.215 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.229 0.242
46 11.178 0.320 0.250 1.977 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.227
47 11.208 0.393 0.209 1.975 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.228 0.242
48 11.170 0.314 0.251 1.977 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.235 0.234 0.227
61 11.168 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
63 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.161 0.316 0.245 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.168 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
67 11.173 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.225
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.231 0.232
69 11.177 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.176 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.232
71 11.173 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.225
72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.231 0.232
85 11.171 0.321 0.243 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 0.232 0.233 0.231
87 11.170 0.321 0.243 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 0.232 0.233 0.231
89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 309 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
0.48424327 0.43912161 0.38817078 2 1 O
0.48446418 0.90960982 0.37802787 2 2 O
0.98442440 0.16667520 0.37876895 2 3 O
0.98445481 0.64557336 0.38227757 2 4 O
0.64993484 0.16447723 0.37856009 2 5 O
0.64938627 0.64423263 0.38281660 2 6 O
0.81423894 0.44183700 0.38885902 2 7 O
0.81733774 0.91389709 0.37696349 2 8 O
0.15452001 0.44105882 0.38839092 2 9 O
0.15134739 0.91356313 0.37711303 2 10 O
0.31879866 0.16437906 0.37851646 2 11 O
0.31894931 0.64441711 0.38274194 2 12 O
0.65183942 0.31744230 0.36440547 3 13 Zn
0.65072947 0.83790733 0.36804517 3 14 Zn
0.98456651 0.32450164 0.36639916 3 15 Zn
0.98442128 0.84387413 0.36627494 3 16 Zn
0.31628775 0.31732649 0.36428970 3 17 Zn
0.31790806 0.83789140 0.36807605 3 18 Zn
0.48438498 0.07839532 0.36674013 3 19 Zn
0.48439480 0.60555125 0.35975948 3 20 Zn
0.15075762 0.08100078 0.36650822 3 21 Zn
0.15125344 0.60178654 0.36085906 3 22 Zn
0.81804368 0.08184635 0.36646554 3 23 Zn
0.81739311 0.60164257 0.36102585 3 24 Zn
0.65046743 0.33567494 0.32401507 2 25 O
0.65098261 0.82724662 0.32435432 2 26 O
0.98438050 0.33885166 0.32554768 2 27 O
0.98441009 0.82519736 0.32353481 2 28 O
0.31825000 0.33563876 0.32392450 2 29 O
0.31771285 0.82750313 0.32440104 2 30 O
0.48442680 0.08159482 0.32226968 2 31 O
0.48434995 0.58149546 0.32053256 2 32 O
0.15005662 0.08351275 0.32216979 2 33 O
0.15208118 0.58161104 0.32105466 2 34 O
0.81868322 0.08360163 0.32214789 2 35 O
0.81662958 0.58160107 0.32114605 2 36 O
0.81784680 0.41221812 0.30840447 3 37 Zn
0.81802080 0.91358671 0.30996271 3 38 Zn
0.15089467 0.41219483 0.30837445 3 39 Zn
0.15071093 0.91357000 0.30992553 3 40 Zn
0.48440226 0.41151618 0.30794249 3 41 Zn
0.48439464 0.91294129 0.30996994 3 42 Zn
0.65076329 0.16217222 0.30857286 3 43 Zn
0.65130902 0.67094531 0.30689466 3 44 Zn
0.31796849 0.16213494 0.30860348 3 45 Zn
0.31747853 0.67098128 0.30693962 3 46 Zn
0.98441993 0.16814708 0.30896159 3 47 Zn
0.98431968 0.66697023 0.30711527 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.32046522 0.50871805 0.40211221 1 133 Al
0.64776872 0.50862602 0.40212347 1 134 Al
0.98460113 0.51356789 0.40455719 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.8541 D
Electric field for dipole correction = 0.000000 0.000000 0.001342 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.5184 -118191.4776 -118191.4970 0.0380 -4.1075
Dipole moment in unit cell = 0.0000 0.0000 -6.1146 D
Electric field for dipole correction = 0.000000 0.000000 0.001690 Ry/Bohr/e
siesta: 2 -118191.5648 -118191.4880 -118191.5073 0.1156 -3.8731
Dipole moment in unit cell = 0.0000 0.0000 -5.2131 D
Electric field for dipole correction = 0.000000 0.000000 0.001441 Ry/Bohr/e
siesta: 3 -118191.5120 -118191.4852 -118191.5045 0.0266 -4.0409
Dipole moment in unit cell = 0.0000 0.0000 -5.2133 D
Electric field for dipole correction = 0.000000 0.000000 0.001441 Ry/Bohr/e
siesta: 4 -118191.5119 -118191.4865 -118191.5059 0.0250 -4.0405
Dipole moment in unit cell = 0.0000 0.0000 -5.0878 D
Electric field for dipole correction = 0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: 5 -118191.5129 -118191.5044 -118191.5237 0.0066 -4.0591
Dipole moment in unit cell = 0.0000 0.0000 -5.0723 D
Electric field for dipole correction = 0.000000 0.000000 0.001402 Ry/Bohr/e
siesta: 6 -118191.5122 -118191.5092 -118191.5285 0.0018 -4.0631
Dipole moment in unit cell = 0.0000 0.0000 -5.0606 D
Electric field for dipole correction = 0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: 7 -118191.5121 -118191.5100 -118191.5294 0.0018 -4.0660
Dipole moment in unit cell = 0.0000 0.0000 -5.0805 D
Electric field for dipole correction = 0.000000 0.000000 0.001404 Ry/Bohr/e
siesta: 8 -118191.5119 -118191.5108 -118191.5301 0.0007 -4.0620
Dipole moment in unit cell = 0.0000 0.0000 -5.0823 D
Electric field for dipole correction = 0.000000 0.000000 0.001405 Ry/Bohr/e
siesta: 9 -118191.5119 -118191.5108 -118191.5301 0.0005 -4.0617
Dipole moment in unit cell = 0.0000 0.0000 -5.0736 D
Electric field for dipole correction = 0.000000 0.000000 0.001402 Ry/Bohr/e
siesta: 10 -118191.5120 -118191.5113 -118191.5307 0.0003 -4.0633
Dipole moment in unit cell = 0.0000 0.0000 -5.0738 D
Electric field for dipole correction = 0.000000 0.000000 0.001402 Ry/Bohr/e
siesta: E_KS(eV) = -118191.5114
siesta: Atomic forces (eV/Ang):
1 0.001359 0.065066 -0.015979
2 -0.029109 0.234493 0.169390
3 0.016459 0.154600 -0.114673
4 0.004344 -0.148599 0.118467
5 0.062283 -0.060404 0.052343
6 -0.041251 0.296391 -0.228123
7 0.170387 -0.014669 -0.022022
8 -0.009381 -0.120718 0.109713
9 -0.143730 0.038719 0.022828
10 0.013943 -0.131667 0.141230
11 -0.076133 -0.053850 0.041813
12 0.060913 0.257001 -0.223221
13 -0.067307 0.006931 -0.020980
14 0.204764 0.002969 -0.092462
15 -0.008090 -0.479714 -0.026296
16 -0.022881 -0.071578 0.076382
17 0.091563 -0.007881 -0.019984
18 -0.151902 0.001063 -0.089815
19 0.001430 -0.166850 0.301728
20 -0.016320 0.300417 -0.167459
21 0.002983 -0.111178 0.208232
22 -0.105517 0.176503 -0.236844
23 -0.014216 -0.166556 0.191865
24 0.108604 0.181629 -0.310658
25 0.059130 -0.031283 0.003928
26 0.019560 0.027216 0.105220
27 -0.000893 -0.018695 -0.089410
28 0.000339 0.165633 0.148231
29 -0.055733 -0.030987 0.014337
30 -0.018561 -0.000717 0.091597
31 -0.001529 0.084895 0.172721
32 0.006213 0.052294 0.027537
33 -0.000228 0.028405 0.110492
34 0.012364 0.027527 0.206485
35 -0.000510 0.032374 0.107602
36 -0.016025 0.030940 0.232979
37 0.005615 0.015813 0.065721
38 -0.061266 -0.000557 -0.043749
39 -0.012577 0.014833 0.052509
40 0.063767 0.007420 -0.051938
41 0.000577 0.145979 0.047387
42 -0.002837 -0.033729 -0.068345
43 0.049892 0.009967 -0.011048
44 0.013837 -0.019264 -0.017072
45 -0.045265 0.007695 -0.006605
46 -0.012236 0.006266 -0.008862
47 -0.004543 -0.003362 0.031539
48 0.004945 0.016892 -0.055983
49 0.014276 0.012084 0.276509
50 -0.020804 -0.135666 0.445644
51 -0.018623 0.009017 0.262218
52 0.018973 -0.130325 0.440914
53 0.004255 0.023086 0.026824
54 0.002912 -0.147605 0.459062
55 -0.015071 0.232746 0.486062
56 0.001348 -0.096820 0.028121
57 -0.003750 0.293245 0.494248
58 -0.006120 -0.141108 -0.015659
59 0.012442 0.229776 0.483505
60 0.001211 -0.096617 -0.001295
61 0.000042 -0.037541 0.068723
62 0.002383 0.067134 -0.198166
63 0.002822 -0.031006 0.032424
64 -0.002296 0.071659 -0.196397
65 0.005818 -0.038558 0.067778
66 0.007091 0.070520 -0.193367
67 -0.012548 -0.246613 -0.337893
68 -0.009950 0.202803 -0.201913
69 0.004622 -0.244128 -0.359802
70 0.000976 0.192502 -0.159472
71 0.011589 -0.245073 -0.339664
72 0.011764 0.215692 -0.204498
73 0.001622 0.020787 -0.011936
74 -0.004427 -0.015110 0.107524
75 0.002195 0.019470 -0.008219
76 0.004760 -0.014937 0.116748
77 0.000709 0.020010 -0.013132
78 0.004598 -0.017262 0.101608
79 0.001541 0.052969 0.115232
80 0.001806 -0.043689 0.043914
81 -0.000084 0.053524 0.104295
82 -0.000189 -0.043535 0.042801
83 0.001230 0.051703 0.118392
84 -0.000097 -0.046442 0.050665
85 0.000619 -0.009375 0.070213
86 0.001761 0.086239 0.026540
87 -0.002714 -0.006536 0.075831
88 -0.005632 0.086422 0.028360
89 -0.000021 -0.013646 0.075530
90 0.000896 0.086461 0.028668
91 -0.001505 -0.028403 -0.167243
92 -0.000660 -0.008528 -0.118559
93 0.003147 -0.029979 -0.173146
94 0.001567 -0.009592 -0.118391
95 -0.002576 -0.031733 -0.177364
96 -0.001448 -0.003535 -0.116597
97 0.000458 0.035219 0.164019
98 0.001461 0.008389 0.180283
99 -0.000255 0.035643 0.163932
100 0.000038 0.009117 0.180217
101 0.000377 0.034864 0.164761
102 0.000080 0.008440 0.181114
103 0.001632 -0.015522 0.042021
104 0.001927 -0.023613 0.017002
105 -0.000993 -0.015462 0.041272
106 -0.000682 -0.023063 0.014595
107 -0.000230 -0.014414 0.041128
108 -0.000071 -0.022438 0.018220
109 -0.000235 -0.173252 -0.167921
110 -0.000035 -0.161960 -0.183223
111 -0.000205 -0.172079 -0.168120
112 -0.000212 -0.161823 -0.182390
113 -0.000629 -0.171440 -0.168935
114 -0.000676 -0.162463 -0.182909
115 -0.000212 0.056351 -0.209538
116 -0.000996 0.080989 -0.203589
117 -0.000113 0.056041 -0.208906
118 -0.000806 0.079347 -0.204695
119 0.000025 0.053843 -0.210579
120 -0.000068 0.080600 -0.203226
121 -0.000070 0.071015 -0.342421
122 -0.000160 0.061886 -0.337732
123 -0.000085 0.071875 -0.336948
124 0.000232 0.062867 -0.334386
125 0.000042 0.070336 -0.350462
126 0.000154 0.060650 -0.349084
127 -0.000018 -0.029352 -0.205078
128 0.000025 -0.030818 -0.207255
129 0.000027 -0.030206 -0.210038
130 -0.000049 -0.031269 -0.209441
131 0.000006 -0.028251 -0.196800
132 -0.000041 -0.029204 -0.195633
133 -0.070915 -0.175598 0.391627
134 0.026993 -0.185389 0.411737
135 0.029963 0.135797 0.024861
----------------------------------------
Tot 0.063374 0.317812 -1.036135
----------------------------------------
Max 0.494248
Res 0.131289 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.479714 constrained
Stress-tensor-Voigt (kbar): -19.38 -18.45 -11.56 0.01 -0.56 -0.01
(Free)E + p*V (eV/cell) -118137.0609
Target enthalpy (eV/cell) -118191.5307
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.307 0.874 0.022 0.215 0.329 0.215 0.071 0.040 0.095
0.101 0.066 0.094 0.093 0.092
134 2.300 0.867 0.022 0.215 0.325 0.214 0.072 0.040 0.096
0.102 0.066 0.095 0.094 0.093
135 2.413 1.033 0.016 0.213 0.362 0.228 0.062 0.034 0.075
0.087 0.059 0.088 0.079 0.078
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.679 1.815 -0.020 1.782 1.703 1.614 -0.097 -0.079 -0.063
0.006 0.005 0.003 0.003 0.005
2 6.798 1.842 -0.031 1.673 1.916 1.666 -0.085 -0.146 -0.069
0.007 0.006 0.004 0.007 0.006
3 6.766 1.853 -0.031 1.607 1.896 1.701 -0.065 -0.139 -0.086
0.005 0.006 0.004 0.006 0.007
4 6.759 1.836 -0.031 1.792 1.690 1.719 -0.112 -0.080 -0.087
0.008 0.008 0.005 0.003 0.006
5 6.772 1.855 -0.033 1.610 1.893 1.705 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.773 1.833 -0.031 1.800 1.697 1.733 -0.117 -0.083 -0.090
0.008 0.008 0.005 0.003 0.006
7 6.668 1.820 -0.020 1.777 1.701 1.605 -0.097 -0.079 -0.064
0.006 0.005 0.003 0.004 0.005
8 6.798 1.842 -0.031 1.672 1.918 1.668 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.007 0.006
9 6.669 1.822 -0.021 1.777 1.704 1.605 -0.097 -0.079 -0.064
0.006 0.005 0.003 0.004 0.005
10 6.799 1.842 -0.031 1.673 1.917 1.668 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.007 0.006
11 6.772 1.855 -0.033 1.611 1.892 1.705 -0.064 -0.138 -0.087
0.005 0.006 0.005 0.007 0.007
12 6.772 1.833 -0.031 1.799 1.697 1.733 -0.116 -0.083 -0.090
0.008 0.008 0.005 0.003 0.006
25 6.806 1.860 -0.044 1.804 1.700 1.759 -0.112 -0.094 -0.102
0.007 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.042 1.742 1.751 1.765 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.799 1.859 -0.043 1.802 1.696 1.758 -0.110 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
28 6.812 1.858 -0.043 1.747 1.759 1.770 -0.100 -0.108 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.807 1.860 -0.044 1.804 1.702 1.760 -0.112 -0.094 -0.102
0.007 0.007 0.006 0.007 0.006
30 6.801 1.858 -0.042 1.742 1.750 1.765 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.810 1.858 -0.043 1.743 1.783 1.742 -0.100 -0.112 -0.096
0.006 0.008 0.006 0.008 0.006
32 6.819 1.861 -0.046 1.779 1.708 1.791 -0.108 -0.092 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.807 1.858 -0.042 1.739 1.783 1.743 -0.100 -0.112 -0.097
0.006 0.008 0.005 0.007 0.006
34 6.820 1.860 -0.045 1.781 1.715 1.786 -0.108 -0.094 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.807 1.859 -0.042 1.739 1.784 1.743 -0.100 -0.112 -0.097
0.006 0.008 0.005 0.007 0.006
36 6.818 1.860 -0.045 1.780 1.714 1.785 -0.108 -0.094 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.832 1.854 -0.043 1.779 1.750 1.774 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.820 1.854 -0.041 1.766 1.759 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.832 1.854 -0.043 1.779 1.750 1.774 -0.108 -0.101 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.820 1.854 -0.042 1.766 1.759 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.837 1.854 -0.044 1.782 1.752 1.777 -0.109 -0.101 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.819 1.854 -0.042 1.765 1.759 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.821 1.855 -0.042 1.758 1.762 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.818 1.855 -0.042 1.756 1.758 1.768 -0.102 -0.107 -0.104
0.006 0.008 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.776 1.760 1.772 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.821 1.855 -0.042 1.758 1.762 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.101 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -0.096 -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 11.279 0.447 0.256 1.982 1.968 1.966 1.982 1.963 0.006
0.009 0.009 0.007 0.005 0.241 0.244 0.193
14 11.205 0.366 0.239 1.967 1.984 1.974 1.979 1.971 0.005
0.002 0.007 0.007 0.006 0.196 0.239 0.262
15 11.283 0.452 0.246 1.981 1.970 1.967 1.982 1.963 0.007
0.009 0.009 0.007 0.005 0.242 0.245 0.197
16 11.207 0.367 0.242 1.969 1.984 1.975 1.978 1.970 0.005
0.003 0.007 0.007 0.006 0.195 0.238 0.261
17 11.277 0.445 0.257 1.982 1.968 1.966 1.982 1.963 0.006
0.009 0.009 0.007 0.005 0.241 0.244 0.193
18 11.205 0.366 0.239 1.967 1.984 1.974 1.979 1.971 0.005
0.002 0.007 0.007 0.006 0.196 0.239 0.261
19 11.185 0.352 0.227 1.975 1.979 1.976 1.980 1.972 0.006
0.005 0.007 0.004 0.007 0.236 0.230 0.229
20 11.176 0.366 0.277 1.977 1.978 1.962 1.974 1.978 0.003
0.007 0.008 0.009 0.005 0.191 0.217 0.224
21 11.189 0.351 0.227 1.975 1.980 1.976 1.980 1.971 0.006
0.005 0.007 0.004 0.006 0.238 0.232 0.230
22 11.174 0.368 0.270 1.977 1.978 1.965 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.194 0.216 0.224
23 11.189 0.351 0.227 1.975 1.980 1.976 1.980 1.971 0.006
0.005 0.007 0.005 0.006 0.238 0.232 0.230
24 11.175 0.369 0.270 1.977 1.979 1.965 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.194 0.216 0.224
37 11.174 0.344 0.231 1.978 1.980 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.227 0.230 0.230
38 11.203 0.394 0.204 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.226 0.226
39 11.173 0.343 0.232 1.978 1.980 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.230
40 11.203 0.394 0.205 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.235 0.227 0.227
41 11.162 0.330 0.238 1.977 1.979 1.971 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.225 0.229 0.229
42 11.205 0.390 0.207 1.977 1.980 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
43 11.203 0.382 0.215 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.242
44 11.178 0.321 0.250 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.227
45 11.202 0.382 0.215 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.242
46 11.178 0.320 0.250 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.227
47 11.207 0.392 0.209 1.975 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.228 0.242
48 11.170 0.314 0.250 1.978 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.235 0.234 0.227
61 11.168 0.329 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
63 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.162 0.316 0.245 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.168 0.329 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.228 0.231
66 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
67 11.173 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.225
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.231 0.232
69 11.177 0.341 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.176 0.343 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.230 0.232
71 11.173 0.338 0.233 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.225
72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.231 0.232
85 11.171 0.321 0.243 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 0.232 0.233 0.231
87 11.170 0.321 0.243 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 0.232 0.233 0.231
89 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.230 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0241
* Maximum dynamic memory allocated = 311 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
0.48435006 0.44034215 0.38876098 2 1 O
0.48437886 0.91012726 0.37856787 2 2 O
0.98447842 0.16587133 0.37888699 2 3 O
0.98448354 0.64491148 0.38247414 2 4 O
0.65098870 0.16400451 0.37896714 2 5 O
0.64983410 0.64565013 0.38233895 2 6 O
0.81753394 0.44200133 0.38924586 2 7 O
0.81742940 0.91304779 0.37741973 2 8 O
0.15126779 0.44158752 0.38881794 2 9 O
0.15125813 0.91252561 0.37758632 2 10 O
0.31766683 0.16392372 0.37889847 2 11 O
0.31861588 0.64572656 0.38226028 2 12 O
0.65288599 0.31624678 0.36438436 3 13 Zn
0.65124445 0.83857389 0.36814706 3 14 Zn
0.98462889 0.32200945 0.36611650 3 15 Zn
0.98429293 0.84300718 0.36655261 3 16 Zn
0.31556942 0.31608464 0.36427086 3 17 Zn
0.31761367 0.83855529 0.36817293 3 18 Zn
0.48440750 0.07845711 0.36741482 3 19 Zn
0.48436840 0.61052921 0.35940337 3 20 Zn
0.15049705 0.07913992 0.36707752 3 21 Zn
0.15023475 0.60408321 0.36080928 3 22 Zn
0.81827104 0.07991229 0.36700979 3 23 Zn
0.81844006 0.60401400 0.36089325 3 24 Zn
0.65088843 0.33614137 0.32401540 2 25 O
0.65091491 0.82846740 0.32462913 2 26 O
0.98440148 0.33908012 0.32551195 2 27 O
0.98440058 0.82616591 0.32383975 2 28 O
0.31783385 0.33611622 0.32390888 2 29 O
0.31780245 0.82855975 0.32465304 2 30 O
0.48443298 0.08239294 0.32250948 2 31 O
0.48437406 0.58231626 0.32044746 2 32 O
0.15014593 0.08366126 0.32236628 2 33 O
0.15238164 0.58182358 0.32099654 2 34 O
0.81858037 0.08375324 0.32234394 2 35 O
0.81629553 0.58187314 0.32112139 2 36 O
0.81819486 0.41248784 0.30863486 3 37 Zn
0.81811760 0.91379171 0.31000740 3 38 Zn
0.15051385 0.41247354 0.30859376 3 39 Zn
0.15063464 0.91380069 0.30995925 3 40 Zn
0.48440469 0.41209002 0.30815601 3 41 Zn
0.48438841 0.91319117 0.30995283 3 42 Zn
0.65100386 0.16225602 0.30864602 3 43 Zn
0.65167617 0.67122205 0.30694203 3 44 Zn
0.31774168 0.16221571 0.30868473 3 45 Zn
0.31715068 0.67124698 0.30699445 3 46 Zn
0.98440403 0.16802930 0.30910678 3 47 Zn
0.98436576 0.66759635 0.30729461 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.32086076 0.50864691 0.40237382 1 133 Al
0.64726097 0.50850866 0.40235707 1 134 Al
0.98481919 0.51283813 0.40432878 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.8170 D
Electric field for dipole correction = 0.000000 0.000000 0.001331 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.6539 -118191.3891 -118191.4085 0.1799 -4.0534
Dipole moment in unit cell = 0.0000 0.0000 -5.9552 D
Electric field for dipole correction = 0.000000 0.000000 0.001646 Ry/Bohr/e
siesta: 2 -118192.3783 -118191.4142 -118191.4336 0.5610 -3.7257
Dipole moment in unit cell = 0.0000 0.0000 -5.1129 D
Electric field for dipole correction = 0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 3 -118191.6152 -118191.4402 -118191.4632 0.0324 -4.0095
Dipole moment in unit cell = 0.0000 0.0000 -5.1004 D
Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 4 -118191.6128 -118191.4396 -118191.4590 0.0310 -4.0121
Dipole moment in unit cell = 0.0000 0.0000 -5.3508 D
Electric field for dipole correction = 0.000000 0.000000 0.001479 Ry/Bohr/e
siesta: 5 -118191.6163 -118191.5542 -118191.5735 0.0651 -3.9751
Dipole moment in unit cell = 0.0000 0.0000 -5.2966 D
Electric field for dipole correction = 0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 6 -118191.6101 -118191.5677 -118191.5871 0.0080 -3.9861
Dipole moment in unit cell = 0.0000 0.0000 -5.1087 D
Electric field for dipole correction = 0.000000 0.000000 0.001412 Ry/Bohr/e
siesta: 7 -118191.6051 -118191.5823 -118191.6016 0.0030 -4.0154
Dipole moment in unit cell = 0.0000 0.0000 -5.0299 D
Electric field for dipole correction = 0.000000 0.000000 0.001390 Ry/Bohr/e
siesta: 8 -118191.6054 -118191.5906 -118191.6100 0.0024 -4.0277
Dipole moment in unit cell = 0.0000 0.0000 -5.1106 D
Electric field for dipole correction = 0.000000 0.000000 0.001413 Ry/Bohr/e
siesta: 9 -118191.6042 -118191.5961 -118191.6155 0.0032 -4.0136
Dipole moment in unit cell = 0.0000 0.0000 -5.1187 D
Electric field for dipole correction = 0.000000 0.000000 0.001415 Ry/Bohr/e
siesta: 10 -118191.6041 -118191.5965 -118191.6159 0.0026 -4.0122
Dipole moment in unit cell = 0.0000 0.0000 -5.0894 D
Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: 11 -118191.6043 -118191.5992 -118191.6185 0.0006 -4.0174
Dipole moment in unit cell = 0.0000 0.0000 -5.0896 D
Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: 12 -118191.6042 -118191.5994 -118191.6187 0.0006 -4.0174
Dipole moment in unit cell = 0.0000 0.0000 -5.0917 D
Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: 13 -118191.6042 -118191.6015 -118191.6209 0.0003 -4.0171
Dipole moment in unit cell = 0.0000 0.0000 -5.0908 D
Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: E_KS(eV) = -118191.6026
siesta: Atomic forces (eV/Ang):
1 -0.020174 -0.056356 -0.154321
2 0.015196 0.118593 0.075684
3 0.003619 -0.020269 -0.043079
4 -0.011467 0.111322 0.080414
5 0.001406 -0.025350 0.052619
6 -0.019843 -0.088116 0.014916
7 -0.072577 0.052436 -0.019261
8 0.107063 -0.151507 0.206945
9 0.074826 0.061213 -0.015280
10 -0.109405 -0.146194 0.208721
11 -0.001706 -0.028939 0.046912
12 0.043316 -0.104864 0.027236
13 -0.137875 0.027666 -0.024695
14 -0.088534 -0.102114 -0.057999
15 -0.012279 -0.442483 0.031284
16 0.013427 -0.125132 0.189484
17 0.136871 0.017987 -0.045584
18 0.057830 -0.108482 -0.062908
19 -0.001980 -0.140636 0.213413
20 -0.005227 0.027236 0.148854
21 0.025166 0.101420 0.260808
22 0.086479 0.260421 -0.225466
23 -0.030092 -0.013788 0.249482
24 -0.088673 0.260231 -0.184588
25 0.008237 -0.070231 0.080309
26 0.026484 -0.145701 0.001460
27 -0.004606 -0.075227 -0.104784
28 0.001835 0.057483 0.100531
29 -0.005306 -0.071349 0.107467
30 -0.027436 -0.143354 0.001472
31 -0.001463 0.035266 0.184910
32 0.008729 0.042455 -0.066816
33 -0.015134 0.013056 0.140878
34 -0.066774 0.078334 0.255325
35 0.014660 0.017487 0.136912
36 0.067214 0.071384 0.218280
37 -0.055860 0.001669 -0.075367
38 -0.090215 0.036719 -0.068253
39 0.052425 0.002441 -0.089235
40 0.086327 0.028178 -0.067612
41 0.005211 0.083497 0.001533
42 -0.008048 0.048033 -0.040068
43 -0.003784 -0.011508 0.001723
44 -0.049827 0.074323 -0.031605
45 -0.001067 -0.012408 -0.018638
46 0.033736 0.085889 -0.043286
47 0.000168 -0.035531 -0.029128
48 -0.007466 0.106447 -0.225493
49 0.014791 0.013916 0.363727
50 -0.018722 -0.142880 0.486102
51 -0.019777 0.009182 0.342769
52 0.016531 -0.137278 0.478802
53 0.005111 0.021962 0.128479
54 0.003331 -0.149406 0.483059
55 -0.012860 0.217974 0.511711
56 0.003948 -0.071349 0.067295
57 -0.004288 0.275826 0.537261
58 -0.007516 -0.116851 0.083281
59 0.010686 0.214402 0.510099
60 -0.000053 -0.071717 0.036697
61 0.002719 -0.020258 0.067448
62 0.007532 0.048507 -0.189457
63 0.002212 -0.012074 0.033722
64 -0.003869 0.055935 -0.186862
65 0.003770 -0.020461 0.066894
66 0.003681 0.052008 -0.182969
67 -0.015817 -0.234656 -0.318215
68 -0.011767 0.192447 -0.212308
69 0.005306 -0.233659 -0.341789
70 0.000693 0.181143 -0.172279
71 0.014074 -0.232870 -0.320705
72 0.013820 0.207331 -0.215633
73 0.000941 0.016314 -0.011214
74 -0.005121 -0.010546 0.105549
75 0.002345 0.015267 -0.006300
76 0.005064 -0.010320 0.116516
77 0.001227 0.015483 -0.012432
78 0.004983 -0.012722 0.099062
79 0.002283 0.051319 0.109180
80 0.002414 -0.041764 0.049628
81 -0.000232 0.051682 0.096704
82 -0.000213 -0.041414 0.046990
83 0.000642 0.049997 0.112680
84 -0.000678 -0.044762 0.056638
85 0.000674 -0.005160 0.071790
86 0.001958 0.082614 0.026885
87 -0.003237 -0.002615 0.076677
88 -0.006478 0.082643 0.027945
89 0.000448 -0.009832 0.076193
90 0.001538 0.082673 0.027835
91 -0.002057 -0.030402 -0.163696
92 -0.001169 -0.006495 -0.121097
93 0.003829 -0.032132 -0.169777
94 0.002194 -0.007533 -0.120873
95 -0.002699 -0.034222 -0.174663
96 -0.001567 -0.001651 -0.119641
97 0.000593 0.034090 0.163739
98 0.001677 0.009510 0.180718
99 -0.000282 0.034433 0.163414
100 -0.000003 0.010235 0.180316
101 0.000259 0.033731 0.164525
102 -0.000040 0.009584 0.181608
103 0.001473 -0.014960 0.040716
104 0.001748 -0.024182 0.018116
105 -0.000966 -0.014832 0.040205
106 -0.000671 -0.023600 0.015927
107 -0.000083 -0.013871 0.039754
108 0.000036 -0.023004 0.019285
109 -0.000257 -0.172216 -0.168078
110 -0.000060 -0.162907 -0.183241
111 -0.000316 -0.171119 -0.168180
112 -0.000358 -0.162845 -0.182242
113 -0.000502 -0.170462 -0.169003
114 -0.000509 -0.163461 -0.182803
115 -0.000187 0.056909 -0.208967
116 -0.000974 0.080383 -0.203925
117 -0.000010 0.056610 -0.208493
118 -0.000703 0.078808 -0.205204
119 -0.000108 0.054418 -0.210146
120 -0.000193 0.080048 -0.203701
121 -0.000078 0.070764 -0.342423
122 -0.000147 0.062178 -0.337616
123 -0.000120 0.071638 -0.336986
124 0.000187 0.063155 -0.334306
125 0.000093 0.070082 -0.350520
126 0.000200 0.060946 -0.348990
127 -0.000018 -0.029359 -0.205149
128 0.000026 -0.030820 -0.207303
129 0.000023 -0.030220 -0.210111
130 -0.000056 -0.031277 -0.209493
131 0.000009 -0.028267 -0.196873
132 -0.000035 -0.029213 -0.195684
133 -0.220193 0.139173 0.110659
134 0.235238 0.142591 0.113163
135 0.005692 0.023718 0.024877
----------------------------------------
Tot -0.025579 -0.148370 -0.510602
----------------------------------------
Max 0.537261
Res 0.128230 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.442483 constrained
Stress-tensor-Voigt (kbar): -19.46 -18.11 -10.89 0.00 -0.62 -0.02
(Free)E + p*V (eV/cell) -118138.1782
Target enthalpy (eV/cell) -118191.6220
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.325 0.902 0.020 0.215 0.329 0.213 0.071 0.038 0.095
0.099 0.065 0.092 0.093 0.091
134 2.318 0.894 0.020 0.215 0.325 0.212 0.071 0.039 0.097
0.100 0.065 0.092 0.094 0.092
135 2.369 0.975 0.018 0.213 0.355 0.225 0.064 0.035 0.080
0.089 0.060 0.089 0.083 0.083
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.678 1.812 -0.018 1.781 1.704 1.613 -0.095 -0.078 -0.062
0.006 0.005 0.003 0.003 0.005
2 6.795 1.844 -0.031 1.673 1.913 1.667 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.007 0.006
3 6.770 1.852 -0.031 1.610 1.896 1.703 -0.064 -0.139 -0.086
0.005 0.006 0.004 0.006 0.007
4 6.767 1.836 -0.032 1.802 1.691 1.724 -0.115 -0.081 -0.088
0.008 0.008 0.005 0.003 0.006
5 6.771 1.856 -0.033 1.609 1.892 1.704 -0.063 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.765 1.832 -0.030 1.790 1.697 1.730 -0.113 -0.082 -0.089
0.008 0.008 0.005 0.004 0.006
7 6.663 1.817 -0.018 1.775 1.699 1.601 -0.095 -0.078 -0.061
0.006 0.005 0.003 0.003 0.005
8 6.801 1.842 -0.031 1.674 1.917 1.670 -0.084 -0.146 -0.071
0.007 0.006 0.004 0.007 0.006
9 6.665 1.818 -0.019 1.775 1.701 1.603 -0.096 -0.079 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.801 1.842 -0.032 1.675 1.916 1.670 -0.083 -0.146 -0.071
0.007 0.006 0.004 0.007 0.006
11 6.771 1.856 -0.033 1.609 1.892 1.704 -0.063 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.766 1.832 -0.030 1.789 1.697 1.730 -0.113 -0.082 -0.089
0.008 0.008 0.005 0.004 0.006
25 6.806 1.861 -0.044 1.805 1.699 1.759 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.800 1.859 -0.041 1.744 1.748 1.764 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.804 1.860 -0.044 1.804 1.700 1.759 -0.111 -0.095 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.810 1.858 -0.043 1.748 1.756 1.771 -0.100 -0.107 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.807 1.861 -0.045 1.805 1.701 1.759 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
30 6.799 1.859 -0.041 1.744 1.748 1.764 -0.098 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.805 1.859 -0.042 1.742 1.781 1.738 -0.100 -0.111 -0.095
0.006 0.007 0.006 0.007 0.006
32 6.822 1.862 -0.047 1.777 1.714 1.791 -0.108 -0.092 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.804 1.858 -0.042 1.737 1.783 1.741 -0.099 -0.111 -0.096
0.006 0.008 0.005 0.007 0.006
34 6.821 1.860 -0.046 1.779 1.719 1.785 -0.108 -0.095 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.805 1.858 -0.042 1.737 1.783 1.741 -0.099 -0.111 -0.096
0.006 0.008 0.005 0.007 0.006
36 6.820 1.860 -0.046 1.779 1.717 1.785 -0.108 -0.095 -0.109
0.007 0.007 0.006 0.008 0.007
49 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.819 1.854 -0.041 1.766 1.758 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.819 1.854 -0.042 1.766 1.758 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.835 1.854 -0.044 1.781 1.752 1.776 -0.108 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.819 1.854 -0.042 1.766 1.757 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.820 1.856 -0.042 1.758 1.761 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.835 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.817 1.855 -0.042 1.756 1.758 1.767 -0.102 -0.107 -0.104
0.006 0.008 0.006 0.008 0.007
58 6.833 1.855 -0.044 1.775 1.759 1.772 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.820 1.856 -0.042 1.758 1.761 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -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 1.761 -0.096 -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 11.286 0.458 0.255 1.982 1.967 1.966 1.982 1.963 0.006
0.009 0.010 0.007 0.005 0.241 0.243 0.192
14 11.205 0.362 0.241 1.967 1.984 1.974 1.979 1.972 0.005
0.002 0.007 0.007 0.006 0.197 0.239 0.262
15 11.282 0.449 0.249 1.981 1.970 1.967 1.983 1.963 0.007
0.009 0.009 0.006 0.005 0.243 0.243 0.197
16 11.207 0.363 0.244 1.969 1.984 1.975 1.977 1.970 0.005
0.003 0.007 0.007 0.006 0.196 0.239 0.262
17 11.285 0.457 0.255 1.982 1.967 1.966 1.983 1.963 0.006
0.009 0.010 0.007 0.005 0.241 0.243 0.192
18 11.205 0.361 0.242 1.967 1.984 1.974 1.979 1.972 0.005
0.002 0.007 0.007 0.006 0.197 0.239 0.262
19 11.189 0.356 0.225 1.975 1.980 1.976 1.981 1.972 0.006
0.005 0.007 0.004 0.007 0.236 0.230 0.229
20 11.176 0.364 0.278 1.978 1.977 1.962 1.974 1.977 0.004
0.007 0.008 0.009 0.005 0.188 0.218 0.227
21 11.188 0.350 0.228 1.975 1.980 1.976 1.981 1.971 0.006
0.005 0.007 0.004 0.006 0.237 0.232 0.230
22 11.176 0.368 0.271 1.977 1.978 1.965 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.193 0.216 0.225
23 11.188 0.349 0.229 1.975 1.980 1.976 1.981 1.971 0.006
0.005 0.007 0.004 0.006 0.237 0.232 0.230
24 11.177 0.370 0.270 1.977 1.978 1.965 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.193 0.216 0.225
37 11.171 0.342 0.232 1.978 1.980 1.973 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.230
38 11.205 0.396 0.204 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.226
39 11.170 0.340 0.233 1.978 1.980 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.230
40 11.205 0.396 0.204 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.226
41 11.162 0.333 0.236 1.977 1.980 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.006 0.224 0.229 0.229
42 11.208 0.395 0.205 1.977 1.980 1.976 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
43 11.205 0.385 0.214 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.220 0.229 0.242
44 11.179 0.322 0.249 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
45 11.204 0.385 0.214 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.220 0.229 0.242
46 11.179 0.321 0.249 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
47 11.209 0.394 0.208 1.975 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.228 0.242
48 11.175 0.319 0.248 1.977 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
61 11.168 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
62 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
63 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.161 0.316 0.245 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.168 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
69 11.178 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.225
72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.321 0.243 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 0.232 0.233 0.231
87 11.170 0.321 0.243 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 0.232 0.233 0.231
89 11.170 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 313 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (fractional):
0.48452091 0.44229502 0.38970530 2 1 O
0.48424235 0.91095515 0.37943187 2 2 O
0.98456484 0.16458513 0.37907585 2 3 O
0.98452950 0.64385247 0.38278864 2 4 O
0.65267488 0.16324815 0.37961840 2 5 O
0.65055063 0.64791814 0.38157472 2 6 O
0.82280593 0.44226427 0.38986481 2 7 O
0.81757605 0.91168891 0.37814972 2 8 O
0.14606425 0.44243344 0.38950116 2 9 O
0.15111530 0.91086558 0.37834359 2 10 O
0.31585590 0.16319516 0.37950968 2 11 O
0.31808240 0.64782168 0.38148962 2 12 O
0.65456051 0.31433396 0.36435058 3 13 Zn
0.65206841 0.83964040 0.36831008 3 14 Zn
0.98472870 0.31802195 0.36566424 3 15 Zn
0.98408756 0.84162005 0.36699688 3 16 Zn
0.31442009 0.31409767 0.36424073 3 17 Zn
0.31714264 0.83961751 0.36832795 3 18 Zn
0.48444353 0.07855597 0.36849434 3 19 Zn
0.48432616 0.61849393 0.35883359 3 20 Zn
0.15008013 0.07616256 0.36798839 3 21 Zn
0.14860485 0.60775789 0.36072964 3 22 Zn
0.81863480 0.07681779 0.36788060 3 23 Zn
0.82011519 0.60780829 0.36068110 3 24 Zn
0.65156203 0.33688767 0.32401592 2 25 O
0.65080660 0.83042065 0.32506883 2 26 O
0.98443506 0.33944566 0.32545479 2 27 O
0.98438537 0.82771559 0.32432767 2 28 O
0.31716800 0.33688016 0.32388389 2 29 O
0.31794582 0.83025035 0.32505623 2 30 O
0.48444286 0.08366994 0.32289317 2 31 O
0.48441264 0.58362954 0.32031130 2 32 O
0.15028881 0.08389888 0.32268067 2 33 O
0.15286236 0.58216364 0.32090354 2 34 O
0.81841581 0.08399580 0.32265763 2 35 O
0.81576105 0.58230844 0.32108193 2 36 O
0.81875176 0.41291937 0.30900349 3 37 Zn
0.81827248 0.91411970 0.31007889 3 38 Zn
0.14990454 0.41291947 0.30894465 3 39 Zn
0.15051260 0.91416979 0.31001321 3 40 Zn
0.48440858 0.41300815 0.30849765 3 41 Zn
0.48437844 0.91359098 0.30992544 3 42 Zn
0.65138878 0.16239009 0.30876307 3 43 Zn
0.65226362 0.67166482 0.30701783 3 44 Zn
0.31737878 0.16234493 0.30881474 3 45 Zn
0.31662613 0.67167208 0.30708218 3 46 Zn
0.98437860 0.16784086 0.30933910 3 47 Zn
0.98443950 0.66859814 0.30758155 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.32149362 0.50853308 0.40279240 1 133 Al
0.64644856 0.50832088 0.40273083 1 134 Al
0.98516808 0.51167051 0.40396332 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.3653 D
Electric field for dipole correction = 0.000000 0.000000 0.001207 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.6337 -118191.2001 -118191.2194 0.2622 -4.0682
Dipole moment in unit cell = 0.0000 0.0000 -8.0905 D
Electric field for dipole correction = 0.000000 0.000000 0.002236 Ry/Bohr/e
siesta: 2 -118193.3446 -118191.0362 -118191.0555 0.7185 -3.2675
Dipole moment in unit cell = 0.0000 0.0000 -5.1417 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: 3 -118191.5162 -118191.2612 -118191.2814 0.0318 -3.9341
Dipole moment in unit cell = 0.0000 0.0000 -5.1812 D
Electric field for dipole correction = 0.000000 0.000000 0.001432 Ry/Bohr/e
siesta: 4 -118191.5170 -118191.2653 -118191.2846 0.0237 -3.9270
Dipole moment in unit cell = 0.0000 0.0000 -5.1068 D
Electric field for dipole correction = 0.000000 0.000000 0.001412 Ry/Bohr/e
siesta: 5 -118191.5121 -118191.3866 -118191.4059 0.0396 -3.9426
Dipole moment in unit cell = 0.0000 0.0000 -5.2577 D
Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 6 -118191.5164 -118191.4206 -118191.4400 0.0110 -3.9172
Dipole moment in unit cell = 0.0000 0.0000 -5.0387 D
Electric field for dipole correction = 0.000000 0.000000 0.001393 Ry/Bohr/e
siesta: 7 -118191.5079 -118191.4683 -118191.4877 0.0189 -3.9532
Dipole moment in unit cell = 0.0000 0.0000 -5.0544 D
Electric field for dipole correction = 0.000000 0.000000 0.001397 Ry/Bohr/e
siesta: 8 -118191.5058 -118191.4765 -118191.4958 0.0034 -3.9498
Dipole moment in unit cell = 0.0000 0.0000 -5.0696 D
Electric field for dipole correction = 0.000000 0.000000 0.001401 Ry/Bohr/e
siesta: 9 -118191.5044 -118191.4878 -118191.5071 0.0019 -3.9473
Dipole moment in unit cell = 0.0000 0.0000 -5.0717 D
Electric field for dipole correction = 0.000000 0.000000 0.001402 Ry/Bohr/e
siesta: 10 -118191.5045 -118191.4888 -118191.5082 0.0016 -3.9469
Dipole moment in unit cell = 0.0000 0.0000 -5.1093 D
Electric field for dipole correction = 0.000000 0.000000 0.001412 Ry/Bohr/e
siesta: 11 -118191.5041 -118191.4945 -118191.5139 0.0009 -3.9409
Dipole moment in unit cell = 0.0000 0.0000 -5.1018 D
Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 12 -118191.5041 -118191.4964 -118191.5157 0.0008 -3.9422
Dipole moment in unit cell = 0.0000 0.0000 -5.0810 D
Electric field for dipole correction = 0.000000 0.000000 0.001404 Ry/Bohr/e
siesta: 13 -118191.5043 -118191.4986 -118191.5180 0.0006 -3.9458
Dipole moment in unit cell = 0.0000 0.0000 -5.0859 D
Electric field for dipole correction = 0.000000 0.000000 0.001406 Ry/Bohr/e
siesta: 14 -118191.5043 -118191.5015 -118191.5208 0.0003 -3.9450
Dipole moment in unit cell = 0.0000 0.0000 -5.0895 D
Electric field for dipole correction = 0.000000 0.000000 0.001407 Ry/Bohr/e
siesta: E_KS(eV) = -118191.5019
siesta: Atomic forces (eV/Ang):
1 -0.067195 -0.253724 -0.268258
2 0.079198 -0.070006 0.028906
3 -0.017588 -0.308215 0.092020
4 -0.042440 0.566904 0.028757
5 -0.095497 0.039490 0.087641
6 0.003255 -0.491227 0.324394
7 -0.529749 0.003771 -0.007698
8 0.298140 -0.218677 0.295710
9 0.555498 -0.067063 -0.077225
10 -0.306795 -0.193193 0.242655
11 0.118778 0.016206 0.099546
12 0.022253 -0.488602 0.340705
13 -0.149748 -0.134301 -0.032084
14 -0.550732 -0.218396 0.017812
15 -0.027034 0.305911 0.262050
16 0.076421 -0.229013 0.356171
17 0.154411 -0.127531 -0.088198
18 0.387425 -0.237198 -0.000424
19 -0.011901 -0.069178 -0.032443
20 0.022669 -0.199463 0.538885
21 0.049423 0.521826 -0.110973
22 0.338086 -0.231150 -0.220497
23 -0.055781 0.556154 -0.075987
24 -0.325383 -0.234621 -0.041447
25 -0.074771 -0.141202 0.204098
26 0.036180 -0.405936 -0.141963
27 -0.011451 -0.168872 -0.123703
28 0.003797 -0.126486 0.019943
29 0.077768 -0.145493 0.256539
30 -0.039502 -0.360633 -0.127328
31 -0.001202 -0.020813 0.214117
32 0.012896 0.035916 -0.190891
33 -0.039139 -0.009641 0.191141
34 -0.198161 0.163031 0.337459
35 0.040505 -0.005270 0.186879
36 0.204574 0.134335 0.206084
37 -0.124445 -0.028596 -0.354100
38 -0.128440 0.100031 -0.103177
39 0.131542 -0.034821 -0.348709
40 0.126040 0.086194 -0.095832
41 0.006190 -0.027936 -0.060309
42 -0.005826 0.174736 -0.008176
43 -0.097710 -0.047860 -0.044714
44 -0.136472 0.193729 -0.085286
45 0.089895 -0.048294 -0.075450
46 0.118028 0.170009 -0.115853
47 0.006356 -0.098821 -0.166750
48 -0.014036 0.215649 -0.467417
49 0.016310 0.018815 0.490272
50 -0.015582 -0.153726 0.551544
51 -0.022224 0.011491 0.459061
52 0.012839 -0.147768 0.540443
53 0.006489 0.021744 0.278371
54 0.004059 -0.151731 0.522286
55 -0.009525 0.193853 0.552577
56 0.009049 -0.030748 0.127103
57 -0.005088 0.247587 0.603187
58 -0.009661 -0.077417 0.230726
59 0.008034 0.189596 0.552116
60 -0.003022 -0.031806 0.094676
61 0.007099 0.007582 0.065126
62 0.015410 0.019519 -0.175516
63 0.001280 0.018120 0.034693
64 -0.006317 0.031061 -0.170236
65 0.000353 0.008687 0.065114
66 -0.001475 0.023086 -0.166300
67 -0.019402 -0.215273 -0.288046
68 -0.014549 0.174779 -0.229020
69 0.006482 -0.216510 -0.315230
70 0.000222 0.162280 -0.192904
71 0.016368 -0.213095 -0.291789
72 0.016992 0.192771 -0.233454
73 -0.000097 0.009099 -0.009594
74 -0.006156 -0.003291 0.102419
75 0.002523 0.008456 -0.002782
76 0.005559 -0.002901 0.115968
77 0.002031 0.008165 -0.010929
78 0.005535 -0.005482 0.095040
79 0.003524 0.048511 0.099511
80 0.003282 -0.038351 0.059075
81 -0.000518 0.048582 0.084679
82 -0.000242 -0.037807 0.054145
83 -0.000275 0.047160 0.103547
84 -0.001564 -0.041793 0.066553
85 0.000755 0.001764 0.074080
86 0.002267 0.076559 0.027372
87 -0.004041 0.003858 0.077819
88 -0.007800 0.076344 0.027317
89 0.001165 -0.003519 0.077044
90 0.002542 0.076367 0.026561
91 -0.002907 -0.033480 -0.158014
92 -0.001947 -0.003332 -0.125332
93 0.004882 -0.035435 -0.164397
94 0.003158 -0.004338 -0.125166
95 -0.002901 -0.038062 -0.170293
96 -0.001745 0.001289 -0.124716
97 0.000813 0.032179 0.163357
98 0.001998 0.011422 0.181328
99 -0.000314 0.032421 0.162639
100 -0.000067 0.012065 0.180410
101 0.000055 0.031882 0.164194
102 -0.000262 0.011474 0.182347
103 0.001226 -0.014054 0.038574
104 0.001555 -0.025011 0.019927
105 -0.000906 -0.013848 0.038443
106 -0.000622 -0.024404 0.018119
107 0.000104 -0.013041 0.037479
108 0.000214 -0.023846 0.021041
109 -0.000288 -0.170609 -0.168297
110 -0.000100 -0.164480 -0.183168
111 -0.000479 -0.169629 -0.168255
112 -0.000579 -0.164550 -0.181908
113 -0.000308 -0.168952 -0.169088
114 -0.000247 -0.165132 -0.182531
115 -0.000147 0.057923 -0.207999
116 -0.000946 0.079406 -0.204443
117 0.000159 0.057652 -0.207762
118 -0.000542 0.077937 -0.205977
119 -0.000321 0.055460 -0.209371
120 -0.000380 0.079164 -0.204430
121 -0.000042 0.070278 -0.342769
122 -0.000121 0.062565 -0.337767
123 -0.000169 0.071122 -0.337387
124 0.000104 0.063530 -0.334505
125 0.000146 0.069558 -0.350915
126 0.000274 0.061327 -0.349194
127 -0.000018 -0.029318 -0.204809
128 0.000027 -0.030763 -0.206934
129 0.000019 -0.030191 -0.209777
130 -0.000069 -0.031229 -0.209131
131 0.000014 -0.028241 -0.196542
132 -0.000023 -0.029168 -0.195321
133 -0.459689 0.512795 -0.228752
134 0.553974 0.532739 -0.236892
135 -0.060699 -0.050799 0.104352
----------------------------------------
Tot -0.037154 -1.281446 -0.550384
----------------------------------------
Max 0.603187
Res 0.180221 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.566904 constrained
Stress-tensor-Voigt (kbar): -19.85 -17.95 -10.07 -0.02 -0.68 -0.01
(Free)E + p*V (eV/cell) -118138.7320
Target enthalpy (eV/cell) -118191.5212
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.350 0.946 0.018 0.215 0.329 0.211 0.069 0.036 0.097
0.096 0.064 0.087 0.093 0.089
134 2.343 0.936 0.019 0.216 0.325 0.210 0.070 0.037 0.097
0.097 0.064 0.088 0.094 0.091
135 2.294 0.881 0.022 0.213 0.340 0.218 0.067 0.036 0.088
0.094 0.063 0.090 0.090 0.091
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.679 1.808 -0.016 1.778 1.704 1.615 -0.091 -0.076 -0.063
0.005 0.005 0.003 0.003 0.004
2 6.791 1.845 -0.031 1.671 1.907 1.668 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.775 1.851 -0.031 1.613 1.897 1.705 -0.063 -0.139 -0.087
0.005 0.006 0.004 0.006 0.007
4 6.780 1.836 -0.035 1.818 1.692 1.730 -0.120 -0.083 -0.089
0.008 0.008 0.006 0.004 0.006
5 6.768 1.857 -0.033 1.607 1.890 1.703 -0.063 -0.137 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.755 1.831 -0.028 1.775 1.698 1.724 -0.107 -0.081 -0.088
0.008 0.008 0.005 0.004 0.006
7 6.659 1.812 -0.014 1.772 1.694 1.602 -0.092 -0.076 -0.059
0.005 0.005 0.003 0.003 0.005
8 6.806 1.842 -0.032 1.677 1.915 1.673 -0.083 -0.146 -0.071
0.007 0.007 0.004 0.007 0.006
9 6.665 1.814 -0.016 1.774 1.698 1.607 -0.094 -0.077 -0.061
0.005 0.005 0.003 0.003 0.005
10 6.804 1.843 -0.032 1.677 1.913 1.672 -0.083 -0.146 -0.071
0.007 0.006 0.004 0.007 0.006
11 6.769 1.856 -0.033 1.606 1.892 1.704 -0.063 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.756 1.831 -0.028 1.777 1.699 1.724 -0.108 -0.081 -0.088
0.008 0.008 0.005 0.004 0.006
25 6.806 1.862 -0.045 1.807 1.698 1.758 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.007
26 6.798 1.859 -0.041 1.748 1.744 1.763 -0.100 -0.105 -0.103
0.006 0.007 0.006 0.008 0.006
27 6.812 1.861 -0.046 1.807 1.705 1.761 -0.112 -0.096 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.807 1.858 -0.043 1.748 1.751 1.771 -0.101 -0.106 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.807 1.862 -0.045 1.807 1.699 1.758 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.007
30 6.798 1.859 -0.041 1.747 1.745 1.763 -0.100 -0.105 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.797 1.859 -0.041 1.740 1.776 1.732 -0.099 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.826 1.863 -0.048 1.774 1.722 1.792 -0.109 -0.093 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.800 1.859 -0.041 1.734 1.782 1.738 -0.098 -0.111 -0.094
0.006 0.007 0.005 0.007 0.006
34 6.822 1.861 -0.046 1.776 1.724 1.784 -0.107 -0.096 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.801 1.859 -0.041 1.735 1.782 1.738 -0.099 -0.111 -0.095
0.006 0.007 0.005 0.007 0.006
36 6.822 1.861 -0.046 1.777 1.722 1.785 -0.108 -0.095 -0.109
0.007 0.007 0.006 0.008 0.007
49 6.827 1.854 -0.042 1.776 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.818 1.854 -0.041 1.766 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.828 1.854 -0.042 1.776 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.818 1.854 -0.042 1.767 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.779 1.751 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.767 1.755 1.762 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.819 1.856 -0.042 1.758 1.760 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.834 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.855 -0.041 1.755 1.757 1.766 -0.102 -0.107 -0.103
0.006 0.007 0.006 0.008 0.007
58 6.831 1.855 -0.043 1.774 1.758 1.771 -0.107 -0.105 -0.106
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.042 1.758 1.760 1.767 -0.102 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.834 1.855 -0.044 1.775 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.298 0.475 0.252 1.983 1.965 1.966 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.241 0.242 0.190
14 11.205 0.354 0.245 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.007 0.007 0.006 0.200 0.240 0.263
15 11.279 0.445 0.253 1.982 1.969 1.967 1.983 1.962 0.006
0.009 0.009 0.006 0.005 0.244 0.240 0.198
16 11.209 0.357 0.248 1.969 1.984 1.975 1.977 1.971 0.005
0.003 0.007 0.007 0.006 0.197 0.240 0.263
17 11.297 0.474 0.252 1.983 1.965 1.966 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.240 0.242 0.190
18 11.205 0.353 0.246 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.007 0.007 0.006 0.200 0.240 0.263
19 11.194 0.364 0.223 1.975 1.980 1.975 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.237 0.230 0.228
20 11.176 0.357 0.281 1.979 1.977 1.963 1.973 1.975 0.004
0.007 0.008 0.009 0.005 0.186 0.219 0.233
21 11.186 0.349 0.230 1.974 1.979 1.975 1.981 1.971 0.006
0.005 0.007 0.004 0.006 0.236 0.232 0.229
22 11.179 0.367 0.273 1.978 1.978 1.966 1.973 1.976 0.004
0.007 0.008 0.008 0.005 0.192 0.217 0.228
23 11.185 0.347 0.231 1.975 1.979 1.975 1.981 1.971 0.006
0.005 0.007 0.004 0.006 0.236 0.232 0.229
24 11.179 0.368 0.273 1.978 1.978 1.965 1.973 1.976 0.004
0.007 0.008 0.008 0.005 0.192 0.217 0.228
37 11.167 0.338 0.234 1.977 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.230 0.229
38 11.207 0.398 0.203 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.226
39 11.165 0.335 0.235 1.977 1.980 1.973 1.978 1.976 0.005
0.005 0.006 0.005 0.006 0.225 0.230 0.228
40 11.207 0.399 0.203 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.237 0.228 0.226
41 11.162 0.339 0.232 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.006 0.006 0.223 0.229 0.227
42 11.212 0.403 0.201 1.978 1.980 1.976 1.979 1.976 0.005
0.005 0.007 0.005 0.005 0.238 0.228 0.228
43 11.208 0.389 0.212 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.220 0.229 0.243
44 11.181 0.325 0.248 1.977 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
45 11.208 0.389 0.212 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.220 0.229 0.243
46 11.180 0.323 0.249 1.977 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.212 0.397 0.207 1.975 1.980 1.976 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.229 0.242
48 11.183 0.327 0.245 1.977 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.234 0.237 0.228
61 11.169 0.331 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
62 11.165 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
63 11.170 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.229 0.232
64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.169 0.331 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.164 0.320 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
69 11.178 0.344 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 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 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 315 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (fractional):
0.48438366 0.44072620 0.38894669 2 1 O
0.48435201 0.91029007 0.37873778 2 2 O
0.98449542 0.16561839 0.37892413 2 3 O
0.98449258 0.64470322 0.38253598 2 4 O
0.65132030 0.16385576 0.37909521 2 5 O
0.64997501 0.64609616 0.38218866 2 6 O
0.81857072 0.44205304 0.38936758 2 7 O
0.81745824 0.91278056 0.37756329 2 8 O
0.15024447 0.44175388 0.38895230 2 9 O
0.15123004 0.91219915 0.37773525 2 10 O
0.31731070 0.16378044 0.37901867 2 11 O
0.31851097 0.64613858 0.38210872 2 12 O
0.65321530 0.31587061 0.36437772 3 13 Zn
0.65140649 0.83878363 0.36817912 3 14 Zn
0.98464852 0.32122528 0.36602756 3 15 Zn
0.98425254 0.84273439 0.36663998 3 16 Zn
0.31534340 0.31569389 0.36426494 3 17 Zn
0.31752104 0.83876419 0.36820342 3 18 Zn
0.48441459 0.07847655 0.36762712 3 19 Zn
0.48436009 0.61209554 0.35929132 3 20 Zn
0.15041506 0.07855440 0.36725665 3 21 Zn
0.14991422 0.60480587 0.36079362 3 22 Zn
0.81834257 0.07930373 0.36718104 3 23 Zn
0.81876949 0.60476018 0.36085153 3 24 Zn
0.65102090 0.33628814 0.32401550 2 25 O
0.65089361 0.82885152 0.32471560 2 26 O
0.98440809 0.33915201 0.32550071 2 27 O
0.98439759 0.82647067 0.32393571 2 28 O
0.31770290 0.33626646 0.32390397 2 29 O
0.31783065 0.82889222 0.32473233 2 30 O
0.48443492 0.08264407 0.32258494 2 31 O
0.48438165 0.58257453 0.32042068 2 32 O
0.15017403 0.08370799 0.32242811 2 33 O
0.15247617 0.58189045 0.32097825 2 34 O
0.81854801 0.08380094 0.32240563 2 35 O
0.81619042 0.58195874 0.32111363 2 36 O
0.81830438 0.41257270 0.30870735 3 37 Zn
0.81814806 0.91385621 0.31002146 3 38 Zn
0.15039403 0.41256123 0.30866277 3 39 Zn
0.15061064 0.91387328 0.30996986 3 40 Zn
0.48440546 0.41227058 0.30822320 3 41 Zn
0.48438645 0.91326980 0.30994744 3 42 Zn
0.65107956 0.16228238 0.30866903 3 43 Zn
0.65179170 0.67130912 0.30695694 3 44 Zn
0.31767032 0.16224112 0.30871030 3 45 Zn
0.31704752 0.67133058 0.30701170 3 46 Zn
0.98439903 0.16799224 0.30915247 3 47 Zn
0.98438026 0.66779336 0.30735104 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.32098522 0.50862452 0.40245614 1 133 Al
0.64710120 0.50847173 0.40243057 1 134 Al
0.98488780 0.51260851 0.40425691 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.9326 D
Electric field for dipole correction = 0.000000 0.000000 0.001363 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7002 -118191.8041 -118191.8235 0.2508 -4.0246
Dipole moment in unit cell = 0.0000 0.0000 -6.3954 D
Electric field for dipole correction = 0.000000 0.000000 0.001768 Ry/Bohr/e
siesta: 2 -118193.0154 -118191.2448 -118191.2641 0.6076 -3.8281
Dipole moment in unit cell = 0.0000 0.0000 -5.3036 D
Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e
siesta: 3 -118191.6332 -118191.7420 -118191.7612 0.0468 -3.9630
Dipole moment in unit cell = 0.0000 0.0000 -5.2464 D
Electric field for dipole correction = 0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 4 -118191.6228 -118191.7527 -118191.7721 0.0307 -3.9758
Dipole moment in unit cell = 0.0000 0.0000 -5.2918 D
Electric field for dipole correction = 0.000000 0.000000 0.001463 Ry/Bohr/e
siesta: 5 -118191.6537 -118191.6805 -118191.6998 0.1147 -3.9586
Dipole moment in unit cell = 0.0000 0.0000 -4.9432 D
Electric field for dipole correction = 0.000000 0.000000 0.001366 Ry/Bohr/e
siesta: 6 -118191.6236 -118191.6266 -118191.6459 0.0200 -4.0236
Dipole moment in unit cell = 0.0000 0.0000 -5.0166 D
Electric field for dipole correction = 0.000000 0.000000 0.001387 Ry/Bohr/e
siesta: 7 -118191.6204 -118191.6144 -118191.6338 0.0305 -4.0113
Dipole moment in unit cell = 0.0000 0.0000 -5.1485 D
Electric field for dipole correction = 0.000000 0.000000 0.001423 Ry/Bohr/e
siesta: 8 -118191.6134 -118191.6031 -118191.6224 0.0046 -3.9922
Dipole moment in unit cell = 0.0000 0.0000 -5.1373 D
Electric field for dipole correction = 0.000000 0.000000 0.001420 Ry/Bohr/e
siesta: 9 -118191.6132 -118191.6033 -118191.6226 0.0028 -3.9941
Dipole moment in unit cell = 0.0000 0.0000 -5.0585 D
Electric field for dipole correction = 0.000000 0.000000 0.001398 Ry/Bohr/e
siesta: 10 -118191.6133 -118191.6047 -118191.6240 0.0018 -4.0083
Dipole moment in unit cell = 0.0000 0.0000 -5.0994 D
Electric field for dipole correction = 0.000000 0.000000 0.001409 Ry/Bohr/e
siesta: 11 -118191.6130 -118191.6068 -118191.6262 0.0016 -4.0015
Dipole moment in unit cell = 0.0000 0.0000 -5.1009 D
Electric field for dipole correction = 0.000000 0.000000 0.001410 Ry/Bohr/e
siesta: 12 -118191.6130 -118191.6071 -118191.6264 0.0015 -4.0012
Dipole moment in unit cell = 0.0000 0.0000 -5.0966 D
Electric field for dipole correction = 0.000000 0.000000 0.001409 Ry/Bohr/e
siesta: 13 -118191.6130 -118191.6097 -118191.6291 0.0006 -4.0021
Dipole moment in unit cell = 0.0000 0.0000 -5.0958 D
Electric field for dipole correction = 0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 14 -118191.6130 -118191.6098 -118191.6292 0.0006 -4.0022
Dipole moment in unit cell = 0.0000 0.0000 -5.0929 D
Electric field for dipole correction = 0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: 15 -118191.6131 -118191.6114 -118191.6308 0.0002 -4.0028
Dipole moment in unit cell = 0.0000 0.0000 -5.0932 D
Electric field for dipole correction = 0.000000 0.000000 0.001408 Ry/Bohr/e
siesta: E_KS(eV) = -118191.6115
siesta: Atomic forces (eV/Ang):
1 -0.027706 -0.094571 -0.189730
2 0.028492 0.083493 0.055443
3 -0.000512 -0.075744 -0.018506
4 -0.016939 0.203594 0.069502
5 -0.019505 -0.014584 0.059073
6 -0.014071 -0.186986 0.087304
7 -0.169760 0.056269 -0.016409
8 0.144623 -0.161670 0.230289
9 0.168335 0.047431 -0.027572
10 -0.148942 -0.152955 0.220928
11 0.023357 -0.021404 0.055628
12 0.038252 -0.199744 0.100745
13 -0.152691 0.011784 -0.028919
14 -0.185640 -0.140465 -0.044358
15 -0.016532 -0.351661 0.063660
16 0.025368 -0.153150 0.227856
17 0.148846 0.004182 -0.059182
18 0.128514 -0.139435 -0.053837
19 -0.003291 -0.116461 0.130959
20 0.001248 0.178319 0.254808
21 0.030783 0.209028 0.184650
22 0.150783 0.212665 -0.226061
23 -0.031116 0.094360 0.210783
24 -0.144001 0.219330 -0.149537
25 -0.007910 -0.084226 0.104145
26 0.028844 -0.199003 -0.028752
27 -0.005761 -0.093706 -0.110374
28 0.002092 0.023178 0.081894
29 0.011031 -0.085346 0.137224
30 -0.030271 -0.187509 -0.025548
31 -0.001220 0.021452 0.188850
32 0.009550 0.038992 -0.094014
33 -0.019507 0.007795 0.149757
34 -0.091973 0.094522 0.270860
35 0.019834 0.012379 0.145861
36 0.093607 0.083512 0.214581
37 -0.069182 -0.002519 -0.122302
38 -0.097878 0.052678 -0.077008
39 0.066467 -0.005351 -0.127234
40 0.094509 0.042960 -0.072372
41 0.005701 0.051624 -0.034572
42 -0.004356 0.073713 -0.032767
43 -0.023956 -0.016768 -0.016220
44 -0.072882 0.103767 -0.038866
45 0.018974 -0.019654 -0.024293
46 0.055159 0.103721 -0.060497
47 0.001677 -0.048272 -0.051425
48 -0.008687 0.136586 -0.275147
49 0.015101 0.014845 0.389738
50 -0.018106 -0.145174 0.499032
51 -0.020279 0.009651 0.366824
52 0.015836 -0.139513 0.491008
53 0.005382 0.021819 0.159586
54 0.003491 -0.149913 0.490810
55 -0.012238 0.212961 0.519845
56 0.005051 -0.063123 0.079432
57 -0.004431 0.270052 0.550382
58 -0.007942 -0.108855 0.113381
59 0.010228 0.209262 0.518427
60 -0.000658 -0.063604 0.048466
61 0.003592 -0.014657 0.067006
62 0.009075 0.042518 -0.186751
63 0.002027 -0.005968 0.034006
64 -0.004362 0.050843 -0.183745
65 0.003085 -0.014610 0.066562
66 0.002673 0.046054 -0.179751
67 -0.016674 -0.230789 -0.312127
68 -0.012330 0.189050 -0.215648
69 0.005538 -0.230278 -0.336331
70 0.000604 0.177486 -0.176367
71 0.014677 -0.228930 -0.314866
72 0.014453 0.204555 -0.219176
73 0.000721 0.014758 -0.010903
74 -0.005302 -0.008966 0.104887
75 0.002363 0.013803 -0.005598
76 0.005188 -0.008702 0.116320
77 0.001386 0.013886 -0.012180
78 0.005068 -0.011135 0.098216
79 0.002546 0.050780 0.107080
80 0.002570 -0.041082 0.051606
81 -0.000292 0.051071 0.094181
82 -0.000232 -0.040701 0.048521
83 0.000467 0.049409 0.110712
84 -0.000845 -0.044185 0.058739
85 0.000690 -0.003769 0.072303
86 0.002018 0.081406 0.026988
87 -0.003399 -0.001308 0.076965
88 -0.006743 0.081378 0.027842
89 0.000590 -0.008561 0.076422
90 0.001736 0.081410 0.027596
91 -0.002224 -0.031034 -0.162505
92 -0.001326 -0.005854 -0.121950
93 0.004035 -0.032808 -0.168650
94 0.002386 -0.006886 -0.121732
95 -0.002741 -0.035011 -0.173727
96 -0.001597 -0.001059 -0.120661
97 0.000633 0.033722 0.163570
98 0.001761 0.009882 0.180756
99 -0.000300 0.034035 0.163163
100 -0.000021 0.010586 0.180242
101 0.000224 0.033385 0.164366
102 -0.000078 0.009959 0.181661
103 0.001411 -0.014774 0.040223
104 0.001706 -0.024346 0.018384
105 -0.000954 -0.014622 0.039793
106 -0.000671 -0.023745 0.016281
107 -0.000043 -0.013708 0.039244
108 0.000096 -0.023167 0.019543
109 -0.000264 -0.171897 -0.168056
110 -0.000066 -0.163210 -0.183178
111 -0.000351 -0.170826 -0.168131
112 -0.000402 -0.163181 -0.182124
113 -0.000461 -0.170163 -0.168960
114 -0.000456 -0.163785 -0.182694
115 -0.000179 0.057096 -0.208732
116 -0.000968 0.080192 -0.203977
117 0.000026 0.056806 -0.208304
118 -0.000666 0.078636 -0.205303
119 -0.000153 0.054612 -0.209952
120 -0.000229 0.079876 -0.203795
121 -0.000066 0.070673 -0.342501
122 -0.000140 0.062236 -0.337648
123 -0.000125 0.071529 -0.337071
124 0.000170 0.063206 -0.334334
125 0.000103 0.069981 -0.350600
126 0.000204 0.061019 -0.349034
127 -0.000018 -0.029347 -0.205062
128 0.000026 -0.030805 -0.207210
129 0.000022 -0.030210 -0.210026
130 -0.000059 -0.031264 -0.209403
131 0.000011 -0.028258 -0.196789
132 -0.000032 -0.029201 -0.195594
133 -0.268932 0.223695 0.032658
134 0.297505 0.230699 0.032173
135 -0.004290 -0.001769 0.033029
----------------------------------------
Tot -0.023408 -0.079780 -0.553879
----------------------------------------
Max 0.550382
Res 0.133535 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.351661 constrained
Stress-tensor-Voigt (kbar): -19.52 -18.06 -10.67 -0.00 -0.63 -0.01
(Free)E + p*V (eV/cell) -118138.4170
Target enthalpy (eV/cell) -118191.6309
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.330 0.911 0.020 0.215 0.330 0.213 0.070 0.038 0.096
0.098 0.065 0.091 0.093 0.091
134 2.324 0.903 0.020 0.215 0.325 0.212 0.071 0.038 0.097
0.099 0.065 0.091 0.094 0.092
135 2.355 0.957 0.019 0.213 0.352 0.224 0.065 0.035 0.082
0.090 0.060 0.090 0.084 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.678 1.811 -0.018 1.780 1.704 1.613 -0.094 -0.078 -0.062
0.006 0.005 0.003 0.003 0.005
2 6.794 1.844 -0.031 1.672 1.912 1.667 -0.084 -0.146 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.771 1.852 -0.031 1.610 1.897 1.703 -0.064 -0.139 -0.086
0.005 0.006 0.004 0.006 0.007
4 6.770 1.836 -0.033 1.806 1.691 1.725 -0.116 -0.081 -0.088
0.008 0.008 0.006 0.004 0.006
5 6.770 1.856 -0.033 1.608 1.892 1.704 -0.063 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.763 1.832 -0.029 1.787 1.697 1.729 -0.112 -0.082 -0.089
0.008 0.008 0.005 0.004 0.006
7 6.661 1.816 -0.017 1.775 1.698 1.601 -0.094 -0.077 -0.060
0.006 0.005 0.003 0.003 0.005
8 6.802 1.842 -0.032 1.675 1.917 1.670 -0.083 -0.146 -0.071
0.007 0.006 0.004 0.007 0.006
9 6.665 1.817 -0.018 1.775 1.700 1.603 -0.095 -0.078 -0.061
0.006 0.005 0.003 0.003 0.005
10 6.802 1.843 -0.032 1.675 1.915 1.670 -0.083 -0.146 -0.071
0.007 0.006 0.004 0.007 0.006
11 6.771 1.856 -0.033 1.608 1.892 1.704 -0.063 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.763 1.832 -0.029 1.787 1.698 1.729 -0.112 -0.082 -0.089
0.008 0.008 0.005 0.004 0.006
25 6.806 1.861 -0.045 1.806 1.699 1.758 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.799 1.859 -0.041 1.745 1.747 1.764 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.806 1.860 -0.044 1.804 1.701 1.760 -0.111 -0.095 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.810 1.858 -0.043 1.748 1.755 1.771 -0.100 -0.107 -0.106
0.006 0.007 0.006 0.008 0.007
29 6.807 1.861 -0.045 1.806 1.700 1.759 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.007
30 6.799 1.859 -0.041 1.744 1.748 1.764 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.803 1.859 -0.042 1.742 1.780 1.737 -0.099 -0.111 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.823 1.862 -0.047 1.777 1.715 1.792 -0.108 -0.092 -0.111
0.007 0.007 0.006 0.008 0.007
33 6.804 1.858 -0.042 1.737 1.783 1.740 -0.099 -0.111 -0.095
0.006 0.007 0.005 0.007 0.006
34 6.821 1.860 -0.046 1.779 1.720 1.785 -0.108 -0.095 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.804 1.858 -0.042 1.737 1.783 1.741 -0.099 -0.111 -0.096
0.006 0.008 0.005 0.007 0.006
36 6.821 1.860 -0.046 1.779 1.718 1.785 -0.108 -0.095 -0.109
0.007 0.007 0.006 0.008 0.007
49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.819 1.854 -0.041 1.766 1.757 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.819 1.854 -0.042 1.766 1.757 1.761 -0.104 -0.105 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.835 1.854 -0.044 1.780 1.752 1.776 -0.108 -0.102 -0.109
0.007 0.008 0.006 0.008 0.007
54 6.819 1.854 -0.042 1.766 1.757 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.820 1.856 -0.042 1.758 1.761 1.768 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.835 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.756 1.758 1.767 -0.102 -0.107 -0.103
0.006 0.008 0.006 0.008 0.007
58 6.833 1.855 -0.044 1.775 1.759 1.771 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.820 1.856 -0.042 1.758 1.761 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.769 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -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 1.761 -0.096 -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 11.289 0.462 0.254 1.982 1.966 1.966 1.983 1.963 0.006
0.009 0.010 0.007 0.005 0.241 0.243 0.192
14 11.205 0.360 0.242 1.967 1.984 1.974 1.978 1.972 0.005
0.002 0.007 0.007 0.006 0.198 0.240 0.262
15 11.281 0.449 0.250 1.981 1.970 1.967 1.983 1.963 0.007
0.009 0.009 0.006 0.005 0.243 0.243 0.198
16 11.208 0.362 0.245 1.969 1.984 1.975 1.977 1.970 0.005
0.003 0.007 0.007 0.006 0.196 0.239 0.262
17 11.287 0.460 0.254 1.982 1.967 1.966 1.983 1.963 0.006
0.009 0.010 0.007 0.005 0.241 0.243 0.192
18 11.205 0.359 0.243 1.967 1.984 1.974 1.978 1.972 0.005
0.002 0.007 0.007 0.006 0.198 0.240 0.262
19 11.190 0.358 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.229
20 11.176 0.363 0.278 1.978 1.977 1.963 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.188 0.218 0.228
21 11.187 0.350 0.229 1.975 1.980 1.975 1.981 1.971 0.006
0.005 0.007 0.004 0.006 0.237 0.232 0.230
22 11.177 0.368 0.271 1.977 1.978 1.965 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.193 0.216 0.226
23 11.187 0.349 0.229 1.975 1.980 1.975 1.981 1.971 0.006
0.005 0.007 0.004 0.006 0.237 0.232 0.230
24 11.177 0.369 0.271 1.977 1.978 1.965 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.193 0.216 0.226
37 11.170 0.341 0.233 1.978 1.980 1.973 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.229
38 11.205 0.396 0.204 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.226
39 11.169 0.339 0.234 1.978 1.980 1.973 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.226 0.230 0.229
40 11.205 0.396 0.204 1.977 1.980 1.976 1.980 1.975 0.006
0.005 0.007 0.005 0.006 0.236 0.227 0.226
41 11.161 0.334 0.235 1.977 1.980 1.972 1.978 1.976 0.005
0.005 0.006 0.006 0.006 0.224 0.229 0.228
42 11.209 0.397 0.204 1.977 1.980 1.976 1.979 1.975 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
43 11.205 0.386 0.213 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.220 0.229 0.242
44 11.180 0.323 0.249 1.977 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
45 11.205 0.386 0.213 1.975 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.220 0.229 0.242
46 11.179 0.321 0.249 1.977 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
47 11.210 0.395 0.208 1.975 1.980 1.975 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.228 0.242
48 11.177 0.321 0.248 1.977 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.227
61 11.169 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
62 11.165 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.232
63 11.169 0.329 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.169 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.178 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.177 0.344 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.321 0.243 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 0.232 0.233 0.231
89 11.170 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.371 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0317
* Maximum dynamic memory allocated = 317 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (fractional):
0.48425086 0.44121939 0.38919627 2 1 O
0.48451255 0.91141592 0.37936225 2 2 O
0.98454390 0.16426964 0.37900766 2 3 O
0.98437560 0.64556561 0.38284859 2 4 O
0.65218480 0.16328485 0.37959581 2 5 O
0.65029284 0.64609661 0.38187210 2 6 O
0.82034193 0.44263131 0.38971787 2 7 O
0.81878674 0.91074994 0.37840816 2 8 O
0.14850294 0.44262325 0.38932260 2 9 O
0.14986688 0.91004894 0.37858061 2 10 O
0.31640286 0.16317594 0.37948880 2 11 O
0.31851225 0.64593862 0.38181148 2 12 O
0.65293185 0.31478780 0.36430703 3 13 Zn
0.65032045 0.83839412 0.36820214 3 14 Zn
0.98456798 0.31617715 0.36586097 3 15 Zn
0.98434420 0.84074969 0.36730584 3 16 Zn
0.31591521 0.31450932 0.36414415 3 17 Zn
0.31833366 0.83837970 0.36820514 3 18 Zn
0.48440844 0.07767312 0.36851404 3 19 Zn
0.48434494 0.61829099 0.35938342 3 20 Zn
0.15042367 0.07828348 0.36813324 3 21 Zn
0.15020862 0.60863153 0.36035393 3 22 Zn
0.81829859 0.07811054 0.36807832 3 23 Zn
0.81856084 0.60870846 0.36046312 3 24 Zn
0.65136524 0.33611991 0.32419594 2 25 O
0.65107442 0.82857027 0.32493488 2 26 O
0.98437928 0.33868052 0.32527486 2 27 O
0.98440621 0.82759067 0.32437584 2 28 O
0.31739003 0.33610072 0.32412600 2 29 O
0.31765907 0.82853554 0.32493481 2 30 O
0.48443052 0.08358445 0.32314628 2 31 O
0.48448706 0.58366721 0.32017479 2 32 O
0.15009436 0.08391118 0.32287944 2 33 O
0.15198247 0.58279967 0.32138980 2 34 O
0.81861722 0.08404117 0.32284980 2 35 O
0.81666524 0.58284455 0.32146059 2 36 O
0.81805249 0.41281802 0.30872136 3 37 Zn
0.81740442 0.91444764 0.30993201 3 38 Zn
0.15059058 0.41279435 0.30865739 3 39 Zn
0.15134551 0.91441777 0.30987771 3 40 Zn
0.48445667 0.41321523 0.30837241 3 41 Zn
0.48434304 0.91406120 0.30987402 3 42 Zn
0.65110985 0.16224002 0.30871259 3 43 Zn
0.65152681 0.67234975 0.30693610 3 44 Zn
0.31761083 0.16217438 0.30874782 3 45 Zn
0.31719908 0.67236005 0.30696075 3 46 Zn
0.98439784 0.16751887 0.30920566 3 47 Zn
0.98435097 0.66941944 0.30705073 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31906883 0.51021427 0.40276869 1 133 Al
0.64915250 0.51006819 0.40271487 1 134 Al
0.98506450 0.51188106 0.40409045 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.3844 D
Electric field for dipole correction = 0.000000 0.000000 0.001488 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7034 -118191.2933 -118191.3127 0.1434 -3.8692
Dipole moment in unit cell = 0.0000 0.0000 -5.3249 D
Electric field for dipole correction = 0.000000 0.000000 0.001472 Ry/Bohr/e
siesta: 2 -118192.3953 -118191.4580 -118191.4773 0.5096 -3.8369
Dipole moment in unit cell = 0.0000 0.0000 -5.3778 D
Electric field for dipole correction = 0.000000 0.000000 0.001486 Ry/Bohr/e
siesta: 3 -118191.6547 -118191.3848 -118191.4036 0.0277 -3.8938
Dipole moment in unit cell = 0.0000 0.0000 -5.3822 D
Electric field for dipole correction = 0.000000 0.000000 0.001488 Ry/Bohr/e
siesta: 4 -118191.6533 -118191.3852 -118191.4045 0.0277 -3.8927
Dipole moment in unit cell = 0.0000 0.0000 -5.6344 D
Electric field for dipole correction = 0.000000 0.000000 0.001557 Ry/Bohr/e
siesta: 5 -118191.6516 -118191.5637 -118191.5831 0.0204 -3.8672
Dipole moment in unit cell = 0.0000 0.0000 -5.6628 D
Electric field for dipole correction = 0.000000 0.000000 0.001565 Ry/Bohr/e
siesta: 6 -118191.6504 -118191.5780 -118191.5974 0.0178 -3.8596
Dipole moment in unit cell = 0.0000 0.0000 -5.4229 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: 7 -118191.6440 -118191.6211 -118191.6405 0.0042 -3.8874
Dipole moment in unit cell = 0.0000 0.0000 -5.4099 D
Electric field for dipole correction = 0.000000 0.000000 0.001495 Ry/Bohr/e
siesta: 8 -118191.6441 -118191.6243 -118191.6437 0.0051 -3.8892
Dipole moment in unit cell = 0.0000 0.0000 -5.4739 D
Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e
siesta: 9 -118191.6426 -118191.6337 -118191.6530 0.0013 -3.8789
Dipole moment in unit cell = 0.0000 0.0000 -5.4741 D
Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e
siesta: 10 -118191.6426 -118191.6338 -118191.6532 0.0012 -3.8788
Dipole moment in unit cell = 0.0000 0.0000 -5.4729 D
Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e
siesta: 11 -118191.6424 -118191.6378 -118191.6572 0.0011 -3.8792
Dipole moment in unit cell = 0.0000 0.0000 -5.4622 D
Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: 12 -118191.6425 -118191.6396 -118191.6590 0.0003 -3.8810
Dipole moment in unit cell = 0.0000 0.0000 -5.4621 D
Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: E_KS(eV) = -118191.6399
siesta: Atomic forces (eV/Ang):
1 -0.000988 0.032754 -0.104091
2 -0.042145 -0.261497 0.083777
3 -0.042026 -0.524773 0.318059
4 0.014599 0.137880 -0.065530
5 -0.118619 0.084788 0.077958
6 0.042838 -0.035271 0.201297
7 -0.287585 0.001944 -0.020647
8 -0.352012 -0.070843 0.094227
9 0.290698 -0.023345 -0.076971
10 0.362325 0.057964 0.062074
11 0.160331 0.096148 0.096301
12 -0.068120 -0.022733 0.199089
13 -0.183654 -0.083407 0.163863
14 0.236585 0.115472 0.100963
15 -0.013075 0.789745 -0.163083
16 0.000188 -0.401340 0.197629
17 0.178461 -0.094740 0.173406
18 -0.194210 0.127597 0.112900
19 0.003307 0.258208 -0.017231
20 0.013629 -0.431876 -0.116660
21 0.081731 -0.170968 -0.098724
22 -0.091943 -0.202492 0.237392
23 -0.082228 0.001600 -0.091874
24 0.089607 -0.213946 0.237391
25 -0.077773 -0.032640 -0.063243
26 -0.069683 -0.042003 -0.043514
27 0.001125 -0.079227 -0.024613
28 -0.000025 -0.046940 -0.107847
29 0.074266 -0.019495 -0.088209
30 0.066562 -0.027983 -0.035508
31 -0.005142 -0.068671 0.116538
32 -0.012116 0.096163 0.191883
33 0.051549 -0.008242 0.102744
34 -0.051626 0.027942 -0.321276
35 -0.048805 -0.008268 0.103582
36 0.057794 0.033705 -0.308907
37 -0.015076 0.051436 -0.029168
38 0.095275 0.053899 0.048854
39 0.026548 0.043162 -0.013861
40 -0.093617 0.051318 0.057147
41 -0.003143 -0.100957 0.083678
42 0.004406 0.074107 0.078914
43 -0.001395 -0.036939 0.061148
44 0.030346 -0.191743 -0.056882
45 0.006234 -0.042182 0.054813
46 -0.016674 -0.202603 -0.044219
47 -0.000177 -0.132398 -0.036965
48 -0.006992 0.199934 0.070081
49 0.011395 0.036287 0.387485
50 -0.026706 -0.151407 0.491889
51 -0.013852 0.033314 0.366116
52 0.025689 -0.146116 0.483960
53 0.002718 0.014313 0.206033
54 0.002208 -0.145227 0.517524
55 -0.015495 0.189897 0.533004
56 0.023878 -0.038393 0.054544
57 -0.003024 0.243462 0.540374
58 -0.004634 -0.092811 0.005581
59 0.011903 0.187619 0.533090
60 -0.022454 -0.041344 0.016626
61 0.011548 0.010378 0.063429
62 -0.012637 0.022017 -0.188473
63 0.003605 0.023777 0.022120
64 -0.000930 0.032341 -0.164148
65 -0.006485 0.010309 0.061881
66 0.020720 0.027391 -0.186416
67 -0.003942 -0.221564 -0.299286
68 -0.018057 0.172537 -0.239507
69 0.001857 -0.236263 -0.314888
70 -0.000515 0.189294 -0.196399
71 0.005654 -0.219394 -0.299862
72 0.021345 0.184791 -0.240936
73 -0.000342 0.009045 -0.012526
74 -0.001760 -0.003806 0.106845
75 0.001985 0.007935 -0.002282
76 0.004493 -0.003870 0.113216
77 0.002813 0.008145 -0.013219
78 0.002168 -0.006311 0.101763
79 0.000920 0.049459 0.102419
80 0.003485 -0.038779 0.059777
81 0.000363 0.052287 0.090226
82 0.000126 -0.041438 0.059736
83 0.001392 0.048113 0.104817
84 -0.002106 -0.041340 0.065815
85 0.000413 -0.001290 0.074908
86 0.001447 0.077293 0.021485
87 -0.004427 0.002029 0.077223
88 -0.004597 0.077332 0.026770
89 0.001889 -0.004913 0.077152
90 0.000164 0.077467 0.027458
91 -0.002102 -0.034741 -0.161562
92 -0.000423 -0.001390 -0.125847
93 0.003478 -0.036150 -0.166971
94 0.001085 -0.002384 -0.125385
95 -0.002304 -0.036686 -0.170586
96 -0.001186 0.001379 -0.125642
97 0.000775 0.032647 0.163436
98 0.001274 0.011095 0.181915
99 -0.000231 0.033119 0.162808
100 0.000123 0.011858 0.181924
101 0.000004 0.032259 0.164047
102 0.000216 0.011114 0.182588
103 0.001579 -0.013860 0.039428
104 0.001975 -0.025404 0.019976
105 -0.001064 -0.013920 0.038668
106 -0.000764 -0.024542 0.017839
107 -0.000109 -0.012738 0.038653
108 -0.000043 -0.024220 0.021283
109 -0.000188 -0.170715 -0.168362
110 0.000028 -0.164473 -0.183249
111 -0.000389 -0.169583 -0.168132
112 -0.000229 -0.164308 -0.182662
113 -0.000500 -0.168964 -0.168904
114 -0.000727 -0.164966 -0.183124
115 -0.000260 0.057362 -0.208480
116 -0.001041 0.079948 -0.204938
117 -0.000088 0.057175 -0.207958
118 -0.000699 0.078228 -0.205943
119 0.000044 0.054995 -0.209706
120 -0.000126 0.079502 -0.204534
121 -0.000091 0.070449 -0.342598
122 -0.000174 0.062464 -0.337439
123 -0.000118 0.071350 -0.337112
124 0.000220 0.063395 -0.334151
125 0.000117 0.069767 -0.350623
126 0.000168 0.061180 -0.348817
127 -0.000020 -0.029349 -0.205173
128 0.000022 -0.030834 -0.207266
129 0.000017 -0.030210 -0.210128
130 -0.000048 -0.031293 -0.209467
131 0.000017 -0.028252 -0.196889
132 -0.000041 -0.029225 -0.195658
133 -0.073153 0.004023 -0.120503
134 0.085478 0.008451 -0.123236
135 -0.021300 0.085671 -0.135821
----------------------------------------
Tot 0.020974 -1.259966 -0.982292
----------------------------------------
Max 0.789745
Res 0.144420 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.789745 constrained
Stress-tensor-Voigt (kbar): -18.85 -17.79 -10.73 0.01 -0.63 0.01
(Free)E + p*V (eV/cell) -118139.4114
Target enthalpy (eV/cell) -118191.6592
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.333 0.925 0.019 0.213 0.332 0.212 0.068 0.036 0.097
0.097 0.063 0.088 0.093 0.090
134 2.329 0.919 0.019 0.214 0.328 0.212 0.069 0.037 0.098
0.098 0.064 0.089 0.094 0.091
135 2.324 0.916 0.020 0.213 0.345 0.219 0.067 0.035 0.088
0.094 0.062 0.089 0.088 0.088
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.661 1.808 -0.013 1.772 1.699 1.598 -0.090 -0.076 -0.057
0.005 0.005 0.003 0.003 0.004
2 6.793 1.846 -0.031 1.668 1.906 1.672 -0.082 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.783 1.850 -0.032 1.615 1.901 1.708 -0.062 -0.139 -0.088
0.006 0.006 0.005 0.007 0.008
4 6.767 1.832 -0.031 1.805 1.689 1.726 -0.115 -0.082 -0.088
0.008 0.008 0.006 0.004 0.006
5 6.770 1.856 -0.033 1.611 1.891 1.702 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.794 1.704 1.730 -0.114 -0.083 -0.090
0.008 0.008 0.006 0.004 0.006
7 6.661 1.812 -0.015 1.772 1.697 1.603 -0.093 -0.077 -0.059
0.005 0.005 0.003 0.003 0.005
8 6.797 1.843 -0.031 1.674 1.911 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.007 0.006
9 6.665 1.814 -0.016 1.773 1.700 1.606 -0.094 -0.078 -0.060
0.005 0.005 0.003 0.003 0.005
10 6.796 1.844 -0.031 1.675 1.909 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.007 0.006
11 6.771 1.856 -0.033 1.612 1.892 1.702 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.773 1.832 -0.031 1.795 1.704 1.730 -0.114 -0.084 -0.090
0.008 0.008 0.006 0.004 0.006
25 6.807 1.862 -0.045 1.805 1.699 1.760 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.799 1.859 -0.041 1.746 1.742 1.767 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.805 1.860 -0.044 1.802 1.702 1.759 -0.111 -0.096 -0.101
0.007 0.007 0.006 0.007 0.006
28 6.801 1.858 -0.042 1.746 1.747 1.767 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.808 1.862 -0.045 1.806 1.699 1.760 -0.112 -0.093 -0.102
0.007 0.007 0.006 0.007 0.007
30 6.799 1.859 -0.041 1.746 1.743 1.767 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.796 1.859 -0.041 1.739 1.774 1.734 -0.099 -0.110 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.821 1.863 -0.047 1.771 1.723 1.788 -0.107 -0.095 -0.109
0.007 0.007 0.006 0.008 0.007
33 6.798 1.859 -0.041 1.735 1.778 1.737 -0.098 -0.110 -0.094
0.006 0.007 0.005 0.007 0.006
34 6.822 1.861 -0.046 1.778 1.716 1.789 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.798 1.859 -0.041 1.735 1.778 1.738 -0.098 -0.110 -0.094
0.006 0.007 0.005 0.007 0.006
36 6.821 1.861 -0.046 1.778 1.716 1.789 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.767 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.767 1.756 1.761 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.779 1.752 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.767 1.755 1.762 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.819 1.856 -0.042 1.758 1.760 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.835 1.855 -0.044 1.775 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.755 1.759 1.766 -0.102 -0.107 -0.103
0.006 0.008 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.042 1.758 1.760 1.767 -0.102 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -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 1.761 -0.096 -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 11.290 0.468 0.251 1.983 1.966 1.966 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.240 0.241 0.191
14 11.213 0.362 0.243 1.968 1.984 1.975 1.978 1.973 0.005
0.003 0.007 0.007 0.006 0.199 0.240 0.265
15 11.278 0.447 0.253 1.982 1.968 1.968 1.983 1.961 0.007
0.009 0.009 0.006 0.005 0.242 0.242 0.197
16 11.208 0.353 0.250 1.968 1.983 1.974 1.977 1.971 0.005
0.003 0.008 0.007 0.006 0.199 0.241 0.264
17 11.287 0.465 0.252 1.983 1.966 1.966 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.240 0.241 0.191
18 11.213 0.363 0.242 1.968 1.984 1.975 1.978 1.973 0.005
0.003 0.007 0.007 0.006 0.199 0.239 0.265
19 11.187 0.356 0.226 1.975 1.980 1.975 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.236 0.230 0.228
20 11.181 0.360 0.279 1.979 1.977 1.965 1.973 1.974 0.004
0.007 0.008 0.009 0.005 0.189 0.220 0.231
21 11.186 0.350 0.229 1.974 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.007 0.236 0.231 0.229
22 11.171 0.361 0.276 1.978 1.978 1.963 1.973 1.976 0.004
0.007 0.008 0.009 0.005 0.192 0.216 0.227
23 11.185 0.350 0.229 1.974 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.006 0.236 0.231 0.228
24 11.172 0.362 0.276 1.978 1.978 1.963 1.973 1.976 0.004
0.007 0.008 0.009 0.005 0.191 0.216 0.227
37 11.172 0.346 0.230 1.978 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
38 11.210 0.404 0.200 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.226
39 11.171 0.345 0.230 1.978 1.979 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
40 11.211 0.404 0.200 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.226
41 11.165 0.343 0.230 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.006 0.006 0.224 0.229 0.228
42 11.218 0.409 0.199 1.978 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.239 0.228 0.228
43 11.211 0.392 0.211 1.976 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.243
44 11.180 0.321 0.250 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
45 11.211 0.392 0.211 1.976 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.243
46 11.180 0.320 0.251 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
47 11.212 0.396 0.208 1.975 1.980 1.976 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.243
48 11.183 0.327 0.246 1.978 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.236 0.235 0.228
61 11.169 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
62 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
63 11.170 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.230 0.230 0.232
64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
67 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.231
69 11.177 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.226
70 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.231
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 319 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (fractional):
0.48430299 0.44102581 0.38909831 2 1 O
0.48444954 0.91097401 0.37911714 2 2 O
0.98452487 0.16479903 0.37897488 2 3 O
0.98442152 0.64522712 0.38272589 2 4 O
0.65184548 0.16350894 0.37939932 2 5 O
0.65016809 0.64609643 0.38199635 2 6 O
0.81964672 0.44240434 0.38958038 2 7 O
0.81826530 0.91154697 0.37807654 2 8 O
0.14918650 0.44228202 0.38917725 2 9 O
0.15040193 0.91089291 0.37824880 2 10 O
0.31675919 0.16341321 0.37930427 2 11 O
0.31851175 0.64601711 0.38192815 2 12 O
0.65304311 0.31521281 0.36433478 3 13 Zn
0.65074673 0.83854701 0.36819310 3 14 Zn
0.98459959 0.31815857 0.36592636 3 15 Zn
0.98430822 0.84152870 0.36704448 3 16 Zn
0.31569077 0.31497427 0.36419156 3 17 Zn
0.31801470 0.83853061 0.36820447 3 18 Zn
0.48441086 0.07798847 0.36816592 3 19 Zn
0.48435089 0.61585923 0.35934727 3 20 Zn
0.15042029 0.07838982 0.36778917 3 21 Zn
0.15009306 0.60712993 0.36052651 3 22 Zn
0.81831586 0.07857888 0.36772614 3 23 Zn
0.81864274 0.60715873 0.36061557 3 24 Zn
0.65123008 0.33618594 0.32412511 2 25 O
0.65100345 0.82868066 0.32484881 2 26 O
0.98439059 0.33886558 0.32536351 2 27 O
0.98440283 0.82715106 0.32420308 2 28 O
0.31751284 0.33616577 0.32403885 2 29 O
0.31772642 0.82867554 0.32485533 2 30 O
0.48443225 0.08321534 0.32292595 2 31 O
0.48444568 0.58323833 0.32027130 2 32 O
0.15012563 0.08383143 0.32270229 2 33 O
0.15217625 0.58244280 0.32122826 2 34 O
0.81859005 0.08394688 0.32267546 2 35 O
0.81647887 0.58249687 0.32132440 2 36 O
0.81815136 0.41272173 0.30871586 3 37 Zn
0.81769630 0.91421550 0.30996712 3 38 Zn
0.15051343 0.41270285 0.30865950 3 39 Zn
0.15105707 0.91420406 0.30991388 3 40 Zn
0.48443657 0.41284445 0.30831385 3 41 Zn
0.48436008 0.91375057 0.30990284 3 42 Zn
0.65109796 0.16225665 0.30869550 3 43 Zn
0.65163078 0.67194130 0.30694428 3 44 Zn
0.31763418 0.16220057 0.30873309 3 45 Zn
0.31713959 0.67195598 0.30698075 3 46 Zn
0.98439831 0.16770467 0.30918478 3 47 Zn
0.98436246 0.66878120 0.30716860 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31982102 0.50959029 0.40264601 1 133 Al
0.64834735 0.50944157 0.40260328 1 134 Al
0.98499515 0.51216659 0.40415579 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 22
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.2319 D
Electric field for dipole correction = 0.000000 0.000000 0.001446 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.6827 -118191.7913 -118191.8106 0.0615 -3.9516
Dipole moment in unit cell = 0.0000 0.0000 -5.9428 D
Electric field for dipole correction = 0.000000 0.000000 0.001643 Ry/Bohr/e
siesta: 2 -118191.8108 -118191.6327 -118191.6520 0.2150 -3.7887
Dipole moment in unit cell = 0.0000 0.0000 -5.3931 D
Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e
siesta: 3 -118191.6730 -118191.7611 -118191.7804 0.0177 -3.9165
Dipole moment in unit cell = 0.0000 0.0000 -5.3887 D
Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e
siesta: 4 -118191.6729 -118191.7611 -118191.7805 0.0177 -3.9174
Dipole moment in unit cell = 0.0000 0.0000 -5.2738 D
Electric field for dipole correction = 0.000000 0.000000 0.001458 Ry/Bohr/e
siesta: 5 -118191.6736 -118191.6925 -118191.7119 0.0044 -3.9304
Dipole moment in unit cell = 0.0000 0.0000 -5.2579 D
Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 6 -118191.6734 -118191.6880 -118191.7073 0.0083 -3.9349
Dipole moment in unit cell = 0.0000 0.0000 -5.3360 D
Electric field for dipole correction = 0.000000 0.000000 0.001475 Ry/Bohr/e
siesta: 7 -118191.6720 -118191.6723 -118191.6916 0.0022 -3.9259
Dipole moment in unit cell = 0.0000 0.0000 -5.3281 D
Electric field for dipole correction = 0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: 8 -118191.6719 -118191.6722 -118191.6915 0.0013 -3.9272
Dipole moment in unit cell = 0.0000 0.0000 -5.3233 D
Electric field for dipole correction = 0.000000 0.000000 0.001471 Ry/Bohr/e
siesta: 9 -118191.6720 -118191.6711 -118191.6904 0.0006 -3.9277
Dipole moment in unit cell = 0.0000 0.0000 -5.3182 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 10 -118191.6719 -118191.6712 -118191.6906 0.0005 -3.9287
Dipole moment in unit cell = 0.0000 0.0000 -5.3178 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 11 -118191.6720 -118191.6713 -118191.6907 0.0004 -3.9287
Dipole moment in unit cell = 0.0000 0.0000 -5.3241 D
Electric field for dipole correction = 0.000000 0.000000 0.001472 Ry/Bohr/e
siesta: E_KS(eV) = -118191.6716
siesta: Atomic forces (eV/Ang):
1 -0.012311 -0.011454 -0.137533
2 -0.015238 -0.118083 0.068242
3 -0.025274 -0.337661 0.178187
4 0.002223 0.164823 -0.014392
5 -0.080580 0.043243 0.073492
6 0.018477 -0.093447 0.158242
7 -0.240662 0.027962 -0.025389
8 -0.157479 -0.107567 0.156851
9 0.233361 0.014130 -0.060885
10 0.159209 -0.022625 0.126293
11 0.106432 0.046520 0.081152
12 -0.024187 -0.090387 0.161823
13 -0.172693 -0.041490 0.085817
14 0.078818 0.023106 0.041789
15 -0.014623 0.442981 -0.059139
16 0.011612 -0.324196 0.268892
17 0.168677 -0.047844 0.081098
18 -0.073180 0.026067 0.044962
19 0.001050 0.102821 -0.043237
20 0.009501 -0.153111 0.015086
21 0.057639 -0.018948 0.010929
22 0.001519 -0.068879 0.064275
23 -0.059335 0.040198 0.033584
24 0.002948 -0.081385 0.094860
25 -0.050688 -0.053506 0.001269
26 -0.032166 -0.103729 -0.040025
27 -0.001674 -0.085517 -0.058720
28 0.000749 -0.019232 -0.037330
29 0.050060 -0.045889 0.000036
30 0.029269 -0.090655 -0.033542
31 -0.003813 -0.034655 0.141709
32 -0.003776 0.074336 0.081833
33 0.025163 -0.002289 0.115954
34 -0.066336 0.056494 -0.074168
35 -0.023096 -0.000362 0.114452
36 0.070437 0.055685 -0.093124
37 -0.045890 0.031465 -0.064043
38 0.024605 0.040801 0.002443
39 0.048619 0.027438 -0.063422
40 -0.023864 0.040272 0.004394
41 0.000258 -0.045172 0.039178
42 0.000741 0.061884 0.030711
43 -0.013145 -0.026741 0.029371
44 -0.007743 -0.083487 -0.048368
45 0.009764 -0.035342 0.024612
46 0.008008 -0.095420 -0.050229
47 0.000903 -0.099613 -0.042488
48 -0.008117 0.209704 -0.065657
49 0.013044 0.027798 0.388159
50 -0.023418 -0.149026 0.494086
51 -0.016529 0.023958 0.366147
52 0.021914 -0.143606 0.486161
53 0.003785 0.017394 0.187833
54 0.002686 -0.147340 0.506602
55 -0.014253 0.199041 0.527200
56 0.016033 -0.047895 0.064024
57 -0.003597 0.254062 0.543741
58 -0.005975 -0.098896 0.048611
59 0.011288 0.196189 0.526654
60 -0.013474 -0.049820 0.028823
61 0.008462 0.000596 0.065180
62 -0.004157 0.030098 -0.187514
63 0.002992 0.012235 0.027137
64 -0.002280 0.039494 -0.171741
65 -0.002778 0.000572 0.064064
66 0.013682 0.034756 -0.183506
67 -0.008893 -0.225320 -0.304032
68 -0.015919 0.179151 -0.229927
69 0.003285 -0.234048 -0.323121
70 -0.000081 0.184634 -0.187841
71 0.009167 -0.223283 -0.305487
72 0.018752 0.192677 -0.232161
73 0.000057 0.011199 -0.011791
74 -0.003097 -0.005732 0.106209
75 0.002114 0.010226 -0.003404
76 0.004765 -0.005703 0.114528
77 0.002282 0.010303 -0.012702
78 0.003238 -0.008109 0.100515
79 0.001614 0.049967 0.104339
80 0.003127 -0.039699 0.056755
81 0.000133 0.051850 0.091839
82 -0.000002 -0.041209 0.055519
83 0.000974 0.048606 0.107221
84 -0.001628 -0.042458 0.063191
85 0.000516 -0.002270 0.073899
86 0.001665 0.078888 0.023568
87 -0.004039 0.000710 0.077087
88 -0.005425 0.078910 0.027145
89 0.001399 -0.006346 0.076838
90 0.000769 0.079001 0.027479
91 -0.002156 -0.033309 -0.161931
92 -0.000773 -0.003098 -0.124337
93 0.003696 -0.034856 -0.167620
94 0.001581 -0.004109 -0.123991
95 -0.002470 -0.036020 -0.171823
96 -0.001346 0.000445 -0.123728
97 0.000745 0.033055 0.163396
98 0.001439 0.010622 0.181409
99 -0.000259 0.033461 0.162863
100 0.000072 0.011373 0.181224
101 0.000076 0.032703 0.164084
102 0.000099 0.010669 0.182180
103 0.001526 -0.014189 0.039690
104 0.001877 -0.025000 0.019308
105 -0.001020 -0.014199 0.039049
106 -0.000723 -0.024214 0.017127
107 -0.000090 -0.013095 0.038811
108 0.000014 -0.023806 0.020560
109 -0.000218 -0.171243 -0.168181
110 -0.000010 -0.164044 -0.183172
111 -0.000374 -0.170134 -0.168070
112 -0.000296 -0.163935 -0.182409
113 -0.000483 -0.169494 -0.168866
114 -0.000621 -0.164573 -0.182911
115 -0.000228 0.057297 -0.208519
116 -0.001012 0.080107 -0.204532
117 -0.000048 0.057072 -0.208043
118 -0.000688 0.078451 -0.205657
119 -0.000034 0.054883 -0.209750
120 -0.000167 0.079715 -0.204212
121 -0.000068 0.070457 -0.343004
122 -0.000165 0.062285 -0.337959
123 -0.000123 0.071337 -0.337535
124 0.000191 0.063237 -0.334657
125 0.000100 0.069779 -0.351058
126 0.000186 0.061035 -0.349345
127 -0.000019 -0.029274 -0.204586
128 0.000024 -0.030752 -0.206697
129 0.000019 -0.030135 -0.209543
130 -0.000051 -0.031212 -0.208897
131 0.000015 -0.028179 -0.196304
132 -0.000038 -0.029145 -0.195087
133 -0.149835 0.084832 -0.063889
134 0.165522 0.090496 -0.064953
135 -0.013484 0.047442 -0.072837
----------------------------------------
Tot -0.013248 -0.714465 -0.837226
----------------------------------------
Max 0.543741
Res 0.125950 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.442981 constrained
Stress-tensor-Voigt (kbar): -19.10 -17.91 -10.71 0.01 -0.63 -0.00
(Free)E + p*V (eV/cell) -118139.0602
Target enthalpy (eV/cell) -118191.6909
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.332 0.919 0.019 0.214 0.331 0.212 0.069 0.037 0.096
0.097 0.064 0.089 0.093 0.090
134 2.327 0.912 0.020 0.214 0.327 0.212 0.070 0.037 0.097
0.098 0.064 0.090 0.094 0.091
135 2.337 0.932 0.019 0.213 0.348 0.221 0.066 0.035 0.086
0.092 0.061 0.089 0.087 0.087
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.667 1.809 -0.015 1.775 1.701 1.604 -0.091 -0.076 -0.059
0.005 0.005 0.003 0.003 0.004
2 6.793 1.845 -0.031 1.670 1.908 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.778 1.851 -0.032 1.613 1.899 1.706 -0.063 -0.139 -0.087
0.006 0.006 0.005 0.007 0.007
4 6.768 1.834 -0.031 1.805 1.690 1.725 -0.115 -0.082 -0.088
0.008 0.008 0.006 0.004 0.006
5 6.770 1.856 -0.033 1.610 1.891 1.703 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.769 1.832 -0.031 1.791 1.701 1.730 -0.113 -0.083 -0.089
0.008 0.008 0.005 0.004 0.006
7 6.661 1.813 -0.015 1.773 1.697 1.602 -0.093 -0.077 -0.059
0.005 0.005 0.003 0.003 0.005
8 6.799 1.843 -0.031 1.674 1.913 1.670 -0.083 -0.146 -0.071
0.007 0.006 0.004 0.007 0.006
9 6.665 1.815 -0.017 1.774 1.700 1.604 -0.094 -0.078 -0.060
0.005 0.005 0.003 0.003 0.005
10 6.798 1.843 -0.031 1.675 1.911 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.007 0.006
11 6.771 1.856 -0.033 1.611 1.892 1.703 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.770 1.832 -0.031 1.792 1.701 1.729 -0.113 -0.083 -0.089
0.008 0.008 0.005 0.004 0.006
25 6.806 1.861 -0.045 1.806 1.699 1.759 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.799 1.859 -0.041 1.746 1.744 1.766 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.805 1.860 -0.044 1.803 1.702 1.759 -0.111 -0.095 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.805 1.858 -0.042 1.747 1.750 1.768 -0.100 -0.106 -0.105
0.006 0.007 0.006 0.008 0.007
29 6.807 1.861 -0.045 1.806 1.700 1.760 -0.112 -0.094 -0.102
0.007 0.007 0.006 0.007 0.007
30 6.799 1.859 -0.041 1.745 1.745 1.766 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
31 6.799 1.859 -0.041 1.740 1.776 1.735 -0.099 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.822 1.863 -0.047 1.773 1.720 1.789 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.800 1.859 -0.041 1.736 1.780 1.739 -0.098 -0.111 -0.095
0.006 0.007 0.005 0.007 0.006
34 6.822 1.861 -0.046 1.778 1.718 1.787 -0.108 -0.094 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.801 1.859 -0.041 1.736 1.780 1.739 -0.098 -0.111 -0.095
0.006 0.007 0.005 0.007 0.006
36 6.821 1.861 -0.046 1.778 1.717 1.787 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.008 0.007
49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.766 1.757 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.767 1.757 1.761 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.834 1.854 -0.043 1.780 1.752 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.767 1.756 1.762 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.819 1.856 -0.042 1.758 1.761 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.835 1.855 -0.044 1.776 1.760 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.756 1.758 1.766 -0.102 -0.107 -0.103
0.006 0.008 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.776 1.758 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.042 1.758 1.761 1.767 -0.103 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.289 0.465 0.252 1.982 1.966 1.966 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.240 0.242 0.191
14 11.210 0.361 0.242 1.968 1.984 1.974 1.978 1.972 0.005
0.003 0.007 0.007 0.006 0.198 0.240 0.264
15 11.279 0.448 0.251 1.982 1.969 1.968 1.983 1.962 0.007
0.009 0.009 0.006 0.005 0.242 0.242 0.197
16 11.208 0.356 0.248 1.968 1.983 1.975 1.977 1.970 0.005
0.003 0.007 0.007 0.006 0.198 0.240 0.263
17 11.287 0.463 0.253 1.982 1.966 1.966 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.240 0.242 0.192
18 11.210 0.361 0.242 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.007 0.007 0.006 0.199 0.240 0.264
19 11.188 0.357 0.226 1.975 1.980 1.975 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.236 0.230 0.228
20 11.179 0.361 0.279 1.979 1.977 1.964 1.973 1.975 0.004
0.007 0.008 0.009 0.005 0.189 0.219 0.230
21 11.186 0.350 0.229 1.974 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.006 0.237 0.231 0.229
22 11.173 0.364 0.274 1.978 1.978 1.964 1.973 1.976 0.004
0.007 0.008 0.008 0.005 0.192 0.216 0.226
23 11.186 0.349 0.229 1.975 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.006 0.237 0.232 0.229
24 11.174 0.365 0.274 1.978 1.978 1.964 1.973 1.976 0.004
0.007 0.008 0.008 0.005 0.192 0.216 0.226
37 11.171 0.344 0.231 1.978 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.226 0.229 0.229
38 11.208 0.401 0.201 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.226
39 11.170 0.342 0.232 1.978 1.980 1.973 1.978 1.976 0.005
0.005 0.006 0.006 0.005 0.226 0.229 0.229
40 11.208 0.401 0.201 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.226
41 11.164 0.339 0.232 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.006 0.006 0.224 0.229 0.228
42 11.214 0.404 0.201 1.978 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.238 0.228 0.228
43 11.208 0.390 0.212 1.976 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.243
44 11.180 0.322 0.250 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
45 11.208 0.389 0.212 1.976 1.980 1.975 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.229 0.243
46 11.179 0.320 0.250 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
47 11.211 0.395 0.208 1.975 1.980 1.976 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.242
48 11.180 0.325 0.247 1.978 1.979 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
61 11.169 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
62 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
63 11.170 0.330 0.237 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.169 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.164 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
67 11.173 0.339 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.177 0.343 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.233 0.226
70 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.179 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.170 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0193
* Maximum dynamic memory allocated = 320 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (fractional):
0.48415267 0.44115104 0.38898463 2 1 O
0.48439684 0.91064022 0.37948069 2 2 O
0.98434807 0.16196956 0.37928916 2 3 O
0.98439080 0.64669202 0.38283158 2 4 O
0.65157318 0.16356607 0.37972028 2 5 O
0.65044235 0.64546677 0.38211508 2 6 O
0.81850069 0.44283016 0.38968426 2 7 O
0.81758495 0.90998849 0.37866980 2 8 O
0.15028789 0.44273408 0.38923357 2 9 O
0.15108151 0.90985786 0.37879424 2 10 O
0.31721492 0.16347865 0.37962476 2 11 O
0.31832403 0.64532581 0.38206044 2 12 O
0.65158273 0.31448872 0.36444062 3 13 Zn
0.65091439 0.83854287 0.36826822 3 14 Zn
0.98445273 0.31907233 0.36576505 3 15 Zn
0.98443622 0.83852895 0.36774032 3 16 Zn
0.31723825 0.31416559 0.36426942 3 17 Zn
0.31777869 0.83854850 0.36827583 3 18 Zn
0.48441650 0.07835173 0.36846201 3 19 Zn
0.48441861 0.61737017 0.35940878 3 20 Zn
0.15087241 0.07815091 0.36816615 3 21 Zn
0.15022572 0.60823592 0.36044704 3 22 Zn
0.81783601 0.07836007 0.36814720 3 23 Zn
0.81858004 0.60823076 0.36060521 3 24 Zn
0.65097693 0.33575626 0.32420117 2 25 O
0.65082732 0.82786608 0.32487592 2 26 O
0.98436573 0.33809566 0.32517853 2 27 O
0.98441219 0.82748114 0.32432507 2 28 O
0.31777402 0.33578844 0.32413004 2 29 O
0.31788379 0.82791811 0.32488573 2 30 O
0.48440076 0.08336774 0.32337903 2 31 O
0.48445956 0.58418786 0.32029897 2 32 O
0.15028876 0.08389940 0.32306975 2 33 O
0.15145733 0.58319676 0.32128063 2 34 O
0.81843871 0.08404304 0.32303762 2 35 O
0.81722196 0.58323577 0.32132048 2 36 O
0.81769082 0.41303450 0.30862097 3 37 Zn
0.81758258 0.91473325 0.30993424 3 38 Zn
0.15097250 0.41298347 0.30855763 3 39 Zn
0.15117296 0.91469898 0.30988296 3 40 Zn
0.48445960 0.41292771 0.30843666 3 41 Zn
0.48434803 0.91449251 0.30992096 3 42 Zn
0.65100809 0.16205902 0.30875953 3 43 Zn
0.65146180 0.67180571 0.30685972 3 44 Zn
0.31768575 0.16193497 0.30878717 3 45 Zn
0.31726412 0.67173538 0.30688090 3 46 Zn
0.98440484 0.16683897 0.30913985 3 47 Zn
0.98428727 0.67086206 0.30694217 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31786830 0.51081458 0.40267391 1 133 Al
0.65047753 0.51070679 0.40261791 1 134 Al
0.98496273 0.51218777 0.40397301 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.6272 D
Electric field for dipole correction = 0.000000 0.000000 0.001555 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7250 -118191.4486 -118191.4680 0.0335 -3.8676
Dipole moment in unit cell = 0.0000 0.0000 -4.5863 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 2 -118191.8745 -118191.6653 -118191.6846 0.0732 -4.0778
Dipole moment in unit cell = 0.0000 0.0000 -5.2670 D
Electric field for dipole correction = 0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 3 -118191.7148 -118191.5436 -118191.5630 0.0224 -3.9402
Dipole moment in unit cell = 0.0000 0.0000 -5.2984 D
Electric field for dipole correction = 0.000000 0.000000 0.001464 Ry/Bohr/e
siesta: 4 -118191.7133 -118191.5456 -118191.5649 0.0222 -3.9343
Dipole moment in unit cell = 0.0000 0.0000 -5.7156 D
Electric field for dipole correction = 0.000000 0.000000 0.001580 Ry/Bohr/e
siesta: 5 -118191.7084 -118191.6624 -118191.6818 0.0075 -3.8611
Dipole moment in unit cell = 0.0000 0.0000 -5.5331 D
Electric field for dipole correction = 0.000000 0.000000 0.001529 Ry/Bohr/e
siesta: 6 -118191.7065 -118191.6826 -118191.7020 0.0035 -3.8884
Dipole moment in unit cell = 0.0000 0.0000 -5.4379 D
Electric field for dipole correction = 0.000000 0.000000 0.001503 Ry/Bohr/e
siesta: 7 -118191.7073 -118191.6947 -118191.7140 0.0023 -3.9038
Dipole moment in unit cell = 0.0000 0.0000 -5.5148 D
Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e
siesta: 8 -118191.7061 -118191.7013 -118191.7207 0.0008 -3.8921
Dipole moment in unit cell = 0.0000 0.0000 -5.5266 D
Electric field for dipole correction = 0.000000 0.000000 0.001528 Ry/Bohr/e
siesta: 9 -118191.7061 -118191.7018 -118191.7211 0.0007 -3.8903
Dipole moment in unit cell = 0.0000 0.0000 -5.5130 D
Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e
siesta: 10 -118191.7061 -118191.7040 -118191.7233 0.0005 -3.8926
Dipole moment in unit cell = 0.0000 0.0000 -5.5140 D
Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7040
siesta: Atomic forces (eV/Ang):
1 0.017358 0.112674 -0.021357
2 -0.007931 -0.102752 0.016973
3 0.006836 0.563672 -0.011945
4 0.019930 -0.002021 -0.030790
5 -0.050578 -0.005530 0.122500
6 0.009667 0.145140 0.049067
7 0.005146 0.008181 -0.074410
8 0.095940 0.032732 0.028525
9 -0.007508 -0.006979 -0.102182
10 -0.073058 0.041791 0.025075
11 0.041216 -0.010662 0.136556
12 -0.025799 0.159490 0.040233
13 -0.111435 -0.015550 0.120079
14 -0.072391 0.038090 0.018803
15 0.005310 -0.399197 0.215217
16 -0.012113 -0.015641 0.132438
17 0.098884 -0.021355 0.104484
18 0.073367 0.038369 0.027231
19 0.005205 -0.084717 0.035677
20 -0.006448 -0.363631 0.022343
21 0.039567 -0.130859 -0.056680
22 -0.025744 -0.168825 0.070902
23 -0.045376 -0.151324 -0.061283
24 0.025851 -0.178394 0.018629
25 -0.009566 -0.010379 -0.026823
26 -0.020416 0.049073 -0.041040
27 0.002558 -0.017491 -0.057658
28 0.001120 0.109404 0.062836
29 0.007616 -0.005894 -0.053743
30 0.017495 0.039478 -0.040466
31 0.000902 -0.024664 0.064461
32 -0.007979 -0.045665 0.101182
33 0.042308 -0.009167 0.062149
34 -0.036969 -0.004203 -0.184887
35 -0.045461 -0.011616 0.065028
36 0.035051 0.006172 -0.117502
37 0.035988 0.011001 0.040842
38 0.024677 0.006427 0.093146
39 -0.028918 0.007897 0.051914
40 -0.025706 0.001811 0.092601
41 -0.008692 -0.000722 0.076691
42 0.003309 -0.042091 0.095072
43 0.013576 -0.014613 0.065620
44 0.053582 -0.071603 -0.004314
45 -0.003118 0.003309 0.019173
46 -0.042396 -0.054745 0.019306
47 -0.002537 -0.204120 0.041297
48 0.004121 -0.050836 0.099404
49 0.009124 0.031641 0.348787
50 -0.020655 -0.140154 0.490537
51 -0.011580 0.029658 0.328138
52 0.019725 -0.134449 0.482997
53 0.002651 0.020369 0.234208
54 0.002038 -0.129871 0.520077
55 -0.015413 0.183882 0.554107
56 0.021285 -0.049204 0.005145
57 -0.002513 0.234951 0.539717
58 -0.003838 -0.091597 -0.069083
59 0.011237 0.181563 0.553071
60 -0.020581 -0.052058 -0.033301
61 0.004131 0.004541 0.054767
62 -0.010941 0.029365 -0.187771
63 0.004135 0.015157 0.015610
64 -0.000193 0.032489 -0.169753
65 0.000347 0.003979 0.052466
66 0.018163 0.035072 -0.186390
67 0.003110 -0.221249 -0.300298
68 -0.012303 0.173675 -0.227671
69 0.001345 -0.232477 -0.315681
70 -0.000286 0.189939 -0.203384
71 -0.000798 -0.219191 -0.300777
72 0.015396 0.185344 -0.229328
73 0.000769 0.010925 -0.010655
74 -0.000846 -0.005620 0.106630
75 0.001899 0.009937 -0.003696
76 0.004398 -0.004772 0.110607
77 0.001811 0.010091 -0.011300
78 0.001369 -0.008102 0.101819
79 -0.000208 0.048829 0.103874
80 0.002423 -0.038824 0.058764
81 0.000472 0.051146 0.095393
82 0.000125 -0.040438 0.058465
83 0.002440 0.047495 0.105942
84 -0.001058 -0.041250 0.064644
85 0.000388 -0.002695 0.072450
86 0.001353 0.077882 0.021789
87 -0.003236 0.001404 0.076538
88 -0.003727 0.077471 0.027291
89 0.000728 -0.005448 0.076593
90 -0.000614 0.077602 0.028140
91 -0.000806 -0.033236 -0.162803
92 -0.000346 -0.002833 -0.125665
93 0.002086 -0.034595 -0.168104
94 0.000944 -0.003837 -0.125206
95 -0.002211 -0.035028 -0.170376
96 -0.001137 0.001005 -0.124431
97 0.000498 0.032845 0.163483
98 0.001039 0.010903 0.181412
99 -0.000200 0.033490 0.163555
100 0.000153 0.011624 0.181626
101 0.000246 0.032439 0.164078
102 0.000444 0.010932 0.182054
103 0.001875 -0.014250 0.039884
104 0.002060 -0.025031 0.019779
105 -0.001078 -0.014310 0.038612
106 -0.000779 -0.024320 0.017419
107 -0.000389 -0.013104 0.039138
108 -0.000114 -0.023827 0.021113
109 -0.000176 -0.171005 -0.168237
110 0.000042 -0.164163 -0.182925
111 -0.000142 -0.169873 -0.168275
112 -0.000114 -0.163808 -0.182518
113 -0.000757 -0.169258 -0.169048
114 -0.000849 -0.164481 -0.182959
115 -0.000274 0.057366 -0.208859
116 -0.001052 0.079847 -0.204827
117 -0.000282 0.057097 -0.207997
118 -0.000809 0.078095 -0.205768
119 0.000252 0.054913 -0.209761
120 -0.000009 0.079378 -0.204378
121 -0.000086 0.070446 -0.342618
122 -0.000183 0.062455 -0.337550
123 -0.000035 0.071361 -0.337060
124 0.000253 0.063385 -0.334240
125 0.000023 0.069801 -0.350564
126 0.000129 0.061172 -0.348902
127 -0.000020 -0.029354 -0.205099
128 0.000022 -0.030809 -0.207207
129 0.000026 -0.030203 -0.210047
130 -0.000043 -0.031258 -0.209407
131 0.000008 -0.028244 -0.196807
132 -0.000045 -0.029189 -0.195599
133 0.168871 -0.181618 -0.019251
134 -0.196265 -0.180465 -0.006593
135 0.004564 0.081256 -0.006363
----------------------------------------
Tot 0.013851 -1.251812 -0.877438
----------------------------------------
Max 0.563672
Res 0.125452 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.563672 constrained
Stress-tensor-Voigt (kbar): -18.73 -17.38 -10.57 0.00 -0.72 0.00
(Free)E + p*V (eV/cell) -118140.2401
Target enthalpy (eV/cell) -118191.7233
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.318 0.907 0.020 0.212 0.331 0.213 0.068 0.037 0.096
0.098 0.063 0.089 0.093 0.090
134 2.314 0.901 0.020 0.213 0.327 0.212 0.069 0.037 0.097
0.099 0.064 0.089 0.094 0.092
135 2.344 0.938 0.019 0.213 0.345 0.220 0.067 0.036 0.088
0.093 0.062 0.089 0.088 0.086
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.656 1.808 -0.012 1.771 1.696 1.594 -0.090 -0.075 -0.056
0.005 0.005 0.003 0.003 0.004
2 6.789 1.846 -0.031 1.668 1.903 1.670 -0.083 -0.144 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.772 1.853 -0.032 1.612 1.899 1.700 -0.066 -0.139 -0.084
0.006 0.006 0.004 0.007 0.007
4 6.767 1.833 -0.031 1.798 1.694 1.729 -0.114 -0.082 -0.089
0.008 0.008 0.006 0.004 0.006
5 6.771 1.856 -0.033 1.612 1.889 1.703 -0.064 -0.137 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.778 1.833 -0.032 1.802 1.704 1.731 -0.116 -0.084 -0.090
0.008 0.008 0.006 0.004 0.006
7 6.664 1.813 -0.016 1.773 1.698 1.606 -0.094 -0.077 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.795 1.844 -0.031 1.675 1.909 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.667 1.815 -0.017 1.774 1.701 1.607 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
10 6.795 1.845 -0.031 1.675 1.908 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.772 1.856 -0.033 1.612 1.890 1.703 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.778 1.833 -0.032 1.803 1.704 1.730 -0.116 -0.084 -0.090
0.008 0.008 0.006 0.004 0.006
25 6.806 1.861 -0.045 1.804 1.699 1.759 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.744 1.742 1.767 -0.098 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
27 6.803 1.861 -0.044 1.802 1.698 1.759 -0.110 -0.095 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.800 1.858 -0.041 1.744 1.748 1.766 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.807 1.862 -0.045 1.804 1.700 1.760 -0.112 -0.094 -0.102
0.007 0.007 0.006 0.007 0.006
30 6.796 1.859 -0.041 1.744 1.742 1.767 -0.098 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.797 1.860 -0.041 1.741 1.771 1.736 -0.099 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.822 1.863 -0.047 1.774 1.721 1.788 -0.108 -0.095 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.798 1.859 -0.041 1.736 1.775 1.738 -0.098 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.820 1.861 -0.046 1.777 1.714 1.789 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.798 1.859 -0.041 1.736 1.776 1.737 -0.098 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
36 6.818 1.861 -0.046 1.777 1.714 1.788 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.767 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.831 1.854 -0.043 1.778 1.750 1.774 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.767 1.756 1.761 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
53 6.833 1.854 -0.043 1.779 1.752 1.774 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.767 1.755 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.819 1.856 -0.042 1.758 1.760 1.767 -0.102 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.856 -0.042 1.756 1.758 1.766 -0.102 -0.107 -0.103
0.006 0.008 0.006 0.008 0.007
58 6.836 1.855 -0.045 1.777 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.042 1.758 1.760 1.766 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -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 1.761 -0.096 -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 11.289 0.465 0.252 1.983 1.966 1.966 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.240 0.241 0.192
14 11.214 0.361 0.245 1.968 1.983 1.974 1.978 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.241 0.266
15 11.292 0.475 0.239 1.982 1.970 1.967 1.983 1.964 0.006
0.009 0.009 0.006 0.005 0.242 0.241 0.193
16 11.213 0.364 0.242 1.968 1.983 1.974 1.978 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.264
17 11.286 0.462 0.253 1.983 1.966 1.966 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.241 0.192
18 11.215 0.362 0.244 1.968 1.983 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.241 0.266
19 11.188 0.355 0.227 1.975 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.229
20 11.179 0.362 0.277 1.979 1.977 1.964 1.973 1.975 0.004
0.007 0.008 0.009 0.005 0.190 0.220 0.229
21 11.186 0.352 0.228 1.974 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.007 0.236 0.231 0.229
22 11.173 0.363 0.275 1.978 1.978 1.964 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.192 0.216 0.226
23 11.186 0.352 0.228 1.974 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.007 0.236 0.231 0.229
24 11.174 0.364 0.275 1.978 1.978 1.964 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.191 0.216 0.226
37 11.174 0.350 0.228 1.978 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.226 0.229 0.229
38 11.213 0.407 0.199 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.227
39 11.173 0.349 0.228 1.978 1.980 1.972 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
40 11.213 0.407 0.199 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.227 0.227
41 11.167 0.345 0.230 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.006 0.006 0.224 0.228 0.228
42 11.218 0.411 0.198 1.978 1.979 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.238 0.227 0.228
43 11.211 0.394 0.210 1.976 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.243
44 11.178 0.318 0.252 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.228
45 11.211 0.393 0.210 1.976 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.243
46 11.178 0.317 0.252 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.228
47 11.211 0.397 0.207 1.975 1.980 1.976 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.242
48 11.179 0.321 0.249 1.978 1.978 1.972 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.228
61 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
63 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
67 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.231
69 11.177 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.226
70 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.231
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 322 MB
siesta: ==============================
Begin CG move = 23
==============================
outcoor: Atomic coordinates (fractional):
0.48418967 0.44112022 0.38901261 2 1 O
0.48440981 0.91072238 0.37939121 2 2 O
0.98439158 0.16266596 0.37921181 2 3 O
0.98439836 0.64633147 0.38280557 2 4 O
0.65164020 0.16355201 0.37964128 2 5 O
0.65037485 0.64562175 0.38208586 2 6 O
0.81878275 0.44272536 0.38965869 2 7 O
0.81775240 0.91037207 0.37852378 2 8 O
0.15001681 0.44262282 0.38921971 2 9 O
0.15091425 0.91011261 0.37865999 2 10 O
0.31710275 0.16346254 0.37954588 2 11 O
0.31837023 0.64549596 0.38202788 2 12 O
0.65194217 0.31466694 0.36441457 3 13 Zn
0.65087313 0.83854389 0.36824973 3 14 Zn
0.98448887 0.31884743 0.36580475 3 15 Zn
0.98440472 0.83926726 0.36756906 3 16 Zn
0.31685737 0.31436463 0.36425026 3 17 Zn
0.31783678 0.83854409 0.36825826 3 18 Zn
0.48441511 0.07826232 0.36838913 3 19 Zn
0.48440194 0.61699829 0.35939364 3 20 Zn
0.15076114 0.07820971 0.36807336 3 21 Zn
0.15019307 0.60796371 0.36046660 3 22 Zn
0.81795411 0.07841393 0.36804357 3 23 Zn
0.81859547 0.60796691 0.36060776 3 24 Zn
0.65103923 0.33586202 0.32418245 2 25 O
0.65087067 0.82806657 0.32486925 2 26 O
0.98437185 0.33828516 0.32522406 2 27 O
0.98440988 0.82739990 0.32429505 2 28 O
0.31770974 0.33588131 0.32410760 2 29 O
0.31784505 0.82810453 0.32487825 2 30 O
0.48440851 0.08333023 0.32326752 2 31 O
0.48445614 0.58395416 0.32029216 2 32 O
0.15024861 0.08388267 0.32297931 2 33 O
0.15163428 0.58301119 0.32126774 2 34 O
0.81847596 0.08401937 0.32294848 2 35 O
0.81703906 0.58305391 0.32132145 2 36 O
0.81780417 0.41295752 0.30864432 3 37 Zn
0.81761057 0.91460582 0.30994234 3 38 Zn
0.15085951 0.41291441 0.30858271 3 39 Zn
0.15114444 0.91457717 0.30989057 3 40 Zn
0.48445393 0.41290722 0.30840643 3 41 Zn
0.48435099 0.91430990 0.30991650 3 42 Zn
0.65103021 0.16210766 0.30874377 3 43 Zn
0.65150339 0.67183908 0.30688053 3 44 Zn
0.31767306 0.16200034 0.30877386 3 45 Zn
0.31723347 0.67178968 0.30690548 3 46 Zn
0.98440324 0.16705204 0.30915091 3 47 Zn
0.98430578 0.67034991 0.30699790 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31834891 0.51051325 0.40266704 1 133 Al
0.64995324 0.51039539 0.40261431 1 134 Al
0.98497071 0.51218256 0.40401799 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.4203 D
Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7122 -118191.7671 -118191.7865 0.0261 -3.9105
Dipole moment in unit cell = 0.0000 0.0000 -5.7892 D
Electric field for dipole correction = 0.000000 0.000000 0.001600 Ry/Bohr/e
siesta: 2 -118191.7188 -118191.7049 -118191.7243 0.0194 -3.8406
Dipole moment in unit cell = 0.0000 0.0000 -5.5630 D
Electric field for dipole correction = 0.000000 0.000000 0.001538 Ry/Bohr/e
siesta: 3 -118191.7106 -118191.7428 -118191.7621 0.0154 -3.8833
Dipole moment in unit cell = 0.0000 0.0000 -5.5026 D
Electric field for dipole correction = 0.000000 0.000000 0.001521 Ry/Bohr/e
siesta: 4 -118191.7109 -118191.7237 -118191.7431 0.0065 -3.8936
Dipole moment in unit cell = 0.0000 0.0000 -5.4191 D
Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e
siesta: 5 -118191.7113 -118191.7148 -118191.7342 0.0021 -3.9086
Dipole moment in unit cell = 0.0000 0.0000 -5.4865 D
Electric field for dipole correction = 0.000000 0.000000 0.001516 Ry/Bohr/e
siesta: 6 -118191.7105 -118191.7106 -118191.7300 0.0006 -3.8982
Dipole moment in unit cell = 0.0000 0.0000 -5.4885 D
Electric field for dipole correction = 0.000000 0.000000 0.001517 Ry/Bohr/e
siesta: 7 -118191.7104 -118191.7105 -118191.7299 0.0006 -3.8979
Dipole moment in unit cell = 0.0000 0.0000 -5.4684 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 8 -118191.7106 -118191.7103 -118191.7297 0.0002 -3.9009
Dipole moment in unit cell = 0.0000 0.0000 -5.4679 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7103
siesta: Atomic forces (eV/Ang):
1 0.011997 0.082490 -0.048175
2 -0.009839 -0.106237 0.029673
3 -0.000553 0.359567 0.027200
4 0.016493 0.034398 -0.028338
5 -0.058550 0.006286 0.112449
6 0.012411 0.084495 0.077215
7 -0.058171 0.015609 -0.061683
8 0.035161 -0.000216 0.054702
9 0.053794 -0.002046 -0.094405
10 -0.017475 0.025855 0.042806
11 0.058399 0.003372 0.124565
12 -0.026399 0.097583 0.070964
13 -0.131779 -0.020501 0.110665
14 -0.037137 0.033675 0.024049
15 0.001067 -0.210465 0.155634
16 -0.007426 -0.141542 0.181657
17 0.121358 -0.028365 0.096668
18 0.037141 0.035821 0.032648
19 0.006344 -0.030916 0.008549
20 -0.002574 -0.322120 0.020946
21 0.045051 -0.104400 -0.049643
22 -0.018970 -0.153964 0.068113
23 -0.051040 -0.108222 -0.049291
24 0.017063 -0.165175 0.040496
25 -0.020000 -0.020006 -0.018602
26 -0.022534 0.010496 -0.041727
27 0.001512 -0.033904 -0.060134
28 0.001213 0.078055 0.039078
29 0.018362 -0.015421 -0.039650
30 0.019747 0.006297 -0.039422
31 -0.000160 -0.026193 0.085909
32 -0.006689 -0.016206 0.096813
33 0.039577 -0.006571 0.073596
34 -0.043787 0.011224 -0.158462
35 -0.042147 -0.007779 0.074774
36 0.043192 0.018816 -0.112256
37 0.021768 0.013009 0.016047
38 0.025541 0.010892 0.067682
39 -0.009810 0.012141 0.021278
40 -0.025392 0.004417 0.071710
41 -0.003638 -0.009587 0.072974
42 0.002905 -0.017054 0.079116
43 0.006629 -0.018251 0.058736
44 0.039486 -0.069756 -0.011265
45 -0.002189 -0.007031 0.012748
46 -0.028761 -0.057911 0.005746
47 0.000140 -0.171334 0.023786
48 0.006297 0.033953 0.065615
49 0.010471 0.030743 0.358071
50 -0.021247 -0.142740 0.490717
51 -0.013202 0.028320 0.337112
52 0.020184 -0.137085 0.483132
53 0.002929 0.019712 0.222679
54 0.002184 -0.134684 0.515946
55 -0.014816 0.188092 0.546954
56 0.020035 -0.048837 0.019347
57 -0.002787 0.240192 0.540399
58 -0.004405 -0.092796 -0.040239
59 0.010964 0.185557 0.545981
60 -0.018800 -0.051487 -0.018356
61 0.005121 0.003392 0.057479
62 -0.009358 0.029550 -0.187550
63 0.003856 0.014446 0.018681
64 -0.000716 0.034151 -0.170050
65 -0.000349 0.002963 0.055472
66 0.017166 0.035008 -0.185539
67 0.000319 -0.222361 -0.300907
68 -0.013218 0.175255 -0.227847
69 0.001826 -0.233011 -0.317330
70 -0.000225 0.188938 -0.199465
71 0.001480 -0.220314 -0.301638
72 0.016239 0.187387 -0.229654
73 0.000577 0.011164 -0.010964
74 -0.001290 -0.005686 0.106574
75 0.001971 0.010107 -0.003681
76 0.004463 -0.004904 0.111593
77 0.001939 0.010314 -0.011664
78 0.001716 -0.008165 0.101562
79 0.000187 0.048994 0.104111
80 0.002664 -0.039138 0.058373
81 0.000369 0.051318 0.094801
82 0.000085 -0.040677 0.057708
83 0.002123 0.047664 0.106383
84 -0.001257 -0.041631 0.064401
85 0.000420 -0.002631 0.072771
86 0.001425 0.078156 0.022215
87 -0.003429 0.001210 0.076653
88 -0.004133 0.077831 0.027254
89 0.000889 -0.005690 0.076636
90 -0.000283 0.077947 0.027980
91 -0.001132 -0.033235 -0.162675
92 -0.000449 -0.002910 -0.125382
93 0.002468 -0.034640 -0.168072
94 0.001098 -0.003920 -0.124948
95 -0.002270 -0.035229 -0.170788
96 -0.001185 0.000865 -0.124314
97 0.000554 0.032895 0.163562
98 0.001152 0.010873 0.181471
99 -0.000221 0.033484 0.163474
100 0.000144 0.011602 0.181590
101 0.000219 0.032508 0.164187
102 0.000343 0.010911 0.182129
103 0.001777 -0.014257 0.039886
104 0.002003 -0.025037 0.019743
105 -0.001054 -0.014314 0.038783
106 -0.000766 -0.024314 0.017431
107 -0.000313 -0.013132 0.039111
108 -0.000098 -0.023825 0.021063
109 -0.000185 -0.171080 -0.168363
110 0.000029 -0.164164 -0.183097
111 -0.000193 -0.169955 -0.168356
112 -0.000156 -0.163863 -0.182596
113 -0.000692 -0.169334 -0.169130
114 -0.000797 -0.164530 -0.183048
115 -0.000263 0.057375 -0.208841
116 -0.001040 0.079945 -0.204845
117 -0.000229 0.057113 -0.208094
118 -0.000779 0.078215 -0.205821
119 0.000186 0.054928 -0.209841
120 -0.000051 0.079494 -0.204417
121 -0.000084 0.070486 -0.342514
122 -0.000168 0.062462 -0.337471
123 -0.000061 0.071394 -0.336987
124 0.000238 0.063377 -0.334139
125 0.000039 0.069825 -0.350490
126 0.000142 0.061173 -0.348810
127 -0.000020 -0.029370 -0.205234
128 0.000022 -0.030836 -0.207338
129 0.000026 -0.030220 -0.210182
130 -0.000043 -0.031287 -0.209538
131 0.000008 -0.028261 -0.196942
132 -0.000044 -0.029218 -0.195730
133 0.090315 -0.113962 -0.031225
134 -0.109957 -0.113747 -0.023274
135 -0.000570 0.072956 -0.022000
----------------------------------------
Tot 0.017660 -1.168904 -0.884417
----------------------------------------
Max 0.546954
Res 0.120036 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.359567 constrained
Stress-tensor-Voigt (kbar): -18.81 -17.49 -10.58 0.00 -0.70 0.01
(Free)E + p*V (eV/cell) -118140.0310
Target enthalpy (eV/cell) -118191.7297
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.322 0.910 0.020 0.213 0.331 0.213 0.069 0.037 0.096
0.098 0.063 0.089 0.093 0.090
134 2.318 0.904 0.020 0.213 0.327 0.212 0.069 0.037 0.097
0.098 0.064 0.090 0.094 0.092
135 2.342 0.937 0.019 0.213 0.345 0.221 0.067 0.036 0.087
0.093 0.062 0.089 0.087 0.086
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.659 1.808 -0.013 1.772 1.697 1.596 -0.090 -0.075 -0.057
0.005 0.005 0.003 0.003 0.004
2 6.790 1.846 -0.031 1.668 1.904 1.670 -0.083 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.773 1.852 -0.032 1.612 1.899 1.702 -0.065 -0.139 -0.085
0.006 0.006 0.004 0.007 0.007
4 6.768 1.833 -0.031 1.800 1.693 1.728 -0.115 -0.082 -0.089
0.008 0.008 0.006 0.004 0.006
5 6.771 1.856 -0.033 1.611 1.890 1.703 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.776 1.833 -0.032 1.800 1.703 1.730 -0.116 -0.084 -0.090
0.008 0.008 0.006 0.004 0.006
7 6.664 1.813 -0.016 1.773 1.698 1.605 -0.094 -0.077 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.796 1.844 -0.031 1.674 1.910 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.667 1.815 -0.017 1.774 1.701 1.607 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
10 6.795 1.844 -0.031 1.675 1.908 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.772 1.856 -0.033 1.612 1.890 1.703 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.776 1.833 -0.032 1.800 1.703 1.730 -0.116 -0.084 -0.090
0.008 0.008 0.006 0.004 0.006
25 6.806 1.861 -0.045 1.804 1.699 1.759 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.745 1.742 1.766 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.007
27 6.804 1.861 -0.044 1.802 1.699 1.759 -0.111 -0.095 -0.102
0.007 0.007 0.006 0.007 0.006
28 6.801 1.858 -0.042 1.744 1.748 1.767 -0.098 -0.106 -0.104
0.006 0.007 0.006 0.008 0.007
29 6.807 1.861 -0.045 1.804 1.700 1.760 -0.112 -0.094 -0.102
0.007 0.007 0.006 0.007 0.007
30 6.797 1.859 -0.041 1.744 1.742 1.766 -0.099 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.798 1.860 -0.041 1.740 1.773 1.736 -0.099 -0.110 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.822 1.863 -0.047 1.774 1.721 1.788 -0.108 -0.095 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.798 1.859 -0.041 1.736 1.776 1.738 -0.098 -0.110 -0.094
0.006 0.007 0.005 0.007 0.006
34 6.820 1.861 -0.046 1.777 1.715 1.788 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.798 1.859 -0.041 1.736 1.777 1.738 -0.098 -0.110 -0.094
0.006 0.007 0.005 0.007 0.006
36 6.819 1.861 -0.046 1.777 1.715 1.788 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.819 1.855 -0.042 1.767 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.778 1.750 1.774 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.767 1.756 1.761 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.833 1.854 -0.043 1.779 1.752 1.775 -0.108 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.819 1.855 -0.042 1.767 1.755 1.762 -0.105 -0.104 -0.103
0.007 0.008 0.006 0.008 0.006
55 6.819 1.856 -0.042 1.758 1.760 1.767 -0.102 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
56 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.756 1.758 1.766 -0.102 -0.107 -0.103
0.006 0.008 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.777 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.819 1.856 -0.042 1.758 1.760 1.767 -0.102 -0.108 -0.104
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.769 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.771 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -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 1.761 -0.096 -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 11.289 0.465 0.252 1.983 1.966 1.966 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.240 0.242 0.192
14 11.213 0.361 0.244 1.968 1.984 1.974 1.978 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.265
15 11.289 0.468 0.242 1.982 1.969 1.967 1.983 1.964 0.006
0.009 0.009 0.006 0.005 0.242 0.241 0.194
16 11.211 0.362 0.244 1.968 1.983 1.974 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.264
17 11.286 0.462 0.253 1.983 1.966 1.966 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.241 0.192
18 11.213 0.362 0.244 1.968 1.984 1.974 1.978 1.972 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.265
19 11.188 0.355 0.227 1.975 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.229
20 11.179 0.362 0.278 1.979 1.977 1.964 1.973 1.975 0.004
0.007 0.008 0.009 0.005 0.189 0.220 0.229
21 11.186 0.352 0.228 1.974 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.007 0.236 0.231 0.229
22 11.173 0.363 0.275 1.978 1.978 1.964 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.192 0.216 0.226
23 11.186 0.351 0.228 1.974 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.007 0.236 0.231 0.229
24 11.174 0.365 0.274 1.978 1.978 1.964 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.192 0.216 0.226
37 11.173 0.348 0.229 1.978 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.226 0.229 0.229
38 11.212 0.406 0.199 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.227
39 11.172 0.347 0.229 1.978 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.226 0.229 0.229
40 11.212 0.405 0.199 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.227
41 11.166 0.343 0.230 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.006 0.006 0.224 0.229 0.228
42 11.217 0.409 0.198 1.978 1.979 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.238 0.227 0.228
43 11.211 0.393 0.211 1.976 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.243
44 11.179 0.319 0.251 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
45 11.211 0.392 0.211 1.976 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.243
46 11.178 0.318 0.252 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
47 11.211 0.397 0.207 1.975 1.980 1.976 1.980 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.242
48 11.179 0.322 0.249 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.228
61 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
63 11.170 0.330 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.170 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
67 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.231
69 11.177 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.233 0.232 0.226
70 11.177 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.231
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.170 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 9. Mean atomic displacement = 0.0145
* Maximum dynamic memory allocated = 323 MB
siesta: ==============================
Begin CG move = 24
==============================
outcoor: Atomic coordinates (fractional):
0.48421330 0.44173657 0.38888365 2 1 O
0.48430839 0.90984817 0.37960747 2 2 O
0.98430485 0.16377919 0.37940121 2 3 O
0.98451286 0.64724700 0.38281015 2 4 O
0.65105596 0.16362116 0.37996823 2 5 O
0.65059962 0.64589977 0.38226297 2 6 O
0.81779419 0.44302943 0.38960984 2 7 O
0.81770989 0.90964413 0.37888659 2 8 O
0.15095038 0.44281971 0.38909708 2 9 O
0.15109454 0.90980502 0.37898175 2 10 O
0.31777132 0.16351586 0.37989171 2 11 O
0.31807654 0.64583378 0.38220145 2 12 O
0.65023215 0.31419073 0.36463842 3 13 Zn
0.65066123 0.83876975 0.36832267 3 14 Zn
0.98442875 0.31784975 0.36597500 3 15 Zn
0.98440638 0.83691153 0.36817990 3 16 Zn
0.31852659 0.31379580 0.36443900 3 17 Zn
0.31801686 0.83879473 0.36834301 3 18 Zn
0.48446730 0.07822253 0.36854064 3 19 Zn
0.48441341 0.61552373 0.35945534 3 20 Zn
0.15132376 0.07739216 0.36817080 3 21 Zn
0.15010674 0.60743782 0.36053697 3 22 Zn
0.81733179 0.07757990 0.36816211 3 23 Zn
0.81869952 0.60734935 0.36066680 3 24 Zn
0.65076501 0.33552639 0.32418857 2 25 O
0.65061257 0.82775785 0.32481608 2 26 O
0.98437208 0.33769694 0.32504300 2 27 O
0.98442373 0.82808174 0.32441354 2 28 O
0.31797491 0.33560111 0.32408758 2 29 O
0.31807265 0.82779405 0.32483025 2 30 O
0.48439258 0.08322410 0.32361420 2 31 O
0.48441037 0.58428716 0.32045773 2 32 O
0.15063378 0.08386990 0.32326666 2 33 O
0.15095716 0.58343857 0.32104226 2 34 O
0.81807622 0.08401158 0.32323522 2 35 O
0.81772281 0.58352562 0.32114259 2 36 O
0.81775951 0.41319131 0.30862540 3 37 Zn
0.81775704 0.91492084 0.31003375 3 38 Zn
0.15099689 0.41312734 0.30856878 3 39 Zn
0.15100014 0.91483775 0.30998924 3 40 Zn
0.48443625 0.41288119 0.30857876 3 41 Zn
0.48436807 0.91454039 0.31004971 3 42 Zn
0.65104009 0.16189209 0.30886624 3 43 Zn
0.65173303 0.67130404 0.30682335 3 44 Zn
0.31768000 0.16182898 0.30881917 3 45 Zn
0.31706688 0.67129513 0.30686800 3 46 Zn
0.98440737 0.16548957 0.30916747 3 47 Zn
0.98431991 0.67154955 0.30699583 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31814407 0.51031309 0.40263080 1 133 Al
0.65008739 0.51021576 0.40258442 1 134 Al
0.98495114 0.51268592 0.40389810 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 25
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.4065 D
Electric field for dipole correction = 0.000000 0.000000 0.001494 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7485 -118191.5438 -118191.5631 0.0298 -3.9252
Dipole moment in unit cell = 0.0000 0.0000 -5.4255 D
Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e
siesta: 2 -118191.7923 -118191.7226 -118191.7419 0.0865 -3.9234
Dipole moment in unit cell = 0.0000 0.0000 -5.4150 D
Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: 3 -118191.7419 -118191.6149 -118191.6343 0.0176 -3.9248
Dipole moment in unit cell = 0.0000 0.0000 -5.4302 D
Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: 4 -118191.7416 -118191.6404 -118191.6598 0.0140 -3.9212
Dipole moment in unit cell = 0.0000 0.0000 -5.4838 D
Electric field for dipole correction = 0.000000 0.000000 0.001516 Ry/Bohr/e
siesta: 5 -118191.7409 -118191.7105 -118191.7298 0.0060 -3.9073
Dipole moment in unit cell = 0.0000 0.0000 -5.3931 D
Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e
siesta: 6 -118191.7402 -118191.7314 -118191.7507 0.0034 -3.9214
Dipole moment in unit cell = 0.0000 0.0000 -5.3955 D
Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e
siesta: 7 -118191.7401 -118191.7324 -118191.7518 0.0023 -3.9209
Dipole moment in unit cell = 0.0000 0.0000 -5.4233 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: 8 -118191.7397 -118191.7381 -118191.7574 0.0006 -3.9182
Dipole moment in unit cell = 0.0000 0.0000 -5.4216 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: 9 -118191.7397 -118191.7381 -118191.7575 0.0006 -3.9185
Dipole moment in unit cell = 0.0000 0.0000 -5.4299 D
Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: 10 -118191.7396 -118191.7386 -118191.7580 0.0004 -3.9176
Dipole moment in unit cell = 0.0000 0.0000 -5.4226 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7391
siesta: Atomic forces (eV/Ang):
1 0.009338 0.019048 -0.055987
2 0.019299 0.067537 0.046663
3 0.007572 -0.126907 0.083052
4 -0.004253 -0.018284 -0.025889
5 0.043321 -0.072455 0.114990
6 -0.010680 0.047407 0.011161
7 0.080236 0.028153 -0.072391
8 0.085999 0.040600 0.013929
9 -0.072099 0.017244 -0.096452
10 -0.110118 0.002468 0.015881
11 -0.052494 -0.069825 0.126477
12 0.011104 0.052801 0.009779
13 0.047981 -0.020156 0.048820
14 0.029978 -0.046767 -0.015991
15 0.006830 0.173450 -0.192861
16 0.022228 0.254018 -0.015476
17 -0.060592 -0.037051 0.019487
18 -0.044407 -0.056989 -0.012613
19 -0.009247 -0.161022 0.081704
20 -0.008078 -0.071168 0.147377
21 -0.079081 0.106340 0.017520
22 0.082075 -0.122269 -0.107454
23 0.088329 0.065367 0.017746
24 -0.078395 -0.100692 -0.095440
25 0.032019 -0.011018 0.089310
26 0.030822 0.038109 -0.007938
27 0.002491 -0.039157 0.081967
28 -0.002765 0.082287 0.135734
29 -0.028493 -0.022405 0.079295
30 -0.027251 0.039152 -0.004169
31 -0.006258 -0.000503 0.027963
32 0.003767 -0.088674 -0.012745
33 0.020488 -0.020131 0.067831
34 0.003142 0.000816 0.053219
35 -0.010637 -0.030421 0.082181
36 -0.002970 -0.003323 0.058125
37 0.036993 -0.073898 0.048620
38 -0.028391 -0.034421 0.067404
39 -0.057866 -0.060021 0.043996
40 0.030016 -0.027154 0.071067
41 -0.002211 0.030026 -0.016056
42 -0.002186 -0.053980 0.053158
43 -0.032150 0.032696 -0.008079
44 -0.003665 0.053745 0.023249
45 0.030045 0.025207 0.007809
46 -0.000340 0.058454 0.028313
47 -0.000655 -0.205482 0.032929
48 -0.000191 -0.101447 0.030461
49 0.002467 0.030114 0.340446
50 -0.015894 -0.129087 0.527310
51 -0.005472 0.024437 0.317057
52 0.014931 -0.122185 0.520782
53 0.003179 0.025082 0.290986
54 0.002055 -0.120063 0.551304
55 -0.013608 0.173039 0.597827
56 0.015353 -0.052862 -0.004154
57 -0.002158 0.211539 0.568683
58 -0.006264 -0.079932 -0.057411
59 0.008994 0.171411 0.583420
60 -0.012430 -0.054486 -0.037534
61 -0.001432 0.001042 0.044221
62 -0.001357 0.027263 -0.184717
63 0.008079 0.005109 0.012854
64 -0.002893 0.025396 -0.173240
65 0.002009 -0.002350 0.040585
66 0.011437 0.032758 -0.179712
67 0.004078 -0.209137 -0.293536
68 -0.007264 0.176468 -0.216182
69 0.002798 -0.222551 -0.302748
70 0.000301 0.184045 -0.202607
71 -0.003128 -0.212347 -0.292141
72 0.009729 0.190924 -0.219010
73 0.001067 0.012060 -0.009541
74 -0.001505 -0.005438 0.104824
75 0.001385 0.011670 -0.003755
76 0.004797 -0.003784 0.109070
77 0.002044 0.011690 -0.009305
78 0.001645 -0.008018 0.099040
79 -0.000197 0.046297 0.103155
80 0.001844 -0.038568 0.058048
81 0.000306 0.048409 0.096453
82 -0.000012 -0.038615 0.056484
83 0.002618 0.045729 0.104695
84 -0.000370 -0.041485 0.064825
85 0.000136 -0.002237 0.071021
86 0.001651 0.077451 0.023676
87 -0.002590 0.002238 0.075184
88 -0.004150 0.076657 0.027892
89 0.000338 -0.004570 0.076235
90 -0.000486 0.076654 0.028059
91 -0.000313 -0.031936 -0.161801
92 -0.000697 -0.004325 -0.125514
93 0.001423 -0.033708 -0.167354
94 0.001556 -0.004908 -0.125126
95 -0.002047 -0.034544 -0.169285
96 -0.001398 0.000500 -0.123588
97 0.000365 0.032637 0.163594
98 0.001115 0.011111 0.180840
99 -0.000176 0.033353 0.163943
100 0.000099 0.011793 0.180967
101 0.000304 0.032223 0.164140
102 0.000406 0.011170 0.181622
103 0.001948 -0.014557 0.039776
104 0.001960 -0.024774 0.019862
105 -0.001089 -0.014565 0.038382
106 -0.000725 -0.024177 0.017640
107 -0.000442 -0.013479 0.039035
108 -0.000080 -0.023497 0.021224
109 -0.000153 -0.170984 -0.168433
110 0.000003 -0.164102 -0.182773
111 -0.000051 -0.169948 -0.168619
112 -0.000139 -0.163662 -0.182261
113 -0.000872 -0.169324 -0.169328
114 -0.000788 -0.164347 -0.182765
115 -0.000270 0.057662 -0.208966
116 -0.001045 0.079534 -0.204758
117 -0.000333 0.057308 -0.207954
118 -0.000782 0.077824 -0.205830
119 0.000292 0.055153 -0.209756
120 -0.000035 0.079072 -0.204376
121 -0.000075 0.070468 -0.342057
122 -0.000164 0.062669 -0.337101
123 -0.000007 0.071382 -0.336490
124 0.000243 0.063577 -0.333772
125 -0.000012 0.069800 -0.349980
126 0.000124 0.061384 -0.348449
127 -0.000021 -0.029460 -0.205759
128 0.000024 -0.030885 -0.207878
129 0.000033 -0.030307 -0.210703
130 -0.000044 -0.031335 -0.210079
131 0.000002 -0.028349 -0.197465
132 -0.000045 -0.029265 -0.196269
133 0.106168 -0.049840 -0.003036
134 -0.133547 -0.047628 0.006724
135 0.011085 -0.000404 0.054166
----------------------------------------
Tot -0.007570 -0.666627 -0.769387
----------------------------------------
Max 0.597827
Res 0.119804 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.254018 constrained
Stress-tensor-Voigt (kbar): -18.63 -17.56 -9.98 0.02 -0.60 -0.00
(Free)E + p*V (eV/cell) -118140.8284
Target enthalpy (eV/cell) -118191.7585
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.318 0.905 0.020 0.213 0.331 0.213 0.069 0.037 0.096
0.098 0.064 0.089 0.093 0.090
134 2.313 0.897 0.020 0.213 0.326 0.212 0.070 0.038 0.097
0.099 0.064 0.090 0.094 0.092
135 2.349 0.948 0.019 0.211 0.344 0.221 0.066 0.036 0.087
0.093 0.062 0.089 0.087 0.086
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.662 1.810 -0.014 1.773 1.699 1.601 -0.091 -0.076 -0.058
0.005 0.005 0.003 0.003 0.004
2 6.790 1.846 -0.031 1.672 1.902 1.668 -0.084 -0.144 -0.069
0.007 0.006 0.004 0.007 0.006
3 6.772 1.853 -0.032 1.608 1.898 1.704 -0.063 -0.139 -0.087
0.005 0.006 0.004 0.006 0.007
4 6.771 1.834 -0.032 1.796 1.697 1.732 -0.115 -0.083 -0.090
0.008 0.008 0.006 0.004 0.006
5 6.770 1.857 -0.033 1.610 1.888 1.705 -0.063 -0.137 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.799 1.701 1.730 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.664 1.813 -0.016 1.773 1.698 1.605 -0.094 -0.077 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.795 1.844 -0.031 1.674 1.908 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.667 1.815 -0.017 1.774 1.701 1.606 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
10 6.795 1.845 -0.031 1.673 1.907 1.669 -0.083 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.770 1.857 -0.033 1.611 1.888 1.704 -0.063 -0.137 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.773 1.832 -0.031 1.799 1.701 1.730 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.804 1.861 -0.044 1.802 1.699 1.759 -0.111 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.041 1.744 1.742 1.766 -0.098 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
27 6.799 1.861 -0.043 1.800 1.698 1.757 -0.110 -0.095 -0.101
0.006 0.007 0.006 0.007 0.006
28 6.799 1.858 -0.041 1.743 1.748 1.764 -0.097 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
29 6.805 1.861 -0.045 1.802 1.700 1.760 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.007
30 6.796 1.859 -0.041 1.744 1.743 1.766 -0.098 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.797 1.860 -0.041 1.742 1.769 1.737 -0.099 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.823 1.862 -0.047 1.776 1.719 1.789 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.799 1.860 -0.041 1.739 1.774 1.738 -0.099 -0.110 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.046 1.777 1.715 1.788 -0.108 -0.094 -0.109
0.007 0.007 0.006 0.007 0.007
35 6.799 1.860 -0.041 1.740 1.774 1.738 -0.099 -0.110 -0.095
0.006 0.007 0.006 0.007 0.006
36 6.818 1.861 -0.046 1.777 1.714 1.788 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.830 1.854 -0.043 1.777 1.750 1.774 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.766 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.831 1.854 -0.043 1.778 1.750 1.774 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.818 1.855 -0.042 1.766 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.832 1.854 -0.043 1.778 1.752 1.774 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.766 1.756 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.818 1.856 -0.042 1.758 1.759 1.766 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.757 1.758 1.766 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.836 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.758 1.759 1.766 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.291 0.466 0.253 1.982 1.966 1.967 1.983 1.963 0.006
0.009 0.010 0.007 0.005 0.240 0.242 0.193
14 11.214 0.362 0.244 1.968 1.984 1.975 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.198 0.241 0.265
15 11.289 0.468 0.243 1.982 1.969 1.968 1.983 1.963 0.007
0.009 0.010 0.006 0.005 0.241 0.243 0.194
16 11.212 0.365 0.239 1.968 1.983 1.975 1.978 1.973 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.264
17 11.288 0.463 0.253 1.982 1.966 1.967 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.240 0.242 0.193
18 11.213 0.362 0.244 1.968 1.983 1.975 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.241 0.265
19 11.190 0.354 0.227 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.237 0.230 0.229
20 11.178 0.363 0.276 1.979 1.978 1.964 1.973 1.976 0.004
0.007 0.008 0.009 0.005 0.190 0.219 0.228
21 11.188 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.230 0.228
22 11.175 0.366 0.273 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.225
23 11.188 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.007 0.237 0.230 0.228
24 11.176 0.368 0.273 1.978 1.978 1.964 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.192 0.216 0.225
37 11.174 0.352 0.227 1.977 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
38 11.214 0.408 0.198 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.227
39 11.172 0.350 0.228 1.977 1.980 1.972 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
40 11.214 0.408 0.198 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.227 0.228
41 11.168 0.345 0.229 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.224 0.229 0.229
42 11.218 0.410 0.198 1.977 1.979 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.238 0.227 0.229
43 11.211 0.394 0.210 1.976 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.242
44 11.177 0.318 0.251 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
45 11.211 0.394 0.210 1.976 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.242
46 11.177 0.317 0.252 1.978 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
47 11.211 0.399 0.206 1.975 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.241
48 11.177 0.318 0.251 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.227
61 11.170 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
63 11.171 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.170 0.332 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.231
69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.231
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 324 MB
siesta: ==============================
Begin CG move = 25
==============================
outcoor: Atomic coordinates (fractional):
0.48421105 0.44167779 0.38889595 2 1 O
0.48431806 0.90993153 0.37958685 2 2 O
0.98431312 0.16367304 0.37938315 2 3 O
0.98450194 0.64715970 0.38280971 2 4 O
0.65111168 0.16361457 0.37993705 2 5 O
0.65057819 0.64587326 0.38224608 2 6 O
0.81788846 0.44300044 0.38961450 2 7 O
0.81771394 0.90971354 0.37885199 2 8 O
0.15086136 0.44280093 0.38910878 2 9 O
0.15107735 0.90983435 0.37895107 2 10 O
0.31770756 0.16351078 0.37985873 2 11 O
0.31810454 0.64580157 0.38218490 2 12 O
0.65039522 0.31423614 0.36461708 3 13 Zn
0.65068143 0.83874821 0.36831571 3 14 Zn
0.98443448 0.31794489 0.36595876 3 15 Zn
0.98440622 0.83713617 0.36812165 3 16 Zn
0.31836742 0.31385004 0.36442100 3 17 Zn
0.31799969 0.83877083 0.36833493 3 18 Zn
0.48446232 0.07822632 0.36852619 3 19 Zn
0.48441232 0.61566433 0.35944946 3 20 Zn
0.15127011 0.07747012 0.36816151 3 21 Zn
0.15011498 0.60748797 0.36053026 3 22 Zn
0.81739113 0.07765943 0.36815081 3 23 Zn
0.81868960 0.60740824 0.36066117 3 24 Zn
0.65079116 0.33555840 0.32418798 2 25 O
0.65063718 0.82778728 0.32482115 2 26 O
0.98437206 0.33775303 0.32506027 2 27 O
0.98442241 0.82801672 0.32440224 2 28 O
0.31794962 0.33562783 0.32408948 2 29 O
0.31805095 0.82782366 0.32483483 2 30 O
0.48439410 0.08323422 0.32358114 2 31 O
0.48441473 0.58425540 0.32044194 2 32 O
0.15059705 0.08387112 0.32323926 2 33 O
0.15102173 0.58339782 0.32106376 2 34 O
0.81811434 0.08401232 0.32320788 2 35 O
0.81765761 0.58348064 0.32115965 2 36 O
0.81776377 0.41316902 0.30862720 3 37 Zn
0.81774308 0.91489080 0.31002503 3 38 Zn
0.15098379 0.41310704 0.30857011 3 39 Zn
0.15101390 0.91481290 0.30997983 3 40 Zn
0.48443794 0.41288367 0.30856232 3 41 Zn
0.48436644 0.91451842 0.31003701 3 42 Zn
0.65103915 0.16191265 0.30885456 3 43 Zn
0.65171113 0.67135506 0.30682880 3 44 Zn
0.31767934 0.16184532 0.30881485 3 45 Zn
0.31708277 0.67134229 0.30687157 3 46 Zn
0.98440698 0.16563856 0.30916589 3 47 Zn
0.98431856 0.67143516 0.30699602 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31816360 0.51033217 0.40263426 1 133 Al
0.65007460 0.51023289 0.40258727 1 134 Al
0.98495301 0.51263792 0.40390953 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.4248 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7401 -118191.7571 -118191.7765 0.0376 -3.9171
Dipole moment in unit cell = 0.0000 0.0000 -5.4517 D
Electric field for dipole correction = 0.000000 0.000000 0.001507 Ry/Bohr/e
siesta: 2 -118191.7402 -118191.7396 -118191.7589 0.0074 -3.9121
Dipole moment in unit cell = 0.0000 0.0000 -5.4489 D
Electric field for dipole correction = 0.000000 0.000000 0.001506 Ry/Bohr/e
siesta: 3 -118191.7402 -118191.7405 -118191.7599 0.0065 -3.9126
Dipole moment in unit cell = 0.0000 0.0000 -5.4210 D
Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e
siesta: 4 -118191.7400 -118191.7399 -118191.7593 0.0005 -3.9182
Dipole moment in unit cell = 0.0000 0.0000 -5.4236 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: 5 -118191.7401 -118191.7400 -118191.7594 0.0004 -3.9178
Dipole moment in unit cell = 0.0000 0.0000 -5.4311 D
Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7399
siesta: Atomic forces (eV/Ang):
1 0.008259 0.025326 -0.054505
2 0.016641 0.052338 0.044880
3 0.006796 -0.082917 0.077108
4 -0.002598 -0.015218 -0.026255
5 0.034151 -0.066208 0.115732
6 -0.008487 0.049779 0.016753
7 0.068780 0.026013 -0.071148
8 0.081376 0.036376 0.016094
9 -0.062705 0.016108 -0.095877
10 -0.101514 0.004145 0.017466
11 -0.042691 -0.063629 0.127446
12 0.007944 0.055640 0.014314
13 0.031682 -0.019209 0.050535
14 0.023752 -0.040553 -0.012852
15 0.006062 0.137324 -0.161338
16 0.019405 0.223661 -0.006713
17 -0.043932 -0.040231 0.027579
18 -0.036640 -0.048599 -0.008643
19 -0.009924 -0.148689 0.073861
20 -0.007355 -0.096760 0.129706
21 -0.068965 0.090445 0.011088
22 0.067675 -0.125887 -0.092188
23 0.076629 0.054082 0.011932
24 -0.070113 -0.105261 -0.082099
25 0.027264 -0.011531 0.079749
26 0.026126 0.035314 -0.011085
27 0.002409 -0.039173 0.070087
28 -0.002513 0.081512 0.127413
29 -0.024043 -0.021529 0.068713
30 -0.023410 0.036242 -0.007174
31 -0.005875 -0.002545 0.032979
32 0.002805 -0.082667 -0.003227
33 0.022533 -0.019014 0.068031
34 -0.001504 0.001882 0.035184
35 -0.013524 -0.028348 0.081019
36 0.001165 -0.001556 0.043444
37 0.030722 -0.066228 0.043394
38 -0.023936 -0.031621 0.069699
39 -0.053642 -0.052132 0.041937
40 0.024776 -0.023685 0.070822
41 -0.002111 0.027167 -0.013802
42 -0.001629 -0.051696 0.053532
43 -0.028598 0.028897 -0.003943
44 -0.000849 0.044523 0.021342
45 0.026555 0.021633 0.009329
46 -0.002260 0.048870 0.026306
47 -0.000712 -0.207975 0.029383
48 0.000688 -0.090269 0.031303
49 0.003218 0.030335 0.341498
50 -0.016302 -0.130253 0.523546
51 -0.006181 0.024967 0.318382
52 0.015359 -0.123431 0.516941
53 0.003148 0.024773 0.284432
54 0.002108 -0.121236 0.547712
55 -0.013734 0.174413 0.592726
56 0.015853 -0.052840 -0.002486
57 -0.002205 0.213998 0.565558
58 -0.006116 -0.080893 -0.056113
59 0.009197 0.172693 0.579374
60 -0.013074 -0.054546 -0.036239
61 -0.000878 0.001270 0.045491
62 -0.002161 0.027426 -0.184584
63 0.007674 0.006039 0.013445
64 -0.002672 0.026169 -0.172805
65 0.001855 -0.001839 0.042013
66 0.012002 0.032928 -0.179836
67 0.003822 -0.210491 -0.293936
68 -0.007858 0.176483 -0.216997
69 0.002682 -0.223624 -0.303718
70 0.000252 0.184642 -0.202187
71 -0.002771 -0.213194 -0.292756
72 0.010375 0.190709 -0.219708
73 0.001054 0.011964 -0.010159
74 -0.001475 -0.005475 0.104633
75 0.001434 0.011495 -0.004213
76 0.004750 -0.003857 0.108926
77 0.002032 0.011549 -0.010016
78 0.001647 -0.008042 0.098961
79 -0.000172 0.046624 0.102811
80 0.001945 -0.038646 0.057643
81 0.000327 0.048757 0.095931
82 -0.000008 -0.038861 0.056094
83 0.002562 0.045976 0.104421
84 -0.000471 -0.041550 0.064325
85 0.000159 -0.002309 0.071361
86 0.001631 0.077581 0.023685
87 -0.002672 0.002133 0.075493
88 -0.004150 0.076810 0.027986
89 0.000398 -0.004682 0.076453
90 -0.000470 0.076816 0.028198
91 -0.000371 -0.032071 -0.161651
92 -0.000677 -0.004209 -0.125290
93 0.001505 -0.033812 -0.167191
94 0.001520 -0.004830 -0.124849
95 -0.002066 -0.034622 -0.169179
96 -0.001376 0.000518 -0.123413
97 0.000388 0.032625 0.163440
98 0.001103 0.011025 0.180808
99 -0.000183 0.033331 0.163763
100 0.000092 0.011697 0.180925
101 0.000305 0.032229 0.163986
102 0.000398 0.011074 0.181560
103 0.001933 -0.014434 0.039709
104 0.001971 -0.024727 0.019726
105 -0.001088 -0.014443 0.038329
106 -0.000721 -0.024133 0.017482
107 -0.000435 -0.013366 0.038968
108 -0.000101 -0.023456 0.021073
109 -0.000156 -0.171088 -0.168210
110 0.000006 -0.164187 -0.182602
111 -0.000059 -0.170047 -0.168375
112 -0.000137 -0.163756 -0.182086
113 -0.000859 -0.169427 -0.169099
114 -0.000794 -0.164438 -0.182588
115 -0.000271 0.057679 -0.208783
116 -0.001049 0.079653 -0.204600
117 -0.000329 0.057339 -0.207797
118 -0.000780 0.077942 -0.205661
119 0.000291 0.055177 -0.209598
120 -0.000036 0.079189 -0.204214
121 -0.000082 0.070277 -0.343241
122 -0.000157 0.062435 -0.338268
123 -0.000015 0.071191 -0.337682
124 0.000251 0.063345 -0.334945
125 0.000003 0.069617 -0.351175
126 0.000130 0.061145 -0.349610
127 -0.000021 -0.029261 -0.204327
128 0.000024 -0.030696 -0.206446
129 0.000034 -0.030108 -0.209270
130 -0.000044 -0.031147 -0.208646
131 0.000001 -0.028150 -0.196032
132 -0.000046 -0.029076 -0.194836
133 0.105336 -0.055621 -0.005724
134 -0.131647 -0.052391 0.004540
135 0.010732 0.005834 0.048079
----------------------------------------
Tot -0.020697 -0.715248 -0.813409
----------------------------------------
Max 0.592726
Res 0.118481 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.223661 constrained
Stress-tensor-Voigt (kbar): -18.65 -17.57 -10.03 0.02 -0.61 -0.01
(Free)E + p*V (eV/cell) -118140.7511
Target enthalpy (eV/cell) -118191.7593
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.319 0.905 0.020 0.213 0.331 0.213 0.069 0.037 0.096
0.098 0.064 0.089 0.093 0.090
134 2.313 0.898 0.020 0.213 0.326 0.212 0.070 0.038 0.097
0.099 0.064 0.090 0.094 0.092
135 2.349 0.947 0.019 0.211 0.344 0.221 0.066 0.036 0.087
0.093 0.062 0.089 0.087 0.086
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.662 1.810 -0.014 1.773 1.699 1.600 -0.091 -0.076 -0.058
0.005 0.005 0.003 0.003 0.004
2 6.790 1.846 -0.031 1.672 1.902 1.668 -0.084 -0.144 -0.069
0.007 0.006 0.004 0.006 0.006
3 6.772 1.853 -0.032 1.609 1.898 1.704 -0.063 -0.139 -0.086
0.005 0.006 0.004 0.006 0.007
4 6.771 1.834 -0.032 1.797 1.697 1.732 -0.115 -0.083 -0.090
0.008 0.008 0.006 0.004 0.006
5 6.770 1.857 -0.033 1.610 1.888 1.704 -0.063 -0.137 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.799 1.701 1.730 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.664 1.813 -0.016 1.773 1.698 1.605 -0.094 -0.077 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.795 1.844 -0.031 1.674 1.908 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.667 1.815 -0.017 1.774 1.701 1.606 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
10 6.795 1.845 -0.031 1.674 1.907 1.669 -0.083 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.771 1.857 -0.033 1.611 1.888 1.704 -0.063 -0.137 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.773 1.832 -0.031 1.799 1.701 1.730 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.804 1.861 -0.044 1.802 1.699 1.759 -0.111 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
26 6.796 1.859 -0.041 1.744 1.742 1.766 -0.098 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
27 6.800 1.860 -0.043 1.800 1.698 1.757 -0.110 -0.095 -0.101
0.006 0.007 0.006 0.007 0.006
28 6.799 1.858 -0.041 1.743 1.748 1.765 -0.098 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
29 6.805 1.861 -0.045 1.803 1.700 1.760 -0.112 -0.094 -0.101
0.007 0.007 0.006 0.007 0.007
30 6.796 1.859 -0.041 1.744 1.743 1.766 -0.098 -0.105 -0.104
0.006 0.007 0.006 0.008 0.006
31 6.797 1.860 -0.041 1.742 1.769 1.737 -0.099 -0.109 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.822 1.862 -0.047 1.776 1.719 1.789 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.799 1.860 -0.041 1.739 1.774 1.738 -0.099 -0.110 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.819 1.861 -0.046 1.777 1.715 1.788 -0.108 -0.094 -0.109
0.007 0.007 0.006 0.007 0.007
35 6.799 1.860 -0.041 1.739 1.774 1.738 -0.099 -0.110 -0.095
0.006 0.007 0.006 0.007 0.006
36 6.818 1.861 -0.046 1.777 1.714 1.788 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.830 1.854 -0.043 1.777 1.750 1.774 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
50 6.818 1.855 -0.042 1.766 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.831 1.854 -0.043 1.778 1.750 1.774 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.819 1.855 -0.042 1.766 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.832 1.854 -0.043 1.778 1.752 1.774 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.818 1.855 -0.042 1.766 1.755 1.762 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.818 1.856 -0.042 1.758 1.759 1.766 -0.102 -0.108 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.816 1.855 -0.042 1.756 1.758 1.766 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
58 6.836 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.758 1.759 1.766 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.766 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.291 0.466 0.253 1.982 1.966 1.967 1.983 1.963 0.006
0.009 0.010 0.007 0.005 0.240 0.242 0.192
14 11.214 0.362 0.244 1.968 1.984 1.975 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.198 0.241 0.265
15 11.289 0.468 0.243 1.982 1.969 1.968 1.983 1.963 0.007
0.009 0.010 0.006 0.005 0.241 0.243 0.194
16 11.212 0.365 0.240 1.968 1.983 1.975 1.978 1.973 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.264
17 11.288 0.463 0.253 1.983 1.966 1.967 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.240 0.242 0.193
18 11.213 0.362 0.244 1.968 1.983 1.975 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.241 0.265
19 11.189 0.354 0.227 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.237 0.230 0.229
20 11.178 0.363 0.277 1.979 1.978 1.964 1.973 1.975 0.004
0.007 0.008 0.009 0.005 0.190 0.219 0.228
21 11.187 0.355 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.230 0.228
22 11.175 0.366 0.274 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.225
23 11.188 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.007 0.236 0.230 0.228
24 11.175 0.367 0.273 1.978 1.978 1.964 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.192 0.216 0.225
37 11.174 0.351 0.227 1.977 1.980 1.973 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
38 11.214 0.408 0.198 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.227
39 11.172 0.349 0.228 1.977 1.980 1.972 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
40 11.214 0.407 0.199 1.977 1.979 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.005 0.237 0.227 0.227
41 11.168 0.345 0.229 1.977 1.980 1.972 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.224 0.229 0.229
42 11.218 0.410 0.198 1.977 1.979 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.238 0.227 0.229
43 11.211 0.394 0.210 1.976 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.242
44 11.177 0.318 0.251 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
45 11.211 0.394 0.210 1.976 1.980 1.976 1.979 1.977 0.005
0.004 0.007 0.005 0.006 0.221 0.228 0.242
46 11.177 0.317 0.252 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.228
47 11.211 0.398 0.206 1.975 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.242
48 11.177 0.319 0.250 1.978 1.978 1.973 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.227
61 11.170 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
63 11.171 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.232
64 11.161 0.316 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.170 0.332 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.229 0.231
66 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
67 11.173 0.340 0.232 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.231
69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.178 0.344 0.230 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.231
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 10. Mean atomic displacement = 0.0131
* Maximum dynamic memory allocated = 325 MB
siesta: ==============================
Begin CG move = 26
==============================
outcoor: Atomic coordinates (fractional):
0.48429375 0.44224022 0.38872539 2 1 O
0.48439242 0.90976378 0.37979545 2 2 O
0.98431542 0.16377053 0.37962874 2 3 O
0.98455143 0.64761799 0.38276886 2 4 O
0.65103137 0.16318481 0.38033209 2 5 O
0.65064743 0.64640073 0.38238364 2 6 O
0.81784320 0.44337441 0.38946585 2 7 O
0.81835831 0.90952243 0.37910343 2 8 O
0.15092264 0.44303782 0.38887329 2 9 O
0.15035232 0.90967347 0.37917937 2 10 O
0.31776970 0.16308962 0.38028496 2 11 O
0.31798816 0.64640791 0.38231620 2 12 O
0.64959746 0.31380415 0.36483979 3 13 Zn
0.65074598 0.83859861 0.36833949 3 14 Zn
0.98444722 0.31830729 0.36579570 3 15 Zn
0.98456718 0.83727389 0.36848872 3 16 Zn
0.31903895 0.31321065 0.36458377 3 17 Zn
0.31780921 0.83857914 0.36837303 3 18 Zn
0.48441285 0.07714038 0.36874292 3 19 Zn
0.48435880 0.61406061 0.35970351 3 20 Zn
0.15105010 0.07760945 0.36824030 3 21 Zn
0.15061929 0.60626378 0.36042043 3 22 Zn
0.81763734 0.07752901 0.36824407 3 23 Zn
0.81817616 0.60627452 0.36056110 3 24 Zn
0.65084607 0.33526827 0.32432448 2 25 O
0.65069268 0.82784818 0.32476978 2 26 O
0.98439205 0.33710918 0.32506478 2 27 O
0.98441027 0.82902074 0.32468764 2 28 O
0.31791566 0.33530066 0.32419143 2 29 O
0.31799894 0.82789010 0.32479317 2 30 O
0.48433582 0.08315033 0.32385070 2 31 O
0.48440951 0.58387155 0.32053910 2 32 O
0.15102126 0.08372750 0.32353040 2 33 O
0.15059004 0.58367589 0.32098269 2 34 O
0.81775534 0.08380515 0.32352026 2 35 O
0.81809060 0.58376163 0.32112119 2 36 O
0.81798932 0.41284106 0.30868770 3 37 Zn
0.81763650 0.91486017 0.31019762 3 38 Zn
0.15062674 0.41286678 0.30863127 3 39 Zn
0.15112874 0.91480520 0.31015879 3 40 Zn
0.48440959 0.41306146 0.30864606 3 41 Zn
0.48436358 0.91429215 0.31020858 3 42 Zn
0.65080957 0.16198542 0.30892384 3 43 Zn
0.65184633 0.67134155 0.30682891 3 44 Zn
0.31790250 0.16189361 0.30885843 3 45 Zn
0.31696098 0.67138488 0.30689214 3 46 Zn
0.98440367 0.16318657 0.30922505 3 47 Zn
0.98433298 0.67153369 0.30704683 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31890493 0.50981122 0.40260229 1 133 Al
0.64907265 0.50974770 0.40257632 1 134 Al
0.98502934 0.51299125 0.40391530 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 27
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.3040 D
Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7691 -118191.5555 -118191.5748 0.0283 -3.9831
Dipole moment in unit cell = 0.0000 0.0000 -6.0041 D
Electric field for dipole correction = 0.000000 0.000000 0.001660 Ry/Bohr/e
siesta: 2 -118191.7895 -118191.7466 -118191.7660 0.0152 -3.8289
Dipole moment in unit cell = 0.0000 0.0000 -5.6295 D
Electric field for dipole correction = 0.000000 0.000000 0.001556 Ry/Bohr/e
siesta: 3 -118191.7638 -118191.6516 -118191.6709 0.0149 -3.9113
Dipole moment in unit cell = 0.0000 0.0000 -5.5323 D
Electric field for dipole correction = 0.000000 0.000000 0.001529 Ry/Bohr/e
siesta: 4 -118191.7623 -118191.7168 -118191.7362 0.0060 -3.9268
Dipole moment in unit cell = 0.0000 0.0000 -5.5050 D
Electric field for dipole correction = 0.000000 0.000000 0.001522 Ry/Bohr/e
siesta: 5 -118191.7627 -118191.7410 -118191.7603 0.0052 -3.9307
Dipole moment in unit cell = 0.0000 0.0000 -5.4174 D
Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: 6 -118191.7629 -118191.7558 -118191.7752 0.0021 -3.9463
Dipole moment in unit cell = 0.0000 0.0000 -5.4227 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: 7 -118191.7628 -118191.7569 -118191.7763 0.0021 -3.9456
Dipole moment in unit cell = 0.0000 0.0000 -5.4626 D
Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: 8 -118191.7624 -118191.7606 -118191.7800 0.0006 -3.9398
Dipole moment in unit cell = 0.0000 0.0000 -5.4651 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 9 -118191.7623 -118191.7616 -118191.7810 0.0003 -3.9407
Dipole moment in unit cell = 0.0000 0.0000 -5.4643 D
Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7617
siesta: Atomic forces (eV/Ang):
1 -0.007572 -0.080701 -0.099945
2 -0.016224 -0.068331 0.024877
3 0.000538 0.070625 0.020238
4 -0.004833 -0.102088 -0.067604
5 0.023218 -0.018038 0.020912
6 -0.004487 -0.047885 0.005754
7 0.032451 0.035857 -0.051902
8 -0.170194 0.074236 0.009192
9 -0.031013 0.026978 -0.064375
10 0.191266 0.087805 0.023353
11 -0.025266 -0.013209 0.040525
12 0.000587 -0.050732 0.007042
13 0.116180 -0.150843 0.086238
14 0.103335 0.013391 0.036341
15 0.005054 -0.065994 0.009688
16 -0.044238 0.079504 -0.015330
17 -0.120840 -0.166909 0.038844
18 -0.065260 0.019959 0.050712
19 0.003115 0.107111 0.175623
20 0.001337 0.116750 -0.052945
21 -0.034615 0.051349 0.079324
22 -0.011224 0.082009 -0.014381
23 0.031798 0.065916 0.080079
24 0.012155 0.087051 0.038104
25 0.017778 0.016428 0.089196
26 0.015372 0.009637 0.040904
27 -0.003406 -0.059520 -0.007846
28 0.000729 -0.092596 0.023054
29 -0.027200 0.009603 0.081129
30 -0.013872 0.016373 0.048883
31 0.000165 -0.005052 -0.026328
32 0.003608 -0.005095 0.044116
33 0.044184 -0.013504 0.021515
34 0.057688 -0.057688 0.004270
35 -0.043399 -0.017934 0.027552
36 -0.053375 -0.067780 -0.011550
37 -0.009871 -0.008042 0.026927
38 0.010465 -0.048361 0.062577
39 0.016726 -0.020597 0.030121
40 -0.013538 -0.045761 0.056762
41 0.013854 -0.049538 -0.023430
42 -0.000415 -0.003041 0.038123
43 -0.005715 -0.008956 -0.024912
44 -0.044934 0.026235 0.028042
45 0.008006 -0.004615 0.013914
46 0.043685 0.021352 0.016874
47 -0.001705 -0.080671 -0.026744
48 -0.005644 0.082281 0.037889
49 0.001195 0.026867 0.373398
50 -0.013848 -0.121004 0.572031
51 -0.004769 0.020535 0.348325
52 0.012948 -0.113868 0.568243
53 0.003909 0.019374 0.321543
54 0.002024 -0.116572 0.591618
55 -0.012610 0.171670 0.631309
56 0.013389 -0.057090 0.008072
57 -0.002482 0.192962 0.609390
58 -0.007222 -0.075366 -0.026480
59 0.008293 0.169634 0.611467
60 -0.009632 -0.057838 -0.018240
61 -0.004114 -0.010012 0.037604
62 0.000679 0.026712 -0.182216
63 0.008301 -0.008884 0.012992
64 -0.004175 0.024982 -0.172589
65 0.004484 -0.013468 0.033714
66 0.010799 0.032278 -0.176230
67 0.003389 -0.203557 -0.291014
68 -0.006214 0.184689 -0.207854
69 0.003405 -0.220421 -0.294790
70 0.000459 0.189470 -0.193360
71 -0.003386 -0.207407 -0.290401
72 0.008502 0.200448 -0.210897
73 0.000636 0.014597 -0.009695
74 -0.001769 -0.006450 0.104836
75 0.001420 0.014176 -0.003603
76 0.004978 -0.004496 0.109133
77 0.002431 0.014267 -0.009424
78 0.001739 -0.008978 0.098622
79 -0.000130 0.045666 0.103910
80 0.001704 -0.039242 0.054809
81 0.000176 0.047087 0.098157
82 -0.000042 -0.038972 0.052929
83 0.002643 0.045182 0.105536
84 -0.000206 -0.042407 0.061924
85 0.000140 -0.003299 0.070168
86 0.001797 0.079053 0.024292
87 -0.002626 0.001507 0.074245
88 -0.004285 0.078076 0.028181
89 0.000373 -0.005324 0.075340
90 -0.000504 0.078030 0.028026
91 0.000005 -0.031143 -0.161902
92 -0.000815 -0.005729 -0.123986
93 0.001148 -0.033057 -0.167586
94 0.001790 -0.006245 -0.123628
95 -0.002083 -0.034020 -0.169425
96 -0.001508 -0.000835 -0.122020
97 0.000399 0.032858 0.163634
98 0.001156 0.010636 0.180481
99 -0.000160 0.033595 0.164075
100 0.000047 0.011268 0.180577
101 0.000318 0.032458 0.164182
102 0.000404 0.010713 0.181324
103 0.001975 -0.014729 0.040180
104 0.001932 -0.024420 0.019354
105 -0.001086 -0.014688 0.038687
106 -0.000683 -0.023833 0.017239
107 -0.000486 -0.013679 0.039399
108 -0.000083 -0.023148 0.020683
109 -0.000157 -0.171302 -0.168319
110 -0.000020 -0.163716 -0.182613
111 -0.000018 -0.170318 -0.168497
112 -0.000138 -0.163244 -0.182064
113 -0.000897 -0.169685 -0.169205
114 -0.000763 -0.163919 -0.182605
115 -0.000256 0.057481 -0.209020
116 -0.001035 0.079634 -0.204414
117 -0.000362 0.057122 -0.207952
118 -0.000764 0.077932 -0.205536
119 0.000312 0.054969 -0.209751
120 -0.000069 0.079166 -0.204053
121 -0.000093 0.070482 -0.342456
122 -0.000149 0.062522 -0.337568
123 -0.000002 0.071383 -0.336886
124 0.000235 0.063435 -0.334252
125 -0.000004 0.069830 -0.350391
126 0.000129 0.061234 -0.348934
127 -0.000021 -0.029384 -0.205217
128 0.000025 -0.030801 -0.207346
129 0.000035 -0.030230 -0.210158
130 -0.000045 -0.031253 -0.209548
131 0.000000 -0.028273 -0.196920
132 -0.000046 -0.029183 -0.195738
133 -0.047198 0.063457 0.014712
134 0.048711 0.071239 0.021040
135 0.009698 0.037003 -0.015655
----------------------------------------
Tot 0.025630 -0.228847 -0.533657
----------------------------------------
Max 0.631309
Res 0.120931 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.191266 constrained
Stress-tensor-Voigt (kbar): -18.54 -17.27 -9.70 0.00 -0.64 -0.00
(Free)E + p*V (eV/cell) -118141.5877
Target enthalpy (eV/cell) -118191.7810
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.322 0.909 0.020 0.213 0.331 0.214 0.070 0.038 0.095
0.098 0.064 0.090 0.092 0.090
134 2.315 0.899 0.020 0.214 0.325 0.212 0.071 0.038 0.096
0.099 0.064 0.090 0.094 0.092
135 2.350 0.951 0.019 0.212 0.344 0.222 0.066 0.036 0.086
0.093 0.062 0.089 0.086 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.670 1.812 -0.016 1.775 1.703 1.608 -0.094 -0.077 -0.061
0.005 0.005 0.003 0.003 0.005
2 6.790 1.847 -0.032 1.672 1.899 1.669 -0.083 -0.144 -0.070
0.007 0.006 0.004 0.007 0.006
3 6.770 1.854 -0.032 1.609 1.895 1.703 -0.064 -0.139 -0.086
0.005 0.006 0.004 0.006 0.007
4 6.767 1.833 -0.031 1.793 1.695 1.732 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
5 6.766 1.858 -0.033 1.607 1.884 1.705 -0.063 -0.136 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.663 1.814 -0.016 1.774 1.697 1.603 -0.094 -0.077 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.794 1.845 -0.031 1.675 1.906 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.666 1.816 -0.018 1.774 1.700 1.605 -0.095 -0.078 -0.060
0.006 0.005 0.003 0.003 0.005
10 6.794 1.845 -0.031 1.675 1.906 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.767 1.858 -0.033 1.608 1.884 1.705 -0.063 -0.136 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.802 1.861 -0.044 1.801 1.698 1.759 -0.111 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.798 1.859 -0.041 1.744 1.744 1.765 -0.098 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.799 1.861 -0.043 1.801 1.698 1.756 -0.110 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.743 1.747 1.761 -0.098 -0.106 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.804 1.861 -0.045 1.802 1.699 1.760 -0.111 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
30 6.798 1.859 -0.041 1.744 1.744 1.765 -0.098 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.795 1.860 -0.041 1.742 1.767 1.738 -0.099 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.862 -0.047 1.775 1.718 1.788 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.800 1.860 -0.042 1.743 1.771 1.738 -0.099 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.821 1.861 -0.046 1.778 1.716 1.788 -0.108 -0.094 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.742 1.772 1.738 -0.099 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
36 6.819 1.861 -0.046 1.778 1.714 1.788 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.008 0.007
49 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.817 1.855 -0.041 1.765 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.778 1.750 1.774 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.042 1.765 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.831 1.854 -0.043 1.778 1.752 1.773 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.765 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.817 1.856 -0.042 1.758 1.758 1.766 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.757 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.758 1.758 1.766 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -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 1.761 -0.096 -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 11.293 0.468 0.253 1.982 1.966 1.967 1.983 1.963 0.006
0.009 0.010 0.007 0.005 0.240 0.242 0.193
14 11.215 0.365 0.242 1.969 1.983 1.975 1.978 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.265
15 11.289 0.469 0.242 1.982 1.969 1.968 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.241 0.243 0.193
16 11.208 0.360 0.241 1.968 1.983 1.974 1.978 1.972 0.005
0.003 0.007 0.007 0.006 0.199 0.240 0.263
17 11.291 0.465 0.253 1.982 1.966 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.240 0.242 0.193
18 11.215 0.365 0.242 1.969 1.983 1.975 1.978 1.972 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.264
19 11.191 0.355 0.228 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.238 0.231 0.229
20 11.178 0.364 0.277 1.979 1.978 1.964 1.973 1.976 0.003
0.007 0.008 0.009 0.005 0.190 0.218 0.228
21 11.189 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.230 0.229
22 11.176 0.368 0.272 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.225
23 11.189 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.230 0.229
24 11.176 0.369 0.271 1.978 1.978 1.964 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.192 0.216 0.225
37 11.175 0.355 0.225 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
38 11.215 0.408 0.198 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.228
39 11.173 0.352 0.226 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
40 11.215 0.408 0.199 1.977 1.979 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.227 0.228
41 11.170 0.348 0.228 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.225 0.229 0.228
42 11.218 0.410 0.198 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.227 0.229
43 11.212 0.398 0.208 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.242
44 11.177 0.320 0.250 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.235 0.227
45 11.212 0.396 0.209 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.221 0.228 0.242
46 11.177 0.318 0.251 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
47 11.212 0.401 0.205 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.221 0.227 0.242
48 11.178 0.321 0.249 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.227
61 11.171 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
63 11.171 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.171 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 326 MB
siesta: ==============================
Begin CG move = 27
==============================
outcoor: Atomic coordinates (fractional):
0.48442608 0.44314010 0.38845250 2 1 O
0.48451138 0.90949538 0.38012920 2 2 O
0.98431910 0.16392653 0.38002169 2 3 O
0.98463061 0.64835126 0.38270349 2 4 O
0.65090288 0.16249720 0.38096415 2 5 O
0.65075820 0.64724467 0.38260372 2 6 O
0.81777079 0.44397275 0.38922801 2 7 O
0.81938929 0.90921665 0.37950574 2 8 O
0.15102068 0.44341685 0.38849653 2 9 O
0.14919227 0.90941606 0.37954466 2 10 O
0.31786911 0.16241578 0.38096693 2 11 O
0.31780193 0.64737805 0.38252628 2 12 O
0.64832105 0.31311297 0.36519613 3 13 Zn
0.65084925 0.83835925 0.36837754 3 14 Zn
0.98446759 0.31888713 0.36553480 3 15 Zn
0.98482473 0.83749424 0.36907603 3 16 Zn
0.32011340 0.31218764 0.36484419 3 17 Zn
0.31750445 0.83827244 0.36843398 3 18 Zn
0.48433368 0.07540286 0.36908968 3 19 Zn
0.48427316 0.61149465 0.36010999 3 20 Zn
0.15069809 0.07783238 0.36836635 3 21 Zn
0.15142619 0.60430507 0.36024469 3 22 Zn
0.81803127 0.07732033 0.36839329 3 23 Zn
0.81735466 0.60446056 0.36040100 3 24 Zn
0.65093392 0.33480407 0.32454288 2 25 O
0.65078149 0.82794561 0.32468759 2 26 O
0.98442405 0.33607902 0.32507201 2 27 O
0.98439084 0.83062717 0.32514428 2 28 O
0.31786133 0.33477718 0.32435455 2 29 O
0.31791572 0.82799639 0.32472652 2 30 O
0.48424258 0.08301611 0.32428198 2 31 O
0.48440114 0.58325737 0.32069454 2 32 O
0.15170000 0.08349771 0.32399623 2 33 O
0.14989935 0.58412081 0.32085298 2 34 O
0.81718095 0.08347369 0.32402006 2 35 O
0.81878339 0.58421121 0.32105966 2 36 O
0.81835021 0.41231634 0.30878448 3 37 Zn
0.81746598 0.91481116 0.31047376 3 38 Zn
0.15005545 0.41248238 0.30872913 3 39 Zn
0.15131250 0.91479289 0.31044512 3 40 Zn
0.48436423 0.41334593 0.30878005 3 41 Zn
0.48435901 0.91393013 0.31048309 3 42 Zn
0.65044223 0.16210185 0.30903469 3 43 Zn
0.65206265 0.67131992 0.30682907 3 44 Zn
0.31825956 0.16197089 0.30892816 3 45 Zn
0.31676613 0.67145302 0.30692505 3 46 Zn
0.98439838 0.15926340 0.30931969 3 47 Zn
0.98435605 0.67169134 0.30712812 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.32009105 0.50897770 0.40255115 1 133 Al
0.64746953 0.50897141 0.40255880 1 134 Al
0.98515147 0.51355658 0.40392452 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 28
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.1408 D
Electric field for dipole correction = 0.000000 0.000000 0.001421 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7231 -118191.3911 -118191.4105 0.0241 -4.0694
Dipole moment in unit cell = 0.0000 0.0000 -6.8860 D
Electric field for dipole correction = 0.000000 0.000000 0.001903 Ry/Bohr/e
siesta: 2 -118191.7909 -118191.6577 -118191.6771 0.0341 -3.7111
Dipole moment in unit cell = 0.0000 0.0000 -5.9105 D
Electric field for dipole correction = 0.000000 0.000000 0.001634 Ry/Bohr/e
siesta: 3 -118191.7084 -118191.5263 -118191.5456 0.0125 -3.9113
Dipole moment in unit cell = 0.0000 0.0000 -5.7915 D
Electric field for dipole correction = 0.000000 0.000000 0.001601 Ry/Bohr/e
siesta: 4 -118191.7057 -118191.5739 -118191.5932 0.0091 -3.9302
Dipole moment in unit cell = 0.0000 0.0000 -5.5160 D
Electric field for dipole correction = 0.000000 0.000000 0.001525 Ry/Bohr/e
siesta: 5 -118191.7061 -118191.6698 -118191.6892 0.0101 -3.9750
Dipole moment in unit cell = 0.0000 0.0000 -5.4728 D
Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e
siesta: 6 -118191.7049 -118191.6908 -118191.7102 0.0043 -3.9837
Dipole moment in unit cell = 0.0000 0.0000 -5.4720 D
Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e
siesta: 7 -118191.7050 -118191.6919 -118191.7113 0.0045 -3.9839
Dipole moment in unit cell = 0.0000 0.0000 -5.5146 D
Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e
siesta: 8 -118191.7042 -118191.7000 -118191.7194 0.0009 -3.9785
Dipole moment in unit cell = 0.0000 0.0000 -5.5128 D
Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e
siesta: 9 -118191.7042 -118191.7014 -118191.7208 0.0006 -3.9802
Dipole moment in unit cell = 0.0000 0.0000 -5.5175 D
Electric field for dipole correction = 0.000000 0.000000 0.001525 Ry/Bohr/e
siesta: 10 -118191.7041 -118191.7023 -118191.7217 0.0004 -3.9803
Dipole moment in unit cell = 0.0000 0.0000 -5.5167 D
Electric field for dipole correction = 0.000000 0.000000 0.001525 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7030
siesta: Atomic forces (eV/Ang):
1 -0.040970 -0.234976 -0.163278
2 -0.066285 -0.271993 -0.028358
3 -0.010108 0.299751 -0.101787
4 -0.010324 -0.253372 -0.120443
5 0.006786 0.056064 -0.105167
6 0.001850 -0.204227 -0.018467
7 -0.018589 0.053925 -0.016897
8 -0.570260 0.136431 0.016404
9 0.012551 0.029512 0.010677
10 0.663052 0.226485 0.045273
11 -0.000671 0.064068 -0.083009
12 -0.011622 -0.218846 -0.014895
13 0.198680 -0.360049 0.035230
14 0.220904 0.102028 0.116896
15 0.001211 -0.389774 0.305607
16 -0.153471 -0.171438 0.029772
17 -0.209358 -0.323057 0.077883
18 -0.101177 0.137820 0.151081
19 0.021426 0.341094 0.297357
20 0.018207 0.114442 -0.259657
21 0.019110 -0.015853 0.221232
22 -0.152994 0.324152 0.121760
23 -0.031737 0.085972 0.226617
24 0.136642 0.325668 0.208523
25 0.003338 0.060932 0.110976
26 -0.001300 -0.032777 0.122993
27 -0.013606 -0.084443 -0.134962
28 0.005660 -0.347948 -0.118469
29 -0.031875 0.056619 0.103194
30 -0.000033 -0.015844 0.136709
31 0.009538 -0.009080 -0.132851
32 0.004706 0.113063 0.121001
33 0.084927 -0.001506 -0.087978
34 0.154502 -0.148640 -0.041694
35 -0.096198 0.000261 -0.097491
36 -0.143828 -0.169829 -0.095655
37 -0.075412 0.069526 -0.030601
38 0.059058 -0.051129 0.069900
39 0.118113 0.018276 -0.005431
40 -0.067349 -0.054062 0.066680
41 0.026351 -0.170379 -0.073207
42 0.001434 0.087426 0.014472
43 0.035344 -0.067497 -0.013756
44 -0.116541 0.003110 0.039509
45 -0.028362 -0.058226 -0.007671
46 0.120721 -0.021036 -0.001421
47 -0.004904 0.436098 -0.082121
48 -0.017654 0.311331 0.020222
49 -0.001493 0.021594 0.422500
50 -0.010484 -0.106626 0.642761
51 -0.002951 0.013735 0.394172
52 0.009686 -0.098749 0.643003
53 0.004902 0.011713 0.378295
54 0.001936 -0.109633 0.655192
55 -0.011411 0.167711 0.690860
56 0.009605 -0.064332 0.023857
57 -0.002668 0.157409 0.680236
58 -0.009052 -0.066972 0.018000
59 0.007363 0.165117 0.660994
60 -0.004060 -0.063584 0.009331
61 -0.008737 -0.027788 0.026001
62 0.005292 0.025849 -0.177804
63 0.009294 -0.032709 0.012834
64 -0.006577 0.022896 -0.172029
65 0.008171 -0.031825 0.021546
66 0.008793 0.031500 -0.169680
67 0.003010 -0.193044 -0.286212
68 -0.003642 0.197608 -0.193858
69 0.004519 -0.216959 -0.278643
70 0.000781 0.196855 -0.180158
71 -0.004558 -0.198761 -0.286433
72 0.005564 0.215831 -0.197386
73 -0.000135 0.018911 -0.009487
74 -0.002201 -0.007964 0.105350
75 0.001347 0.018488 -0.002957
76 0.005330 -0.005383 0.109523
77 0.003265 0.018736 -0.009027
78 0.001870 -0.010501 0.098354
79 -0.000207 0.044217 0.105588
80 0.001433 -0.040311 0.050259
81 -0.000021 0.044553 0.101995
82 -0.000107 -0.039382 0.047525
83 0.002868 0.043972 0.107174
84 0.000184 -0.043860 0.058045
85 0.000111 -0.005031 0.068362
86 0.002072 0.081507 0.025164
87 -0.002595 0.000439 0.072235
88 -0.004501 0.080158 0.028376
89 0.000374 -0.006423 0.073556
90 -0.000562 0.080022 0.027634
91 0.000648 -0.029677 -0.162317
92 -0.001046 -0.008094 -0.121867
93 0.000533 -0.031863 -0.168240
94 0.002238 -0.008457 -0.121571
95 -0.002104 -0.033076 -0.169767
96 -0.001727 -0.002992 -0.119721
97 0.000389 0.033238 0.164027
98 0.001186 0.009991 0.180086
99 -0.000162 0.034059 0.164678
100 0.000003 0.010582 0.180173
101 0.000350 0.032829 0.164555
102 0.000425 0.010089 0.181050
103 0.002048 -0.015162 0.040986
104 0.001893 -0.023866 0.018881
105 -0.001070 -0.015070 0.039322
106 -0.000650 -0.023347 0.016877
107 -0.000580 -0.014134 0.040159
108 -0.000068 -0.022585 0.020142
109 -0.000166 -0.171798 -0.168500
110 -0.000065 -0.163125 -0.182634
111 0.000044 -0.170920 -0.168683
112 -0.000136 -0.162566 -0.182031
113 -0.000963 -0.170268 -0.169385
114 -0.000723 -0.163240 -0.182625
115 -0.000237 0.057275 -0.209369
116 -0.001009 0.079785 -0.204103
117 -0.000432 0.056888 -0.208181
118 -0.000736 0.078085 -0.205312
119 0.000357 0.054748 -0.209971
120 -0.000118 0.079294 -0.203778
121 -0.000092 0.070626 -0.342279
122 -0.000153 0.062484 -0.337494
123 0.000002 0.071563 -0.336674
124 0.000229 0.063350 -0.334201
125 -0.000035 0.069981 -0.350180
126 0.000122 0.061171 -0.348869
127 -0.000022 -0.029406 -0.205356
128 0.000027 -0.030811 -0.207497
129 0.000037 -0.030250 -0.210292
130 -0.000046 -0.031265 -0.209701
131 -0.000001 -0.028295 -0.197054
132 -0.000047 -0.029196 -0.195891
133 -0.296712 0.254308 0.059535
134 0.338891 0.275386 0.064163
135 0.006286 0.086923 -0.120085
----------------------------------------
Tot 0.017901 0.210251 0.010754
----------------------------------------
Max 0.690860
Res 0.156866 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.663052 constrained
Stress-tensor-Voigt (kbar): -18.33 -16.76 -9.14 -0.02 -0.71 -0.01
(Free)E + p*V (eV/cell) -118142.9348
Target enthalpy (eV/cell) -118191.7224
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.327 0.914 0.020 0.214 0.330 0.214 0.070 0.038 0.094
0.098 0.064 0.090 0.091 0.089
134 2.317 0.901 0.020 0.214 0.324 0.213 0.072 0.039 0.095
0.099 0.065 0.091 0.093 0.091
135 2.352 0.957 0.018 0.212 0.344 0.223 0.067 0.036 0.085
0.092 0.061 0.089 0.084 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.685 1.816 -0.021 1.780 1.710 1.621 -0.097 -0.080 -0.065
0.006 0.005 0.003 0.003 0.005
2 6.789 1.848 -0.032 1.674 1.894 1.671 -0.082 -0.143 -0.071
0.007 0.006 0.004 0.007 0.006
3 6.765 1.856 -0.032 1.608 1.891 1.701 -0.065 -0.138 -0.085
0.005 0.006 0.005 0.006 0.007
4 6.762 1.832 -0.029 1.787 1.692 1.733 -0.112 -0.082 -0.090
0.008 0.008 0.005 0.004 0.006
5 6.760 1.860 -0.033 1.603 1.878 1.705 -0.062 -0.136 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.762 1.832 -0.030 1.787 1.694 1.730 -0.112 -0.082 -0.089
0.008 0.008 0.005 0.004 0.006
7 6.661 1.815 -0.016 1.775 1.696 1.600 -0.094 -0.077 -0.059
0.006 0.005 0.003 0.003 0.005
8 6.793 1.845 -0.031 1.676 1.903 1.668 -0.084 -0.144 -0.070
0.007 0.006 0.004 0.007 0.006
9 6.665 1.818 -0.018 1.775 1.700 1.603 -0.096 -0.078 -0.060
0.006 0.005 0.003 0.003 0.005
10 6.793 1.845 -0.031 1.677 1.902 1.668 -0.084 -0.144 -0.069
0.007 0.006 0.004 0.007 0.006
11 6.760 1.861 -0.033 1.604 1.877 1.705 -0.062 -0.135 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.762 1.832 -0.030 1.787 1.694 1.730 -0.112 -0.082 -0.089
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.044 1.799 1.697 1.759 -0.110 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.800 1.859 -0.042 1.745 1.747 1.765 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.799 1.861 -0.044 1.803 1.696 1.754 -0.111 -0.093 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.793 1.859 -0.040 1.743 1.746 1.756 -0.098 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.801 1.861 -0.044 1.800 1.697 1.760 -0.111 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.800 1.859 -0.042 1.744 1.747 1.765 -0.098 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.793 1.860 -0.041 1.741 1.762 1.738 -0.099 -0.107 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.819 1.862 -0.046 1.773 1.717 1.788 -0.107 -0.094 -0.110
0.007 0.007 0.006 0.007 0.007
33 6.801 1.860 -0.042 1.748 1.767 1.738 -0.100 -0.109 -0.095
0.006 0.008 0.006 0.007 0.006
34 6.823 1.861 -0.047 1.779 1.717 1.788 -0.109 -0.094 -0.109
0.007 0.008 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.748 1.768 1.738 -0.100 -0.109 -0.095
0.006 0.008 0.006 0.007 0.006
36 6.821 1.861 -0.046 1.779 1.715 1.788 -0.109 -0.093 -0.109
0.007 0.008 0.006 0.008 0.007
49 6.829 1.854 -0.043 1.777 1.749 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.815 1.855 -0.041 1.763 1.756 1.760 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.763 1.756 1.760 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.830 1.854 -0.043 1.777 1.751 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.763 1.756 1.760 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.816 1.856 -0.042 1.758 1.757 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.777 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.041 1.757 1.756 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.817 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.298 0.471 0.252 1.982 1.966 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.240 0.243 0.193
14 11.217 0.370 0.239 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.239 0.264
15 11.290 0.472 0.240 1.982 1.969 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.241 0.243 0.193
16 11.201 0.353 0.245 1.968 1.983 1.974 1.978 1.972 0.005
0.003 0.007 0.007 0.006 0.200 0.241 0.261
17 11.295 0.468 0.254 1.982 1.965 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.239 0.243 0.193
18 11.217 0.371 0.238 1.969 1.983 1.975 1.978 1.973 0.005
0.003 0.008 0.007 0.006 0.199 0.239 0.264
19 11.193 0.355 0.228 1.975 1.979 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.239 0.231 0.230
20 11.179 0.364 0.277 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.009 0.005 0.190 0.218 0.228
21 11.192 0.357 0.225 1.975 1.980 1.975 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.238 0.230 0.230
22 11.177 0.371 0.269 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.194 0.215 0.224
23 11.191 0.358 0.225 1.975 1.980 1.975 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.238 0.230 0.229
24 11.176 0.373 0.269 1.977 1.978 1.963 1.974 1.978 0.004
0.007 0.008 0.008 0.005 0.193 0.215 0.225
37 11.178 0.360 0.222 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.224 0.229 0.229
38 11.217 0.409 0.199 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.229
39 11.175 0.357 0.224 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.224 0.229 0.229
40 11.217 0.409 0.199 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.229
41 11.172 0.352 0.226 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.228
42 11.218 0.411 0.197 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.229
43 11.215 0.403 0.205 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.241
44 11.177 0.323 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.234 0.235 0.227
45 11.213 0.400 0.207 1.977 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.241
46 11.177 0.321 0.249 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.227
47 11.214 0.406 0.204 1.976 1.980 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.220 0.227 0.242
48 11.179 0.325 0.247 1.977 1.979 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.236 0.234 0.227
61 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
63 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.174 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 328 MB
siesta: ==============================
Begin CG move = 28
==============================
outcoor: Atomic coordinates (fractional):
0.48429422 0.44224343 0.38872441 2 1 O
0.48439284 0.90976282 0.37979664 2 2 O
0.98431543 0.16377109 0.37963015 2 3 O
0.98455171 0.64762061 0.38276862 2 4 O
0.65103091 0.16318236 0.38033435 2 5 O
0.65064782 0.64640374 0.38238442 2 6 O
0.81784294 0.44337654 0.38946500 2 7 O
0.81836199 0.90952134 0.37910487 2 8 O
0.15092299 0.44303918 0.38887195 2 9 O
0.15034818 0.90967255 0.37918068 2 10 O
0.31777005 0.16308722 0.38028740 2 11 O
0.31798749 0.64641137 0.38231695 2 12 O
0.64959291 0.31380169 0.36484106 3 13 Zn
0.65074635 0.83859776 0.36833963 3 14 Zn
0.98444729 0.31830936 0.36579477 3 15 Zn
0.98456810 0.83727467 0.36849082 3 16 Zn
0.31904279 0.31320700 0.36458470 3 17 Zn
0.31780813 0.83857804 0.36837325 3 18 Zn
0.48441256 0.07713418 0.36874415 3 19 Zn
0.48435849 0.61405145 0.35970496 3 20 Zn
0.15104885 0.07761025 0.36824075 3 21 Zn
0.15062217 0.60625679 0.36041980 3 22 Zn
0.81763874 0.07752826 0.36824460 3 23 Zn
0.81817323 0.60626804 0.36056053 3 24 Zn
0.65084638 0.33526662 0.32432526 2 25 O
0.65069300 0.82784853 0.32476949 2 26 O
0.98439217 0.33710550 0.32506481 2 27 O
0.98441020 0.82902647 0.32468927 2 28 O
0.31791547 0.33529879 0.32419202 2 29 O
0.31799864 0.82789047 0.32479293 2 30 O
0.48433549 0.08314985 0.32385223 2 31 O
0.48440948 0.58386935 0.32053965 2 32 O
0.15102368 0.08372668 0.32353206 2 33 O
0.15058758 0.58367748 0.32098223 2 34 O
0.81775329 0.08380397 0.32352204 2 35 O
0.81809307 0.58376323 0.32112097 2 36 O
0.81799061 0.41283919 0.30868804 3 37 Zn
0.81763589 0.91486000 0.31019860 3 38 Zn
0.15062470 0.41286541 0.30863162 3 39 Zn
0.15112940 0.91480516 0.31015981 3 40 Zn
0.48440943 0.41306248 0.30864654 3 41 Zn
0.48436357 0.91429086 0.31020956 3 42 Zn
0.65080826 0.16198583 0.30892424 3 43 Zn
0.65184710 0.67134147 0.30682891 3 44 Zn
0.31790377 0.16189389 0.30885868 3 45 Zn
0.31696029 0.67138512 0.30689226 3 46 Zn
0.98440365 0.16317258 0.30922538 3 47 Zn
0.98433306 0.67153425 0.30704712 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31890916 0.50980825 0.40260211 1 133 Al
0.64906693 0.50974493 0.40257626 1 134 Al
0.98502977 0.51299327 0.40391533 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.6225 D
Electric field for dipole correction = 0.000000 0.000000 0.001554 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7748 -118192.0639 -118192.0832 0.0259 -3.8902
Dipole moment in unit cell = 0.0000 0.0000 -4.9828 D
Electric field for dipole correction = 0.000000 0.000000 0.001377 Ry/Bohr/e
siesta: 2 -118191.8468 -118191.7384 -118191.7577 0.0244 -4.0524
Dipole moment in unit cell = 0.0000 0.0000 -5.2473 D
Electric field for dipole correction = 0.000000 0.000000 0.001450 Ry/Bohr/e
siesta: 3 -118191.7798 -118191.8792 -118191.8985 0.0128 -3.9855
Dipole moment in unit cell = 0.0000 0.0000 -5.2666 D
Electric field for dipole correction = 0.000000 0.000000 0.001456 Ry/Bohr/e
siesta: 4 -118191.7677 -118191.7908 -118191.8102 0.0076 -3.9823
Dipole moment in unit cell = 0.0000 0.0000 -5.3026 D
Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e
siesta: 5 -118191.7662 -118191.7703 -118191.7897 0.0128 -3.9744
Dipole moment in unit cell = 0.0000 0.0000 -5.5347 D
Electric field for dipole correction = 0.000000 0.000000 0.001530 Ry/Bohr/e
siesta: 6 -118191.7623 -118191.7574 -118191.7767 0.0022 -3.9325
Dipole moment in unit cell = 0.0000 0.0000 -5.5359 D
Electric field for dipole correction = 0.000000 0.000000 0.001530 Ry/Bohr/e
siesta: 7 -118191.7622 -118191.7571 -118191.7765 0.0021 -3.9321
Dipole moment in unit cell = 0.0000 0.0000 -5.4648 D
Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: 8 -118191.7625 -118191.7580 -118191.7774 0.0009 -3.9424
Dipole moment in unit cell = 0.0000 0.0000 -5.4584 D
Electric field for dipole correction = 0.000000 0.000000 0.001509 Ry/Bohr/e
siesta: 9 -118191.7623 -118191.7591 -118191.7785 0.0006 -3.9424
Dipole moment in unit cell = 0.0000 0.0000 -5.4565 D
Electric field for dipole correction = 0.000000 0.000000 0.001508 Ry/Bohr/e
siesta: 10 -118191.7624 -118191.7599 -118191.7793 0.0004 -3.9418
Dipole moment in unit cell = 0.0000 0.0000 -5.4628 D
Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7608
siesta: Atomic forces (eV/Ang):
1 -0.008079 -0.081676 -0.100289
2 -0.016454 -0.069379 0.025049
3 0.000497 0.071329 0.018437
4 -0.004737 -0.102449 -0.068315
5 0.022865 -0.017880 0.019599
6 -0.004751 -0.048799 0.005616
7 0.032570 0.035707 -0.052111
8 -0.170453 0.073901 0.008825
9 -0.030776 0.026401 -0.064624
10 0.191947 0.087926 0.023207
11 -0.024959 -0.012736 0.039021
12 0.000576 -0.051795 0.007104
13 0.116716 -0.151789 0.086500
14 0.103711 0.013648 0.037286
15 0.004878 -0.067750 0.012113
16 -0.044705 0.079225 -0.015967
17 -0.121011 -0.167780 0.039460
18 -0.065256 0.020533 0.051564
19 0.003147 0.108916 0.177085
20 0.001546 0.117770 -0.053796
21 -0.033868 0.051073 0.080925
22 -0.012179 0.083569 -0.013121
23 0.031024 0.066235 0.081601
24 0.013022 0.088485 0.039672
25 0.017534 0.016483 0.089324
26 0.015467 0.009180 0.040543
27 -0.003310 -0.059835 -0.009020
28 0.000791 -0.094840 0.023604
29 -0.027252 0.009516 0.081155
30 -0.013983 0.015960 0.048548
31 0.000260 -0.004832 -0.027671
32 0.003545 -0.004439 0.043958
33 0.044384 -0.013496 0.020484
34 0.057740 -0.058409 0.003860
35 -0.043693 -0.018085 0.026669
36 -0.053379 -0.068530 -0.012216
37 -0.010503 -0.007889 0.026710
38 0.010767 -0.048207 0.062545
39 0.017539 -0.020650 0.029880
40 -0.012144 -0.044472 0.055424
41 0.014020 -0.050096 -0.023254
42 -0.000354 -0.002505 0.037822
43 -0.005362 -0.009378 -0.024229
44 -0.045132 0.026112 0.028327
45 0.007732 -0.005079 0.014642
46 0.043913 0.021149 0.016990
47 -0.001773 -0.077431 -0.026806
48 -0.005739 0.083796 0.037845
49 0.001615 0.026645 0.373383
50 -0.014673 -0.121244 0.571766
51 -0.005129 0.020322 0.348490
52 0.013771 -0.114038 0.568072
53 0.003825 0.019283 0.321435
54 0.002026 -0.116937 0.592135
55 -0.012620 0.171913 0.630940
56 0.013274 -0.056843 0.008287
57 -0.002406 0.193413 0.609171
58 -0.007218 -0.076041 -0.026523
59 0.008239 0.169909 0.611177
60 -0.009520 -0.057649 -0.017851
61 -0.003990 -0.010318 0.037891
62 0.000617 0.026788 -0.182070
63 0.008317 -0.008995 0.013183
64 -0.004151 0.024756 -0.172580
65 0.004340 -0.013793 0.033940
66 0.010844 0.032373 -0.176111
67 0.003492 -0.203511 -0.290718
68 -0.006370 0.184939 -0.207643
69 0.003378 -0.220486 -0.294427
70 0.000451 0.189858 -0.192687
71 -0.003463 -0.207365 -0.290050
72 0.008667 0.200692 -0.210652
73 0.000537 0.014721 -0.009594
74 -0.001778 -0.006404 0.104902
75 0.001431 0.014261 -0.003445
76 0.005016 -0.004466 0.109184
77 0.002513 0.014406 -0.009331
78 0.001747 -0.008945 0.098669
79 -0.000136 0.045522 0.104069
80 0.001688 -0.039189 0.054843
81 0.000173 0.046868 0.098392
82 -0.000046 -0.039000 0.052919
83 0.002640 0.045036 0.105657
84 -0.000186 -0.042345 0.061968
85 0.000142 -0.003342 0.070019
86 0.001801 0.079063 0.024305
87 -0.002640 0.001481 0.074120
88 -0.004284 0.078106 0.028165
89 0.000382 -0.005345 0.075203
90 -0.000510 0.078063 0.028004
91 0.000015 -0.031085 -0.161999
92 -0.000795 -0.005795 -0.124054
93 0.001139 -0.032995 -0.167696
94 0.001779 -0.006309 -0.123707
95 -0.002088 -0.033977 -0.169543
96 -0.001517 -0.000915 -0.122100
97 0.000387 0.032871 0.163577
98 0.001141 0.010660 0.180395
99 -0.000172 0.033599 0.164030
100 0.000047 0.011322 0.180474
101 0.000325 0.032483 0.164119
102 0.000420 0.010737 0.181237
103 0.001951 -0.014733 0.040076
104 0.001935 -0.024385 0.019305
105 -0.001080 -0.014706 0.038611
106 -0.000690 -0.023800 0.017145
107 -0.000473 -0.013710 0.039296
108 -0.000100 -0.023104 0.020637
109 -0.000155 -0.171465 -0.168353
110 -0.000021 -0.163860 -0.182611
111 -0.000017 -0.170479 -0.168538
112 -0.000135 -0.163382 -0.182052
113 -0.000900 -0.169848 -0.169251
114 -0.000769 -0.164064 -0.182593
115 -0.000257 0.057614 -0.208991
116 -0.001031 0.079800 -0.204413
117 -0.000367 0.057255 -0.207931
118 -0.000768 0.078091 -0.205519
119 0.000315 0.055101 -0.209725
120 -0.000069 0.079324 -0.204033
121 -0.000090 0.070371 -0.343080
122 -0.000159 0.062410 -0.338189
123 0.000003 0.071287 -0.337503
124 0.000233 0.063314 -0.334863
125 -0.000006 0.069728 -0.351008
126 0.000131 0.061110 -0.349549
127 -0.000021 -0.029287 -0.204502
128 0.000025 -0.030716 -0.206629
129 0.000035 -0.030133 -0.209442
130 -0.000044 -0.031170 -0.208832
131 0.000001 -0.028175 -0.196204
132 -0.000046 -0.029099 -0.195022
133 -0.047689 0.064717 0.015257
134 0.049784 0.072715 0.021517
135 0.009338 0.037559 -0.015655
----------------------------------------
Tot 0.027692 -0.226253 -0.531325
----------------------------------------
Max 0.630940
Res 0.120985 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.191947 constrained
Stress-tensor-Voigt (kbar): -18.54 -17.27 -9.70 -0.00 -0.64 -0.00
(Free)E + p*V (eV/cell) -118141.5939
Target enthalpy (eV/cell) -118191.7802
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.322 0.909 0.020 0.213 0.331 0.214 0.070 0.038 0.095
0.098 0.064 0.090 0.092 0.090
134 2.315 0.899 0.020 0.214 0.325 0.212 0.071 0.038 0.096
0.099 0.064 0.090 0.094 0.092
135 2.350 0.951 0.019 0.212 0.344 0.222 0.066 0.036 0.086
0.093 0.062 0.089 0.086 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.671 1.812 -0.016 1.775 1.703 1.608 -0.094 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
2 6.790 1.847 -0.032 1.672 1.899 1.669 -0.083 -0.144 -0.070
0.007 0.006 0.004 0.007 0.006
3 6.770 1.854 -0.032 1.608 1.895 1.703 -0.064 -0.139 -0.086
0.005 0.006 0.004 0.006 0.007
4 6.767 1.833 -0.031 1.793 1.695 1.732 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
5 6.766 1.858 -0.033 1.607 1.884 1.705 -0.063 -0.136 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.663 1.814 -0.016 1.774 1.697 1.603 -0.094 -0.077 -0.059
0.005 0.005 0.003 0.003 0.005
8 6.794 1.845 -0.031 1.675 1.906 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
9 6.666 1.816 -0.018 1.774 1.700 1.605 -0.095 -0.078 -0.060
0.006 0.005 0.003 0.003 0.005
10 6.794 1.845 -0.031 1.675 1.906 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
11 6.767 1.858 -0.033 1.608 1.884 1.705 -0.063 -0.136 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.802 1.861 -0.044 1.801 1.698 1.759 -0.111 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.798 1.859 -0.041 1.744 1.744 1.765 -0.098 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.799 1.861 -0.043 1.801 1.698 1.756 -0.110 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.797 1.858 -0.041 1.743 1.747 1.761 -0.098 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.804 1.861 -0.045 1.801 1.699 1.760 -0.111 -0.094 -0.101
0.007 0.007 0.006 0.007 0.006
30 6.798 1.859 -0.041 1.744 1.744 1.766 -0.098 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.796 1.860 -0.041 1.742 1.767 1.738 -0.099 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.862 -0.047 1.775 1.718 1.788 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.800 1.860 -0.042 1.743 1.771 1.738 -0.099 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.821 1.861 -0.046 1.778 1.716 1.788 -0.108 -0.094 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.800 1.860 -0.042 1.742 1.772 1.738 -0.099 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
36 6.820 1.861 -0.046 1.778 1.714 1.788 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.008 0.007
49 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.817 1.855 -0.041 1.765 1.756 1.760 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.777 1.750 1.774 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
52 6.817 1.855 -0.041 1.765 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
53 6.831 1.854 -0.043 1.778 1.752 1.773 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.817 1.855 -0.041 1.765 1.756 1.761 -0.104 -0.104 -0.103
0.007 0.008 0.006 0.007 0.006
55 6.817 1.856 -0.042 1.758 1.758 1.766 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.757 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.818 1.856 -0.042 1.758 1.758 1.766 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.760 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.293 0.468 0.252 1.982 1.966 1.967 1.983 1.963 0.006
0.009 0.010 0.007 0.005 0.240 0.242 0.193
14 11.215 0.365 0.242 1.969 1.983 1.975 1.978 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.265
15 11.289 0.469 0.242 1.982 1.969 1.968 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.241 0.243 0.193
16 11.208 0.360 0.241 1.968 1.983 1.974 1.978 1.972 0.005
0.003 0.007 0.007 0.006 0.199 0.240 0.263
17 11.291 0.465 0.253 1.982 1.966 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.240 0.242 0.193
18 11.215 0.365 0.242 1.969 1.983 1.975 1.978 1.972 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.264
19 11.191 0.355 0.228 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.238 0.231 0.229
20 11.178 0.364 0.277 1.979 1.978 1.964 1.973 1.976 0.004
0.007 0.008 0.009 0.005 0.190 0.218 0.228
21 11.189 0.356 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.230 0.229
22 11.176 0.368 0.272 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.225
23 11.189 0.357 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.230 0.229
24 11.176 0.369 0.271 1.978 1.978 1.964 1.974 1.977 0.004
0.007 0.008 0.008 0.005 0.192 0.216 0.225
37 11.175 0.355 0.225 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
38 11.215 0.408 0.198 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.228
39 11.173 0.352 0.226 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
40 11.215 0.408 0.199 1.977 1.979 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.227 0.228
41 11.170 0.348 0.228 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.225 0.229 0.228
42 11.218 0.410 0.198 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.005 0.237 0.227 0.229
43 11.212 0.398 0.208 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.242
44 11.177 0.320 0.250 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.235 0.227
45 11.212 0.396 0.209 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.221 0.228 0.242
46 11.177 0.318 0.251 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
47 11.212 0.401 0.205 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.221 0.227 0.242
48 11.178 0.321 0.249 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.236 0.235 0.227
61 11.171 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.164 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
63 11.171 0.331 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.171 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
67 11.173 0.340 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
69 11.176 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.231 0.232
71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.178 0.345 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
88 11.170 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.231
89 11.171 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
115 11.169 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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0132
* Maximum dynamic memory allocated = 329 MB
siesta: ==============================
Begin CG move = 29
==============================
outcoor: Atomic coordinates (fractional):
0.48429657 0.44213820 0.38843634 2 1 O
0.48432443 0.90917125 0.37999773 2 2 O
0.98432104 0.16432096 0.37984978 2 3 O
0.98455386 0.64729631 0.38263099 2 4 O
0.65114390 0.16272920 0.38067204 2 5 O
0.65066523 0.64648979 0.38250013 2 6 O
0.81805766 0.44390477 0.38926862 2 7 O
0.81755530 0.90986377 0.37931415 2 8 O
0.15073450 0.44339892 0.38858863 2 9 O
0.15125706 0.91013171 0.37939425 2 10 O
0.31762686 0.16267494 0.38067945 2 11 O
0.31790137 0.64653888 0.38243010 2 12 O
0.64986791 0.31245689 0.36514834 3 13 Zn
0.65159240 0.83857208 0.36841590 3 14 Zn
0.98449463 0.31814105 0.36568668 3 15 Zn
0.98435028 0.83790831 0.36875165 3 16 Zn
0.31863662 0.31159459 0.36477246 3 17 Zn
0.31715920 0.83856537 0.36848277 3 18 Zn
0.48439822 0.07701315 0.36918713 3 19 Zn
0.48432872 0.61358645 0.35981925 3 20 Zn
0.15061780 0.07805805 0.36842742 3 21 Zn
0.15092105 0.60585977 0.36031402 3 22 Zn
0.81806835 0.07786697 0.36844358 3 23 Zn
0.81787371 0.60597408 0.36054415 3 24 Zn
0.65102365 0.33515045 0.32456985 2 25 O
0.65085487 0.82795691 0.32479234 2 26 O
0.98438233 0.33620697 0.32505434 2 27 O
0.98440682 0.82917730 0.32494787 2 28 O
0.31767993 0.33510749 0.32439707 2 29 O
0.31785088 0.82804822 0.32483574 2 30 O
0.48429215 0.08305248 0.32401907 2 31 O
0.48443261 0.58354123 0.32068334 2 32 O
0.15169430 0.08352527 0.32379030 2 33 O
0.15069481 0.58350565 0.32092514 2 34 O
0.81713872 0.08352262 0.32380638 2 35 O
0.81802032 0.58352641 0.32107212 2 36 O
0.81808549 0.41253163 0.30877649 3 37 Zn
0.81763560 0.91451581 0.31042978 3 38 Zn
0.15048151 0.41254127 0.30872549 3 39 Zn
0.15112556 0.91450363 0.31038490 3 40 Zn
0.48449496 0.41286788 0.30867566 3 41 Zn
0.48435863 0.91409819 0.31040164 3 42 Zn
0.65058850 0.16198013 0.30894059 3 43 Zn
0.65160595 0.67150448 0.30687288 3 44 Zn
0.31813672 0.16189771 0.30891527 3 45 Zn
0.31720252 0.67155880 0.30693458 3 46 Zn
0.98438748 0.16075044 0.30922987 3 47 Zn
0.98430024 0.67216778 0.30714528 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31911994 0.50983305 0.40260088 1 133 Al
0.64866947 0.50985071 0.40260108 1 134 Al
0.98516082 0.51351775 0.40389556 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 30
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.1929 D
Electric field for dipole correction = 0.000000 0.000000 0.001435 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7912 -118191.6210 -118191.6404 0.0250 -4.0012
Dipole moment in unit cell = 0.0000 0.0000 -6.6443 D
Electric field for dipole correction = 0.000000 0.000000 0.001836 Ry/Bohr/e
siesta: 2 -118191.8130 -118191.7595 -118191.7788 0.0289 -3.7515
Dipole moment in unit cell = 0.0000 0.0000 -5.7222 D
Electric field for dipole correction = 0.000000 0.000000 0.001582 Ry/Bohr/e
siesta: 3 -118191.7825 -118191.6789 -118191.6982 0.0154 -3.9095
Dipole moment in unit cell = 0.0000 0.0000 -5.7399 D
Electric field for dipole correction = 0.000000 0.000000 0.001587 Ry/Bohr/e
siesta: 4 -118191.7828 -118191.7076 -118191.7269 0.0109 -3.9059
Dipole moment in unit cell = 0.0000 0.0000 -5.4174 D
Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: 5 -118191.7846 -118191.7548 -118191.7742 0.0040 -3.9601
Dipole moment in unit cell = 0.0000 0.0000 -5.4603 D
Electric field for dipole correction = 0.000000 0.000000 0.001509 Ry/Bohr/e
siesta: 6 -118191.7834 -118191.7756 -118191.7950 0.0010 -3.9509
Dipole moment in unit cell = 0.0000 0.0000 -5.4521 D
Electric field for dipole correction = 0.000000 0.000000 0.001507 Ry/Bohr/e
siesta: 7 -118191.7834 -118191.7778 -118191.7971 0.0011 -3.9520
Dipole moment in unit cell = 0.0000 0.0000 -5.4667 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 8 -118191.7831 -118191.7815 -118191.8009 0.0005 -3.9493
Dipole moment in unit cell = 0.0000 0.0000 -5.4685 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 9 -118191.7831 -118191.7816 -118191.8009 0.0005 -3.9490
Dipole moment in unit cell = 0.0000 0.0000 -5.4671 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 10 -118191.7831 -118191.7824 -118191.8018 0.0005 -3.9502
Dipole moment in unit cell = 0.0000 0.0000 -5.4682 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7825
siesta: Atomic forces (eV/Ang):
1 -0.008092 -0.077718 -0.054455
2 0.031037 -0.092478 -0.048854
3 -0.006062 0.037882 0.046648
4 0.010259 -0.002569 -0.082576
5 0.028162 -0.126481 0.070783
6 -0.004517 -0.019369 -0.034327
7 -0.006310 0.028554 -0.030682
8 0.059232 0.108595 0.056913
9 -0.001141 0.013885 -0.011137
10 -0.097010 0.086990 0.041881
11 -0.022106 -0.111658 0.078266
12 -0.009648 -0.037426 -0.038019
13 0.089374 -0.034803 -0.036447
14 -0.233390 -0.016926 0.051285
15 0.001449 0.010313 0.064266
16 0.056281 0.018811 0.122948
17 -0.086094 0.021464 0.015879
18 0.189780 -0.020023 0.062423
19 -0.000541 0.040262 0.219140
20 0.004344 0.144135 -0.058375
21 0.032211 -0.031993 0.127985
22 -0.036097 0.125708 -0.005654
23 -0.028840 0.021247 0.127395
24 0.026901 0.099488 0.014817
25 -0.011329 0.004670 0.087196
26 -0.001477 -0.022670 0.081103
27 -0.003951 -0.077103 -0.060033
28 0.001833 -0.092817 0.040601
29 0.013305 0.013880 0.057616
30 0.000641 -0.026203 0.078847
31 0.012064 0.001520 -0.021900
32 -0.001596 0.023324 -0.001021
33 0.001878 -0.028908 -0.013296
34 0.040152 -0.030290 -0.036334
35 -0.015791 -0.028892 -0.019477
36 -0.041195 -0.025819 -0.002755
37 -0.019797 0.013729 -0.016563
38 0.003646 -0.016813 0.052234
39 0.030231 0.003387 0.001022
40 -0.001511 -0.019589 0.055285
41 -0.001029 -0.050525 0.018346
42 -0.002943 0.057349 0.045847
43 0.014734 -0.010517 -0.001104
44 -0.024492 -0.036774 0.006996
45 -0.010224 -0.012996 -0.022133
46 0.032905 -0.037695 -0.006978
47 -0.001970 0.319173 -0.025631
48 -0.005144 -0.074037 -0.042582
49 -0.004592 0.017276 0.401932
50 -0.006191 -0.116173 0.642235
51 0.000100 0.012203 0.380190
52 0.004655 -0.109735 0.638105
53 0.004369 0.012229 0.352984
54 0.002725 -0.117056 0.639077
55 -0.010731 0.171885 0.656278
56 0.006728 -0.056254 0.035835
57 -0.003838 0.165364 0.642313
58 -0.007143 -0.063737 0.029188
59 0.007821 0.169467 0.640237
60 -0.002851 -0.056941 0.009718
61 -0.006311 -0.021402 0.029692
62 0.003420 0.022333 -0.168949
63 0.005072 -0.024047 0.015281
64 -0.004050 0.029965 -0.173195
65 0.009914 -0.022930 0.027619
66 0.007845 0.027304 -0.162941
67 -0.007260 -0.198264 -0.289671
68 -0.002881 0.190447 -0.200238
69 0.003936 -0.209758 -0.278371
70 0.000579 0.190844 -0.193079
71 0.006830 -0.199008 -0.291210
72 0.005057 0.205784 -0.203424
73 -0.000031 0.016836 -0.007865
74 -0.002193 -0.006619 0.103139
75 0.001938 0.016686 -0.002793
76 0.005004 -0.006168 0.109825
77 0.002605 0.016224 -0.008355
78 0.002110 -0.009019 0.096921
79 0.001312 0.044669 0.104084
80 0.001203 -0.039113 0.052153
81 0.000023 0.044083 0.098253
82 -0.000080 -0.038160 0.049614
83 0.001326 0.043659 0.106567
84 0.000375 -0.042201 0.059181
85 0.000407 -0.002958 0.068670
86 0.001832 0.079647 0.025496
87 -0.002597 0.001617 0.073378
88 -0.005031 0.078841 0.028752
89 0.000073 -0.005376 0.073628
90 0.000209 0.078819 0.028641
91 -0.000051 -0.030146 -0.161010
92 -0.001009 -0.007467 -0.123112
93 0.001487 -0.031935 -0.166818
94 0.001989 -0.008262 -0.122829
95 -0.002366 -0.033633 -0.170209
96 -0.001515 -0.002375 -0.120696
97 0.000415 0.032885 0.163900
98 0.001316 0.010426 0.180115
99 -0.000232 0.033541 0.164404
100 0.000034 0.011101 0.179914
101 0.000382 0.032523 0.164537
102 0.000256 0.010492 0.180957
103 0.001912 -0.015081 0.040309
104 0.001904 -0.023961 0.019138
105 -0.001029 -0.014929 0.038840
106 -0.000669 -0.023466 0.017070
107 -0.000481 -0.014004 0.039459
108 -0.000065 -0.022721 0.020387
109 -0.000200 -0.171607 -0.168468
110 -0.000032 -0.163457 -0.182551
111 -0.000007 -0.170681 -0.168668
112 -0.000230 -0.162979 -0.181834
113 -0.000870 -0.170032 -0.169438
114 -0.000663 -0.163630 -0.182371
115 -0.000228 0.057626 -0.209044
116 -0.001008 0.079540 -0.204164
117 -0.000352 0.057258 -0.208033
118 -0.000732 0.077891 -0.205363
119 0.000274 0.055087 -0.209764
120 -0.000128 0.079135 -0.203877
121 -0.000078 0.070443 -0.342504
122 -0.000153 0.062522 -0.337738
123 -0.000016 0.071378 -0.336931
124 0.000206 0.063420 -0.334427
125 -0.000020 0.069800 -0.350442
126 0.000162 0.061225 -0.349123
127 -0.000020 -0.029376 -0.205062
128 0.000025 -0.030769 -0.207208
129 0.000036 -0.030222 -0.210006
130 -0.000052 -0.031223 -0.209410
131 -0.000002 -0.028267 -0.196767
132 -0.000039 -0.029156 -0.195600
133 -0.082085 0.027546 0.004688
134 0.085983 0.033991 0.018645
135 0.012876 -0.032313 -0.025967
----------------------------------------
Tot 0.034736 -0.121323 -0.032779
----------------------------------------
Max 0.656278
Res 0.125767 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.319173 constrained
Stress-tensor-Voigt (kbar): -18.38 -17.41 -9.26 0.00 -0.53 -0.01
(Free)E + p*V (eV/cell) -118142.1107
Target enthalpy (eV/cell) -118191.8019
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.325 0.912 0.020 0.213 0.333 0.215 0.070 0.038 0.094
0.098 0.063 0.089 0.092 0.089
134 2.318 0.902 0.020 0.214 0.327 0.213 0.070 0.038 0.096
0.099 0.064 0.090 0.093 0.091
135 2.348 0.951 0.019 0.212 0.346 0.222 0.066 0.036 0.085
0.092 0.061 0.089 0.085 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.671 1.813 -0.017 1.775 1.706 1.608 -0.094 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
2 6.788 1.847 -0.031 1.672 1.897 1.669 -0.083 -0.143 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.771 1.854 -0.032 1.611 1.894 1.702 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
4 6.770 1.833 -0.031 1.795 1.697 1.733 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
5 6.768 1.858 -0.033 1.609 1.884 1.705 -0.062 -0.136 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.770 1.832 -0.031 1.795 1.698 1.731 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.663 1.814 -0.016 1.774 1.698 1.603 -0.095 -0.077 -0.059
0.005 0.005 0.003 0.003 0.005
8 6.795 1.845 -0.031 1.676 1.906 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.007 0.006
9 6.667 1.817 -0.018 1.774 1.702 1.605 -0.096 -0.078 -0.061
0.006 0.005 0.003 0.003 0.005
10 6.794 1.845 -0.031 1.676 1.905 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.007 0.006
11 6.768 1.859 -0.033 1.610 1.881 1.705 -0.063 -0.136 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.800 1.861 -0.044 1.800 1.697 1.758 -0.111 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.799 1.859 -0.041 1.745 1.746 1.764 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.799 1.861 -0.043 1.802 1.696 1.755 -0.111 -0.093 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.743 1.748 1.762 -0.098 -0.106 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.803 1.861 -0.044 1.801 1.698 1.760 -0.111 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.799 1.859 -0.041 1.745 1.746 1.764 -0.098 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.793 1.860 -0.041 1.740 1.765 1.737 -0.099 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.862 -0.046 1.775 1.718 1.789 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.800 1.860 -0.042 1.745 1.769 1.738 -0.100 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.821 1.861 -0.046 1.777 1.716 1.788 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.799 1.860 -0.042 1.745 1.769 1.738 -0.100 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
36 6.819 1.861 -0.046 1.776 1.715 1.788 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.815 1.855 -0.041 1.764 1.755 1.760 -0.103 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.764 1.755 1.760 -0.104 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.831 1.854 -0.043 1.778 1.751 1.773 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.816 1.855 -0.041 1.764 1.755 1.760 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.817 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.776 1.759 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.817 1.856 -0.042 1.758 1.758 1.766 -0.102 -0.107 -0.103
0.007 0.008 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.290 0.463 0.254 1.982 1.965 1.967 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.239 0.243 0.193
14 11.214 0.364 0.243 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.265
15 11.287 0.465 0.243 1.982 1.968 1.967 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.241 0.243 0.194
16 11.209 0.365 0.239 1.968 1.984 1.975 1.978 1.972 0.005
0.003 0.007 0.007 0.006 0.199 0.239 0.262
17 11.288 0.460 0.256 1.983 1.965 1.967 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.239 0.243 0.193
18 11.213 0.364 0.242 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.265
19 11.192 0.357 0.227 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.238 0.230 0.229
20 11.176 0.361 0.278 1.979 1.978 1.964 1.973 1.976 0.003
0.007 0.008 0.009 0.005 0.190 0.218 0.228
21 11.189 0.354 0.227 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.238 0.230 0.229
22 11.175 0.368 0.272 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.224
23 11.188 0.354 0.226 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.230 0.229
24 11.176 0.369 0.271 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.225
37 11.176 0.357 0.223 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
38 11.216 0.409 0.198 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
39 11.174 0.354 0.225 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
40 11.216 0.409 0.198 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
41 11.172 0.352 0.225 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.228
42 11.218 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
43 11.214 0.400 0.206 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.242
44 11.178 0.322 0.249 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
45 11.213 0.397 0.208 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.229 0.242
46 11.178 0.320 0.250 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
47 11.214 0.405 0.204 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.241
48 11.179 0.324 0.247 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
61 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
63 11.172 0.332 0.236 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 330 MB
siesta: ==============================
Begin CG move = 30
==============================
outcoor: Atomic coordinates (fractional):
0.48430033 0.44196982 0.38797543 2 1 O
0.48421496 0.90822474 0.38031947 2 2 O
0.98433000 0.16520075 0.38020118 2 3 O
0.98455730 0.64677744 0.38241079 2 4 O
0.65132467 0.16200414 0.38121235 2 5 O
0.65069308 0.64662748 0.38268527 2 6 O
0.81840122 0.44474993 0.38895441 2 7 O
0.81626460 0.91041167 0.37964901 2 8 O
0.15043292 0.44397451 0.38813531 2 9 O
0.15271126 0.91086636 0.37973596 2 10 O
0.31739777 0.16201529 0.38130673 2 11 O
0.31776356 0.64674289 0.38261115 2 12 O
0.65030791 0.31030521 0.36563999 3 13 Zn
0.65294607 0.83853098 0.36853793 3 14 Zn
0.98457037 0.31787177 0.36551373 3 15 Zn
0.98400177 0.83892212 0.36916898 3 16 Zn
0.31798677 0.30901472 0.36507288 3 17 Zn
0.31612091 0.83854510 0.36865802 3 18 Zn
0.48437527 0.07681951 0.36989588 3 19 Zn
0.48428108 0.61284245 0.36000212 3 20 Zn
0.14992812 0.07877454 0.36872610 3 21 Zn
0.15139926 0.60522454 0.36014478 3 22 Zn
0.81875572 0.07840889 0.36876195 3 23 Zn
0.81739449 0.60550373 0.36051794 3 24 Zn
0.65130728 0.33496458 0.32496118 2 25 O
0.65111387 0.82813031 0.32482890 2 26 O
0.98436658 0.33476933 0.32503761 2 27 O
0.98440142 0.82941863 0.32536163 2 28 O
0.31730307 0.33480142 0.32472515 2 29 O
0.31761446 0.82830061 0.32490423 2 30 O
0.48422280 0.08289667 0.32428599 2 31 O
0.48446963 0.58301622 0.32091324 2 32 O
0.15276728 0.08320300 0.32420348 2 33 O
0.15086638 0.58323073 0.32083379 2 34 O
0.81615541 0.08307245 0.32426132 2 35 O
0.81790392 0.58314750 0.32099397 2 36 O
0.81823731 0.41203953 0.30891800 3 37 Zn
0.81763513 0.91396510 0.31079965 3 38 Zn
0.15025240 0.41202265 0.30887570 3 39 Zn
0.15111942 0.91402119 0.31074505 3 40 Zn
0.48463181 0.41255652 0.30872225 3 41 Zn
0.48435072 0.91378991 0.31070896 3 42 Zn
0.65023689 0.16197100 0.30896677 3 43 Zn
0.65122011 0.67176531 0.30694323 3 44 Zn
0.31850944 0.16190382 0.30900581 3 45 Zn
0.31759009 0.67183670 0.30700230 3 46 Zn
0.98436159 0.15687502 0.30923705 3 47 Zn
0.98424773 0.67318142 0.30730234 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31945720 0.50987272 0.40259891 1 133 Al
0.64803353 0.51001995 0.40264079 1 134 Al
0.98537048 0.51435693 0.40386393 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.9470 D
Electric field for dipole correction = 0.000000 0.000000 0.001367 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7697 -118191.4961 -118191.5155 0.0319 -4.0630
Dipole moment in unit cell = 0.0000 0.0000 -7.6670 D
Electric field for dipole correction = 0.000000 0.000000 0.002119 Ry/Bohr/e
siesta: 2 -118191.8447 -118191.6909 -118191.7103 0.0558 -3.6014
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 -118191.7508 -118191.5912 -118191.6164 0.0175 -3.8782
Dipole moment in unit cell = 0.0000 0.0000 -6.0551 D
Electric field for dipole correction = 0.000000 0.000000 0.001674 Ry/Bohr/e
siesta: 4 -118191.7515 -118191.6016 -118191.6210 0.0160 -3.8698
Dipole moment in unit cell = 0.0000 0.0000 -5.3681 D
Electric field for dipole correction = 0.000000 0.000000 0.001484 Ry/Bohr/e
siesta: 5 -118191.7536 -118191.7123 -118191.7316 0.0051 -3.9846
Dipole moment in unit cell = 0.0000 0.0000 -5.4512 D
Electric field for dipole correction = 0.000000 0.000000 0.001507 Ry/Bohr/e
siesta: 6 -118191.7526 -118191.7150 -118191.7344 0.0043 -3.9701
Dipole moment in unit cell = 0.0000 0.0000 -5.4328 D
Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 7 -118191.7499 -118191.7394 -118191.7587 0.0018 -3.9704
Dipole moment in unit cell = 0.0000 0.0000 -5.4373 D
Electric field for dipole correction = 0.000000 0.000000 0.001503 Ry/Bohr/e
siesta: 8 -118191.7498 -118191.7402 -118191.7596 0.0016 -3.9697
Dipole moment in unit cell = 0.0000 0.0000 -5.4674 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 9 -118191.7493 -118191.7448 -118191.7642 0.0008 -3.9644
Dipole moment in unit cell = 0.0000 0.0000 -5.4701 D
Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e
siesta: 10 -118191.7492 -118191.7465 -118191.7659 0.0005 -3.9653
Dipole moment in unit cell = 0.0000 0.0000 -5.4686 D
Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e
siesta: 11 -118191.7492 -118191.7468 -118191.7662 0.0007 -3.9658
Dipole moment in unit cell = 0.0000 0.0000 -5.4670 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 12 -118191.7492 -118191.7477 -118191.7671 0.0002 -3.9662
Dipole moment in unit cell = 0.0000 0.0000 -5.4660 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7479
siesta: Atomic forces (eV/Ang):
1 -0.006200 -0.076746 0.011775
2 0.103559 -0.126784 -0.182001
3 -0.016652 -0.006268 0.066745
4 0.033657 0.166807 -0.102547
5 0.037330 -0.315931 0.208613
6 -0.003577 0.028122 -0.096203
7 -0.056963 0.003396 0.028466
8 0.422901 0.173251 0.127724
9 0.035706 -0.020550 0.079795
10 -0.545929 0.095158 0.062446
11 -0.018449 -0.280032 0.210323
12 -0.023645 -0.018000 -0.108904
13 0.045777 0.453565 -0.347060
14 -0.713484 -0.073012 0.068578
15 -0.005406 0.132235 0.153919
16 0.197909 -0.086724 0.289113
17 -0.022548 0.613212 -0.116227
18 0.551490 -0.098786 0.085209
19 -0.005816 -0.098952 0.008049
20 0.005012 0.156526 -0.045484
21 0.146931 -0.180101 0.235427
22 -0.068920 0.192546 0.052906
23 -0.137989 -0.075697 0.240571
24 0.061555 0.123263 -0.007609
25 -0.058584 -0.018038 0.103974
26 -0.031073 -0.075419 0.146367
27 -0.004605 -0.109180 -0.141021
28 0.003870 -0.086125 0.071701
29 0.078893 0.018616 0.040922
30 0.026304 -0.094702 0.127949
31 0.030869 0.014568 -0.022601
32 -0.009290 0.068522 -0.070724
33 -0.067344 -0.049008 -0.085677
34 0.011748 0.013486 -0.102906
35 0.033448 -0.041870 -0.112048
36 -0.020586 0.041799 0.010848
37 -0.035494 0.047920 -0.070544
38 0.000838 0.064991 -0.032695
39 0.037021 0.050936 -0.074217
40 0.001257 0.049760 -0.010650
41 -0.019223 -0.056758 0.093240
42 -0.005737 0.144799 -0.012582
43 0.033009 -0.004603 0.030793
44 0.014511 -0.140445 -0.034579
45 -0.025840 -0.009035 -0.044290
46 0.008490 -0.133805 -0.060439
47 -0.000713 0.287725 -0.027135
48 0.001283 -0.242291 -0.156121
49 -0.013578 0.002501 0.446135
50 0.006215 -0.108762 0.745039
51 0.007650 -0.000593 0.429158
52 -0.008759 -0.103675 0.740295
53 0.005255 0.001276 0.401843
54 0.003807 -0.117567 0.708292
55 -0.007944 0.171575 0.695403
56 -0.003679 -0.054776 0.079300
57 -0.005978 0.119647 0.696762
58 -0.007005 -0.044409 0.115183
59 0.007409 0.168708 0.685077
60 0.007777 -0.055294 0.053314
61 -0.009635 -0.038479 0.017187
62 0.007920 0.015714 -0.147687
63 -0.000062 -0.047467 0.018840
64 -0.003866 0.037878 -0.173921
65 0.018323 -0.037108 0.018077
66 0.002981 0.019748 -0.141598
67 -0.023984 -0.190201 -0.287481
68 0.002748 0.198709 -0.189743
69 0.004772 -0.192279 -0.253930
70 0.000768 0.192257 -0.194215
71 0.022885 -0.185924 -0.292441
72 -0.000726 0.213382 -0.193102
73 -0.001195 0.020156 -0.005072
74 -0.002811 -0.006913 0.100562
75 0.002703 0.020401 -0.001493
76 0.005019 -0.008759 0.110949
77 0.002916 0.019109 -0.006771
78 0.002652 -0.009043 0.094324
79 0.003540 0.043273 0.104305
80 0.000326 -0.038934 0.048064
81 -0.000219 0.039562 0.098228
82 -0.000158 -0.036936 0.044483
83 -0.000646 0.041416 0.108113
84 0.001329 -0.041897 0.054955
85 0.000832 -0.002403 0.066475
86 0.001889 0.080560 0.027310
87 -0.002564 0.001805 0.072081
88 -0.006205 0.080003 0.029600
89 -0.000384 -0.005448 0.070994
90 0.001337 0.080029 0.029563
91 -0.000150 -0.028656 -0.159586
92 -0.001332 -0.010095 -0.121797
93 0.002037 -0.030249 -0.165586
94 0.002314 -0.011338 -0.121636
95 -0.002822 -0.033092 -0.171396
96 -0.001525 -0.004713 -0.118645
97 0.000427 0.032964 0.164310
98 0.001592 0.010110 0.179596
99 -0.000312 0.033449 0.164902
100 0.000006 0.010817 0.178930
101 0.000447 0.032630 0.165132
102 0.000010 0.010186 0.180430
103 0.001830 -0.015599 0.040542
104 0.001807 -0.023267 0.018801
105 -0.000954 -0.015300 0.039071
106 -0.000679 -0.022907 0.016824
107 -0.000465 -0.014494 0.039548
108 -0.000025 -0.022099 0.019942
109 -0.000267 -0.172012 -0.168747
110 -0.000050 -0.163020 -0.182529
111 0.000009 -0.171182 -0.168989
112 -0.000380 -0.162525 -0.181538
113 -0.000821 -0.170518 -0.169847
114 -0.000492 -0.163134 -0.182080
115 -0.000179 0.057787 -0.209133
116 -0.000966 0.079343 -0.203847
117 -0.000337 0.057415 -0.208219
118 -0.000677 0.077785 -0.205168
119 0.000211 0.055214 -0.209851
120 -0.000223 0.079038 -0.203679
121 -0.000063 0.070462 -0.342302
122 -0.000148 0.062571 -0.337716
123 -0.000025 0.071409 -0.336755
124 0.000170 0.063476 -0.334426
125 -0.000033 0.069839 -0.350268
126 0.000220 0.061272 -0.349131
127 -0.000018 -0.029412 -0.205193
128 0.000025 -0.030764 -0.207366
129 0.000038 -0.030256 -0.210139
130 -0.000063 -0.031221 -0.209568
131 -0.000006 -0.028305 -0.196900
132 -0.000027 -0.029158 -0.195759
133 -0.131707 -0.033163 -0.015363
134 0.134529 -0.029424 0.013811
135 0.020762 -0.144242 -0.041806
----------------------------------------
Tot 0.062647 -0.021188 0.250527
----------------------------------------
Max 0.745039
Res 0.156526 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.713484 constrained
Stress-tensor-Voigt (kbar): -18.21 -17.62 -8.87 0.00 -0.33 -0.01
(Free)E + p*V (eV/cell) -118142.4697
Target enthalpy (eV/cell) -118191.7673
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.329 0.918 0.019 0.213 0.336 0.216 0.069 0.038 0.093
0.098 0.063 0.089 0.090 0.088
134 2.322 0.907 0.020 0.213 0.330 0.215 0.070 0.038 0.095
0.098 0.063 0.090 0.091 0.090
135 2.343 0.950 0.019 0.211 0.348 0.222 0.065 0.036 0.084
0.091 0.060 0.088 0.084 0.084
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.673 1.815 -0.018 1.773 1.710 1.607 -0.096 -0.079 -0.060
0.005 0.005 0.003 0.003 0.005
2 6.784 1.848 -0.031 1.672 1.894 1.669 -0.083 -0.143 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.773 1.855 -0.033 1.615 1.892 1.702 -0.065 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
4 6.774 1.834 -0.032 1.799 1.699 1.735 -0.116 -0.084 -0.091
0.008 0.008 0.005 0.003 0.006
5 6.771 1.858 -0.034 1.611 1.883 1.705 -0.062 -0.136 -0.087
0.006 0.006 0.005 0.007 0.007
6 6.771 1.833 -0.031 1.797 1.698 1.732 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.664 1.815 -0.017 1.774 1.700 1.602 -0.096 -0.077 -0.059
0.005 0.005 0.003 0.003 0.005
8 6.797 1.844 -0.031 1.678 1.905 1.668 -0.084 -0.144 -0.069
0.007 0.006 0.004 0.007 0.006
9 6.668 1.818 -0.018 1.774 1.703 1.605 -0.097 -0.079 -0.060
0.006 0.005 0.003 0.003 0.005
10 6.794 1.845 -0.031 1.677 1.903 1.668 -0.084 -0.144 -0.070
0.007 0.006 0.004 0.007 0.006
11 6.770 1.860 -0.034 1.613 1.878 1.705 -0.062 -0.135 -0.087
0.006 0.006 0.005 0.007 0.007
12 6.769 1.832 -0.030 1.795 1.697 1.731 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.797 1.861 -0.043 1.799 1.694 1.758 -0.110 -0.093 -0.100
0.006 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.042 1.747 1.749 1.763 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.797 1.861 -0.043 1.802 1.695 1.753 -0.111 -0.092 -0.099
0.006 0.007 0.006 0.007 0.006
28 6.799 1.859 -0.042 1.745 1.747 1.762 -0.098 -0.106 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.801 1.861 -0.044 1.801 1.696 1.760 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.801 1.859 -0.042 1.746 1.749 1.762 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.790 1.860 -0.040 1.737 1.763 1.736 -0.098 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.820 1.862 -0.046 1.774 1.718 1.789 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.007 0.007
33 6.799 1.860 -0.042 1.748 1.766 1.737 -0.100 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.821 1.862 -0.046 1.776 1.717 1.788 -0.108 -0.093 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.798 1.860 -0.042 1.748 1.765 1.737 -0.100 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
36 6.817 1.861 -0.046 1.774 1.715 1.787 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.828 1.854 -0.043 1.776 1.750 1.771 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.812 1.855 -0.041 1.762 1.754 1.758 -0.103 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.828 1.854 -0.043 1.776 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.813 1.855 -0.041 1.762 1.754 1.759 -0.103 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.830 1.854 -0.043 1.778 1.749 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.813 1.855 -0.041 1.762 1.755 1.759 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.042 1.758 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.833 1.855 -0.044 1.775 1.758 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.758 1.756 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.286 0.457 0.256 1.982 1.965 1.968 1.983 1.962 0.006
0.009 0.010 0.006 0.005 0.238 0.244 0.194
14 11.212 0.362 0.244 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.265
15 11.283 0.459 0.245 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.244 0.195
16 11.211 0.373 0.234 1.969 1.984 1.975 1.978 1.972 0.005
0.002 0.007 0.007 0.006 0.199 0.237 0.260
17 11.283 0.453 0.260 1.983 1.964 1.967 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.237 0.243 0.194
18 11.211 0.361 0.244 1.968 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.265
19 11.193 0.360 0.227 1.975 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.006 0.238 0.230 0.228
20 11.172 0.356 0.280 1.979 1.978 1.964 1.974 1.976 0.003
0.007 0.008 0.009 0.005 0.190 0.217 0.227
21 11.188 0.350 0.229 1.975 1.980 1.975 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.238 0.231 0.229
22 11.175 0.368 0.271 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.194 0.215 0.224
23 11.186 0.350 0.228 1.975 1.980 1.975 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.230 0.229
24 11.175 0.369 0.270 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.194 0.216 0.224
37 11.177 0.361 0.221 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.228 0.229
38 11.218 0.409 0.199 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.229
39 11.174 0.357 0.223 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.224 0.228 0.229
40 11.218 0.410 0.198 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.229
41 11.175 0.359 0.222 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.218 0.413 0.196 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.228
43 11.217 0.405 0.204 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.241
44 11.180 0.325 0.247 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.228
45 11.215 0.400 0.207 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.229 0.241
46 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.218 0.412 0.201 1.977 1.980 1.976 1.978 1.976 0.005
0.005 0.007 0.006 0.006 0.220 0.227 0.241
48 11.181 0.329 0.245 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.227
61 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.163 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
69 11.174 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.226
70 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.229 0.232 0.232
71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 332 MB
siesta: ==============================
Begin CG move = 31
==============================
outcoor: Atomic coordinates (fractional):
0.48429691 0.44212299 0.38839472 2 1 O
0.48431454 0.90908577 0.38002678 2 2 O
0.98432185 0.16440041 0.37988151 2 3 O
0.98455417 0.64724946 0.38261111 2 4 O
0.65116022 0.16266372 0.38072083 2 5 O
0.65066775 0.64650223 0.38251685 2 6 O
0.81808869 0.44398109 0.38924024 2 7 O
0.81743874 0.90991325 0.37934439 2 8 O
0.15070726 0.44345090 0.38854769 2 9 O
0.15138838 0.91019805 0.37942510 2 10 O
0.31760618 0.16261537 0.38073609 2 11 O
0.31788892 0.64655730 0.38244645 2 12 O
0.64990764 0.31226257 0.36519274 3 13 Zn
0.65171464 0.83856836 0.36842692 3 14 Zn
0.98450147 0.31811673 0.36567106 3 15 Zn
0.98431881 0.83799986 0.36878933 3 16 Zn
0.31857794 0.31136161 0.36479959 3 17 Zn
0.31706543 0.83856354 0.36849860 3 18 Zn
0.48439615 0.07699566 0.36925113 3 19 Zn
0.48432442 0.61351926 0.35983577 3 20 Zn
0.15055552 0.07812275 0.36845439 3 21 Zn
0.15096423 0.60580240 0.36029874 3 22 Zn
0.81813043 0.07791590 0.36847233 3 23 Zn
0.81783044 0.60593160 0.36054178 3 24 Zn
0.65104926 0.33513366 0.32460519 2 25 O
0.65087826 0.82797257 0.32479564 2 26 O
0.98438090 0.33607715 0.32505283 2 27 O
0.98440633 0.82919910 0.32498524 2 28 O
0.31764590 0.33507985 0.32442669 2 29 O
0.31782953 0.82807101 0.32484193 2 30 O
0.48428588 0.08303841 0.32404317 2 31 O
0.48443596 0.58349381 0.32070410 2 32 O
0.15179119 0.08349616 0.32382761 2 33 O
0.15071030 0.58348083 0.32091689 2 34 O
0.81704992 0.08348196 0.32384746 2 35 O
0.81800981 0.58349220 0.32106507 2 36 O
0.81809920 0.41248719 0.30878926 3 37 Zn
0.81763556 0.91446608 0.31046318 3 38 Zn
0.15046082 0.41249444 0.30873906 3 39 Zn
0.15112501 0.91446006 0.31041743 3 40 Zn
0.48450732 0.41283976 0.30867987 3 41 Zn
0.48435791 0.91407035 0.31042939 3 42 Zn
0.65055675 0.16197930 0.30894296 3 43 Zn
0.65157111 0.67152804 0.30687923 3 44 Zn
0.31817038 0.16189826 0.30892344 3 45 Zn
0.31723752 0.67158390 0.30694070 3 46 Zn
0.98438514 0.16040046 0.30923052 3 47 Zn
0.98429550 0.67225932 0.30715947 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31915040 0.50983663 0.40260070 1 133 Al
0.64861204 0.50986599 0.40260466 1 134 Al
0.98517975 0.51359353 0.40389270 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.7852 D
Electric field for dipole correction = 0.000000 0.000000 0.001599 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7931 -118192.0007 -118192.0201 0.0257 -3.8925
Dipole moment in unit cell = 0.0000 0.0000 -4.0568 D
Electric field for dipole correction = 0.000000 0.000000 0.001121 Ry/Bohr/e
siesta: 2 -118191.8619 -118191.7687 -118191.7880 0.0330 -4.1913
Dipole moment in unit cell = 0.0000 0.0000 -5.0604 D
Electric field for dipole correction = 0.000000 0.000000 0.001399 Ry/Bohr/e
siesta: 3 -118191.7909 -118191.9084 -118191.9278 0.0145 -4.0170
Dipole moment in unit cell = 0.0000 0.0000 -5.1622 D
Electric field for dipole correction = 0.000000 0.000000 0.001427 Ry/Bohr/e
siesta: 4 -118191.7884 -118191.9050 -118191.9244 0.0141 -3.9997
Dipole moment in unit cell = 0.0000 0.0000 -5.5572 D
Electric field for dipole correction = 0.000000 0.000000 0.001536 Ry/Bohr/e
siesta: 5 -118191.7849 -118191.8092 -118191.8286 0.0044 -3.9342
Dipole moment in unit cell = 0.0000 0.0000 -5.5200 D
Electric field for dipole correction = 0.000000 0.000000 0.001526 Ry/Bohr/e
siesta: 6 -118191.7833 -118191.7903 -118191.8097 0.0015 -3.9435
Dipole moment in unit cell = 0.0000 0.0000 -5.4740 D
Electric field for dipole correction = 0.000000 0.000000 0.001513 Ry/Bohr/e
siesta: 7 -118191.7836 -118191.7838 -118191.8032 0.0016 -3.9518
Dipole moment in unit cell = 0.0000 0.0000 -5.4609 D
Electric field for dipole correction = 0.000000 0.000000 0.001509 Ry/Bohr/e
siesta: 8 -118191.7834 -118191.7813 -118191.8006 0.0007 -3.9542
Dipole moment in unit cell = 0.0000 0.0000 -5.4640 D
Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: 9 -118191.7834 -118191.7814 -118191.8008 0.0007 -3.9535
Dipole moment in unit cell = 0.0000 0.0000 -5.4644 D
Electric field for dipole correction = 0.000000 0.000000 0.001510 Ry/Bohr/e
siesta: 10 -118191.7834 -118191.7820 -118191.8014 0.0007 -3.9521
Dipole moment in unit cell = 0.0000 0.0000 -5.4655 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 11 -118191.7833 -118191.7824 -118191.8017 0.0002 -3.9518
Dipole moment in unit cell = 0.0000 0.0000 -5.4654 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7826
siesta: Atomic forces (eV/Ang):
1 -0.008153 -0.077621 -0.048235
2 0.037700 -0.095543 -0.060090
3 -0.006867 0.032631 0.049737
4 0.012535 0.011263 -0.083607
5 0.029606 -0.143765 0.080178
6 -0.005539 -0.014532 -0.038885
7 -0.011831 0.028988 -0.026417
8 0.091114 0.114649 0.064086
9 0.000547 0.009137 -0.003077
10 -0.137306 0.088206 0.045060
11 -0.022378 -0.127560 0.085930
12 -0.010241 -0.034865 -0.043719
13 0.084834 -0.002496 -0.056030
14 -0.278760 -0.023038 0.053185
15 0.001132 0.022596 0.072055
16 0.067688 0.006661 0.148828
17 -0.081746 0.072014 0.005428
18 0.224806 -0.027190 0.064974
19 0.001214 0.022836 0.203849
20 0.004271 0.150392 -0.059707
21 0.043159 -0.046450 0.136344
22 -0.036923 0.132117 0.002808
23 -0.039859 0.013497 0.135221
24 0.028435 0.100622 0.010455
25 -0.015292 0.002346 0.088950
26 -0.003895 -0.026681 0.087273
27 -0.003990 -0.079305 -0.067673
28 0.001790 -0.092394 0.042943
29 0.019036 0.014311 0.055239
30 0.002467 -0.031875 0.083653
31 0.013867 0.001598 -0.021156
32 -0.002349 0.026854 -0.007738
33 -0.003304 -0.031583 -0.018783
34 0.037303 -0.026106 -0.042564
35 -0.012944 -0.030844 -0.027190
36 -0.039065 -0.019333 -0.001666
37 -0.020645 0.016100 -0.022070
38 0.005767 -0.011576 0.049622
39 0.034359 0.009547 -0.002026
40 -0.004113 -0.013919 0.050700
41 -0.002502 -0.052437 0.025798
42 -0.003324 0.064069 0.048147
43 0.016670 -0.009979 0.001692
44 -0.021305 -0.046512 0.004366
45 -0.011403 -0.012655 -0.023228
46 0.031882 -0.046318 -0.010490
47 -0.002191 0.368308 -0.020669
48 -0.002144 -0.092864 -0.050514
49 -0.005106 0.015964 0.405748
50 -0.005722 -0.115743 0.651869
51 0.000522 0.011006 0.384495
52 0.004081 -0.109419 0.647674
53 0.004444 0.011533 0.356740
54 0.002834 -0.116910 0.646006
55 -0.010279 0.171486 0.659122
56 0.005918 -0.056000 0.039655
57 -0.003977 0.161578 0.646448
58 -0.007106 -0.062128 0.036992
59 0.007543 0.169048 0.643795
60 -0.002041 -0.056709 0.013488
61 -0.006538 -0.023074 0.028861
62 0.003685 0.021739 -0.166782
63 0.004616 -0.026106 0.015853
64 -0.004021 0.030638 -0.173111
65 0.010596 -0.024342 0.027015
66 0.007537 0.026654 -0.160774
67 -0.008676 -0.197520 -0.289131
68 -0.002417 0.191258 -0.199032
69 0.003980 -0.208350 -0.275627
70 0.000604 0.191197 -0.192861
71 0.008215 -0.197814 -0.290971
72 0.004574 0.206530 -0.202226
73 -0.000204 0.017195 -0.007338
74 -0.002255 -0.006601 0.103094
75 0.001989 0.017001 -0.002397
76 0.005008 -0.006425 0.110083
77 0.002661 0.016574 -0.007945
78 0.002131 -0.008962 0.096876
79 0.001457 0.044461 0.104327
80 0.001046 -0.039039 0.051951
81 0.000020 0.043544 0.098555
82 -0.000104 -0.038034 0.049300
83 0.001201 0.043398 0.106912
84 0.000540 -0.042100 0.058980
85 0.000449 -0.002903 0.068319
86 0.001844 0.079705 0.025612
87 -0.002596 0.001634 0.073164
88 -0.005142 0.078944 0.028780
89 0.000028 -0.005386 0.073280
90 0.000315 0.078935 0.028677
91 -0.000064 -0.029968 -0.160989
92 -0.001029 -0.007756 -0.123100
93 0.001546 -0.031732 -0.166817
94 0.002003 -0.008592 -0.122835
95 -0.002412 -0.033555 -0.170418
96 -0.001514 -0.002638 -0.120594
97 0.000410 0.032923 0.163909
98 0.001337 0.010435 0.180018
99 -0.000247 0.033524 0.164441
100 0.000037 0.011121 0.179768
101 0.000386 0.032561 0.164565
102 0.000241 0.010492 0.180882
103 0.001895 -0.015180 0.040276
104 0.001907 -0.023884 0.019073
105 -0.001026 -0.014999 0.038819
106 -0.000669 -0.023425 0.016990
107 -0.000468 -0.014091 0.039406
108 -0.000065 -0.022673 0.020304
109 -0.000207 -0.171708 -0.168552
110 -0.000035 -0.163463 -0.182600
111 -0.000009 -0.170790 -0.168767
112 -0.000242 -0.162978 -0.181842
113 -0.000864 -0.170137 -0.169544
114 -0.000646 -0.163628 -0.182384
115 -0.000222 0.057685 -0.209075
116 -0.001005 0.079582 -0.204174
117 -0.000357 0.057321 -0.208081
118 -0.000726 0.077943 -0.205379
119 0.000272 0.055144 -0.209802
120 -0.000136 0.079181 -0.203893
121 -0.000079 0.070453 -0.342470
122 -0.000151 0.062527 -0.337724
123 -0.000023 0.071390 -0.336912
124 0.000216 0.063421 -0.334404
125 -0.000013 0.069810 -0.350418
126 0.000163 0.061228 -0.349105
127 -0.000020 -0.029385 -0.205114
128 0.000025 -0.030779 -0.207262
129 0.000036 -0.030229 -0.210056
130 -0.000053 -0.031234 -0.209464
131 -0.000002 -0.028274 -0.196817
132 -0.000037 -0.029167 -0.195654
133 -0.086932 0.022046 0.003056
134 0.090334 0.028227 0.017830
135 0.013340 -0.042009 -0.027481
----------------------------------------
Tot 0.038658 -0.087504 0.042070
----------------------------------------
Max 0.659122
Res 0.127544 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.368308 constrained
Stress-tensor-Voigt (kbar): -18.37 -17.42 -9.25 0.00 -0.51 -0.01
(Free)E + p*V (eV/cell) -118142.1276
Target enthalpy (eV/cell) -118191.8019
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.325 0.913 0.020 0.213 0.333 0.215 0.069 0.038 0.094
0.098 0.063 0.089 0.091 0.089
134 2.318 0.903 0.020 0.213 0.327 0.213 0.070 0.038 0.095
0.099 0.064 0.090 0.092 0.091
135 2.347 0.951 0.019 0.212 0.346 0.222 0.066 0.036 0.085
0.092 0.061 0.089 0.085 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.672 1.813 -0.017 1.774 1.706 1.607 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
2 6.787 1.847 -0.031 1.672 1.897 1.669 -0.083 -0.143 -0.071
0.007 0.006 0.004 0.006 0.006
3 6.771 1.854 -0.032 1.611 1.894 1.702 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
4 6.770 1.833 -0.031 1.796 1.697 1.733 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
5 6.768 1.858 -0.033 1.609 1.884 1.705 -0.062 -0.136 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.770 1.832 -0.031 1.795 1.698 1.731 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.663 1.814 -0.016 1.774 1.698 1.603 -0.095 -0.077 -0.059
0.005 0.005 0.003 0.003 0.005
8 6.795 1.845 -0.031 1.676 1.906 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.007 0.006
9 6.667 1.817 -0.018 1.774 1.702 1.605 -0.096 -0.078 -0.060
0.006 0.005 0.003 0.003 0.005
10 6.794 1.845 -0.031 1.676 1.905 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.007 0.006
11 6.768 1.859 -0.033 1.610 1.881 1.705 -0.063 -0.136 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.769 1.832 -0.031 1.795 1.698 1.730 -0.114 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.800 1.861 -0.044 1.800 1.696 1.758 -0.111 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.799 1.859 -0.042 1.745 1.746 1.764 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.798 1.861 -0.043 1.802 1.696 1.754 -0.111 -0.093 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.798 1.859 -0.041 1.744 1.748 1.762 -0.098 -0.106 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.803 1.861 -0.044 1.801 1.698 1.760 -0.111 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.799 1.859 -0.041 1.745 1.747 1.764 -0.098 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.793 1.860 -0.040 1.740 1.765 1.737 -0.098 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
32 6.821 1.862 -0.046 1.775 1.718 1.789 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.800 1.860 -0.042 1.745 1.769 1.738 -0.100 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.821 1.861 -0.046 1.777 1.716 1.788 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.008 0.007
35 6.799 1.860 -0.042 1.745 1.769 1.738 -0.100 -0.109 -0.095
0.006 0.007 0.006 0.007 0.006
36 6.819 1.861 -0.046 1.776 1.715 1.788 -0.108 -0.093 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.815 1.855 -0.041 1.763 1.755 1.760 -0.103 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.815 1.855 -0.041 1.764 1.755 1.760 -0.104 -0.104 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.830 1.854 -0.043 1.778 1.751 1.773 -0.107 -0.102 -0.108
0.007 0.008 0.006 0.008 0.007
54 6.815 1.855 -0.041 1.763 1.755 1.760 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.817 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.776 1.758 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.817 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.290 0.463 0.254 1.982 1.965 1.967 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.239 0.243 0.193
14 11.214 0.364 0.243 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.265
15 11.287 0.465 0.243 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.241 0.243 0.194
16 11.209 0.366 0.238 1.968 1.984 1.975 1.978 1.972 0.005
0.003 0.007 0.007 0.006 0.199 0.239 0.262
17 11.287 0.459 0.256 1.983 1.965 1.967 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.239 0.243 0.194
18 11.213 0.364 0.243 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.265
19 11.192 0.357 0.227 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.238 0.230 0.229
20 11.175 0.360 0.278 1.979 1.978 1.964 1.973 1.976 0.003
0.007 0.008 0.009 0.005 0.190 0.218 0.228
21 11.188 0.353 0.227 1.975 1.980 1.975 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.238 0.230 0.229
22 11.175 0.368 0.271 1.978 1.978 1.963 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.194 0.216 0.224
23 11.188 0.353 0.226 1.975 1.980 1.975 1.981 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.230 0.229
24 11.176 0.369 0.271 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.225
37 11.176 0.357 0.223 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
38 11.216 0.409 0.198 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
39 11.174 0.354 0.225 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.229
40 11.216 0.409 0.198 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
41 11.172 0.353 0.225 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
42 11.218 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
43 11.214 0.401 0.206 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.242
44 11.178 0.322 0.249 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
45 11.213 0.398 0.208 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.229 0.242
46 11.178 0.321 0.250 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
47 11.215 0.406 0.204 1.976 1.980 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.241
48 11.179 0.325 0.247 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
61 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.230 0.231
63 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
72 11.179 0.346 0.229 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0151
* Maximum dynamic memory allocated = 334 MB
siesta: ==============================
Begin CG move = 32
==============================
outcoor: Atomic coordinates (fractional):
0.48425258 0.44163421 0.38805397 2 1 O
0.48446258 0.90802699 0.38015632 2 2 O
0.98428809 0.16510616 0.38015628 2 3 O
0.98462803 0.64698442 0.38237834 2 4 O
0.65144142 0.16150291 0.38114758 2 5 O
0.65065327 0.64651535 0.38258641 2 6 O
0.81823343 0.44464738 0.38901542 2 7 O
0.81716198 0.91082022 0.37962550 2 8 O
0.15052390 0.44385211 0.38826382 2 9 O
0.15150192 0.91108947 0.37968847 2 10 O
0.31733646 0.16157531 0.38122327 2 11 O
0.31774511 0.64651068 0.38250790 2 12 O
0.65066517 0.31091966 0.36543203 3 13 Zn
0.65095658 0.83842879 0.36856383 3 14 Zn
0.98455478 0.31806219 0.36564736 3 15 Zn
0.98449063 0.83865979 0.36921935 3 16 Zn
0.31770831 0.31012316 0.36499164 3 17 Zn
0.31770978 0.83841626 0.36868203 3 18 Zn
0.48438891 0.07698908 0.36992493 3 19 Zn
0.48431940 0.61380449 0.35987987 3 20 Zn
0.15037600 0.07833562 0.36879662 3 21 Zn
0.15104867 0.60606432 0.36019733 3 22 Zn
0.81832739 0.07831790 0.36882544 3 23 Zn
0.81769681 0.60613940 0.36053765 3 24 Zn
0.65113714 0.33503035 0.32494995 2 25 O
0.65101613 0.82794758 0.32491908 2 26 O
0.98434833 0.33479513 0.32496429 2 27 O
0.98441324 0.82889045 0.32529071 2 28 O
0.31752178 0.33496151 0.32469339 2 29 O
0.31769745 0.82806913 0.32498093 2 30 O
0.48432235 0.08294998 0.32418379 2 31 O
0.48444541 0.58330224 0.32083733 2 32 O
0.15243579 0.08314036 0.32406141 2 33 O
0.15102986 0.58318145 0.32081123 2 34 O
0.81636780 0.08305074 0.32409737 2 35 O
0.81771428 0.58316208 0.32101481 2 36 O
0.81807494 0.41226267 0.30885127 3 37 Zn
0.81766827 0.91406816 0.31074923 3 38 Zn
0.15051576 0.41222105 0.30882960 3 39 Zn
0.15109768 0.91409275 0.31069871 3 40 Zn
0.48457762 0.41238736 0.30873848 3 41 Zn
0.48433400 0.91419722 0.31067506 3 42 Zn
0.65043471 0.16192420 0.30896110 3 43 Zn
0.65121060 0.67145883 0.30692778 3 44 Zn
0.31833561 0.16183933 0.30895260 3 45 Zn
0.31765962 0.67152621 0.30697045 3 46 Zn
0.98435660 0.15982921 0.30921108 3 47 Zn
0.98425075 0.67242592 0.30719823 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31886150 0.50997042 0.40260302 1 133 Al
0.64873570 0.51011054 0.40264982 1 134 Al
0.98538574 0.51390428 0.40384139 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.9278 D
Electric field for dipole correction = 0.000000 0.000000 0.001362 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8195 -118191.5913 -118191.6106 0.0317 -4.0616
Dipole moment in unit cell = 0.0000 0.0000 -7.4521 D
Electric field for dipole correction = 0.000000 0.000000 0.002060 Ry/Bohr/e
siesta: 2 -118191.8743 -118191.7640 -118191.7833 0.0522 -3.6313
Dipole moment in unit cell = 0.0000 0.0000 -5.8238 D
Electric field for dipole correction = 0.000000 0.000000 0.001610 Ry/Bohr/e
siesta: 3 -118191.8071 -118191.6649 -118191.6882 0.0189 -3.9060
Dipole moment in unit cell = 0.0000 0.0000 -5.8772 D
Electric field for dipole correction = 0.000000 0.000000 0.001624 Ry/Bohr/e
siesta: 4 -118191.8073 -118191.6768 -118191.6962 0.0170 -3.8968
Dipole moment in unit cell = 0.0000 0.0000 -5.3879 D
Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e
siesta: 5 -118191.8092 -118191.7803 -118191.7996 0.0041 -3.9815
Dipole moment in unit cell = 0.0000 0.0000 -5.4580 D
Electric field for dipole correction = 0.000000 0.000000 0.001509 Ry/Bohr/e
siesta: 6 -118191.8082 -118191.7837 -118191.8031 0.0039 -3.9692
Dipole moment in unit cell = 0.0000 0.0000 -5.3884 D
Electric field for dipole correction = 0.000000 0.000000 0.001489 Ry/Bohr/e
siesta: 7 -118191.8073 -118191.8012 -118191.8205 0.0011 -3.9805
Dipole moment in unit cell = 0.0000 0.0000 -5.3927 D
Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e
siesta: 8 -118191.8072 -118191.8018 -118191.8212 0.0009 -3.9796
Dipole moment in unit cell = 0.0000 0.0000 -5.4130 D
Electric field for dipole correction = 0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 9 -118191.8069 -118191.8045 -118191.8239 0.0007 -3.9753
Dipole moment in unit cell = 0.0000 0.0000 -5.4151 D
Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: 10 -118191.8068 -118191.8052 -118191.8246 0.0003 -3.9755
Dipole moment in unit cell = 0.0000 0.0000 -5.4156 D
Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8055
siesta: Atomic forces (eV/Ang):
1 -0.002872 -0.013627 0.036956
2 -0.009377 0.066590 0.014179
3 0.007654 0.016466 0.053928
4 0.022793 0.077428 -0.011553
5 -0.011293 -0.010712 0.127059
6 -0.006258 0.033621 -0.057320
7 -0.014657 -0.003951 0.003357
8 0.017709 -0.063673 0.036560
9 0.010435 -0.028145 0.040948
10 -0.001723 -0.077781 0.039303
11 0.007986 0.016555 0.103798
12 -0.010981 0.013169 -0.071706
13 -0.001318 0.117739 -0.082119
14 0.113423 -0.002214 0.081172
15 -0.002868 0.078821 0.038572
16 -0.016615 -0.088442 0.172960
17 0.019570 0.194903 0.067789
18 -0.103169 -0.005773 0.108501
19 -0.007701 -0.077251 -0.038345
20 0.000655 0.106695 -0.016698
21 0.024319 -0.057488 0.194123
22 -0.013996 0.088861 -0.058325
23 -0.016201 -0.069927 0.191218
24 0.012985 0.064141 -0.065650
25 -0.019308 0.000903 0.035522
26 -0.042093 -0.077306 0.106657
27 -0.002305 -0.016977 -0.050107
28 0.005233 -0.097342 0.054012
29 0.037708 0.006426 0.020568
30 0.035360 -0.088671 0.107686
31 0.009363 0.035761 0.014304
32 -0.004684 0.003425 -0.060402
33 -0.090243 0.009554 -0.064133
34 -0.000034 0.000007 -0.028409
35 0.080404 0.017482 -0.083192
36 -0.004156 0.010052 0.027444
37 -0.025146 0.022791 -0.028736
38 0.027125 0.034565 0.018911
39 0.019318 0.025579 -0.060811
40 -0.020973 0.027007 0.015022
41 -0.012778 0.006718 0.064495
42 0.000372 0.067986 0.011753
43 0.029590 -0.018322 0.022391
44 0.028959 -0.027125 -0.029157
45 -0.023737 -0.025201 -0.012659
46 -0.020022 -0.012122 -0.039150
47 -0.004589 0.289444 0.025585
48 -0.004613 -0.125028 -0.073216
49 -0.012990 0.006032 0.435042
50 -0.001441 -0.117712 0.716988
51 0.006115 0.000964 0.418955
52 0.000298 -0.111730 0.713811
53 0.006411 0.002600 0.412204
54 0.002392 -0.118822 0.700594
55 -0.011136 0.182690 0.681707
56 -0.000562 -0.060149 0.071276
57 -0.004988 0.153518 0.660940
58 -0.008152 -0.061150 0.065492
59 0.009508 0.178090 0.666140
60 0.005571 -0.059135 0.037579
61 -0.005985 -0.043010 0.031896
62 0.004452 0.024095 -0.159892
63 0.003204 -0.044790 0.019407
64 -0.003388 0.039262 -0.176543
65 0.011481 -0.042769 0.030612
66 0.006082 0.025477 -0.151802
67 -0.019120 -0.196422 -0.293742
68 -0.002800 0.203281 -0.188655
69 0.006880 -0.203135 -0.270599
70 0.000181 0.202723 -0.185303
71 0.015977 -0.196578 -0.298526
72 0.005346 0.217899 -0.190813
73 -0.000709 0.020834 -0.007531
74 -0.002654 -0.008290 0.103364
75 0.002257 0.020580 -0.002430
76 0.004985 -0.009415 0.112184
77 0.002943 0.019973 -0.008430
78 0.002619 -0.010089 0.096786
79 0.003101 0.044686 0.106178
80 0.001311 -0.040403 0.046831
81 -0.000432 0.042899 0.099498
82 -0.000039 -0.039116 0.043069
83 0.000036 0.043521 0.109681
84 0.000246 -0.043423 0.053624
85 0.000551 -0.004243 0.067518
86 0.001960 0.082564 0.026246
87 -0.002824 0.000069 0.072369
88 -0.005880 0.081706 0.028991
89 0.000150 -0.007193 0.072085
90 0.000933 0.081821 0.029050
91 -0.000374 -0.029054 -0.161051
92 -0.001413 -0.009808 -0.120578
93 0.002127 -0.030810 -0.167337
94 0.002341 -0.010765 -0.120254
95 -0.002687 -0.033082 -0.172236
96 -0.001471 -0.004713 -0.118285
97 0.000484 0.033441 0.164116
98 0.001526 0.009639 0.179782
99 -0.000279 0.033987 0.164527
100 -0.000004 0.010264 0.179226
101 0.000351 0.033110 0.164865
102 0.000074 0.009669 0.180639
103 0.001791 -0.015468 0.040871
104 0.001824 -0.023394 0.018205
105 -0.000979 -0.015218 0.039496
106 -0.000694 -0.022937 0.016270
107 -0.000408 -0.014386 0.039932
108 -0.000006 -0.022188 0.019431
109 -0.000238 -0.172251 -0.168492
110 -0.000049 -0.162806 -0.182643
111 -0.000056 -0.171386 -0.168659
112 -0.000349 -0.162335 -0.181735
113 -0.000793 -0.170738 -0.169459
114 -0.000526 -0.162965 -0.182300
115 -0.000196 0.057356 -0.209148
116 -0.000989 0.079814 -0.203664
117 -0.000311 0.057010 -0.208268
118 -0.000667 0.078236 -0.204981
119 0.000202 0.054828 -0.209936
120 -0.000207 0.079475 -0.203497
121 -0.000062 0.070622 -0.342362
122 -0.000147 0.062386 -0.337709
123 -0.000024 0.071544 -0.336814
124 0.000177 0.063278 -0.334432
125 -0.000012 0.069981 -0.350348
126 0.000210 0.061102 -0.349119
127 -0.000019 -0.029387 -0.205119
128 0.000026 -0.030772 -0.207282
129 0.000036 -0.030235 -0.210063
130 -0.000060 -0.031230 -0.209485
131 -0.000002 -0.028281 -0.196826
132 -0.000031 -0.029164 -0.195675
133 -0.025141 -0.049336 -0.024809
134 0.023937 -0.043963 -0.016290
135 0.008986 -0.059999 -0.036856
----------------------------------------
Tot 0.045044 0.072401 0.400588
----------------------------------------
Max 0.716988
Res 0.130364 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.289444 constrained
Stress-tensor-Voigt (kbar): -18.25 -17.42 -8.86 0.00 -0.51 -0.01
(Free)E + p*V (eV/cell) -118142.7093
Target enthalpy (eV/cell) -118191.8249
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.328 0.917 0.019 0.213 0.335 0.216 0.069 0.037 0.094
0.097 0.063 0.089 0.090 0.089
134 2.321 0.908 0.020 0.213 0.330 0.215 0.070 0.038 0.095
0.098 0.063 0.089 0.091 0.090
135 2.346 0.952 0.018 0.211 0.348 0.222 0.065 0.036 0.085
0.091 0.060 0.088 0.084 0.084
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.668 1.814 -0.017 1.772 1.708 1.602 -0.094 -0.079 -0.059
0.005 0.005 0.003 0.003 0.005
2 6.791 1.846 -0.031 1.675 1.899 1.669 -0.084 -0.144 -0.070
0.007 0.006 0.004 0.007 0.006
3 6.771 1.854 -0.032 1.612 1.893 1.702 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
4 6.774 1.834 -0.032 1.798 1.699 1.734 -0.116 -0.083 -0.091
0.008 0.008 0.005 0.004 0.006
5 6.771 1.858 -0.034 1.612 1.884 1.704 -0.063 -0.136 -0.086
0.006 0.006 0.005 0.007 0.007
6 6.772 1.833 -0.031 1.797 1.699 1.731 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.665 1.815 -0.017 1.774 1.701 1.604 -0.096 -0.078 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.794 1.845 -0.031 1.675 1.906 1.669 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.669 1.818 -0.019 1.775 1.704 1.606 -0.097 -0.079 -0.061
0.006 0.005 0.003 0.003 0.005
10 6.794 1.845 -0.031 1.675 1.905 1.669 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.769 1.860 -0.034 1.614 1.880 1.704 -0.063 -0.136 -0.086
0.006 0.006 0.005 0.007 0.007
12 6.771 1.832 -0.031 1.796 1.699 1.731 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.043 1.801 1.694 1.758 -0.111 -0.093 -0.100
0.006 0.007 0.006 0.007 0.006
26 6.800 1.859 -0.042 1.746 1.747 1.764 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.799 1.861 -0.043 1.800 1.697 1.755 -0.111 -0.093 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.743 1.747 1.761 -0.098 -0.106 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.802 1.861 -0.044 1.802 1.696 1.760 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.799 1.859 -0.042 1.746 1.747 1.764 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.790 1.860 -0.040 1.736 1.765 1.736 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.821 1.862 -0.047 1.775 1.718 1.789 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.797 1.860 -0.041 1.744 1.767 1.737 -0.099 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.821 1.861 -0.046 1.776 1.717 1.788 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.797 1.860 -0.041 1.744 1.766 1.737 -0.099 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
36 6.818 1.861 -0.046 1.775 1.716 1.788 -0.107 -0.093 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.828 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.813 1.855 -0.041 1.762 1.755 1.758 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.813 1.855 -0.041 1.762 1.755 1.759 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.830 1.854 -0.043 1.778 1.749 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.814 1.855 -0.041 1.762 1.755 1.759 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.776 1.758 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.286 0.460 0.254 1.982 1.965 1.967 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.238 0.243 0.193
14 11.213 0.363 0.243 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.265
15 11.286 0.462 0.244 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.244 0.195
16 11.210 0.369 0.237 1.969 1.984 1.974 1.978 1.972 0.005
0.002 0.007 0.007 0.006 0.199 0.238 0.261
17 11.284 0.458 0.256 1.983 1.965 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.238 0.242 0.193
18 11.212 0.364 0.242 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.264
19 11.192 0.359 0.227 1.975 1.981 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.228
20 11.173 0.355 0.280 1.979 1.977 1.964 1.973 1.976 0.003
0.007 0.008 0.009 0.005 0.191 0.218 0.227
21 11.187 0.350 0.229 1.975 1.980 1.975 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.238 0.231 0.229
22 11.173 0.366 0.272 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.224
23 11.186 0.350 0.228 1.975 1.980 1.975 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.231 0.229
24 11.173 0.367 0.271 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.224
37 11.177 0.360 0.222 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.229
38 11.217 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
39 11.174 0.356 0.224 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.228
40 11.218 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
41 11.174 0.358 0.222 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.228
42 11.219 0.414 0.196 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.228
43 11.217 0.404 0.204 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.228 0.242
44 11.179 0.323 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.227
45 11.215 0.400 0.206 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.229 0.242
46 11.179 0.322 0.249 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.217 0.411 0.201 1.977 1.980 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.241
48 11.181 0.327 0.246 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
61 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
63 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
70 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.231 0.233 0.232
86 11.171 0.320 0.244 1.975 1.981 1.973 1.982 1.975 0.005
0.004 0.005 0.004 0.006 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 335 MB
siesta: ==============================
Begin CG move = 33
==============================
outcoor: Atomic coordinates (fractional):
0.48418165 0.44085215 0.38750877 2 1 O
0.48469945 0.90633294 0.38036357 2 2 O
0.98423409 0.16623535 0.38059591 2 3 O
0.98474619 0.64656035 0.38200592 2 4 O
0.65189134 0.15964561 0.38183038 2 5 O
0.65063012 0.64653635 0.38269770 2 6 O
0.81846502 0.44571343 0.38865571 2 7 O
0.81671917 0.91227137 0.38007528 2 8 O
0.15023053 0.44449404 0.38780962 2 9 O
0.15168358 0.91251573 0.38010986 2 10 O
0.31690491 0.15991122 0.38200275 2 11 O
0.31751501 0.64643608 0.38260621 2 12 O
0.65187722 0.30877099 0.36581489 3 13 Zn
0.64974368 0.83820546 0.36878288 3 14 Zn
0.98464009 0.31797493 0.36560945 3 15 Zn
0.98476554 0.83971568 0.36990738 3 16 Zn
0.31631690 0.30814164 0.36529891 3 17 Zn
0.31874074 0.83818061 0.36897553 3 18 Zn
0.48437732 0.07697856 0.37100301 3 19 Zn
0.48431137 0.61426084 0.35995043 3 20 Zn
0.15008878 0.07867621 0.36934418 3 21 Zn
0.15118376 0.60648339 0.36003507 3 22 Zn
0.81864254 0.07896111 0.36939040 3 23 Zn
0.81748300 0.60647187 0.36053104 3 24 Zn
0.65127776 0.33486506 0.32550157 2 25 O
0.65123671 0.82790759 0.32511659 2 26 O
0.98429622 0.33274390 0.32482263 2 27 O
0.98442429 0.82839662 0.32577948 2 28 O
0.31732320 0.33477215 0.32512011 2 29 O
0.31748613 0.82806611 0.32520334 2 30 O
0.48438069 0.08280850 0.32440878 2 31 O
0.48446053 0.58299573 0.32105049 2 32 O
0.15346714 0.08257108 0.32443549 2 33 O
0.15154114 0.58270244 0.32064217 2 34 O
0.81527639 0.08236078 0.32449723 2 35 O
0.81724145 0.58263389 0.32093441 2 36 O
0.81803613 0.41190344 0.30895048 3 37 Zn
0.81772060 0.91343150 0.31120692 3 38 Zn
0.15060365 0.41178362 0.30897446 3 39 Zn
0.15105394 0.91350506 0.31114876 3 40 Zn
0.48469011 0.41166353 0.30883227 3 41 Zn
0.48429574 0.91440021 0.31106813 3 42 Zn
0.65023946 0.16183604 0.30899012 3 43 Zn
0.65063380 0.67134809 0.30700546 3 44 Zn
0.31859997 0.16174503 0.30899924 3 45 Zn
0.31833498 0.67143390 0.30701806 3 46 Zn
0.98431093 0.15891520 0.30917998 3 47 Zn
0.98417917 0.67269249 0.30726024 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31839926 0.51018447 0.40260672 1 133 Al
0.64893357 0.51050180 0.40272207 1 134 Al
0.98571532 0.51440147 0.40375930 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.4533 D
Electric field for dipole correction = 0.000000 0.000000 0.001231 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.7952 -118191.4317 -118191.4511 0.0407 -4.1664
Dipole moment in unit cell = 0.0000 0.0000 -8.8839 D
Electric field for dipole correction = 0.000000 0.000000 0.002456 Ry/Bohr/e
siesta: 2 -118192.0325 -118191.6614 -118191.6808 0.1071 -3.4228
Dipole moment in unit cell = 0.0000 0.0000 -5.5066 D
Electric field for dipole correction = 0.000000 0.000000 0.001522 Ry/Bohr/e
siesta: 3 -118191.7663 -118191.5097 -118191.5355 0.0294 -3.9821
Dipole moment in unit cell = 0.0000 0.0000 -5.7408 D
Electric field for dipole correction = 0.000000 0.000000 0.001587 Ry/Bohr/e
siesta: 4 -118191.7657 -118191.5300 -118191.5493 0.0263 -3.9412
Dipole moment in unit cell = 0.0000 0.0000 -5.2286 D
Electric field for dipole correction = 0.000000 0.000000 0.001445 Ry/Bohr/e
siesta: 5 -118191.7669 -118191.6579 -118191.6773 0.0119 -4.0289
Dipole moment in unit cell = 0.0000 0.0000 -5.3537 D
Electric field for dipole correction = 0.000000 0.000000 0.001480 Ry/Bohr/e
siesta: 6 -118191.7672 -118191.7002 -118191.7196 0.0063 -4.0067
Dipole moment in unit cell = 0.0000 0.0000 -5.2579 D
Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 7 -118191.7653 -118191.7495 -118191.7689 0.0017 -4.0230
Dipole moment in unit cell = 0.0000 0.0000 -5.2773 D
Electric field for dipole correction = 0.000000 0.000000 0.001459 Ry/Bohr/e
siesta: 8 -118191.7651 -118191.7518 -118191.7712 0.0017 -4.0195
Dipole moment in unit cell = 0.0000 0.0000 -5.3213 D
Electric field for dipole correction = 0.000000 0.000000 0.001471 Ry/Bohr/e
siesta: 9 -118191.7644 -118191.7606 -118191.7800 0.0009 -4.0105
Dipole moment in unit cell = 0.0000 0.0000 -5.3195 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 10 -118191.7644 -118191.7612 -118191.7806 0.0007 -4.0112
Dipole moment in unit cell = 0.0000 0.0000 -5.3202 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 11 -118191.7644 -118191.7622 -118191.7816 0.0004 -4.0120
Dipole moment in unit cell = 0.0000 0.0000 -5.3193 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: E_KS(eV) = -118191.7633
siesta: Atomic forces (eV/Ang):
1 -0.000727 0.097945 0.145596
2 -0.090343 0.338188 0.138705
3 0.031471 -0.008657 0.048357
4 0.035307 0.182662 0.112097
5 -0.078409 0.197934 0.226953
6 -0.008984 0.109822 -0.085456
7 -0.016979 -0.059191 0.081751
8 -0.090732 -0.359569 -0.040228
9 0.034038 -0.073635 0.083525
10 0.205533 -0.352026 0.003872
11 0.052046 0.239652 0.136343
12 -0.011507 0.091738 -0.117523
13 -0.144712 0.397387 -0.180866
14 0.714627 0.017242 0.133199
15 -0.011240 0.168420 -0.016709
16 -0.150365 -0.187694 0.012967
17 0.168825 0.352469 0.067529
18 -0.616394 0.037612 0.183592
19 -0.023078 -0.197933 -0.026540
20 -0.005288 0.021362 0.049875
21 -0.029957 -0.046243 0.119210
22 0.024977 0.010307 -0.140851
23 0.048025 -0.192556 0.097949
24 -0.018991 0.006203 -0.184755
25 -0.022351 -0.010320 -0.061182
26 -0.106840 -0.157922 0.141544
27 0.001507 0.055684 -0.017056
28 0.010882 -0.112222 0.048372
29 0.066773 -0.008815 -0.018526
30 0.091097 -0.178260 0.148187
31 0.003106 0.087882 0.066990
32 -0.007963 -0.034402 -0.148397
33 -0.226821 0.064400 -0.138310
34 -0.060004 0.044967 -0.004179
35 0.225381 0.082650 -0.172788
36 0.053270 0.058808 0.073656
37 -0.033142 0.025933 -0.064400
38 0.057001 0.135358 -0.142394
39 -0.010228 0.046922 -0.135916
40 -0.054628 0.124264 -0.127648
41 -0.010699 0.112253 0.094584
42 0.007344 0.076597 -0.126271
43 0.053643 -0.028971 0.059727
44 0.096982 -0.004915 -0.083720
45 -0.047340 -0.038258 0.006169
46 -0.090237 0.017467 -0.075870
47 -0.007531 0.139815 0.107335
48 -0.007799 -0.165197 -0.099207
49 -0.024507 -0.009097 0.479309
50 0.004003 -0.120378 0.809675
51 0.014339 -0.014513 0.471313
52 -0.004460 -0.115073 0.808138
53 0.009308 -0.010694 0.497800
54 0.001621 -0.120290 0.780096
55 -0.012560 0.199068 0.715204
56 -0.011067 -0.066550 0.119758
57 -0.006491 0.140641 0.680351
58 -0.009776 -0.059979 0.109040
59 0.012438 0.191236 0.699636
60 0.017788 -0.062816 0.074414
61 -0.004796 -0.072972 0.035590
62 0.005394 0.027936 -0.148061
63 0.000978 -0.073462 0.024777
64 -0.002312 0.052924 -0.181595
65 0.012535 -0.070505 0.035313
66 0.004019 0.023960 -0.136690
67 -0.035441 -0.194690 -0.300045
68 -0.003427 0.221947 -0.172255
69 0.011317 -0.195224 -0.261475
70 -0.000590 0.221090 -0.172851
71 0.028131 -0.194581 -0.309362
72 0.006717 0.235540 -0.172417
73 -0.001796 0.026716 -0.007719
74 -0.003184 -0.010887 0.104068
75 0.002645 0.026190 -0.002182
76 0.004915 -0.014248 0.115625
77 0.003604 0.025520 -0.008960
78 0.003185 -0.011876 0.096951
79 0.005503 0.044967 0.109214
80 0.001529 -0.042456 0.038915
81 -0.001079 0.041853 0.101296
82 0.000092 -0.040991 0.033282
83 -0.001699 0.043654 0.113993
84 -0.000133 -0.045347 0.045333
85 0.000721 -0.006324 0.066092
86 0.002145 0.087072 0.027121
87 -0.003191 -0.002376 0.070956
88 -0.007047 0.086100 0.029226
89 0.000348 -0.010030 0.070035
90 0.001927 0.086419 0.029558
91 -0.000887 -0.027585 -0.161207
92 -0.002009 -0.013133 -0.116646
93 0.003079 -0.029330 -0.168217
94 0.002872 -0.014281 -0.116226
95 -0.003123 -0.032334 -0.175131
96 -0.001398 -0.008101 -0.114668
97 0.000583 0.034278 0.164594
98 0.001838 0.008450 0.179449
99 -0.000298 0.034699 0.164822
100 -0.000035 0.009016 0.178426
101 0.000305 0.034026 0.165470
102 -0.000151 0.008414 0.180399
103 0.001574 -0.015999 0.041932
104 0.001684 -0.022622 0.016967
105 -0.000908 -0.015643 0.040675
106 -0.000702 -0.022207 0.015206
107 -0.000305 -0.014920 0.040897
108 0.000146 -0.021460 0.018142
109 -0.000283 -0.173205 -0.168640
110 -0.000080 -0.161823 -0.182933
111 -0.000132 -0.172416 -0.168744
112 -0.000516 -0.161378 -0.181765
113 -0.000664 -0.171766 -0.169573
114 -0.000333 -0.161977 -0.182364
115 -0.000167 0.056897 -0.209421
116 -0.000967 0.080247 -0.203039
117 -0.000244 0.056583 -0.208739
118 -0.000575 0.078769 -0.204523
119 0.000107 0.054381 -0.210314
120 -0.000324 0.079999 -0.203042
121 -0.000058 0.070870 -0.342208
122 -0.000138 0.062173 -0.337736
123 -0.000069 0.071796 -0.336697
124 0.000130 0.063075 -0.334473
125 0.000014 0.070253 -0.350232
126 0.000261 0.060880 -0.349151
127 -0.000019 -0.029389 -0.205153
128 0.000028 -0.030772 -0.207339
129 0.000034 -0.030241 -0.210100
130 -0.000072 -0.031237 -0.209544
131 -0.000001 -0.028288 -0.196864
132 -0.000021 -0.029175 -0.195734
133 0.063230 -0.163883 -0.074722
134 -0.074129 -0.165356 -0.079996
135 0.003372 -0.087592 -0.062013
----------------------------------------
Tot 0.010840 0.441329 0.267580
----------------------------------------
Max 0.809675
Res 0.157763 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.714627 constrained
Stress-tensor-Voigt (kbar): -18.02 -17.39 -8.10 -0.01 -0.49 -0.01
(Free)E + p*V (eV/cell) -118143.8000
Target enthalpy (eV/cell) -118191.7827
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.332 0.923 0.019 0.212 0.339 0.217 0.069 0.037 0.093
0.097 0.062 0.087 0.089 0.088
134 2.326 0.916 0.019 0.213 0.334 0.216 0.069 0.038 0.093
0.098 0.063 0.088 0.089 0.089
135 2.344 0.954 0.018 0.211 0.350 0.222 0.064 0.037 0.084
0.090 0.059 0.087 0.083 0.083
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.662 1.815 -0.016 1.768 1.710 1.594 -0.094 -0.079 -0.057
0.005 0.005 0.003 0.003 0.005
2 6.797 1.844 -0.031 1.680 1.903 1.669 -0.086 -0.144 -0.068
0.007 0.006 0.004 0.007 0.006
3 6.772 1.855 -0.032 1.614 1.892 1.702 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
4 6.779 1.835 -0.034 1.802 1.703 1.735 -0.117 -0.084 -0.092
0.008 0.008 0.005 0.004 0.006
5 6.774 1.859 -0.035 1.618 1.884 1.702 -0.064 -0.136 -0.085
0.006 0.006 0.005 0.007 0.007
6 6.775 1.833 -0.032 1.801 1.701 1.733 -0.116 -0.084 -0.090
0.008 0.008 0.006 0.004 0.006
7 6.668 1.816 -0.017 1.775 1.704 1.606 -0.097 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.792 1.845 -0.031 1.673 1.906 1.669 -0.082 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
9 6.672 1.819 -0.019 1.775 1.708 1.608 -0.098 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.794 1.845 -0.031 1.674 1.907 1.670 -0.082 -0.145 -0.072
0.007 0.006 0.004 0.006 0.006
11 6.770 1.861 -0.035 1.619 1.878 1.701 -0.065 -0.135 -0.085
0.006 0.006 0.005 0.007 0.007
12 6.774 1.832 -0.031 1.799 1.701 1.733 -0.116 -0.084 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.797 1.860 -0.043 1.802 1.690 1.758 -0.111 -0.092 -0.100
0.006 0.007 0.006 0.007 0.006
26 6.801 1.859 -0.042 1.748 1.747 1.763 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.799 1.861 -0.043 1.797 1.699 1.756 -0.110 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.795 1.860 -0.041 1.743 1.746 1.759 -0.098 -0.105 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.801 1.861 -0.044 1.803 1.694 1.760 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.799 1.859 -0.042 1.747 1.747 1.762 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.786 1.861 -0.040 1.731 1.764 1.735 -0.096 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.822 1.862 -0.047 1.775 1.719 1.789 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.793 1.860 -0.041 1.743 1.763 1.736 -0.099 -0.107 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.821 1.862 -0.046 1.774 1.719 1.788 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.792 1.860 -0.041 1.742 1.762 1.737 -0.098 -0.107 -0.095
0.006 0.007 0.006 0.007 0.006
36 6.818 1.861 -0.045 1.772 1.718 1.787 -0.107 -0.094 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.827 1.854 -0.043 1.776 1.749 1.771 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.809 1.855 -0.040 1.759 1.754 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.827 1.854 -0.042 1.776 1.750 1.771 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.810 1.855 -0.040 1.759 1.754 1.757 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.828 1.854 -0.043 1.778 1.747 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.811 1.855 -0.041 1.760 1.755 1.757 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.044 1.776 1.758 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.758 1.754 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.833 1.855 -0.044 1.776 1.757 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.749 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -0.096 -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 11.279 0.456 0.253 1.982 1.965 1.968 1.984 1.963 0.006
0.009 0.010 0.006 0.005 0.236 0.243 0.192
14 11.211 0.361 0.243 1.968 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.265
15 11.285 0.458 0.246 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.239 0.245 0.197
16 11.211 0.375 0.234 1.968 1.985 1.974 1.979 1.972 0.005
0.002 0.007 0.007 0.006 0.198 0.237 0.261
17 11.279 0.456 0.254 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.236 0.242 0.193
18 11.211 0.363 0.241 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.199 0.239 0.264
19 11.190 0.361 0.227 1.975 1.981 1.974 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.235 0.228 0.228
20 11.170 0.347 0.284 1.979 1.977 1.964 1.974 1.976 0.003
0.007 0.008 0.009 0.005 0.192 0.219 0.226
21 11.186 0.346 0.232 1.975 1.979 1.975 1.980 1.971 0.006
0.004 0.007 0.004 0.006 0.238 0.232 0.228
22 11.170 0.363 0.272 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.223
23 11.184 0.344 0.232 1.975 1.980 1.975 1.980 1.971 0.006
0.004 0.007 0.004 0.006 0.238 0.232 0.228
24 11.169 0.363 0.272 1.978 1.978 1.965 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.223
37 11.179 0.364 0.219 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.228
38 11.219 0.416 0.195 1.977 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.228
39 11.175 0.359 0.222 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.228 0.228
40 11.220 0.416 0.195 1.977 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.227 0.228
41 11.178 0.366 0.218 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.227
42 11.220 0.417 0.194 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.227
43 11.221 0.410 0.202 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.222 0.229 0.243
44 11.180 0.326 0.247 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
45 11.219 0.405 0.204 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.229 0.243
46 11.179 0.324 0.248 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.221 0.418 0.197 1.977 1.980 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.241
48 11.184 0.332 0.244 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.231
62 11.162 0.319 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.231 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
65 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.232 0.230 0.231
66 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.231 0.231 0.226
70 11.182 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.233
71 11.176 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.321 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 337 MB
siesta: ==============================
Begin CG move = 34
==============================
outcoor: Atomic coordinates (fractional):
0.48424775 0.44158090 0.38801681 2 1 O
0.48447873 0.90791153 0.38017044 2 2 O
0.98428441 0.16518312 0.38018624 2 3 O
0.98463608 0.64695551 0.38235296 2 4 O
0.65147209 0.16137632 0.38119412 2 5 O
0.65065170 0.64651678 0.38259400 2 6 O
0.81824922 0.44472004 0.38899091 2 7 O
0.81713180 0.91091913 0.37965616 2 8 O
0.15050391 0.44389586 0.38823286 2 9 O
0.15151430 0.91118668 0.37971719 2 10 O
0.31730704 0.16146189 0.38127640 2 11 O
0.31772943 0.64650559 0.38251460 2 12 O
0.65074778 0.31077321 0.36545813 3 13 Zn
0.65087391 0.83841357 0.36857876 3 14 Zn
0.98456060 0.31805624 0.36564478 3 15 Zn
0.98450937 0.83873176 0.36926625 3 16 Zn
0.31761347 0.30998810 0.36501258 3 17 Zn
0.31778005 0.83840020 0.36870204 3 18 Zn
0.48438812 0.07698837 0.36999841 3 19 Zn
0.48431885 0.61383559 0.35988467 3 20 Zn
0.15035643 0.07835884 0.36883394 3 21 Zn
0.15105787 0.60609289 0.36018627 3 22 Zn
0.81834887 0.07836174 0.36886394 3 23 Zn
0.81768223 0.60616206 0.36053720 3 24 Zn
0.65114673 0.33501909 0.32498755 2 25 O
0.65103116 0.82794485 0.32493254 2 26 O
0.98434478 0.33465532 0.32495464 2 27 O
0.98441399 0.82885679 0.32532403 2 28 O
0.31750825 0.33494860 0.32472248 2 29 O
0.31768305 0.82806892 0.32499609 2 30 O
0.48432633 0.08294034 0.32419913 2 31 O
0.48444644 0.58328135 0.32085186 2 32 O
0.15250609 0.08310156 0.32408691 2 33 O
0.15106471 0.58314880 0.32079970 2 34 O
0.81629341 0.08300371 0.32412463 2 35 O
0.81768206 0.58312608 0.32100933 2 36 O
0.81807230 0.41223818 0.30885803 3 37 Zn
0.81767183 0.91402477 0.31078043 3 38 Zn
0.15052175 0.41219123 0.30883947 3 39 Zn
0.15109469 0.91405270 0.31072938 3 40 Zn
0.48458529 0.41233803 0.30874488 3 41 Zn
0.48433139 0.91421105 0.31070185 3 42 Zn
0.65042141 0.16191819 0.30896307 3 43 Zn
0.65117129 0.67145128 0.30693307 3 44 Zn
0.31835363 0.16183290 0.30895578 3 45 Zn
0.31770565 0.67151991 0.30697370 3 46 Zn
0.98435349 0.15976691 0.30920896 3 47 Zn
0.98424588 0.67244409 0.30720245 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31882999 0.50998501 0.40260327 1 133 Al
0.64874919 0.51013720 0.40265474 1 134 Al
0.98540820 0.51393817 0.40383580 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -6.0371 D
Electric field for dipole correction = 0.000000 0.000000 0.001669 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8201 -118192.1044 -118192.1237 0.0310 -3.8684
Dipole moment in unit cell = 0.0000 0.0000 -2.6784 D
Electric field for dipole correction = 0.000000 0.000000 0.000740 Ry/Bohr/e
siesta: 2 -118191.9812 -118191.7767 -118191.7960 0.0577 -4.4530
Dipole moment in unit cell = 0.0000 0.0000 -4.9094 D
Electric field for dipole correction = 0.000000 0.000000 0.001357 Ry/Bohr/e
siesta: 3 -118191.8168 -118192.0055 -118192.0263 0.0203 -4.0638
Dipole moment in unit cell = 0.0000 0.0000 -4.9454 D
Electric field for dipole correction = 0.000000 0.000000 0.001367 Ry/Bohr/e
siesta: 4 -118191.8159 -118192.0060 -118192.0253 0.0203 -4.0575
Dipole moment in unit cell = 0.0000 0.0000 -5.3934 D
Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e
siesta: 5 -118191.8103 -118191.8488 -118191.8682 0.0054 -3.9792
Dipole moment in unit cell = 0.0000 0.0000 -5.4003 D
Electric field for dipole correction = 0.000000 0.000000 0.001493 Ry/Bohr/e
siesta: 6 -118191.8096 -118191.8460 -118191.8654 0.0050 -3.9781
Dipole moment in unit cell = 0.0000 0.0000 -5.4281 D
Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e
siesta: 7 -118191.8073 -118191.8080 -118191.8274 0.0016 -3.9745
Dipole moment in unit cell = 0.0000 0.0000 -5.3953 D
Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e
siesta: 8 -118191.8074 -118191.8047 -118191.8240 0.0013 -3.9813
Dipole moment in unit cell = 0.0000 0.0000 -5.4039 D
Electric field for dipole correction = 0.000000 0.000000 0.001494 Ry/Bohr/e
siesta: 9 -118191.8072 -118191.8040 -118191.8234 0.0012 -3.9801
Dipole moment in unit cell = 0.0000 0.0000 -5.4019 D
Electric field for dipole correction = 0.000000 0.000000 0.001493 Ry/Bohr/e
siesta: 10 -118191.8072 -118191.8052 -118191.8246 0.0009 -3.9795
Dipole moment in unit cell = 0.0000 0.0000 -5.3997 D
Electric field for dipole correction = 0.000000 0.000000 0.001492 Ry/Bohr/e
siesta: 11 -118191.8072 -118191.8053 -118191.8246 0.0008 -3.9799
Dipole moment in unit cell = 0.0000 0.0000 -5.4067 D
Electric field for dipole correction = 0.000000 0.000000 0.001494 Ry/Bohr/e
siesta: 12 -118191.8072 -118191.8061 -118191.8255 0.0002 -3.9784
Dipole moment in unit cell = 0.0000 0.0000 -5.4080 D
Electric field for dipole correction = 0.000000 0.000000 0.001495 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8063
siesta: Atomic forces (eV/Ang):
1 -0.002679 -0.007951 0.044029
2 -0.014449 0.085911 0.023000
3 0.008834 0.013294 0.053339
4 0.023131 0.082992 -0.001848
5 -0.015306 0.004279 0.134107
6 -0.006544 0.038802 -0.059694
7 -0.014252 -0.006659 0.007163
8 0.008927 -0.083466 0.032739
9 0.012238 -0.029658 0.045524
10 0.013864 -0.096503 0.037960
11 0.010420 0.033162 0.108192
12 -0.010799 0.018353 -0.075318
13 -0.011524 0.133259 -0.085607
14 0.157528 -0.002763 0.078814
15 -0.003417 0.084653 0.034982
16 -0.026184 -0.098223 0.177667
17 0.031736 0.214151 0.064905
18 -0.141534 -0.004167 0.116296
19 -0.009503 -0.087672 -0.069764
20 0.000011 0.101934 -0.010435
21 0.022553 -0.054434 0.198250
22 -0.011129 0.084844 -0.065406
23 -0.015156 -0.077967 0.188719
24 0.011789 0.061832 -0.073653
25 -0.019495 0.000758 0.029486
26 -0.046639 -0.082264 0.109661
27 -0.001765 -0.010331 -0.048161
28 0.005460 -0.097917 0.054466
29 0.039582 0.005468 0.017165
30 0.039276 -0.094283 0.111362
31 0.008975 0.038764 0.019242
32 -0.005109 0.000396 -0.066346
33 -0.099615 0.013812 -0.068669
34 -0.004370 0.002906 -0.026100
35 0.090708 0.022403 -0.088846
36 -0.000288 0.012588 0.030961
37 -0.029240 0.022790 -0.030887
38 0.026257 0.044779 0.004458
39 0.018238 0.025747 -0.064851
40 -0.026887 0.033028 0.016884
41 -0.012944 0.015233 0.070611
42 0.000691 0.069887 -0.004190
43 0.030658 -0.019251 0.025465
44 0.034231 -0.028828 -0.035040
45 -0.025104 -0.026697 -0.010764
46 -0.024058 -0.009645 -0.041842
47 -0.001837 0.279857 0.030174
48 -0.004486 -0.127994 -0.074978
49 -0.013493 0.005148 0.437604
50 -0.001484 -0.118057 0.723571
51 0.006515 -0.000010 0.422359
52 0.000369 -0.112131 0.720454
53 0.006524 0.002016 0.417411
54 0.002347 -0.118623 0.706374
55 -0.011104 0.183445 0.683005
56 -0.001210 -0.060767 0.074135
57 -0.005022 0.152983 0.661361
58 -0.008213 -0.061367 0.067926
59 0.009517 0.178728 0.667606
60 0.006294 -0.059626 0.039641
61 -0.005836 -0.045141 0.032724
62 0.004404 0.024462 -0.158726
63 0.003056 -0.046684 0.020186
64 -0.003275 0.040203 -0.176632
65 0.011492 -0.044784 0.031470
66 0.006013 0.025495 -0.150425
67 -0.020123 -0.196393 -0.293864
68 -0.002833 0.204599 -0.187226
69 0.007144 -0.202758 -0.269572
70 0.000119 0.204126 -0.184119
71 0.016728 -0.196509 -0.298910
72 0.005439 0.219117 -0.189225
73 -0.000856 0.021310 -0.007399
74 -0.002687 -0.008470 0.103544
75 0.002281 0.020987 -0.002268
76 0.004964 -0.009803 0.112483
77 0.003033 0.020433 -0.008279
78 0.002649 -0.010211 0.096922
79 0.003251 0.044686 0.106483
80 0.001266 -0.040530 0.046335
81 -0.000484 0.042767 0.099791
82 -0.000029 -0.039262 0.042463
83 -0.000072 0.043503 0.110081
84 0.000273 -0.043516 0.053130
85 0.000569 -0.004402 0.067357
86 0.001979 0.082895 0.026299
87 -0.002851 -0.000124 0.072237
88 -0.005971 0.082045 0.029003
89 0.000165 -0.007419 0.071903
90 0.001011 0.082177 0.029074
91 -0.000418 -0.028929 -0.161090
92 -0.001445 -0.010073 -0.120325
93 0.002207 -0.030684 -0.167428
94 0.002372 -0.011043 -0.119995
95 -0.002725 -0.033018 -0.172459
96 -0.001465 -0.004975 -0.118030
97 0.000491 0.033532 0.164151
98 0.001541 0.009573 0.179728
99 -0.000287 0.034056 0.164543
100 0.000002 0.010197 0.179120
101 0.000366 0.033208 0.164897
102 0.000042 0.009585 0.180604
103 0.001777 -0.015530 0.040934
104 0.001817 -0.023339 0.018090
105 -0.000973 -0.015275 0.039553
106 -0.000684 -0.022892 0.016158
107 -0.000403 -0.014447 0.039979
108 0.000024 -0.022140 0.019301
109 -0.000241 -0.172384 -0.168545
110 -0.000051 -0.162781 -0.182703
111 -0.000060 -0.171520 -0.168713
112 -0.000358 -0.162306 -0.181760
113 -0.000780 -0.170872 -0.169517
114 -0.000515 -0.162935 -0.182333
115 -0.000197 0.057368 -0.209194
116 -0.000988 0.079901 -0.203639
117 -0.000308 0.057021 -0.208333
118 -0.000662 0.078324 -0.204972
119 0.000197 0.054834 -0.209990
120 -0.000216 0.079562 -0.203487
121 -0.000073 0.070621 -0.342446
122 -0.000135 0.062350 -0.337819
123 -0.000026 0.071551 -0.336903
124 0.000163 0.063250 -0.334539
125 -0.000005 0.069980 -0.350442
126 0.000213 0.061071 -0.349229
127 -0.000019 -0.029371 -0.205019
128 0.000027 -0.030763 -0.207182
129 0.000035 -0.030218 -0.209964
130 -0.000061 -0.031222 -0.209384
131 -0.000002 -0.028264 -0.196726
132 -0.000030 -0.029157 -0.195575
133 -0.018555 -0.057162 -0.027723
134 0.016415 -0.052066 -0.019323
135 0.008660 -0.061806 -0.038719
----------------------------------------
Tot 0.037320 0.104553 0.403055
----------------------------------------
Max 0.723571
Res 0.131467 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.279857 constrained
Stress-tensor-Voigt (kbar): -18.23 -17.42 -8.81 0.00 -0.51 -0.01
(Free)E + p*V (eV/cell) -118142.7919
Target enthalpy (eV/cell) -118191.8257
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.328 0.917 0.019 0.213 0.335 0.216 0.069 0.037 0.094
0.097 0.063 0.088 0.090 0.089
134 2.321 0.908 0.020 0.213 0.330 0.215 0.070 0.038 0.095
0.098 0.063 0.089 0.091 0.090
135 2.346 0.952 0.018 0.211 0.348 0.222 0.065 0.036 0.085
0.091 0.060 0.088 0.084 0.084
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.668 1.814 -0.016 1.772 1.708 1.602 -0.094 -0.078 -0.059
0.005 0.005 0.003 0.003 0.005
2 6.792 1.846 -0.031 1.675 1.900 1.669 -0.084 -0.144 -0.070
0.007 0.006 0.004 0.007 0.006
3 6.771 1.854 -0.032 1.612 1.893 1.702 -0.064 -0.138 -0.086
0.005 0.006 0.005 0.007 0.007
4 6.774 1.834 -0.032 1.798 1.700 1.734 -0.116 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
5 6.771 1.859 -0.034 1.613 1.884 1.704 -0.063 -0.136 -0.086
0.006 0.006 0.005 0.007 0.007
6 6.772 1.833 -0.031 1.798 1.699 1.732 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.665 1.815 -0.017 1.774 1.701 1.604 -0.096 -0.078 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.794 1.845 -0.031 1.675 1.906 1.669 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.669 1.818 -0.019 1.775 1.705 1.606 -0.097 -0.079 -0.061
0.006 0.005 0.003 0.003 0.005
10 6.794 1.845 -0.031 1.675 1.905 1.669 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.769 1.860 -0.034 1.614 1.880 1.703 -0.063 -0.136 -0.086
0.006 0.006 0.005 0.007 0.007
12 6.771 1.832 -0.031 1.797 1.699 1.731 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.043 1.801 1.694 1.758 -0.111 -0.093 -0.100
0.006 0.007 0.006 0.007 0.006
26 6.800 1.859 -0.042 1.746 1.747 1.764 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.799 1.861 -0.043 1.800 1.697 1.755 -0.110 -0.093 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.797 1.859 -0.041 1.743 1.747 1.761 -0.098 -0.106 -0.102
0.006 0.007 0.006 0.008 0.007
29 6.802 1.861 -0.044 1.802 1.696 1.760 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.799 1.859 -0.042 1.746 1.747 1.763 -0.099 -0.106 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.790 1.860 -0.040 1.736 1.764 1.736 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.821 1.862 -0.047 1.775 1.718 1.789 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.797 1.860 -0.041 1.744 1.766 1.737 -0.099 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
34 6.821 1.861 -0.046 1.776 1.717 1.788 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
35 6.796 1.860 -0.041 1.744 1.766 1.737 -0.099 -0.108 -0.095
0.006 0.007 0.006 0.007 0.006
36 6.818 1.861 -0.046 1.775 1.716 1.788 -0.107 -0.093 -0.109
0.007 0.007 0.006 0.007 0.007
49 6.828 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.813 1.855 -0.041 1.761 1.755 1.758 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.813 1.855 -0.041 1.762 1.755 1.758 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
53 6.829 1.854 -0.043 1.778 1.749 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.813 1.855 -0.041 1.762 1.755 1.759 -0.103 -0.105 -0.102
0.007 0.007 0.006 0.007 0.006
55 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.776 1.758 1.773 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.758 1.757 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.835 1.855 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
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 1.761 -0.096 -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 11.285 0.460 0.254 1.982 1.965 1.967 1.983 1.963 0.006
0.009 0.010 0.006 0.005 0.238 0.243 0.193
14 11.213 0.362 0.243 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.198 0.240 0.265
15 11.286 0.462 0.244 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.244 0.195
16 11.210 0.370 0.236 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.007 0.007 0.006 0.199 0.238 0.261
17 11.284 0.458 0.255 1.983 1.965 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.237 0.242 0.193
18 11.212 0.364 0.242 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.264
19 11.191 0.359 0.227 1.975 1.981 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.007 0.237 0.229 0.228
20 11.173 0.355 0.280 1.979 1.977 1.964 1.973 1.976 0.003
0.007 0.008 0.009 0.005 0.191 0.218 0.227
21 11.187 0.350 0.229 1.975 1.980 1.975 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.238 0.231 0.229
22 11.173 0.366 0.272 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.224
23 11.186 0.350 0.229 1.975 1.980 1.975 1.980 1.972 0.006
0.005 0.007 0.004 0.006 0.237 0.231 0.228
24 11.173 0.367 0.271 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.224
37 11.177 0.360 0.222 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.229
38 11.217 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
39 11.174 0.356 0.223 1.977 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.228
40 11.218 0.412 0.197 1.977 1.980 1.976 1.980 1.976 0.005
0.005 0.007 0.005 0.006 0.237 0.227 0.228
41 11.175 0.358 0.222 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.224 0.228 0.228
42 11.219 0.414 0.195 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.227
43 11.217 0.405 0.204 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.229 0.242
44 11.179 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.227
45 11.216 0.401 0.206 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.229 0.242
46 11.179 0.322 0.249 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.217 0.411 0.201 1.977 1.980 1.976 1.978 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.241
48 11.181 0.328 0.246 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
61 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.163 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
63 11.172 0.332 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.162 0.318 0.243 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.229 0.229 0.231
67 11.174 0.341 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
68 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
70 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.179 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.321 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 13. Mean atomic displacement = 0.0168
* Maximum dynamic memory allocated = 339 MB
siesta: ==============================
Begin CG move = 35
==============================
outcoor: Atomic coordinates (fractional):
0.48418732 0.44110546 0.38780066 2 1 O
0.48448347 0.90763390 0.38032019 2 2 O
0.98432999 0.16588284 0.38051161 2 3 O
0.98489397 0.64733450 0.38215102 2 4 O
0.65158334 0.16041612 0.38178665 2 5 O
0.65058422 0.64681101 0.38255189 2 6 O
0.81825280 0.44524051 0.38881108 2 7 O
0.81697062 0.91108493 0.37995192 2 8 O
0.15045038 0.44402219 0.38806783 2 9 O
0.15172804 0.91124411 0.38000667 2 10 O
0.31716445 0.16081550 0.38187646 2 11 O
0.31751564 0.64659964 0.38243900 2 12 O
0.65129769 0.31059827 0.36551692 3 13 Zn
0.65155323 0.83827420 0.36882971 3 14 Zn
0.98457736 0.31862712 0.36568402 3 15 Zn
0.98443558 0.83857894 0.36993564 3 16 Zn
0.31713805 0.31049240 0.36528697 3 17 Zn
0.31713832 0.83824402 0.36905647 3 18 Zn
0.48430190 0.07634327 0.37045524 3 19 Zn
0.48431466 0.61482269 0.35990459 3 20 Zn
0.15039306 0.07814359 0.36946335 3 21 Zn
0.15103625 0.60693543 0.35998843 3 22 Zn
0.81838945 0.07813638 0.36948644 3 23 Zn
0.81766740 0.60679052 0.36040843 3 24 Zn
0.65105759 0.33493638 0.32533214 2 25 O
0.65075610 0.82732347 0.32522445 2 26 O
0.98430210 0.33348504 0.32479712 2 27 O
0.98446588 0.82787899 0.32567754 2 28 O
0.31773562 0.33488741 0.32497944 2 29 O
0.31790104 0.82737961 0.32530418 2 30 O
0.48443306 0.08314756 0.32435194 2 31 O
0.48441148 0.58312063 0.32085282 2 32 O
0.15221762 0.08289843 0.32416981 2 33 O
0.15130082 0.58291431 0.32066508 2 34 O
0.81647480 0.08279883 0.32418698 2 35 O
0.81742724 0.58293595 0.32101907 2 36 O
0.81780531 0.41221266 0.30885847 3 37 Zn
0.81792091 0.91401154 0.31103232 3 38 Zn
0.15072227 0.41214554 0.30880652 3 39 Zn
0.15084490 0.91397990 0.31099833 3 40 Zn
0.48453631 0.41206276 0.30891501 3 41 Zn
0.48431679 0.91482916 0.31090454 3 42 Zn
0.65057540 0.16173072 0.30902187 3 43 Zn
0.65115170 0.67118190 0.30691495 3 44 Zn
0.31828331 0.16158784 0.30896237 3 45 Zn
0.31786353 0.67140029 0.30692796 3 46 Zn
0.98431364 0.16132030 0.30924367 3 47 Zn
0.98416988 0.67165279 0.30710805 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31842698 0.50968233 0.40255810 1 133 Al
0.64899306 0.50996629 0.40266045 1 134 Al
0.98565707 0.51375275 0.40372613 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -4.8770 D
Electric field for dipole correction = 0.000000 0.000000 0.001348 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8475 -118191.5459 -118191.5653 0.0244 -4.0734
Dipole moment in unit cell = 0.0000 0.0000 -7.1444 D
Electric field for dipole correction = 0.000000 0.000000 0.001975 Ry/Bohr/e
siesta: 2 -118191.8856 -118191.7990 -118191.8183 0.0420 -3.7146
Dipole moment in unit cell = 0.0000 0.0000 -5.7358 D
Electric field for dipole correction = 0.000000 0.000000 0.001585 Ry/Bohr/e
siesta: 3 -118191.8355 -118191.6539 -118191.6733 0.0146 -3.9374
Dipole moment in unit cell = 0.0000 0.0000 -5.7707 D
Electric field for dipole correction = 0.000000 0.000000 0.001595 Ry/Bohr/e
siesta: 4 -118191.8354 -118191.6978 -118191.7171 0.0108 -3.9338
Dipole moment in unit cell = 0.0000 0.0000 -5.3417 D
Electric field for dipole correction = 0.000000 0.000000 0.001476 Ry/Bohr/e
siesta: 5 -118191.8371 -118191.7988 -118191.8181 0.0029 -4.0089
Dipole moment in unit cell = 0.0000 0.0000 -5.3178 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 6 -118191.8357 -118191.8252 -118191.8446 0.0013 -4.0091
Dipole moment in unit cell = 0.0000 0.0000 -5.3027 D
Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e
siesta: 7 -118191.8358 -118191.8288 -118191.8482 0.0012 -4.0104
Dipole moment in unit cell = 0.0000 0.0000 -5.3347 D
Electric field for dipole correction = 0.000000 0.000000 0.001475 Ry/Bohr/e
siesta: 8 -118191.8352 -118191.8329 -118191.8522 0.0007 -4.0048
Dipole moment in unit cell = 0.0000 0.0000 -5.3362 D
Electric field for dipole correction = 0.000000 0.000000 0.001475 Ry/Bohr/e
siesta: 9 -118191.8352 -118191.8329 -118191.8523 0.0007 -4.0045
Dipole moment in unit cell = 0.0000 0.0000 -5.3341 D
Electric field for dipole correction = 0.000000 0.000000 0.001474 Ry/Bohr/e
siesta: 10 -118191.8353 -118191.8340 -118191.8534 0.0005 -4.0053
Dipole moment in unit cell = 0.0000 0.0000 -5.3299 D
Electric field for dipole correction = 0.000000 0.000000 0.001473 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8345
siesta: Atomic forces (eV/Ang):
1 -0.009854 0.061421 0.096300
2 0.000831 -0.006641 0.010173
3 0.002703 0.059563 -0.008932
4 0.003234 0.009575 0.103118
5 -0.058035 0.332739 0.031081
6 0.031899 -0.022798 -0.001514
7 0.025036 -0.024389 0.020914
8 0.064165 -0.117047 0.089633
9 -0.002475 -0.058170 0.037863
10 -0.076118 -0.108941 0.094757
11 0.053503 0.321535 -0.010938
12 -0.028218 -0.033269 -0.013884
13 -0.076045 -0.164943 0.115438
14 -0.051732 0.001568 0.146040
15 -0.005042 -0.052390 -0.031568
16 -0.005600 -0.103034 -0.071431
17 0.094793 -0.162989 0.136219
18 0.056829 -0.013271 0.159367
19 -0.011114 0.056451 -0.121987
20 0.005332 0.013399 -0.084766
21 -0.008260 0.070463 0.092394
22 0.020472 -0.024333 -0.097486
23 0.022860 0.048121 0.080542
24 -0.013381 -0.007293 -0.052394
25 0.021191 0.015840 -0.108475
26 -0.016471 -0.050652 0.064066
27 -0.000373 0.146890 0.039482
28 -0.006036 -0.111499 0.030272
29 -0.023048 -0.009253 -0.000631
30 0.021170 -0.048160 0.078177
31 -0.005709 0.067999 0.026975
32 0.003534 -0.006088 -0.030355
33 -0.091169 0.056885 -0.030299
34 -0.033147 -0.020910 -0.022740
35 0.101166 0.064683 -0.036129
36 0.030516 -0.027965 -0.027299
37 -0.016996 -0.008339 -0.017141
38 0.007408 0.005940 -0.038427
39 0.021392 -0.021638 -0.042125
40 0.004722 0.011923 -0.027639
41 0.003520 0.062342 -0.015022
42 -0.002434 -0.008888 -0.014926
43 0.027291 -0.006830 0.031201
44 0.009172 0.065786 -0.019081
45 -0.042783 0.006440 0.036603
46 -0.014827 0.054284 -0.013582
47 0.003840 -0.032157 0.028381
48 0.001130 0.067998 0.012263
49 -0.017290 0.006892 0.460286
50 -0.003974 -0.131189 0.769901
51 0.006986 -0.001408 0.422035
52 0.002901 -0.124928 0.768472
53 0.010279 -0.006528 0.491757
54 0.002101 -0.118042 0.756703
55 -0.014060 0.195651 0.707399
56 0.002922 -0.066884 0.075295
57 -0.005499 0.172377 0.648125
58 -0.011891 -0.074351 0.040068
59 0.012991 0.187907 0.680152
60 0.005615 -0.064167 0.022710
61 0.002580 -0.058316 0.048107
62 -0.001804 0.029827 -0.170567
63 0.004584 -0.054890 0.021583
64 -0.003963 0.036416 -0.174651
65 0.001670 -0.060062 0.047002
66 0.013104 0.029624 -0.157681
67 -0.011222 -0.199743 -0.297482
68 -0.010235 0.219128 -0.177195
69 0.008670 -0.218305 -0.277757
70 0.001282 0.228029 -0.172656
71 0.006005 -0.202085 -0.304463
72 0.011623 0.233620 -0.178748
73 -0.001824 0.023509 -0.011456
74 -0.001937 -0.010115 0.108455
75 0.002211 0.023149 -0.003176
76 0.005118 -0.010647 0.113985
77 0.004054 0.022975 -0.012366
78 0.001749 -0.011631 0.101531
79 0.002385 0.046234 0.108132
80 0.002481 -0.043102 0.041933
81 -0.000793 0.046986 0.101667
82 -0.000209 -0.043653 0.037741
83 0.001101 0.045330 0.111478
84 -0.000783 -0.046260 0.049402
85 0.000578 -0.007557 0.069292
86 0.002105 0.087058 0.024187
87 -0.003774 -0.002676 0.072314
88 -0.005168 0.085576 0.028238
89 0.001068 -0.009894 0.072300
90 0.000081 0.085512 0.028115
91 -0.000422 -0.029958 -0.162930
92 -0.001486 -0.010006 -0.117198
93 0.002165 -0.031880 -0.169557
94 0.002648 -0.010880 -0.117100
95 -0.002673 -0.033142 -0.173011
96 -0.001702 -0.005881 -0.116339
97 0.000645 0.034248 0.163920
98 0.001422 0.008610 0.180051
99 -0.000273 0.034921 0.164159
100 -0.000014 0.009124 0.179653
101 0.000178 0.033930 0.164671
102 0.000214 0.008691 0.181063
103 0.001776 -0.015319 0.041824
104 0.001750 -0.023428 0.017207
105 -0.000981 -0.015215 0.040352
106 -0.000643 -0.022850 0.015449
107 -0.000397 -0.014251 0.040913
108 0.000050 -0.022234 0.018376
109 -0.000242 -0.172704 -0.168387
110 -0.000084 -0.162323 -0.183030
111 -0.000108 -0.171923 -0.168329
112 -0.000304 -0.161801 -0.182295
113 -0.000729 -0.171252 -0.169134
114 -0.000534 -0.162451 -0.182889
115 -0.000201 0.056553 -0.209396
116 -0.000966 0.080642 -0.203406
117 -0.000339 0.056282 -0.208561
118 -0.000617 0.079006 -0.204759
119 0.000240 0.054089 -0.210228
120 -0.000282 0.080233 -0.203227
121 -0.000069 0.070954 -0.342043
122 -0.000139 0.062164 -0.337292
123 -0.000037 0.071896 -0.336481
124 0.000182 0.063043 -0.334015
125 0.000008 0.070371 -0.350011
126 0.000198 0.060824 -0.348715
127 -0.000019 -0.029418 -0.205564
128 0.000028 -0.030857 -0.207705
129 0.000031 -0.030265 -0.210502
130 -0.000057 -0.031319 -0.209916
131 0.000002 -0.028311 -0.197265
132 -0.000036 -0.029256 -0.196107
133 0.046868 0.004935 -0.069894
134 -0.045370 -0.003544 -0.087708
135 -0.008705 0.034502 -0.063604
----------------------------------------
Tot 0.051636 0.143875 0.273690
----------------------------------------
Max 0.769901
Res 0.135672 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.332739 constrained
Stress-tensor-Voigt (kbar): -17.98 -17.05 -8.23 0.00 -0.79 -0.00
(Free)E + p*V (eV/cell) -118144.1327
Target enthalpy (eV/cell) -118191.8538
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.332 0.921 0.019 0.213 0.336 0.216 0.069 0.038 0.093
0.097 0.063 0.088 0.090 0.089
134 2.325 0.915 0.019 0.213 0.331 0.215 0.070 0.038 0.094
0.098 0.063 0.089 0.090 0.090
135 2.348 0.956 0.018 0.212 0.348 0.221 0.065 0.037 0.085
0.091 0.060 0.088 0.084 0.084
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.665 1.814 -0.016 1.770 1.710 1.597 -0.094 -0.079 -0.058
0.005 0.005 0.003 0.003 0.005
2 6.793 1.845 -0.031 1.676 1.902 1.669 -0.084 -0.144 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.770 1.854 -0.032 1.612 1.894 1.702 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.774 1.834 -0.032 1.796 1.701 1.735 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
5 6.767 1.860 -0.034 1.614 1.881 1.702 -0.065 -0.136 -0.085
0.006 0.006 0.005 0.007 0.007
6 6.772 1.832 -0.031 1.796 1.700 1.732 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.667 1.815 -0.017 1.775 1.703 1.605 -0.096 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.798 1.844 -0.031 1.676 1.909 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.672 1.818 -0.019 1.775 1.708 1.608 -0.097 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.798 1.843 -0.031 1.676 1.909 1.670 -0.083 -0.146 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.766 1.861 -0.034 1.614 1.877 1.702 -0.065 -0.136 -0.085
0.005 0.006 0.005 0.007 0.007
12 6.771 1.832 -0.031 1.796 1.700 1.732 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.043 1.803 1.691 1.760 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.746 1.744 1.764 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.800 1.861 -0.044 1.797 1.700 1.757 -0.110 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
28 6.792 1.859 -0.040 1.742 1.744 1.758 -0.098 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.801 1.861 -0.044 1.803 1.694 1.759 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.796 1.859 -0.041 1.745 1.744 1.763 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.788 1.861 -0.040 1.734 1.764 1.735 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.821 1.862 -0.047 1.774 1.719 1.789 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.007 0.007
33 6.792 1.860 -0.041 1.739 1.766 1.736 -0.098 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.822 1.862 -0.046 1.776 1.719 1.789 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.793 1.860 -0.041 1.738 1.766 1.736 -0.098 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
36 6.820 1.861 -0.046 1.775 1.717 1.789 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.811 1.855 -0.041 1.760 1.755 1.757 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.811 1.855 -0.041 1.760 1.755 1.757 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.828 1.854 -0.043 1.777 1.748 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.812 1.855 -0.041 1.761 1.755 1.758 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.776 1.757 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -0.096 -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 11.283 0.461 0.252 1.982 1.965 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.237 0.242 0.192
14 11.210 0.360 0.243 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.007 0.007 0.006 0.198 0.240 0.264
15 11.286 0.463 0.244 1.982 1.968 1.968 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.239 0.244 0.195
16 11.208 0.370 0.235 1.968 1.984 1.974 1.979 1.972 0.005
0.002 0.007 0.006 0.006 0.199 0.238 0.260
17 11.284 0.461 0.252 1.982 1.965 1.967 1.983 1.965 0.006
0.009 0.010 0.006 0.005 0.237 0.242 0.192
18 11.210 0.361 0.242 1.968 1.983 1.975 1.977 1.972 0.005
0.003 0.007 0.007 0.006 0.198 0.240 0.264
19 11.194 0.362 0.226 1.975 1.981 1.975 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.237 0.229 0.229
20 11.170 0.351 0.281 1.979 1.977 1.964 1.973 1.976 0.003
0.007 0.008 0.009 0.005 0.190 0.219 0.227
21 11.189 0.354 0.228 1.975 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.006 0.237 0.231 0.228
22 11.170 0.363 0.273 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.224
23 11.188 0.353 0.228 1.975 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.006 0.237 0.231 0.228
24 11.169 0.363 0.272 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.224
37 11.179 0.362 0.221 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.222 0.420 0.193 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.228
39 11.176 0.358 0.223 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.228
40 11.222 0.421 0.192 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.228
41 11.176 0.362 0.220 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.222 0.421 0.192 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.227
43 11.220 0.408 0.203 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
44 11.179 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.234 0.235 0.227
45 11.219 0.406 0.204 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.229 0.243
46 11.178 0.321 0.250 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.215 0.408 0.201 1.977 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.241
48 11.182 0.328 0.246 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.235 0.227
61 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
65 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.162 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.233
71 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.321 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 340 MB
siesta: ==============================
Begin CG move = 36
==============================
outcoor: Atomic coordinates (fractional):
0.48419020 0.44112811 0.38781096 2 1 O
0.48448324 0.90764713 0.38031305 2 2 O
0.98432782 0.16584950 0.38049611 2 3 O
0.98488168 0.64731644 0.38216064 2 4 O
0.65157803 0.16046188 0.38175841 2 5 O
0.65058744 0.64679699 0.38255390 2 6 O
0.81825263 0.44521571 0.38881964 2 7 O
0.81697830 0.91107703 0.37993782 2 8 O
0.15045293 0.44401617 0.38807569 2 9 O
0.15171785 0.91124137 0.37999288 2 10 O
0.31717124 0.16084630 0.38184787 2 11 O
0.31752583 0.64659516 0.38244260 2 12 O
0.65127149 0.31060660 0.36551411 3 13 Zn
0.65152087 0.83828084 0.36881775 3 14 Zn
0.98457656 0.31859992 0.36568215 3 15 Zn
0.98443910 0.83858622 0.36990374 3 16 Zn
0.31716070 0.31046837 0.36527390 3 17 Zn
0.31716890 0.83825146 0.36903958 3 18 Zn
0.48430600 0.07637401 0.37043347 3 19 Zn
0.48431486 0.61477566 0.35990364 3 20 Zn
0.15039132 0.07815385 0.36943336 3 21 Zn
0.15103728 0.60689528 0.35999786 3 22 Zn
0.81838751 0.07814712 0.36945678 3 23 Zn
0.81766811 0.60676058 0.36041456 3 24 Zn
0.65106184 0.33494032 0.32531572 2 25 O
0.65076920 0.82735308 0.32521054 2 26 O
0.98430414 0.33354080 0.32480463 2 27 O
0.98446341 0.82792558 0.32566070 2 28 O
0.31772479 0.33489033 0.32496720 2 29 O
0.31789065 0.82741245 0.32528950 2 30 O
0.48442797 0.08313769 0.32434466 2 31 O
0.48441314 0.58312829 0.32085277 2 32 O
0.15223136 0.08290811 0.32416586 2 33 O
0.15128957 0.58292548 0.32067149 2 34 O
0.81646616 0.08280859 0.32418401 2 35 O
0.81743938 0.58294501 0.32101860 2 36 O
0.81781803 0.41221388 0.30885845 3 37 Zn
0.81790904 0.91401217 0.31102031 3 38 Zn
0.15071272 0.41214772 0.30880809 3 39 Zn
0.15085680 0.91398336 0.31098551 3 40 Zn
0.48453865 0.41207587 0.30890691 3 41 Zn
0.48431749 0.91479971 0.31089488 3 42 Zn
0.65056806 0.16173965 0.30901907 3 43 Zn
0.65115263 0.67119473 0.30691582 3 44 Zn
0.31828666 0.16159951 0.30896206 3 45 Zn
0.31785600 0.67140599 0.30693014 3 46 Zn
0.98431554 0.16124628 0.30924202 3 47 Zn
0.98417350 0.67169049 0.30711255 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31844618 0.50969675 0.40256025 1 133 Al
0.64898144 0.50997444 0.40266018 1 134 Al
0.98564521 0.51376158 0.40373136 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 37
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.3541 D
Electric field for dipole correction = 0.000000 0.000000 0.001480 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8350 -118191.8477 -118191.8670 0.0206 -4.0013
Dipole moment in unit cell = 0.0000 0.0000 -5.2640 D
Electric field for dipole correction = 0.000000 0.000000 0.001455 Ry/Bohr/e
siesta: 2 -118191.8359 -118191.8358 -118191.8551 0.0020 -4.0149
Dipole moment in unit cell = 0.0000 0.0000 -5.2859 D
Electric field for dipole correction = 0.000000 0.000000 0.001461 Ry/Bohr/e
siesta: 3 -118191.8357 -118191.8383 -118191.8577 0.0043 -4.0116
Dipole moment in unit cell = 0.0000 0.0000 -5.3365 D
Electric field for dipole correction = 0.000000 0.000000 0.001475 Ry/Bohr/e
siesta: 4 -118191.8353 -118191.8355 -118191.8548 0.0004 -4.0034
Dipole moment in unit cell = 0.0000 0.0000 -5.3340 D
Electric field for dipole correction = 0.000000 0.000000 0.001474 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8355
siesta: Atomic forces (eV/Ang):
1 -0.009368 0.058439 0.094201
2 0.000070 -0.002117 0.011653
3 0.002837 0.057659 -0.005949
4 0.003891 0.012841 0.099246
5 -0.056117 0.319476 0.036478
6 0.030295 -0.019943 -0.003365
7 0.023149 -0.023894 0.021124
8 0.061531 -0.115257 0.088260
9 -0.001724 -0.056316 0.038995
10 -0.071967 -0.108007 0.093730
11 0.051668 0.309479 -0.004527
12 -0.027434 -0.030899 -0.015951
13 -0.072691 -0.152007 0.106499
14 -0.042975 0.002127 0.149595
15 -0.004965 -0.046546 -0.029385
16 -0.006606 -0.103767 -0.059724
17 0.090743 -0.146892 0.133646
18 0.048746 -0.012739 0.160214
19 -0.011402 0.053031 -0.123189
20 0.005937 0.019515 -0.081136
21 -0.003873 0.061496 0.101572
22 0.019066 -0.016597 -0.097973
23 0.021270 0.042684 0.088437
24 -0.011622 -0.003004 -0.054072
25 0.019635 0.014493 -0.102856
26 -0.017733 -0.051300 0.065774
27 -0.000400 0.139931 0.035875
28 -0.005399 -0.110604 0.031399
29 -0.020282 -0.008895 -0.000248
30 0.022032 -0.049770 0.079600
31 -0.005028 0.066634 0.026474
32 0.003254 -0.005834 -0.032443
33 -0.091906 0.055384 -0.031558
34 -0.032049 -0.019692 -0.023489
35 0.100952 0.063356 -0.038253
36 0.029309 -0.026033 -0.025245
37 -0.017094 -0.007289 -0.017443
38 0.007539 0.007504 -0.038562
39 0.020579 -0.019658 -0.042646
40 0.002407 0.012614 -0.027325
41 0.002119 0.059934 -0.012252
42 -0.002404 -0.005700 -0.009462
43 0.026521 -0.006755 0.030782
44 0.009393 0.061162 -0.018435
45 -0.041549 0.005740 0.034742
46 -0.015488 0.051521 -0.013804
47 0.005024 -0.015191 0.028678
48 -0.001543 0.057260 0.010337
49 -0.017084 0.006604 0.459311
50 -0.003911 -0.130405 0.768142
51 0.006926 -0.001619 0.422108
52 0.002843 -0.124173 0.766627
53 0.010076 -0.006460 0.488627
54 0.002129 -0.117729 0.754740
55 -0.013950 0.195035 0.706560
56 0.002786 -0.066633 0.075113
57 -0.005484 0.171618 0.649125
58 -0.011730 -0.073932 0.041150
59 0.012860 0.187446 0.679768
60 0.005639 -0.063967 0.023355
61 0.002183 -0.057703 0.047432
62 -0.001512 0.029609 -0.169823
63 0.004499 -0.054459 0.021478
64 -0.003928 0.036583 -0.174498
65 0.002147 -0.059355 0.046334
66 0.012765 0.029472 -0.157081
67 -0.011621 -0.199548 -0.297324
68 -0.009878 0.218390 -0.177558
69 0.008584 -0.217552 -0.277296
70 0.001245 0.226875 -0.173108
71 0.006499 -0.201779 -0.304243
72 0.011307 0.232864 -0.179132
73 -0.001823 0.023369 -0.011226
74 -0.001980 -0.009989 0.108257
75 0.002226 0.023059 -0.003068
76 0.005117 -0.010585 0.113898
77 0.004057 0.022827 -0.012155
78 0.001755 -0.011528 0.101323
79 0.002485 0.046098 0.108028
80 0.002438 -0.042945 0.042204
81 -0.000786 0.046779 0.101523
82 -0.000232 -0.043429 0.038013
83 0.000994 0.045214 0.111412
84 -0.000722 -0.046105 0.049659
85 0.000582 -0.007429 0.069206
86 0.002105 0.086879 0.024278
87 -0.003749 -0.002577 0.072281
88 -0.005205 0.085426 0.028282
89 0.001042 -0.009801 0.072253
90 0.000117 0.085375 0.028146
91 -0.000424 -0.029920 -0.162867
92 -0.001496 -0.010006 -0.117394
93 0.002174 -0.031835 -0.169488
94 0.002643 -0.010888 -0.117290
95 -0.002680 -0.033126 -0.173013
96 -0.001690 -0.005844 -0.116479
97 0.000654 0.034255 0.163837
98 0.001433 0.008669 0.179953
99 -0.000268 0.034929 0.164074
100 -0.000017 0.009191 0.179548
101 0.000168 0.033926 0.164589
102 0.000219 0.008750 0.180958
103 0.001779 -0.015335 0.041680
104 0.001753 -0.023433 0.017137
105 -0.000972 -0.015222 0.040198
106 -0.000649 -0.022874 0.015340
107 -0.000407 -0.014276 0.040767
108 0.000049 -0.022217 0.018280
109 -0.000241 -0.172778 -0.168417
110 -0.000083 -0.162423 -0.183039
111 -0.000106 -0.171991 -0.168370
112 -0.000308 -0.161903 -0.182290
113 -0.000731 -0.171321 -0.169170
114 -0.000535 -0.162553 -0.182889
115 -0.000203 0.056657 -0.209391
116 -0.000968 0.080697 -0.203414
117 -0.000343 0.056379 -0.208558
118 -0.000619 0.079064 -0.204763
119 0.000238 0.054192 -0.210224
120 -0.000280 0.080288 -0.203228
121 -0.000059 0.070907 -0.342299
122 -0.000142 0.062134 -0.337568
123 -0.000042 0.071854 -0.336746
124 0.000183 0.063027 -0.334290
125 0.000009 0.070316 -0.350279
126 0.000202 0.060794 -0.348988
127 -0.000019 -0.029382 -0.205297
128 0.000027 -0.030826 -0.207435
129 0.000031 -0.030230 -0.210234
130 -0.000056 -0.031288 -0.209647
131 0.000002 -0.028275 -0.196997
132 -0.000036 -0.029225 -0.195838
133 0.043775 0.001676 -0.067357
134 -0.042348 -0.006386 -0.084234
135 -0.008166 0.029567 -0.062284
----------------------------------------
Tot 0.049615 0.151113 0.306723
----------------------------------------
Max 0.768142
Res 0.135111 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.319476 constrained
Stress-tensor-Voigt (kbar): -18.00 -17.07 -8.26 0.00 -0.78 -0.00
(Free)E + p*V (eV/cell) -118144.0690
Target enthalpy (eV/cell) -118191.8549
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.332 0.921 0.019 0.213 0.336 0.216 0.069 0.038 0.093
0.097 0.063 0.088 0.090 0.089
134 2.325 0.914 0.019 0.213 0.331 0.215 0.070 0.038 0.094
0.098 0.063 0.089 0.090 0.090
135 2.348 0.956 0.018 0.212 0.348 0.221 0.065 0.037 0.085
0.091 0.060 0.088 0.084 0.084
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.665 1.814 -0.016 1.770 1.710 1.598 -0.094 -0.079 -0.058
0.005 0.005 0.003 0.003 0.005
2 6.793 1.845 -0.031 1.676 1.902 1.669 -0.084 -0.144 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.771 1.854 -0.032 1.612 1.894 1.702 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.774 1.834 -0.032 1.796 1.701 1.735 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
5 6.767 1.860 -0.034 1.613 1.881 1.702 -0.064 -0.136 -0.085
0.006 0.006 0.005 0.007 0.007
6 6.772 1.832 -0.031 1.796 1.700 1.732 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.667 1.815 -0.017 1.775 1.703 1.605 -0.096 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.798 1.844 -0.031 1.676 1.909 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.672 1.818 -0.019 1.775 1.707 1.608 -0.097 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.798 1.844 -0.031 1.676 1.909 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.766 1.861 -0.034 1.614 1.877 1.702 -0.064 -0.136 -0.085
0.005 0.006 0.005 0.007 0.007
12 6.772 1.832 -0.031 1.796 1.700 1.732 -0.115 -0.083 -0.090
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.043 1.803 1.691 1.759 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.797 1.859 -0.041 1.746 1.744 1.764 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.800 1.861 -0.044 1.797 1.700 1.757 -0.110 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
28 6.792 1.859 -0.040 1.742 1.744 1.758 -0.098 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.801 1.861 -0.044 1.803 1.694 1.759 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.796 1.859 -0.041 1.745 1.744 1.763 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.788 1.861 -0.040 1.734 1.764 1.735 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.821 1.862 -0.047 1.774 1.719 1.789 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.007 0.007
33 6.793 1.860 -0.040 1.739 1.766 1.736 -0.098 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.822 1.862 -0.046 1.776 1.719 1.789 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.793 1.860 -0.041 1.739 1.766 1.736 -0.098 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
36 6.820 1.861 -0.046 1.775 1.717 1.789 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.007 0.007
49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.811 1.855 -0.041 1.760 1.755 1.757 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.811 1.855 -0.041 1.760 1.755 1.757 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.828 1.854 -0.043 1.777 1.748 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.812 1.855 -0.041 1.761 1.755 1.758 -0.103 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.776 1.757 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.283 0.461 0.252 1.982 1.965 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.237 0.242 0.192
14 11.211 0.360 0.243 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.007 0.007 0.006 0.198 0.240 0.264
15 11.286 0.463 0.244 1.982 1.968 1.968 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.239 0.244 0.195
16 11.208 0.370 0.235 1.968 1.984 1.974 1.979 1.972 0.005
0.002 0.007 0.006 0.006 0.199 0.238 0.260
17 11.284 0.461 0.252 1.983 1.965 1.967 1.983 1.965 0.006
0.009 0.010 0.006 0.005 0.237 0.242 0.192
18 11.210 0.361 0.242 1.968 1.983 1.975 1.977 1.972 0.005
0.003 0.007 0.007 0.006 0.198 0.240 0.264
19 11.193 0.362 0.226 1.975 1.981 1.975 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.237 0.229 0.229
20 11.170 0.351 0.281 1.979 1.977 1.964 1.973 1.976 0.003
0.007 0.008 0.009 0.005 0.191 0.219 0.227
21 11.189 0.354 0.228 1.975 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.006 0.237 0.231 0.228
22 11.170 0.363 0.273 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.193 0.216 0.224
23 11.187 0.353 0.228 1.975 1.980 1.975 1.981 1.971 0.006
0.004 0.007 0.004 0.006 0.237 0.231 0.228
24 11.169 0.363 0.272 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.224
37 11.179 0.362 0.221 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.221 0.420 0.193 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.228
39 11.175 0.358 0.223 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.005 0.006 0.225 0.229 0.228
40 11.222 0.420 0.192 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.237 0.226 0.228
41 11.176 0.362 0.220 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.222 0.420 0.192 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.227
43 11.220 0.408 0.203 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
44 11.179 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.234 0.235 0.227
45 11.219 0.405 0.204 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.229 0.243
46 11.178 0.321 0.250 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.215 0.408 0.201 1.977 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.241
48 11.182 0.328 0.246 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.235 0.227
61 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
65 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.162 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.233
71 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.180 0.347 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.321 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 11.173 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 14. Mean atomic displacement = 0.0160
* Maximum dynamic memory allocated = 341 MB
siesta: ==============================
Begin CG move = 37
==============================
outcoor: Atomic coordinates (fractional):
0.48407332 0.44115936 0.38779466 2 1 O
0.48448733 0.90742530 0.38044313 2 2 O
0.98438363 0.16675517 0.38073046 2 3 O
0.98510447 0.64768516 0.38216277 2 4 O
0.65123207 0.16185946 0.38225824 2 5 O
0.65076866 0.64688510 0.38251719 2 6 O
0.81843238 0.44544700 0.38871767 2 7 O
0.81732831 0.91043765 0.38029550 2 8 O
0.15039969 0.44373768 0.38801239 2 9 O
0.15132736 0.91056890 0.38035431 2 10 O
0.31745971 0.16241254 0.38229001 2 11 O
0.31715598 0.64646087 0.38236137 2 12 O
0.65112709 0.30946874 0.36572259 3 13 Zn
0.65170062 0.83819062 0.36923661 3 14 Zn
0.98455112 0.31871888 0.36566615 3 15 Zn
0.98433334 0.83778447 0.37031253 3 16 Zn
0.31749894 0.30987279 0.36568567 3 17 Zn
0.31706142 0.83805017 0.36955229 3 18 Zn
0.48415425 0.07624246 0.37058515 3 19 Zn
0.48435713 0.61564376 0.35979325 3 20 Zn
0.15038912 0.07840011 0.37006132 3 21 Zn
0.15116693 0.60741597 0.35969847 3 22 Zn
0.81858058 0.07826119 0.37005928 3 23 Zn
0.81756811 0.60721107 0.36023467 3 24 Zn
0.65114531 0.33497442 0.32541479 2 25 O
0.65042769 0.82654817 0.32553061 2 26 O
0.98426913 0.33359180 0.32474213 2 27 O
0.98446095 0.82646105 0.32597379 2 28 O
0.31773983 0.33478561 0.32515915 2 29 O
0.31822233 0.82656683 0.32564303 2 30 O
0.48446940 0.08373419 0.32449993 2 31 O
0.48441187 0.58296934 0.32080339 2 32 O
0.15131247 0.08312295 0.32417918 2 33 O
0.15122115 0.58261953 0.32053445 2 34 O
0.81737411 0.08307493 0.32417160 2 35 O
0.81747284 0.58263026 0.32098690 2 36 O
0.81748745 0.41214649 0.30883184 3 37 Zn
0.81815314 0.91405198 0.31114929 3 38 Zn
0.15102022 0.41198330 0.30871756 3 39 Zn
0.15068824 0.91401243 0.31114461 3 40 Zn
0.48451820 0.41226686 0.30901533 3 41 Zn
0.48428818 0.91522460 0.31103198 3 42 Zn
0.65088618 0.16155459 0.30911061 3 43 Zn
0.65120982 0.67139826 0.30687378 3 44 Zn
0.31791622 0.16145411 0.30902065 3 45 Zn
0.31785570 0.67165774 0.30687458 3 46 Zn
0.98432414 0.16230834 0.30931228 3 47 Zn
0.98410482 0.67147752 0.30705786 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31847936 0.50948131 0.40242242 1 133 Al
0.64884006 0.50980420 0.40253436 1 134 Al
0.98576902 0.51381866 0.40355309 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 38
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.4540 D
Electric field for dipole correction = 0.000000 0.000000 0.001508 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8618 -118191.6611 -118191.6804 0.0295 -3.9207
Dipole moment in unit cell = 0.0000 0.0000 -4.5883 D
Electric field for dipole correction = 0.000000 0.000000 0.001268 Ry/Bohr/e
siesta: 2 -118191.9269 -118191.8268 -118191.8462 0.0489 -4.1842
Dipole moment in unit cell = 0.0000 0.0000 -5.1075 D
Electric field for dipole correction = 0.000000 0.000000 0.001412 Ry/Bohr/e
siesta: 3 -118191.8541 -118191.7405 -118191.7599 0.0191 -4.0276
Dipole moment in unit cell = 0.0000 0.0000 -5.1636 D
Electric field for dipole correction = 0.000000 0.000000 0.001427 Ry/Bohr/e
siesta: 4 -118191.8526 -118191.7523 -118191.7716 0.0170 -4.0164
Dipole moment in unit cell = 0.0000 0.0000 -5.4085 D
Electric field for dipole correction = 0.000000 0.000000 0.001495 Ry/Bohr/e
siesta: 5 -118191.8508 -118191.8171 -118191.8365 0.0072 -3.9705
Dipole moment in unit cell = 0.0000 0.0000 -5.3171 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 6 -118191.8496 -118191.8378 -118191.8571 0.0019 -3.9781
Dipole moment in unit cell = 0.0000 0.0000 -5.3061 D
Electric field for dipole correction = 0.000000 0.000000 0.001467 Ry/Bohr/e
siesta: 7 -118191.8496 -118191.8416 -118191.8610 0.0024 -3.9776
Dipole moment in unit cell = 0.0000 0.0000 -5.3048 D
Electric field for dipole correction = 0.000000 0.000000 0.001466 Ry/Bohr/e
siesta: 8 -118191.8492 -118191.8460 -118191.8654 0.0007 -3.9801
Dipole moment in unit cell = 0.0000 0.0000 -5.3068 D
Electric field for dipole correction = 0.000000 0.000000 0.001467 Ry/Bohr/e
siesta: 9 -118191.8492 -118191.8462 -118191.8656 0.0009 -3.9801
Dipole moment in unit cell = 0.0000 0.0000 -5.3162 D
Electric field for dipole correction = 0.000000 0.000000 0.001469 Ry/Bohr/e
siesta: 10 -118191.8492 -118191.8472 -118191.8666 0.0004 -3.9781
Dipole moment in unit cell = 0.0000 0.0000 -5.3104 D
Electric field for dipole correction = 0.000000 0.000000 0.001468 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8481
siesta: Atomic forces (eV/Ang):
1 -0.004501 0.057609 0.080643
2 0.013040 0.105614 0.037579
3 -0.006747 -0.029250 0.012785
4 0.002474 -0.013625 0.040513
5 -0.039465 -0.141608 0.093343
6 0.005944 -0.016923 -0.008130
7 0.028784 -0.017511 0.024397
8 0.008121 0.051102 0.070317
9 -0.007599 -0.032765 0.027635
10 -0.031322 0.065208 0.063641
11 0.050166 -0.180902 0.082566
12 -0.000655 -0.021829 -0.021620
13 -0.055722 0.332461 -0.214967
14 -0.030017 -0.039097 0.120323
15 -0.000365 0.031209 -0.086882
16 0.024751 -0.034187 -0.186477
17 0.053276 0.296686 -0.289400
18 0.008480 -0.040293 0.044490
19 0.015460 0.110652 -0.046634
20 -0.009110 -0.083144 -0.058731
21 0.023736 -0.027309 -0.110476
22 -0.020983 -0.071296 0.038754
23 -0.040751 0.000531 -0.109361
24 0.031011 -0.061478 -0.008015
25 0.006683 -0.022490 -0.035281
26 0.028674 0.067474 0.038857
27 0.006037 0.190845 0.074675
28 -0.007225 0.033713 -0.007066
29 -0.024327 -0.027872 0.062257
30 -0.018851 0.064720 0.045823
31 -0.016305 0.022272 0.050616
32 0.003949 0.036211 -0.039462
33 0.019009 0.011291 0.056187
34 -0.009883 -0.018764 -0.089804
35 -0.007045 0.012832 0.063626
36 0.010718 -0.014096 -0.093993
37 0.022390 -0.019292 -0.002792
38 -0.017971 -0.049122 -0.008367
39 0.016875 -0.035255 0.036515
40 0.021004 -0.038302 0.003440
41 -0.014219 -0.024855 -0.022727
42 -0.001485 -0.045002 0.003068
43 0.026321 0.050068 -0.007047
44 0.000617 0.009293 0.002934
45 -0.031775 0.056264 0.041598
46 -0.013903 -0.010740 0.008008
47 0.007065 -0.198824 -0.058714
48 -0.001807 0.078551 0.031242
49 -0.017244 0.009557 0.445438
50 -0.006038 -0.142400 0.809490
51 0.009082 -0.001800 0.387944
52 0.005526 -0.135842 0.811607
53 0.008384 -0.005844 0.515437
54 0.001655 -0.116758 0.807217
55 -0.016481 0.186549 0.730490
56 0.004766 -0.060090 0.062353
57 -0.004206 0.180500 0.641671
58 -0.013166 -0.071977 0.015476
59 0.014084 0.180892 0.699984
60 0.005002 -0.057702 0.001825
61 0.008191 -0.049876 0.056889
62 -0.001644 0.024475 -0.171914
63 0.006707 -0.044874 0.020903
64 -0.003714 0.024075 -0.171081
65 -0.006192 -0.054704 0.055232
66 0.012701 0.028314 -0.158391
67 -0.000598 -0.199671 -0.294456
68 -0.014816 0.221100 -0.179643
69 0.004799 -0.226848 -0.278544
70 0.002658 0.230267 -0.173922
71 -0.000799 -0.202700 -0.297591
72 0.014892 0.234892 -0.181053
73 -0.002369 0.021062 -0.013769
74 -0.002038 -0.008556 0.109404
75 0.001880 0.021131 -0.003443
76 0.004985 -0.008109 0.113955
77 0.005028 0.021016 -0.014487
78 0.001964 -0.010632 0.103660
79 0.001559 0.046277 0.106192
80 0.003367 -0.043469 0.044015
81 -0.000300 0.049169 0.098909
82 -0.000309 -0.044335 0.038735
83 0.001436 0.045471 0.108315
84 -0.001551 -0.046476 0.052007
85 0.000476 -0.007044 0.071779
86 0.001746 0.086837 0.023532
87 -0.004391 -0.002098 0.073046
88 -0.004660 0.084856 0.027327
89 0.001798 -0.008914 0.073646
90 -0.000068 0.084450 0.027240
91 -0.000773 -0.031888 -0.162799
92 -0.001840 -0.008217 -0.117446
93 0.002096 -0.033627 -0.168789
94 0.003113 -0.008961 -0.117529
95 -0.002252 -0.034524 -0.171542
96 -0.001807 -0.004598 -0.117507
97 0.000783 0.034040 0.163442
98 0.001314 0.008897 0.180462
99 -0.000258 0.034740 0.163494
100 0.000053 0.009325 0.180036
101 0.000014 0.033621 0.164090
102 0.000258 0.009050 0.181363
103 0.001768 -0.014867 0.041271
104 0.001668 -0.023943 0.017304
105 -0.001045 -0.014792 0.039924
106 -0.000624 -0.023273 0.015758
107 -0.000295 -0.013780 0.040534
108 0.000088 -0.022695 0.018448
109 -0.000202 -0.172260 -0.168268
110 -0.000042 -0.162785 -0.183109
111 -0.000182 -0.171562 -0.168070
112 -0.000340 -0.162246 -0.182507
113 -0.000700 -0.170876 -0.168854
114 -0.000541 -0.162956 -0.183027
115 -0.000263 0.056507 -0.209156
116 -0.000977 0.080767 -0.203490
117 -0.000291 0.056271 -0.208329
118 -0.000538 0.079076 -0.204904
119 0.000244 0.054078 -0.210075
120 -0.000349 0.080329 -0.203369
121 -0.000075 0.070935 -0.342105
122 -0.000152 0.062184 -0.337200
123 -0.000052 0.071895 -0.336566
124 0.000184 0.063053 -0.333946
125 0.000030 0.070349 -0.350074
126 0.000204 0.060833 -0.348653
127 -0.000019 -0.029406 -0.205601
128 0.000025 -0.030875 -0.207712
129 0.000028 -0.030260 -0.210537
130 -0.000052 -0.031343 -0.209928
131 0.000005 -0.028302 -0.197297
132 -0.000037 -0.029277 -0.196121
133 0.015300 0.022056 -0.046243
134 -0.016289 -0.000655 -0.068908
135 -0.000887 0.022943 -0.040613
----------------------------------------
Tot 0.040948 0.161924 -0.428832
----------------------------------------
Max 0.811607
Res 0.138374 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.332461 constrained
Stress-tensor-Voigt (kbar): -17.67 -17.26 -8.01 0.00 -0.76 -0.00
(Free)E + p*V (eV/cell) -118144.5114
Target enthalpy (eV/cell) -118191.8675
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.331 0.919 0.019 0.213 0.336 0.216 0.070 0.037 0.093
0.097 0.063 0.088 0.090 0.089
134 2.326 0.915 0.019 0.213 0.331 0.215 0.070 0.038 0.094
0.098 0.063 0.088 0.091 0.090
135 2.347 0.952 0.018 0.212 0.347 0.222 0.065 0.036 0.085
0.091 0.061 0.088 0.085 0.084
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.666 1.813 -0.016 1.769 1.712 1.598 -0.094 -0.079 -0.059
0.005 0.005 0.003 0.003 0.005
2 6.795 1.844 -0.031 1.677 1.906 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.773 1.854 -0.032 1.615 1.895 1.702 -0.065 -0.139 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.774 1.833 -0.032 1.795 1.702 1.737 -0.115 -0.084 -0.092
0.008 0.008 0.005 0.004 0.006
5 6.768 1.861 -0.034 1.614 1.876 1.703 -0.063 -0.135 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.796 1.702 1.732 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.667 1.815 -0.017 1.774 1.703 1.604 -0.096 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.798 1.843 -0.031 1.676 1.910 1.670 -0.084 -0.146 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.671 1.817 -0.019 1.775 1.708 1.607 -0.097 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.799 1.843 -0.031 1.676 1.911 1.670 -0.083 -0.146 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.768 1.861 -0.034 1.616 1.875 1.704 -0.063 -0.135 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.773 1.831 -0.031 1.796 1.702 1.733 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.798 1.861 -0.043 1.802 1.690 1.759 -0.111 -0.092 -0.100
0.006 0.007 0.006 0.007 0.006
26 6.794 1.859 -0.041 1.744 1.741 1.764 -0.098 -0.104 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.801 1.861 -0.044 1.797 1.700 1.759 -0.110 -0.095 -0.101
0.007 0.007 0.006 0.007 0.006
28 6.790 1.860 -0.040 1.741 1.741 1.758 -0.097 -0.104 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.797 1.861 -0.043 1.801 1.693 1.758 -0.111 -0.093 -0.100
0.006 0.007 0.006 0.007 0.006
30 6.792 1.859 -0.041 1.742 1.741 1.763 -0.098 -0.104 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.788 1.861 -0.040 1.735 1.762 1.735 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.822 1.862 -0.047 1.774 1.720 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.007 0.007
33 6.790 1.860 -0.040 1.735 1.766 1.734 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.823 1.862 -0.047 1.777 1.718 1.791 -0.108 -0.093 -0.111
0.007 0.008 0.006 0.008 0.007
35 6.790 1.861 -0.040 1.735 1.767 1.735 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.821 1.861 -0.046 1.776 1.717 1.790 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.040 1.760 1.754 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.810 1.855 -0.040 1.760 1.754 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.776 1.748 1.771 -0.106 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.811 1.855 -0.041 1.761 1.753 1.758 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.777 1.757 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.281 0.454 0.257 1.982 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.237 0.243 0.193
14 11.208 0.359 0.243 1.969 1.983 1.975 1.977 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.240 0.263
15 11.283 0.460 0.244 1.982 1.968 1.968 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.239 0.244 0.194
16 11.204 0.366 0.236 1.968 1.984 1.974 1.979 1.973 0.005
0.002 0.007 0.006 0.007 0.200 0.238 0.259
17 11.280 0.453 0.256 1.982 1.964 1.968 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.237 0.243 0.193
18 11.208 0.361 0.242 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.240 0.263
19 11.196 0.366 0.224 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.229 0.228
20 11.169 0.350 0.282 1.979 1.978 1.964 1.974 1.976 0.003
0.007 0.008 0.009 0.005 0.189 0.219 0.227
21 11.193 0.363 0.224 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.236 0.230 0.228
22 11.170 0.363 0.273 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.224
23 11.192 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.236 0.230 0.228
24 11.168 0.362 0.273 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.223
37 11.178 0.361 0.222 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.228 0.430 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.227
39 11.175 0.357 0.223 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
41 11.177 0.364 0.219 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.227 0.429 0.188 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.227
43 11.222 0.410 0.202 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
44 11.179 0.323 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.234 0.235 0.227
45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.222 0.229 0.242
46 11.178 0.320 0.250 1.978 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.212 0.402 0.204 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.222 0.227 0.241
48 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.235 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.233
71 11.176 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 342 MB
siesta: ==============================
Begin CG move = 38
==============================
outcoor: Atomic coordinates (fractional):
0.48411135 0.44114919 0.38779997 2 1 O
0.48448600 0.90749749 0.38040080 2 2 O
0.98436547 0.16646043 0.38065419 2 3 O
0.98503197 0.64756516 0.38216207 2 4 O
0.65134466 0.16140464 0.38209558 2 5 O
0.65070969 0.64685643 0.38252913 2 6 O
0.81837388 0.44537173 0.38875085 2 7 O
0.81721440 0.91064573 0.38017910 2 8 O
0.15041701 0.44382831 0.38803299 2 9 O
0.15145444 0.91078775 0.38023668 2 10 O
0.31736583 0.16190283 0.38214612 2 11 O
0.31727634 0.64650458 0.38238781 2 12 O
0.65117408 0.30983904 0.36565475 3 13 Zn
0.65164212 0.83821998 0.36910030 3 14 Zn
0.98455940 0.31868016 0.36567136 3 15 Zn
0.98436776 0.83804539 0.37017950 3 16 Zn
0.31738887 0.31006661 0.36555167 3 17 Zn
0.31709640 0.83811568 0.36938544 3 18 Zn
0.48420364 0.07628527 0.37053579 3 19 Zn
0.48434337 0.61536125 0.35982917 3 20 Zn
0.15038983 0.07831997 0.36985696 3 21 Zn
0.15112474 0.60724652 0.35979590 3 22 Zn
0.81851775 0.07822407 0.36986320 3 23 Zn
0.81760065 0.60706447 0.36029321 3 24 Zn
0.65111815 0.33496333 0.32538255 2 25 O
0.65053883 0.82681012 0.32542645 2 26 O
0.98428052 0.33357520 0.32476247 2 27 O
0.98446175 0.82693766 0.32587190 2 28 O
0.31773494 0.33481969 0.32509668 2 29 O
0.31811439 0.82684203 0.32552798 2 30 O
0.48445592 0.08354007 0.32444940 2 31 O
0.48441228 0.58302107 0.32081946 2 32 O
0.15161151 0.08305303 0.32417485 2 33 O
0.15124342 0.58271910 0.32057905 2 34 O
0.81707863 0.08298825 0.32417564 2 35 O
0.81746195 0.58273269 0.32099722 2 36 O
0.81759503 0.41216842 0.30884050 3 37 Zn
0.81807370 0.91403903 0.31110732 3 38 Zn
0.15092014 0.41203681 0.30874702 3 39 Zn
0.15074310 0.91400297 0.31109283 3 40 Zn
0.48452485 0.41220470 0.30898005 3 41 Zn
0.48429771 0.91508633 0.31098736 3 42 Zn
0.65078265 0.16161481 0.30908082 3 43 Zn
0.65119121 0.67133202 0.30688746 3 44 Zn
0.31803677 0.16150143 0.30900158 3 45 Zn
0.31785580 0.67157581 0.30689266 3 46 Zn
0.98432134 0.16196271 0.30928942 3 47 Zn
0.98412717 0.67154683 0.30707566 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31846856 0.50955142 0.40246728 1 133 Al
0.64888607 0.50985960 0.40257530 1 134 Al
0.98572873 0.51380008 0.40361110 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.2586 D
Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8548 -118191.9095 -118191.9289 0.0193 -4.0079
Dipole moment in unit cell = 0.0000 0.0000 -5.5994 D
Electric field for dipole correction = 0.000000 0.000000 0.001548 Ry/Bohr/e
siesta: 2 -118191.8584 -118191.8476 -118191.8669 0.0154 -3.9125
Dipole moment in unit cell = 0.0000 0.0000 -5.3696 D
Electric field for dipole correction = 0.000000 0.000000 0.001484 Ry/Bohr/e
siesta: 3 -118191.8526 -118191.8893 -118191.9087 0.0127 -3.9767
Dipole moment in unit cell = 0.0000 0.0000 -5.3399 D
Electric field for dipole correction = 0.000000 0.000000 0.001476 Ry/Bohr/e
siesta: 4 -118191.8528 -118191.8774 -118191.8968 0.0085 -3.9809
Dipole moment in unit cell = 0.0000 0.0000 -5.2926 D
Electric field for dipole correction = 0.000000 0.000000 0.001463 Ry/Bohr/e
siesta: 5 -118191.8532 -118191.8650 -118191.8843 0.0042 -3.9894
Dipole moment in unit cell = 0.0000 0.0000 -5.3183 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 6 -118191.8528 -118191.8545 -118191.8739 0.0008 -3.9878
Dipole moment in unit cell = 0.0000 0.0000 -5.3183 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: 7 -118191.8529 -118191.8546 -118191.8739 0.0007 -3.9877
Dipole moment in unit cell = 0.0000 0.0000 -5.3202 D
Electric field for dipole correction = 0.000000 0.000000 0.001471 Ry/Bohr/e
siesta: 8 -118191.8528 -118191.8528 -118191.8722 0.0003 -3.9867
Dipole moment in unit cell = 0.0000 0.0000 -5.3179 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8528
siesta: Atomic forces (eV/Ang):
1 -0.005169 0.057021 0.084111
2 0.009078 0.070561 0.030695
3 -0.003476 -0.000704 0.006031
4 0.001490 -0.004829 0.057558
5 -0.043953 0.009691 0.076035
6 0.013782 -0.018379 -0.007317
7 0.026940 -0.019852 0.022624
8 0.025233 -0.004110 0.078308
9 -0.005827 -0.039262 0.030475
10 -0.044367 0.008354 0.075283
11 0.050978 -0.017224 0.055214
12 -0.009186 -0.026886 -0.020487
13 -0.062635 0.175623 -0.102499
14 -0.032468 -0.026912 0.148292
15 -0.002292 0.007363 -0.068325
16 0.015081 -0.048610 -0.164868
17 0.070680 0.155845 -0.148902
18 0.021839 -0.027196 0.088570
19 0.008502 0.091173 -0.072300
20 -0.006513 -0.051457 -0.062866
21 0.013723 0.000089 -0.040937
22 -0.012856 -0.055931 -0.016302
23 -0.018889 0.010284 -0.046176
24 0.018136 -0.044330 -0.022950
25 0.011443 -0.010656 -0.055758
26 0.014284 0.030674 0.049397
27 0.004088 0.173968 0.061119
28 -0.006755 -0.011441 0.008082
29 -0.022826 -0.021207 0.043067
30 -0.006439 0.029794 0.058943
31 -0.012469 0.036439 0.041928
32 0.003866 0.022556 -0.036779
33 -0.017086 0.026417 0.030769
34 -0.016633 -0.018728 -0.067769
35 0.027868 0.029767 0.033705
36 0.016653 -0.017862 -0.071150
37 0.013755 -0.015180 -0.006667
38 -0.011274 -0.028632 -0.016975
39 0.018115 -0.028442 0.024027
40 0.016001 -0.018069 -0.005659
41 -0.008236 0.004546 -0.019141
42 -0.004483 -0.035516 -0.009175
43 0.026050 0.033095 0.006127
44 0.001633 0.025609 -0.003410
45 -0.032491 0.039257 0.039249
46 -0.011667 0.007553 -0.001560
47 0.005700 -0.122099 -0.022493
48 -0.000223 0.078581 0.028261
49 -0.017138 0.008646 0.449841
50 -0.005152 -0.138450 0.795606
51 0.008348 -0.001721 0.398771
52 0.004482 -0.132079 0.796598
53 0.008877 -0.005804 0.506650
54 0.001829 -0.117188 0.789579
55 -0.015373 0.189410 0.722424
56 0.004091 -0.062415 0.066010
57 -0.004662 0.177887 0.644260
58 -0.012674 -0.072978 0.023472
59 0.013437 0.183191 0.692999
60 0.005162 -0.059925 0.008339
61 0.006197 -0.052564 0.054076
62 -0.001640 0.026283 -0.171106
63 0.005950 -0.048046 0.021422
64 -0.003770 0.028240 -0.172016
65 -0.003399 -0.056343 0.052630
66 0.012754 0.028799 -0.157758
67 -0.004118 -0.199713 -0.295250
68 -0.013187 0.220278 -0.178802
69 0.006060 -0.223863 -0.278138
70 0.002186 0.229206 -0.173522
71 0.001470 -0.202455 -0.299612
72 0.013708 0.234279 -0.180244
73 -0.002188 0.021776 -0.012916
74 -0.001948 -0.009041 0.108959
75 0.001991 0.021757 -0.003306
76 0.005059 -0.008918 0.113906
77 0.004699 0.021542 -0.013727
78 0.001899 -0.010934 0.102857
79 0.001896 0.046224 0.106752
80 0.003088 -0.043293 0.043418
81 -0.000471 0.048396 0.099670
82 -0.000263 -0.043963 0.038511
83 0.001279 0.045396 0.109259
84 -0.001335 -0.046351 0.051243
85 0.000514 -0.007154 0.070984
86 0.001860 0.086851 0.023785
87 -0.004198 -0.002255 0.072814
88 -0.004834 0.085031 0.027646
89 0.001565 -0.009195 0.073206
90 -0.000008 0.084744 0.027548
91 -0.000671 -0.031258 -0.162764
92 -0.001732 -0.008791 -0.117398
93 0.002124 -0.033047 -0.168952
94 0.002963 -0.009585 -0.117426
95 -0.002382 -0.034055 -0.171967
96 -0.001769 -0.004996 -0.117141
97 0.000743 0.034095 0.163562
98 0.001351 0.008830 0.180292
99 -0.000268 0.034788 0.163660
100 0.000017 0.009284 0.179886
101 0.000057 0.033704 0.164239
102 0.000247 0.008951 0.181246
103 0.001771 -0.015000 0.041391
104 0.001684 -0.023776 0.017242
105 -0.001034 -0.014933 0.040013
106 -0.000627 -0.023134 0.015651
107 -0.000329 -0.013933 0.040615
108 0.000069 -0.022534 0.018400
109 -0.000213 -0.172425 -0.168300
110 -0.000052 -0.162670 -0.183057
111 -0.000157 -0.171694 -0.168139
112 -0.000326 -0.162136 -0.182408
113 -0.000711 -0.171014 -0.168932
114 -0.000539 -0.162828 -0.182952
115 -0.000243 0.056547 -0.209208
116 -0.000977 0.080738 -0.203454
117 -0.000304 0.056294 -0.208383
118 -0.000563 0.079067 -0.204853
119 0.000244 0.054100 -0.210106
120 -0.000327 0.080309 -0.203316
121 -0.000067 0.070906 -0.342352
122 -0.000150 0.062144 -0.337495
123 -0.000047 0.071851 -0.336797
124 0.000183 0.063014 -0.334241
125 0.000018 0.070306 -0.350320
126 0.000190 0.060790 -0.348934
127 -0.000019 -0.029367 -0.205292
128 0.000025 -0.030831 -0.207408
129 0.000030 -0.030218 -0.210228
130 -0.000052 -0.031297 -0.209623
131 0.000004 -0.028261 -0.196987
132 -0.000037 -0.029233 -0.195816
133 0.023970 0.016715 -0.053344
134 -0.024347 -0.002676 -0.073369
135 -0.003851 0.025987 -0.048079
----------------------------------------
Tot 0.052647 0.202763 -0.148601
----------------------------------------
Max 0.796598
Res 0.133973 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.175623 constrained
Stress-tensor-Voigt (kbar): -17.77 -17.19 -8.08 0.00 -0.76 -0.00
(Free)E + p*V (eV/cell) -118144.4007
Target enthalpy (eV/cell) -118191.8721
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.331 0.920 0.019 0.213 0.336 0.216 0.069 0.037 0.093
0.097 0.063 0.088 0.090 0.089
134 2.326 0.915 0.019 0.213 0.331 0.215 0.070 0.038 0.094
0.098 0.063 0.088 0.091 0.090
135 2.347 0.953 0.018 0.212 0.347 0.222 0.065 0.037 0.085
0.091 0.061 0.088 0.085 0.084
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.666 1.813 -0.016 1.770 1.711 1.598 -0.094 -0.079 -0.058
0.005 0.005 0.003 0.003 0.005
2 6.794 1.845 -0.031 1.676 1.905 1.669 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.772 1.854 -0.032 1.614 1.895 1.702 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.774 1.833 -0.032 1.795 1.702 1.737 -0.115 -0.084 -0.092
0.008 0.008 0.005 0.004 0.006
5 6.768 1.861 -0.034 1.614 1.878 1.703 -0.064 -0.135 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.796 1.701 1.732 -0.115 -0.084 -0.090
0.008 0.008 0.005 0.004 0.006
7 6.667 1.815 -0.017 1.775 1.703 1.605 -0.096 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.798 1.843 -0.031 1.676 1.910 1.670 -0.083 -0.146 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.671 1.818 -0.019 1.775 1.708 1.607 -0.097 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.798 1.843 -0.031 1.676 1.910 1.670 -0.083 -0.146 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.767 1.861 -0.034 1.615 1.876 1.703 -0.064 -0.135 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.772 1.832 -0.031 1.796 1.701 1.733 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.798 1.861 -0.043 1.802 1.691 1.759 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.795 1.859 -0.041 1.745 1.742 1.764 -0.099 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
27 6.801 1.861 -0.044 1.797 1.700 1.758 -0.110 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
28 6.790 1.860 -0.040 1.741 1.742 1.758 -0.097 -0.105 -0.101
0.006 0.007 0.006 0.008 0.006
29 6.798 1.861 -0.043 1.802 1.693 1.758 -0.111 -0.093 -0.100
0.006 0.007 0.006 0.007 0.006
30 6.794 1.859 -0.041 1.743 1.742 1.763 -0.098 -0.105 -0.103
0.006 0.007 0.006 0.008 0.007
31 6.788 1.861 -0.040 1.735 1.763 1.735 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.822 1.862 -0.047 1.774 1.719 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.007 0.007
33 6.791 1.860 -0.040 1.737 1.766 1.735 -0.097 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
34 6.823 1.862 -0.047 1.776 1.718 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.791 1.860 -0.040 1.736 1.766 1.735 -0.097 -0.108 -0.094
0.006 0.007 0.006 0.007 0.006
36 6.821 1.861 -0.046 1.776 1.717 1.790 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.008 0.007
49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.041 1.760 1.754 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.810 1.855 -0.041 1.760 1.754 1.756 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.776 1.748 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.811 1.855 -0.041 1.761 1.754 1.758 -0.102 -0.105 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.777 1.757 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.816 1.856 -0.042 1.758 1.756 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.774 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.281 0.456 0.256 1.982 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.237 0.243 0.192
14 11.209 0.359 0.243 1.969 1.983 1.975 1.977 1.972 0.005
0.003 0.008 0.007 0.006 0.199 0.240 0.264
15 11.284 0.461 0.244 1.982 1.968 1.968 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.239 0.244 0.194
16 11.206 0.368 0.236 1.968 1.984 1.974 1.979 1.972 0.005
0.002 0.007 0.006 0.007 0.199 0.238 0.259
17 11.281 0.455 0.255 1.982 1.965 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.237 0.243 0.193
18 11.209 0.361 0.242 1.968 1.984 1.975 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.240 0.263
19 11.195 0.365 0.224 1.975 1.980 1.975 1.981 1.971 0.007
0.004 0.007 0.004 0.007 0.237 0.229 0.228
20 11.169 0.350 0.281 1.979 1.978 1.964 1.973 1.976 0.003
0.007 0.008 0.009 0.005 0.190 0.219 0.227
21 11.191 0.360 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.231 0.228
22 11.170 0.363 0.273 1.978 1.978 1.963 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.224
23 11.191 0.359 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.236 0.230 0.228
24 11.169 0.362 0.273 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.223
37 11.178 0.361 0.221 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.226 0.427 0.189 1.977 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
39 11.175 0.357 0.223 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.226 0.428 0.189 1.977 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
41 11.177 0.363 0.220 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.225 0.426 0.189 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.227
43 11.221 0.410 0.202 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
44 11.179 0.323 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.234 0.235 0.227
45 11.220 0.408 0.203 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.222 0.229 0.242
46 11.178 0.320 0.250 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.213 0.404 0.203 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.221 0.227 0.241
48 11.181 0.325 0.247 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.235 0.235 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.163 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.233
71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 15. Mean atomic displacement = 0.0108
* Maximum dynamic memory allocated = 343 MB
siesta: ==============================
Begin CG move = 39
==============================
outcoor: Atomic coordinates (fractional):
0.48401749 0.44159736 0.38794291 2 1 O
0.48456770 0.90794442 0.38050918 2 2 O
0.98435790 0.16682937 0.38076178 2 3 O
0.98513718 0.64768069 0.38226538 2 4 O
0.65081427 0.16205623 0.38243747 2 5 O
0.65090606 0.64675256 0.38250094 2 6 O
0.81868562 0.44531579 0.38874897 2 7 O
0.81758146 0.91035010 0.38046628 2 8 O
0.15034365 0.44341352 0.38806106 2 9 O
0.15090201 0.91057358 0.38052003 2 10 O
0.31793438 0.16241868 0.38242711 2 11 O
0.31704252 0.64624385 0.38231778 2 12 O
0.65056234 0.31070932 0.36555850 3 13 Zn
0.65143024 0.83797727 0.36953731 3 14 Zn
0.98452869 0.31878553 0.36554315 3 15 Zn
0.98445698 0.83734298 0.37005505 3 16 Zn
0.31815163 0.31101005 0.36545687 3 17 Zn
0.31724446 0.83782490 0.36975496 3 18 Zn
0.48421586 0.07692684 0.37046981 3 19 Zn
0.48430344 0.61532726 0.35967167 3 20 Zn
0.15050987 0.07842242 0.37004364 3 21 Zn
0.15106501 0.60703479 0.35964316 3 22 Zn
0.81843106 0.07834972 0.37003004 3 23 Zn
0.81771918 0.60691228 0.36017802 3 24 Zn
0.65125351 0.33489608 0.32532427 2 25 O
0.65052358 0.82671159 0.32564664 2 26 O
0.98430209 0.33492420 0.32484541 2 27 O
0.98440120 0.82624504 0.32601568 2 28 O
0.31753997 0.33461453 0.32525266 2 29 O
0.31819472 0.82671996 0.32577899 2 30 O
0.48436314 0.08406475 0.32458819 2 31 O
0.48444583 0.58312755 0.32073360 2 32 O
0.15108115 0.08334347 0.32423510 2 33 O
0.15106854 0.58244969 0.32040181 2 34 O
0.81769950 0.08332554 0.32423049 2 35 O
0.81762255 0.58246626 0.32085750 2 36 O
0.81757964 0.41202470 0.30881763 3 37 Zn
0.81807521 0.91383693 0.31113042 3 38 Zn
0.15120690 0.41175175 0.30875237 3 39 Zn
0.15081446 0.91387706 0.31114852 3 40 Zn
0.48444381 0.41231834 0.30899079 3 41 Zn
0.48424609 0.91499083 0.31102770 3 42 Zn
0.65114373 0.16179095 0.30912956 3 43 Zn
0.65122923 0.67161162 0.30686402 3 44 Zn
0.31759730 0.16174099 0.30909564 3 45 Zn
0.31775284 0.67173751 0.30686692 3 46 Zn
0.98437514 0.16146965 0.30927843 3 47 Zn
0.98409682 0.67205863 0.30710335 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31869355 0.50958996 0.40231538 1 133 Al
0.64861305 0.50976882 0.40239274 1 134 Al
0.98574595 0.51402203 0.40345186 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.8051 D
Electric field for dipole correction = 0.000000 0.000000 0.001605 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8735 -118191.7855 -118191.8048 0.0309 -3.8781
Dipole moment in unit cell = 0.0000 0.0000 -3.5811 D
Electric field for dipole correction = 0.000000 0.000000 0.000990 Ry/Bohr/e
siesta: 2 -118192.0454 -118191.8311 -118191.8505 0.0879 -4.3234
Dipole moment in unit cell = 0.0000 0.0000 -5.1494 D
Electric field for dipole correction = 0.000000 0.000000 0.001423 Ry/Bohr/e
siesta: 3 -118191.8691 -118191.8123 -118191.8317 0.0226 -4.0088
Dipole moment in unit cell = 0.0000 0.0000 -5.1721 D
Electric field for dipole correction = 0.000000 0.000000 0.001430 Ry/Bohr/e
siesta: 4 -118191.8684 -118191.8122 -118191.8315 0.0226 -4.0045
Dipole moment in unit cell = 0.0000 0.0000 -5.5235 D
Electric field for dipole correction = 0.000000 0.000000 0.001527 Ry/Bohr/e
siesta: 5 -118191.8648 -118191.8466 -118191.8659 0.0071 -3.9488
Dipole moment in unit cell = 0.0000 0.0000 -5.5147 D
Electric field for dipole correction = 0.000000 0.000000 0.001524 Ry/Bohr/e
siesta: 6 -118191.8635 -118191.8493 -118191.8687 0.0041 -3.9468
Dipole moment in unit cell = 0.0000 0.0000 -5.4231 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: 7 -118191.8633 -118191.8579 -118191.8773 0.0019 -3.9569
Dipole moment in unit cell = 0.0000 0.0000 -5.4218 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: 8 -118191.8631 -118191.8594 -118191.8787 0.0007 -3.9581
Dipole moment in unit cell = 0.0000 0.0000 -5.4365 D
Electric field for dipole correction = 0.000000 0.000000 0.001503 Ry/Bohr/e
siesta: 9 -118191.8629 -118191.8600 -118191.8794 0.0011 -3.9563
Dipole moment in unit cell = 0.0000 0.0000 -5.4483 D
Electric field for dipole correction = 0.000000 0.000000 0.001506 Ry/Bohr/e
siesta: 10 -118191.8628 -118191.8610 -118191.8803 0.0005 -3.9544
Dipole moment in unit cell = 0.0000 0.0000 -5.4478 D
Electric field for dipole correction = 0.000000 0.000000 0.001506 Ry/Bohr/e
siesta: 11 -118191.8628 -118191.8610 -118191.8804 0.0005 -3.9544
Dipole moment in unit cell = 0.0000 0.0000 -5.4420 D
Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8620
siesta: Atomic forces (eV/Ang):
1 0.002185 0.003861 0.014467
2 -0.035412 0.110873 0.021064
3 -0.003268 0.001549 -0.030738
4 0.004829 0.028992 -0.064809
5 0.045852 0.121697 -0.093314
6 -0.023891 0.000853 -0.061671
7 -0.013164 0.006001 0.008348
8 0.021794 0.031298 -0.009142
9 0.017976 0.010531 0.016173
10 0.029707 0.029696 -0.006890
11 -0.038280 0.111180 -0.099473
12 0.020943 0.026018 -0.069368
13 0.019747 -0.160114 0.053091
14 0.076738 0.019335 0.078716
15 0.003105 -0.043470 0.055357
16 -0.027033 0.097505 -0.064769
17 -0.027403 -0.213111 0.116508
18 -0.063913 0.062292 0.020323
19 0.009376 0.050314 -0.042943
20 0.010438 -0.000702 0.038887
21 0.045246 -0.003399 -0.039432
22 -0.032332 -0.037193 0.032391
23 -0.065653 -0.014236 -0.034653
24 0.026540 -0.023296 -0.045361
25 -0.031721 0.007006 -0.073800
26 0.020500 0.042835 0.015348
27 0.008755 0.045044 -0.017333
28 0.006535 0.115761 -0.025963
29 0.035872 0.033440 -0.102392
30 -0.025033 0.025118 0.003050
31 0.001731 0.000572 -0.020546
32 -0.004239 0.004071 -0.075047
33 0.052086 -0.036736 0.034267
34 0.015061 0.019123 -0.030759
35 -0.056866 -0.037604 0.034133
36 -0.016206 0.029365 -0.042238
37 0.017801 0.014764 -0.033097
38 -0.029733 0.006566 0.016985
39 -0.027006 0.022977 -0.003879
40 0.017109 -0.003988 0.013739
41 -0.012550 -0.034676 -0.032680
42 0.009027 -0.013728 0.041963
43 -0.020173 -0.022279 -0.006215
44 0.016921 0.002253 0.023531
45 0.023863 -0.025550 0.007415
46 -0.018134 0.015703 0.027225
47 0.000324 0.071023 -0.020917
48 -0.004168 -0.114962 -0.055382
49 -0.020565 0.001556 0.427536
50 -0.002398 -0.140799 0.818874
51 0.017060 -0.012268 0.394629
52 0.002707 -0.135083 0.826669
53 0.003671 -0.007333 0.516174
54 0.000955 -0.119208 0.812455
55 -0.012496 0.183422 0.733717
56 0.001008 -0.054098 0.054970
57 -0.003853 0.174923 0.648306
58 -0.012794 -0.059482 0.025687
59 0.009658 0.181709 0.718353
60 0.008475 -0.050854 -0.001212
61 0.002237 -0.045564 0.051430
62 0.004074 0.022194 -0.162825
63 0.005560 -0.040920 0.026151
64 -0.002758 0.027086 -0.171756
65 0.000860 -0.050056 0.050235
66 0.005772 0.025413 -0.149092
67 -0.007179 -0.199910 -0.298702
68 -0.011926 0.217383 -0.184809
69 0.005083 -0.217319 -0.274649
70 0.002998 0.218787 -0.181576
71 0.005894 -0.201709 -0.297806
72 0.011716 0.230162 -0.185641
73 -0.001764 0.020059 -0.011205
74 -0.002753 -0.008061 0.107528
75 0.001940 0.020205 -0.002742
76 0.004922 -0.008056 0.115148
77 0.004309 0.019837 -0.012159
78 0.002740 -0.010165 0.102241
79 0.002641 0.045973 0.104970
80 0.003042 -0.042553 0.046003
81 -0.000240 0.047244 0.098221
82 -0.000286 -0.041995 0.039832
83 0.000327 0.045053 0.107926
84 -0.001208 -0.045324 0.053844
85 0.000570 -0.005473 0.070416
86 0.001618 0.085469 0.024715
87 -0.003980 -0.000679 0.073095
88 -0.005448 0.083642 0.027084
89 0.001293 -0.007710 0.073418
90 0.000853 0.083257 0.027230
91 -0.000650 -0.031655 -0.161961
92 -0.002164 -0.008510 -0.118848
93 0.002184 -0.033114 -0.167934
94 0.003372 -0.009362 -0.118953
95 -0.002474 -0.035122 -0.171890
96 -0.001748 -0.004242 -0.118410
97 0.000686 0.033681 0.163712
98 0.001457 0.009252 0.180678
99 -0.000265 0.034382 0.163887
100 0.000077 0.009696 0.179930
101 0.000101 0.033304 0.164454
102 0.000095 0.009403 0.181523
103 0.001733 -0.014953 0.041038
104 0.001645 -0.023868 0.017760
105 -0.001022 -0.014722 0.039748
106 -0.000628 -0.023307 0.016228
107 -0.000301 -0.013848 0.040248
108 0.000146 -0.022667 0.018902
109 -0.000232 -0.172102 -0.168443
110 -0.000029 -0.162990 -0.183199
111 -0.000142 -0.171413 -0.168356
112 -0.000434 -0.162469 -0.182416
113 -0.000704 -0.170743 -0.169163
114 -0.000456 -0.163159 -0.182903
115 -0.000245 0.056867 -0.209150
116 -0.000981 0.080460 -0.203599
117 -0.000265 0.056594 -0.208328
118 -0.000528 0.078840 -0.205100
119 0.000200 0.054382 -0.210024
120 -0.000364 0.080104 -0.203581
121 -0.000062 0.070838 -0.342025
122 -0.000163 0.062290 -0.337168
123 -0.000057 0.071769 -0.336495
124 0.000175 0.063168 -0.333918
125 0.000021 0.070232 -0.350007
126 0.000230 0.060955 -0.348603
127 -0.000018 -0.029421 -0.205632
128 0.000023 -0.030871 -0.207749
129 0.000031 -0.030277 -0.210571
130 -0.000057 -0.031340 -0.209962
131 0.000002 -0.028319 -0.197330
132 -0.000031 -0.029274 -0.196155
133 -0.063458 -0.014918 0.041282
134 0.054617 -0.015274 0.016725
135 0.013733 -0.061325 0.023872
----------------------------------------
Tot 0.009264 0.038281 -0.425032
----------------------------------------
Max 0.826669
Res 0.135126 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.213111 constrained
Stress-tensor-Voigt (kbar): -17.64 -16.91 -8.16 0.01 -0.81 -0.01
(Free)E + p*V (eV/cell) -118144.7773
Target enthalpy (eV/cell) -118191.8813
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.327 0.915 0.020 0.212 0.334 0.215 0.069 0.038 0.094
0.097 0.064 0.089 0.091 0.089
134 2.322 0.910 0.020 0.213 0.329 0.215 0.070 0.038 0.094
0.098 0.064 0.089 0.091 0.091
135 2.341 0.945 0.019 0.211 0.345 0.222 0.066 0.037 0.085
0.092 0.061 0.089 0.085 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.670 1.813 -0.017 1.771 1.711 1.603 -0.094 -0.079 -0.060
0.005 0.005 0.003 0.003 0.005
2 6.794 1.844 -0.031 1.676 1.906 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.771 1.854 -0.032 1.615 1.893 1.701 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.775 1.833 -0.032 1.796 1.702 1.737 -0.116 -0.084 -0.092
0.008 0.008 0.005 0.004 0.006
5 6.762 1.863 -0.034 1.613 1.871 1.702 -0.064 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.796 1.702 1.733 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.666 1.815 -0.017 1.775 1.702 1.604 -0.095 -0.078 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.795 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.670 1.817 -0.019 1.775 1.706 1.606 -0.096 -0.079 -0.061
0.006 0.005 0.003 0.003 0.005
10 6.796 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.763 1.863 -0.034 1.615 1.871 1.702 -0.064 -0.135 -0.085
0.005 0.006 0.005 0.007 0.007
12 6.774 1.832 -0.031 1.797 1.702 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.044 1.803 1.691 1.760 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.792 1.860 -0.041 1.743 1.740 1.762 -0.098 -0.104 -0.103
0.006 0.007 0.006 0.008 0.006
27 6.801 1.861 -0.044 1.801 1.699 1.756 -0.111 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.792 1.860 -0.041 1.742 1.741 1.760 -0.097 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.800 1.861 -0.044 1.803 1.693 1.760 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.040 1.742 1.740 1.762 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.786 1.861 -0.040 1.736 1.760 1.734 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.822 1.862 -0.047 1.774 1.719 1.791 -0.108 -0.094 -0.111
0.007 0.007 0.006 0.007 0.007
33 6.790 1.861 -0.040 1.736 1.766 1.734 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.823 1.862 -0.047 1.776 1.718 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.790 1.861 -0.040 1.736 1.766 1.734 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.820 1.861 -0.046 1.775 1.716 1.790 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.007 0.007
49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.776 1.748 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.811 1.855 -0.041 1.761 1.753 1.758 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.856 -0.045 1.777 1.758 1.775 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.286 0.462 0.255 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.237 0.242 0.192
14 11.210 0.362 0.242 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.240 0.263
15 11.282 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.243 0.194
16 11.206 0.365 0.236 1.968 1.984 1.974 1.979 1.973 0.005
0.002 0.007 0.006 0.006 0.200 0.238 0.261
17 11.283 0.456 0.255 1.982 1.965 1.967 1.983 1.965 0.006
0.009 0.010 0.007 0.005 0.238 0.242 0.193
18 11.210 0.364 0.240 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.239 0.263
19 11.197 0.365 0.224 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.229
20 11.171 0.354 0.280 1.979 1.978 1.964 1.974 1.976 0.003
0.007 0.008 0.009 0.005 0.189 0.219 0.227
21 11.195 0.366 0.223 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.230 0.228
22 11.173 0.368 0.271 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.224
23 11.195 0.366 0.223 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.229 0.228
24 11.172 0.366 0.271 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.223
37 11.175 0.357 0.223 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.229 0.433 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.227
39 11.174 0.354 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.230 0.434 0.186 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.227
41 11.178 0.364 0.219 1.978 1.980 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.229 0.433 0.186 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.227
43 11.222 0.411 0.201 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
44 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.234 0.236 0.227
45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
46 11.179 0.321 0.250 1.977 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.214 0.405 0.203 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.221 0.227 0.242
48 11.179 0.321 0.250 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.162 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
70 11.182 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 345 MB
siesta: ==============================
Begin CG move = 40
==============================
outcoor: Atomic coordinates (fractional):
0.48404008 0.44148949 0.38790851 2 1 O
0.48454804 0.90783685 0.38048309 2 2 O
0.98435972 0.16674057 0.38073589 2 3 O
0.98511185 0.64765289 0.38224052 2 4 O
0.65094193 0.16189940 0.38235518 2 5 O
0.65085879 0.64677756 0.38250773 2 6 O
0.81861059 0.44532925 0.38874942 2 7 O
0.81749311 0.91042125 0.38039716 2 8 O
0.15036131 0.44351335 0.38805430 2 9 O
0.15103497 0.91062513 0.38045184 2 10 O
0.31779754 0.16229452 0.38235948 2 11 O
0.31709879 0.64630660 0.38233463 2 12 O
0.65070958 0.31049986 0.36558167 3 13 Zn
0.65148123 0.83803569 0.36943213 3 14 Zn
0.98453608 0.31876017 0.36557401 3 15 Zn
0.98443550 0.83751204 0.37008500 3 16 Zn
0.31796804 0.31078298 0.36547968 3 17 Zn
0.31720883 0.83789488 0.36966602 3 18 Zn
0.48421292 0.07677242 0.37048569 3 19 Zn
0.48431305 0.61533544 0.35970958 3 20 Zn
0.15048098 0.07839776 0.36999871 3 21 Zn
0.15107938 0.60708575 0.35967992 3 22 Zn
0.81845192 0.07831948 0.36998989 3 23 Zn
0.81769065 0.60694891 0.36020575 3 24 Zn
0.65122093 0.33491226 0.32533829 2 25 O
0.65052725 0.82673530 0.32559364 2 26 O
0.98429690 0.33459952 0.32482545 2 27 O
0.98441577 0.82641174 0.32598108 2 28 O
0.31758690 0.33466390 0.32521512 2 29 O
0.31817539 0.82674934 0.32571858 2 30 O
0.48438547 0.08393847 0.32455478 2 31 O
0.48443776 0.58310192 0.32075426 2 32 O
0.15120880 0.08327356 0.32422060 2 33 O
0.15111063 0.58251454 0.32044447 2 34 O
0.81755007 0.08324436 0.32421729 2 35 O
0.81758390 0.58253039 0.32089113 2 36 O
0.81758334 0.41205929 0.30882314 3 37 Zn
0.81807485 0.91388557 0.31112486 3 38 Zn
0.15113788 0.41182036 0.30875108 3 39 Zn
0.15079729 0.91390737 0.31113512 3 40 Zn
0.48446332 0.41229099 0.30898821 3 41 Zn
0.48425851 0.91501382 0.31101799 3 42 Zn
0.65105683 0.16174856 0.30911783 3 43 Zn
0.65122008 0.67154432 0.30686966 3 44 Zn
0.31770307 0.16168333 0.30907300 3 45 Zn
0.31777762 0.67169859 0.30687312 3 46 Zn
0.98436219 0.16158832 0.30928107 3 47 Zn
0.98410412 0.67193545 0.30709668 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31863940 0.50958069 0.40235194 1 133 Al
0.64867876 0.50979067 0.40243668 1 134 Al
0.98574181 0.51396861 0.40349019 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.3173 D
Electric field for dipole correction = 0.000000 0.000000 0.001470 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8660 -118191.8803 -118191.8996 0.0059 -3.9828
Dipole moment in unit cell = 0.0000 0.0000 -5.8911 D
Electric field for dipole correction = 0.000000 0.000000 0.001628 Ry/Bohr/e
siesta: 2 -118191.8708 -118191.8577 -118191.8771 0.0218 -3.8705
Dipole moment in unit cell = 0.0000 0.0000 -5.4475 D
Electric field for dipole correction = 0.000000 0.000000 0.001506 Ry/Bohr/e
siesta: 3 -118191.8642 -118191.8755 -118191.8949 0.0019 -3.9572
Dipole moment in unit cell = 0.0000 0.0000 -5.4546 D
Electric field for dipole correction = 0.000000 0.000000 0.001508 Ry/Bohr/e
siesta: 4 -118191.8641 -118191.8742 -118191.8936 0.0016 -3.9555
Dipole moment in unit cell = 0.0000 0.0000 -5.4087 D
Electric field for dipole correction = 0.000000 0.000000 0.001495 Ry/Bohr/e
siesta: 5 -118191.8644 -118191.8693 -118191.8886 0.0012 -3.9625
Dipole moment in unit cell = 0.0000 0.0000 -5.4190 D
Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e
siesta: 6 -118191.8643 -118191.8651 -118191.8844 0.0005 -3.9619
Dipole moment in unit cell = 0.0000 0.0000 -5.4189 D
Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8650
siesta: Atomic forces (eV/Ang):
1 0.002068 0.015295 0.033649
2 -0.025145 0.101822 0.023403
3 -0.003520 0.000863 -0.022610
4 0.003972 0.019842 -0.036021
5 0.025244 0.098067 -0.054236
6 -0.015563 -0.003911 -0.048471
7 -0.004277 0.000708 0.013746
8 0.022946 0.024392 0.010361
9 0.011774 -0.002897 0.020034
10 0.012728 0.024208 0.010777
11 -0.018014 0.082445 -0.063880
12 0.014441 0.009618 -0.056858
13 -0.000320 -0.085987 0.019844
14 0.053439 0.007227 0.101274
15 0.000781 -0.031214 0.027617
16 -0.019738 0.063453 -0.089304
17 -0.005036 -0.136344 0.055233
18 -0.043619 0.031109 0.044712
19 0.010395 0.064603 -0.052961
20 0.007730 -0.014537 0.005278
21 0.037786 -0.002853 -0.040455
22 -0.027537 -0.042415 0.019474
23 -0.054810 -0.007627 -0.036550
24 0.024883 -0.025693 -0.037982
25 -0.021777 0.002878 -0.069788
26 0.019050 0.040309 0.024481
27 0.007666 0.073766 -0.000961
28 0.003621 0.086649 -0.019359
29 0.022718 0.021256 -0.068160
30 -0.020957 0.025928 0.016669
31 -0.001564 0.009477 -0.006459
32 -0.002521 0.007864 -0.065431
33 0.035863 -0.021954 0.032962
34 0.007912 0.010161 -0.040422
35 -0.037358 -0.021788 0.033629
36 -0.008633 0.018725 -0.049326
37 0.015953 0.009047 -0.026608
38 -0.023349 -0.000123 0.008191
39 -0.019528 0.012470 0.002245
40 0.016249 -0.006811 0.009996
41 -0.011394 -0.027420 -0.029563
42 0.006107 -0.018372 0.030235
43 -0.009955 -0.009354 -0.003483
44 0.016902 0.009341 0.016705
45 0.010840 -0.010826 0.015719
46 -0.014003 0.015873 0.019556
47 0.001908 0.027437 -0.022398
48 -0.002092 -0.071618 -0.036282
49 -0.019973 0.002827 0.432180
50 -0.003129 -0.140322 0.813530
51 0.015491 -0.010305 0.395267
52 0.003193 -0.134493 0.819843
53 0.004595 -0.007125 0.513592
54 0.001163 -0.118816 0.807246
55 -0.013266 0.184460 0.730945
56 0.001704 -0.055444 0.057259
57 -0.004017 0.175850 0.647151
58 -0.012801 -0.061932 0.024795
59 0.010559 0.181879 0.712610
60 0.007770 -0.052431 0.000760
61 0.003202 -0.047233 0.052143
62 0.002702 0.023069 -0.164298
63 0.005624 -0.042679 0.025142
64 -0.002963 0.027279 -0.171558
65 -0.000158 -0.051586 0.050830
66 0.007418 0.026124 -0.150640
67 -0.006414 -0.199851 -0.297931
68 -0.012182 0.218173 -0.183558
69 0.005297 -0.218850 -0.275311
70 0.002817 0.221398 -0.179796
71 0.004817 -0.201867 -0.297913
72 0.012142 0.231235 -0.184481
73 -0.001856 0.020456 -0.011924
74 -0.002583 -0.008280 0.107546
75 0.001936 0.020557 -0.003170
76 0.004928 -0.008268 0.114551
77 0.004389 0.020240 -0.012853
78 0.002551 -0.010345 0.102094
79 0.002448 0.046031 0.105071
80 0.003062 -0.042712 0.045084
81 -0.000306 0.047521 0.098259
82 -0.000266 -0.042455 0.039207
83 0.000572 0.045135 0.107957
84 -0.001242 -0.045554 0.052916
85 0.000561 -0.005866 0.070783
86 0.001677 0.085828 0.024715
87 -0.004046 -0.001042 0.073256
88 -0.005307 0.083984 0.027447
89 0.001367 -0.008047 0.073585
90 0.000650 0.083624 0.027532
91 -0.000643 -0.031567 -0.161965
92 -0.002065 -0.008591 -0.118310
93 0.002167 -0.033102 -0.168004
94 0.003280 -0.009433 -0.118400
95 -0.002451 -0.034872 -0.171719
96 -0.001754 -0.004438 -0.117915
97 0.000710 0.033768 0.163530
98 0.001439 0.009132 0.180452
99 -0.000269 0.034467 0.163691
100 0.000064 0.009572 0.179766
101 0.000100 0.033381 0.164251
102 0.000137 0.009272 0.181305
103 0.001736 -0.014929 0.040987
104 0.001653 -0.023816 0.017477
105 -0.001034 -0.014722 0.039664
106 -0.000638 -0.023219 0.015939
107 -0.000315 -0.013832 0.040193
108 0.000137 -0.022595 0.018633
109 -0.000230 -0.172193 -0.168250
110 -0.000037 -0.162934 -0.183009
111 -0.000144 -0.171501 -0.168144
112 -0.000412 -0.162400 -0.182256
113 -0.000705 -0.170828 -0.168947
114 -0.000475 -0.163091 -0.182758
115 -0.000242 0.056793 -0.209042
116 -0.000974 0.080540 -0.203434
117 -0.000278 0.056523 -0.208216
118 -0.000537 0.078902 -0.204910
119 0.000214 0.054317 -0.209919
120 -0.000358 0.080165 -0.203388
121 -0.000066 0.070771 -0.342516
122 -0.000161 0.062184 -0.337665
123 -0.000050 0.071710 -0.336977
124 0.000171 0.063061 -0.334405
125 0.000013 0.070170 -0.350488
126 0.000224 0.060842 -0.349109
127 -0.000018 -0.029343 -0.205072
128 0.000023 -0.030800 -0.207188
129 0.000031 -0.030198 -0.210010
130 -0.000056 -0.031268 -0.209402
131 0.000002 -0.028240 -0.196770
132 -0.000032 -0.029203 -0.195595
133 -0.042470 -0.007805 0.015532
134 0.035213 -0.014768 -0.006480
135 0.009212 -0.038272 0.006588
----------------------------------------
Tot 0.024498 0.060866 -0.364171
----------------------------------------
Max 0.819843
Res 0.133394 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.136344 constrained
Stress-tensor-Voigt (kbar): -17.68 -16.97 -8.13 0.00 -0.80 -0.01
(Free)E + p*V (eV/cell) -118144.6964
Target enthalpy (eV/cell) -118191.8843
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.328 0.916 0.020 0.213 0.334 0.215 0.069 0.038 0.094
0.097 0.064 0.088 0.091 0.089
134 2.323 0.911 0.020 0.213 0.329 0.215 0.070 0.038 0.094
0.098 0.064 0.089 0.091 0.091
135 2.343 0.947 0.019 0.211 0.346 0.222 0.066 0.037 0.085
0.092 0.061 0.089 0.085 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.669 1.813 -0.017 1.771 1.711 1.601 -0.094 -0.079 -0.060
0.005 0.005 0.003 0.003 0.005
2 6.794 1.844 -0.031 1.676 1.906 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.772 1.854 -0.032 1.615 1.893 1.701 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.775 1.833 -0.032 1.796 1.702 1.737 -0.116 -0.084 -0.092
0.008 0.008 0.005 0.004 0.006
5 6.763 1.862 -0.034 1.613 1.873 1.702 -0.064 -0.135 -0.085
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.796 1.702 1.733 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.666 1.815 -0.017 1.775 1.702 1.604 -0.096 -0.078 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.796 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.670 1.817 -0.019 1.775 1.707 1.606 -0.097 -0.080 -0.061
0.006 0.005 0.003 0.003 0.005
10 6.796 1.844 -0.031 1.675 1.908 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.764 1.862 -0.034 1.615 1.872 1.702 -0.064 -0.135 -0.085
0.005 0.006 0.005 0.007 0.007
12 6.774 1.832 -0.031 1.796 1.702 1.733 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.044 1.803 1.691 1.760 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.793 1.860 -0.041 1.743 1.741 1.762 -0.098 -0.104 -0.103
0.006 0.007 0.006 0.008 0.006
27 6.801 1.861 -0.044 1.800 1.699 1.757 -0.110 -0.094 -0.101
0.006 0.007 0.006 0.007 0.006
28 6.791 1.860 -0.040 1.742 1.741 1.760 -0.097 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.800 1.861 -0.044 1.802 1.693 1.760 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.792 1.860 -0.040 1.742 1.740 1.762 -0.098 -0.104 -0.103
0.006 0.007 0.006 0.008 0.006
31 6.787 1.861 -0.040 1.736 1.761 1.734 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.822 1.862 -0.047 1.774 1.720 1.791 -0.108 -0.094 -0.111
0.007 0.007 0.006 0.007 0.007
33 6.790 1.861 -0.040 1.736 1.766 1.734 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.823 1.862 -0.047 1.776 1.718 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.790 1.861 -0.040 1.736 1.766 1.734 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.821 1.861 -0.046 1.775 1.716 1.790 -0.108 -0.093 -0.110
0.007 0.007 0.006 0.007 0.007
49 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.810 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.042 1.776 1.748 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.811 1.855 -0.041 1.761 1.753 1.758 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.756 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.834 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.856 -0.045 1.777 1.758 1.775 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.285 0.460 0.255 1.982 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.237 0.242 0.192
14 11.209 0.361 0.242 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.240 0.263
15 11.283 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.244 0.194
16 11.206 0.366 0.236 1.968 1.984 1.974 1.979 1.973 0.005
0.002 0.007 0.006 0.006 0.200 0.238 0.260
17 11.282 0.456 0.255 1.982 1.965 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.237 0.242 0.193
18 11.210 0.364 0.241 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.240 0.263
19 11.197 0.365 0.224 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.229 0.229
20 11.170 0.353 0.281 1.979 1.978 1.964 1.974 1.976 0.003
0.007 0.008 0.009 0.005 0.189 0.219 0.227
21 11.194 0.364 0.223 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.230 0.228
22 11.172 0.367 0.272 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.224
23 11.194 0.364 0.223 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.230 0.228
24 11.171 0.365 0.272 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.223
37 11.176 0.358 0.223 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.227
39 11.174 0.355 0.224 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.229 0.432 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.227
41 11.178 0.364 0.219 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.228 0.431 0.187 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.227
43 11.222 0.411 0.202 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
44 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.234 0.235 0.227
45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
46 11.179 0.321 0.250 1.978 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.214 0.405 0.203 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.005 0.006 0.221 0.227 0.242
48 11.179 0.322 0.249 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.235 0.235 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.162 0.318 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.230 0.231
63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.231 0.226
70 11.182 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.233
71 11.175 0.343 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.180 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 16. Mean atomic displacement = 0.0082
* Maximum dynamic memory allocated = 346 MB
siesta: ==============================
Begin CG move = 41
==============================
outcoor: Atomic coordinates (fractional):
0.48401120 0.44183060 0.38803989 2 1 O
0.48436799 0.90883596 0.38057896 2 2 O
0.98432499 0.16693211 0.38074970 2 3 O
0.98519951 0.64786184 0.38222839 2 4 O
0.65089789 0.16297253 0.38243034 2 5 O
0.65082046 0.64669571 0.38240758 2 6 O
0.81872929 0.44530659 0.38877287 2 7 O
0.81787881 0.91045871 0.38055953 2 8 O
0.15042801 0.44328334 0.38810393 2 9 O
0.15086987 0.91070202 0.38061302 2 10 O
0.31792425 0.16318069 0.38238700 2 11 O
0.31710849 0.64624910 0.38219863 2 12 O
0.65040007 0.31028167 0.36556863 3 13 Zn
0.65184469 0.83796901 0.36983095 3 14 Zn
0.98452754 0.31857540 0.36555874 3 15 Zn
0.98430676 0.83764288 0.36986413 3 16 Zn
0.31830619 0.31021817 0.36553017 3 17 Zn
0.31689969 0.83798590 0.36993063 3 18 Zn
0.48431040 0.07758581 0.37035863 3 19 Zn
0.48436097 0.61520775 0.35963998 3 20 Zn
0.15087327 0.07842741 0.37002051 3 21 Zn
0.15080741 0.60665674 0.35963790 3 22 Zn
0.81792673 0.07832442 0.37000867 3 23 Zn
0.81796877 0.60667704 0.36008059 3 24 Zn
0.65109740 0.33490046 0.32518523 2 25 O
0.65068704 0.82699272 0.32574748 2 26 O
0.98437509 0.33583733 0.32486533 2 27 O
0.98441724 0.82672404 0.32601881 2 28 O
0.31768882 0.33472284 0.32517236 2 29 O
0.31803146 0.82688549 0.32587400 2 30 O
0.48432521 0.08427365 0.32461290 2 31 O
0.48443242 0.58321516 0.32059510 2 32 O
0.15125810 0.08325207 0.32430931 2 33 O
0.15109249 0.58245681 0.32028387 2 34 O
0.81753300 0.08324762 0.32430447 2 35 O
0.81758854 0.58253934 0.32073354 2 36 O
0.81771584 0.41205610 0.30876445 3 37 Zn
0.81787039 0.91378331 0.31115097 3 38 Zn
0.15111002 0.41177236 0.30875775 3 39 Zn
0.15097588 0.91379240 0.31118077 3 40 Zn
0.48432255 0.41213925 0.30894113 3 41 Zn
0.48428631 0.91482610 0.31109186 3 42 Zn
0.65115037 0.16176566 0.30913608 3 43 Zn
0.65138769 0.67175560 0.30688756 3 44 Zn
0.31757802 0.16172103 0.30914806 3 45 Zn
0.31760293 0.67190047 0.30689492 3 46 Zn
0.98440593 0.16154997 0.30923582 3 47 Zn
0.98407052 0.67164691 0.30704618 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31837892 0.50954060 0.40230335 1 133 Al
0.64885137 0.50963275 0.40233365 1 134 Al
0.98583141 0.51378857 0.40342205 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 42
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.5934 D
Electric field for dipole correction = 0.000000 0.000000 0.001546 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8713 -118191.8626 -118191.8820 0.0252 -3.9176
Dipole moment in unit cell = 0.0000 0.0000 -4.6295 D
Electric field for dipole correction = 0.000000 0.000000 0.001280 Ry/Bohr/e
siesta: 2 -118191.8994 -118191.8676 -118191.8869 0.0288 -4.0996
Dipole moment in unit cell = 0.0000 0.0000 -5.2170 D
Electric field for dipole correction = 0.000000 0.000000 0.001442 Ry/Bohr/e
siesta: 3 -118191.8721 -118191.8672 -118191.8866 0.0148 -3.9885
Dipole moment in unit cell = 0.0000 0.0000 -5.3313 D
Electric field for dipole correction = 0.000000 0.000000 0.001474 Ry/Bohr/e
siesta: 4 -118191.8703 -118191.8669 -118191.8863 0.0131 -3.9675
Dipole moment in unit cell = 0.0000 0.0000 -5.4579 D
Electric field for dipole correction = 0.000000 0.000000 0.001509 Ry/Bohr/e
siesta: 5 -118191.8696 -118191.8667 -118191.8860 0.0027 -3.9454
Dipole moment in unit cell = 0.0000 0.0000 -5.4164 D
Electric field for dipole correction = 0.000000 0.000000 0.001497 Ry/Bohr/e
siesta: 6 -118191.8693 -118191.8679 -118191.8872 0.0009 -3.9497
Dipole moment in unit cell = 0.0000 0.0000 -5.4114 D
Electric field for dipole correction = 0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 7 -118191.8693 -118191.8679 -118191.8873 0.0007 -3.9506
Dipole moment in unit cell = 0.0000 0.0000 -5.4236 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: 8 -118191.8690 -118191.8682 -118191.8876 0.0004 -3.9501
Dipole moment in unit cell = 0.0000 0.0000 -5.4206 D
Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8684
siesta: Atomic forces (eV/Ang):
1 -0.002636 -0.007664 0.015000
2 0.021764 0.063549 -0.025441
3 -0.005889 -0.077415 -0.027410
4 -0.014504 -0.013993 -0.050005
5 0.026331 -0.116230 0.007966
6 0.019388 -0.001128 -0.046850
7 -0.005380 0.010982 -0.007791
8 0.021161 0.067658 0.006585
9 -0.000746 0.009149 -0.000843
10 -0.054385 0.046941 -0.009069
11 -0.025021 -0.176154 0.039307
12 0.001846 0.002119 -0.034448
13 0.034946 0.130677 -0.135195
14 -0.085207 0.043696 -0.016951
15 -0.000084 0.018590 0.014928
16 0.048469 0.057260 0.015661
17 -0.046304 0.191013 -0.129709
18 0.054096 0.026313 -0.049046
19 0.010117 -0.030804 -0.046392
20 -0.005878 -0.001792 -0.034992
21 -0.028274 -0.001759 -0.017856
22 0.009516 0.008556 -0.026766
23 0.026560 0.006334 -0.017657
24 -0.010208 0.007098 -0.038859
25 0.001735 -0.003855 0.018807
26 0.000927 0.002117 0.023898
27 -0.008561 -0.049845 0.008681
28 -0.000657 0.007839 -0.077161
29 0.003657 0.006898 -0.000182
30 -0.000821 0.007610 -0.004532
31 0.012032 -0.023485 -0.014634
32 0.001861 0.009934 -0.008376
33 0.005679 -0.011119 0.013199
34 0.006568 0.036439 0.052636
35 -0.014930 -0.009388 0.011216
36 -0.010903 0.026849 -0.006570
37 -0.031314 0.006879 -0.002560
38 -0.007646 0.018595 -0.006915
39 0.025685 0.024045 -0.026155
40 0.005213 0.010144 -0.013000
41 0.006399 0.023290 -0.032470
42 0.008437 -0.012664 0.041094
43 -0.017531 -0.011000 -0.025916
44 -0.028640 0.010966 0.014943
45 0.021022 -0.001919 -0.037472
46 0.027937 0.003531 0.017491
47 -0.007915 0.066990 0.037680
48 0.011477 0.042939 0.012088
49 -0.015385 -0.000933 0.403931
50 -0.001691 -0.136772 0.825330
51 0.011328 -0.016419 0.386530
52 0.001130 -0.131605 0.834932
53 0.004490 -0.010504 0.483943
54 0.001864 -0.117463 0.830808
55 -0.007699 0.178035 0.736279
56 0.006338 -0.047463 0.058946
57 -0.005202 0.174503 0.661618
58 -0.014380 -0.054233 0.002474
59 0.006086 0.176166 0.729277
60 0.004696 -0.043520 0.003151
61 -0.005843 -0.050020 0.046578
62 -0.002904 0.024235 -0.165330
63 0.003023 -0.041371 0.027252
64 -0.004105 0.027314 -0.162265
65 0.011518 -0.053867 0.046943
66 0.014130 0.023683 -0.147924
67 -0.005738 -0.197903 -0.294982
68 -0.010335 0.213100 -0.184038
69 0.009414 -0.207186 -0.280151
70 0.003902 0.220380 -0.180833
71 -0.000010 -0.199114 -0.295991
72 0.009234 0.226402 -0.185750
73 -0.000247 0.020772 -0.008586
74 -0.001712 -0.008351 0.107484
75 0.002377 0.020158 -0.003181
76 0.005281 -0.007852 0.112345
77 0.002301 0.020448 -0.010280
78 0.001300 -0.009927 0.101034
79 0.001882 0.045122 0.102630
80 0.002565 -0.041219 0.044492
81 -0.000918 0.045121 0.099848
82 -0.000553 -0.041631 0.040816
83 0.001737 0.044110 0.107336
84 -0.000510 -0.044115 0.052771
85 0.000892 -0.005094 0.068006
86 0.002047 0.084768 0.024264
87 -0.003118 0.000523 0.073583
88 -0.004769 0.083302 0.028544
89 0.000109 -0.006972 0.073200
90 -0.000249 0.082984 0.028338
91 0.000749 -0.031176 -0.161363
92 -0.001202 -0.009458 -0.119023
93 0.001369 -0.032769 -0.168099
94 0.002606 -0.010502 -0.119351
95 -0.003049 -0.034397 -0.170706
96 -0.001948 -0.004706 -0.118062
97 0.000471 0.033406 0.163585
98 0.001284 0.009316 0.180100
99 -0.000343 0.034293 0.164344
100 -0.000029 0.009847 0.179833
101 0.000404 0.033126 0.164573
102 0.000375 0.009461 0.181114
103 0.001902 -0.015096 0.041075
104 0.001804 -0.023599 0.017965
105 -0.000895 -0.014912 0.039227
106 -0.000590 -0.023132 0.015898
107 -0.000597 -0.014003 0.040082
108 -0.000076 -0.022425 0.019002
109 -0.000326 -0.172253 -0.168413
110 -0.000101 -0.163037 -0.182859
111 0.000096 -0.171444 -0.168486
112 -0.000218 -0.162429 -0.182198
113 -0.000850 -0.170754 -0.169358
114 -0.000603 -0.163048 -0.182770
115 -0.000161 0.057109 -0.209241
116 -0.000923 0.080283 -0.203659
117 -0.000481 0.056805 -0.208237
118 -0.000738 0.078642 -0.204968
119 0.000337 0.054573 -0.209798
120 -0.000203 0.079886 -0.203391
121 -0.000035 0.070722 -0.342269
122 -0.000131 0.062300 -0.337478
123 -0.000016 0.071674 -0.336670
124 0.000201 0.063190 -0.334180
125 -0.000048 0.070126 -0.350200
126 0.000155 0.060994 -0.348888
127 -0.000016 -0.029402 -0.205340
128 0.000026 -0.030830 -0.207469
129 0.000034 -0.030243 -0.210275
130 -0.000054 -0.031283 -0.209679
131 -0.000004 -0.028288 -0.197039
132 -0.000038 -0.029222 -0.195873
133 -0.035230 0.022509 0.027055
134 0.045645 0.006876 0.016860
135 0.006549 -0.007819 0.024751
----------------------------------------
Tot 0.036764 0.221293 -0.546549
----------------------------------------
Max 0.834932
Res 0.134266 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.191013 constrained
Stress-tensor-Voigt (kbar): -17.69 -17.07 -8.10 0.00 -0.63 -0.00
(Free)E + p*V (eV/cell) -118144.6242
Target enthalpy (eV/cell) -118191.8877
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.327 0.915 0.020 0.212 0.334 0.215 0.070 0.038 0.094
0.097 0.064 0.088 0.091 0.090
134 2.320 0.908 0.020 0.213 0.327 0.214 0.070 0.038 0.095
0.099 0.064 0.089 0.092 0.091
135 2.343 0.946 0.019 0.211 0.345 0.222 0.066 0.036 0.086
0.092 0.061 0.089 0.085 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.669 1.812 -0.016 1.771 1.710 1.603 -0.094 -0.078 -0.060
0.005 0.005 0.003 0.003 0.005
2 6.793 1.844 -0.031 1.675 1.907 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.771 1.854 -0.032 1.614 1.892 1.701 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.773 1.833 -0.032 1.794 1.700 1.736 -0.115 -0.084 -0.092
0.008 0.008 0.005 0.004 0.006
5 6.764 1.863 -0.034 1.613 1.870 1.704 -0.063 -0.134 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.795 1.702 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.666 1.814 -0.017 1.775 1.701 1.605 -0.095 -0.078 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.796 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.670 1.817 -0.019 1.775 1.706 1.607 -0.096 -0.079 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.796 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.766 1.862 -0.034 1.615 1.870 1.704 -0.063 -0.134 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.774 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.798 1.861 -0.043 1.802 1.692 1.759 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.791 1.860 -0.040 1.742 1.740 1.760 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.801 1.861 -0.044 1.802 1.699 1.755 -0.111 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.792 1.860 -0.040 1.744 1.740 1.760 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.800 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.040 1.742 1.740 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.787 1.861 -0.040 1.738 1.760 1.734 -0.098 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.822 1.862 -0.047 1.773 1.720 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.007 0.007
33 6.790 1.861 -0.040 1.736 1.765 1.734 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.823 1.862 -0.047 1.776 1.719 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.789 1.861 -0.040 1.736 1.765 1.734 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.822 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.809 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.810 1.855 -0.041 1.761 1.752 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.856 -0.045 1.777 1.758 1.775 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -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 1.761 -0.096 -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 11.287 0.459 0.258 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.243 0.193
14 11.211 0.365 0.240 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.239 0.263
15 11.283 0.460 0.246 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.244 0.194
16 11.205 0.364 0.237 1.969 1.984 1.974 1.978 1.973 0.005
0.002 0.008 0.006 0.006 0.200 0.238 0.260
17 11.282 0.452 0.259 1.982 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.237 0.243 0.194
18 11.210 0.365 0.239 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.239 0.262
19 11.197 0.364 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.238 0.230 0.228
20 11.171 0.356 0.279 1.979 1.978 1.964 1.974 1.976 0.003
0.007 0.008 0.009 0.005 0.188 0.219 0.227
21 11.195 0.365 0.222 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.230 0.228
22 11.174 0.369 0.271 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
23 11.194 0.366 0.222 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.229 0.228
24 11.173 0.369 0.270 1.978 1.978 1.964 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.223
37 11.174 0.355 0.224 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.229 0.432 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
39 11.172 0.352 0.226 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.229 0.433 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
41 11.176 0.362 0.220 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.230 0.435 0.185 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
43 11.221 0.410 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.242
44 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.222 0.229 0.242
46 11.179 0.321 0.250 1.977 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.217 0.410 0.201 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.228 0.242
48 11.179 0.322 0.249 1.977 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.182 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.181 0.348 0.227 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.321 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 347 MB
siesta: ==============================
Begin CG move = 42
==============================
outcoor: Atomic coordinates (fractional):
0.48401998 0.44172692 0.38799995 2 1 O
0.48442272 0.90853227 0.38054982 2 2 O
0.98433554 0.16687389 0.38074550 2 3 O
0.98517287 0.64779833 0.38223207 2 4 O
0.65091127 0.16264634 0.38240749 2 5 O
0.65083211 0.64672059 0.38243802 2 6 O
0.81869321 0.44531348 0.38876574 2 7 O
0.81776157 0.91044732 0.38051017 2 8 O
0.15040773 0.44335326 0.38808885 2 9 O
0.15092006 0.91067865 0.38056403 2 10 O
0.31788574 0.16291133 0.38237864 2 11 O
0.31710554 0.64626658 0.38223997 2 12 O
0.65049415 0.31034799 0.36557259 3 13 Zn
0.65173422 0.83798928 0.36970973 3 14 Zn
0.98453014 0.31863157 0.36556338 3 15 Zn
0.98434589 0.83760311 0.36993127 3 16 Zn
0.31820341 0.31038985 0.36551483 3 17 Zn
0.31699365 0.83795823 0.36985020 3 18 Zn
0.48428077 0.07733857 0.37039725 3 19 Zn
0.48434641 0.61524656 0.35966114 3 20 Zn
0.15075403 0.07841840 0.37001389 3 21 Zn
0.15089008 0.60678714 0.35965067 3 22 Zn
0.81808636 0.07832292 0.37000296 3 23 Zn
0.81788423 0.60675967 0.36011863 3 24 Zn
0.65113495 0.33490405 0.32523176 2 25 O
0.65063847 0.82691448 0.32570072 2 26 O
0.98435132 0.33546109 0.32485320 2 27 O
0.98441679 0.82662911 0.32600734 2 28 O
0.31765784 0.33470492 0.32518536 2 29 O
0.31807521 0.82684411 0.32582676 2 30 O
0.48434353 0.08417177 0.32459524 2 31 O
0.48443404 0.58318074 0.32064348 2 32 O
0.15124312 0.08325860 0.32428234 2 33 O
0.15109801 0.58247435 0.32033269 2 34 O
0.81753819 0.08324663 0.32427797 2 35 O
0.81758712 0.58253662 0.32078144 2 36 O
0.81767556 0.41205707 0.30878229 3 37 Zn
0.81793254 0.91381439 0.31114304 3 38 Zn
0.15111849 0.41178695 0.30875572 3 39 Zn
0.15092160 0.91382735 0.31116689 3 40 Zn
0.48436533 0.41218537 0.30895544 3 41 Zn
0.48427786 0.91488316 0.31106941 3 42 Zn
0.65112193 0.16176046 0.30913053 3 43 Zn
0.65133675 0.67169138 0.30688212 3 44 Zn
0.31761603 0.16170957 0.30912524 3 45 Zn
0.31765603 0.67183911 0.30688829 3 46 Zn
0.98439263 0.16156163 0.30924957 3 47 Zn
0.98408073 0.67173461 0.30706153 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31845809 0.50955279 0.40231812 1 133 Al
0.64879890 0.50968075 0.40236497 1 134 Al
0.98580418 0.51384330 0.40344276 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.3605 D
Electric field for dipole correction = 0.000000 0.000000 0.001482 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8711 -118191.8709 -118191.8903 0.0173 -3.9653
Dipole moment in unit cell = 0.0000 0.0000 -5.6839 D
Electric field for dipole correction = 0.000000 0.000000 0.001571 Ry/Bohr/e
siesta: 2 -118191.8708 -118191.8673 -118191.8867 0.0104 -3.9037
Dipole moment in unit cell = 0.0000 0.0000 -5.4714 D
Electric field for dipole correction = 0.000000 0.000000 0.001512 Ry/Bohr/e
siesta: 3 -118191.8700 -118191.8700 -118191.8893 0.0111 -3.9441
Dipole moment in unit cell = 0.0000 0.0000 -5.4439 D
Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e
siesta: 4 -118191.8702 -118191.8701 -118191.8894 0.0038 -3.9488
Dipole moment in unit cell = 0.0000 0.0000 -5.4077 D
Electric field for dipole correction = 0.000000 0.000000 0.001495 Ry/Bohr/e
siesta: 5 -118191.8705 -118191.8703 -118191.8897 0.0019 -3.9555
Dipole moment in unit cell = 0.0000 0.0000 -5.4217 D
Electric field for dipole correction = 0.000000 0.000000 0.001499 Ry/Bohr/e
siesta: 6 -118191.8704 -118191.8702 -118191.8896 0.0003 -3.9540
Dipole moment in unit cell = 0.0000 0.0000 -5.4213 D
Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8703
siesta: Atomic forces (eV/Ang):
1 -0.001832 -0.000203 0.018639
2 0.008021 0.074811 -0.009318
3 -0.004749 -0.055314 -0.026401
4 -0.008579 -0.005474 -0.046902
5 0.024895 -0.056249 -0.010832
6 0.009136 -0.001957 -0.045894
7 -0.003589 0.005805 -0.001866
8 0.020177 0.054541 0.008653
9 0.004741 0.005575 0.005302
10 -0.034605 0.040412 -0.003261
11 -0.022686 -0.100137 0.007592
12 0.006008 0.005374 -0.039763
13 0.024844 0.065119 -0.088784
14 -0.042843 0.027585 0.024888
15 0.000530 0.005352 0.019512
16 0.029962 0.063719 -0.021835
17 -0.034911 0.092125 -0.073035
18 0.021210 0.029576 -0.020159
19 0.008211 0.001786 -0.046299
20 -0.003864 -0.006396 -0.022901
21 -0.010097 -0.001248 -0.024593
22 -0.003071 -0.007282 -0.013112
23 0.006212 0.001880 -0.023893
24 -0.001017 -0.001423 -0.034857
25 -0.005095 -0.001597 -0.006572
26 0.005987 0.012649 0.024593
27 -0.003841 -0.014404 0.004816
28 0.001037 0.028690 -0.061137
29 0.009141 0.011147 -0.018422
30 -0.007139 0.012674 0.001792
31 0.008018 -0.013160 -0.013008
32 0.000770 0.008070 -0.025079
33 0.014799 -0.012932 0.018780
34 0.006564 0.028659 0.025736
35 -0.021619 -0.011645 0.016912
36 -0.009702 0.023985 -0.018722
37 -0.018920 0.009559 -0.030777
38 -0.012702 0.012517 -0.000859
39 0.009856 0.020309 -0.016680
40 0.006379 0.005457 -0.006503
41 0.000928 0.009810 -0.030185
42 0.001859 -0.016796 0.041780
43 -0.015570 -0.011011 -0.018994
44 -0.018470 0.004793 0.014385
45 0.017429 -0.005628 -0.021346
46 0.013779 0.011794 0.018804
47 -0.006101 0.052872 0.020493
48 0.007091 0.002367 -0.007225
49 -0.016586 0.000339 0.411989
50 -0.002275 -0.138026 0.821574
51 0.012437 -0.014522 0.389117
52 0.001956 -0.132687 0.830269
53 0.004506 -0.009409 0.492071
54 0.001618 -0.118189 0.824036
55 -0.009212 0.180290 0.734461
56 0.005229 -0.049865 0.058387
57 -0.004858 0.175499 0.656863
58 -0.013923 -0.057166 0.008710
59 0.007380 0.178258 0.724465
60 0.005347 -0.046199 0.002363
61 -0.002930 -0.049324 0.048269
62 -0.001297 0.024096 -0.164766
63 0.003776 -0.042023 0.026657
64 -0.003775 0.027531 -0.164659
65 0.007842 -0.053282 0.048089
66 0.012207 0.024634 -0.148477
67 -0.005947 -0.198631 -0.295666
68 -0.010809 0.214771 -0.183989
69 0.008199 -0.211048 -0.278735
70 0.003562 0.220928 -0.180315
71 0.001421 -0.200074 -0.296134
72 0.010035 0.228019 -0.185421
73 -0.000696 0.020782 -0.009635
74 -0.001987 -0.008527 0.107740
75 0.002256 0.020495 -0.003142
76 0.005217 -0.008203 0.113218
77 0.002917 0.020448 -0.011110
78 0.001650 -0.010220 0.101564
79 0.002193 0.045501 0.103492
80 0.002699 -0.041755 0.044631
81 -0.000752 0.046016 0.099434
82 -0.000472 -0.041891 0.040365
83 0.001323 0.044536 0.107729
84 -0.000715 -0.044627 0.052791
85 0.000801 -0.005349 0.068849
86 0.001943 0.085087 0.024293
87 -0.003402 0.000021 0.073485
88 -0.004933 0.083525 0.028145
89 0.000482 -0.007334 0.073271
90 0.000014 0.083205 0.028027
91 0.000345 -0.031285 -0.161602
92 -0.001444 -0.009184 -0.118764
93 0.001607 -0.032865 -0.168163
94 0.002789 -0.010177 -0.119023
95 -0.002881 -0.034531 -0.171124
96 -0.001889 -0.004599 -0.117945
97 0.000559 0.033529 0.163598
98 0.001318 0.009257 0.180205
99 -0.000320 0.034350 0.164184
100 0.000001 0.009758 0.179826
101 0.000310 0.033207 0.164504
102 0.000293 0.009395 0.181186
103 0.001862 -0.015045 0.041067
104 0.001751 -0.023666 0.017887
105 -0.000937 -0.014865 0.039383
106 -0.000613 -0.023170 0.015965
107 -0.000501 -0.013931 0.040147
108 -0.000018 -0.022484 0.018958
109 -0.000300 -0.172254 -0.168382
110 -0.000079 -0.163016 -0.182920
111 0.000026 -0.171472 -0.168404
112 -0.000272 -0.162428 -0.182217
113 -0.000804 -0.170785 -0.169251
114 -0.000565 -0.163067 -0.182768
115 -0.000182 0.057030 -0.209201
116 -0.000940 0.080363 -0.203599
117 -0.000425 0.056731 -0.208245
118 -0.000685 0.078722 -0.204969
119 0.000301 0.054508 -0.209852
120 -0.000246 0.079970 -0.203403
121 -0.000041 0.070719 -0.342448
122 -0.000137 0.062261 -0.337650
123 -0.000026 0.071664 -0.336867
124 0.000192 0.063138 -0.334355
125 -0.000022 0.070110 -0.350386
126 0.000182 0.060939 -0.349062
127 -0.000016 -0.029368 -0.205125
128 0.000025 -0.030802 -0.207252
129 0.000033 -0.030212 -0.210061
130 -0.000054 -0.031257 -0.209463
131 -0.000004 -0.028257 -0.196824
132 -0.000037 -0.029196 -0.195656
133 -0.037443 0.012587 0.024854
134 0.043895 -0.000888 0.010961
135 0.007778 -0.016883 0.019619
----------------------------------------
Tot 0.011404 0.154329 -0.496864
----------------------------------------
Max 0.830269
Res 0.132889 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.100137 constrained
Stress-tensor-Voigt (kbar): -17.68 -17.04 -8.10 0.01 -0.69 -0.01
(Free)E + p*V (eV/cell) -118144.6600
Target enthalpy (eV/cell) -118191.8896
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.327 0.915 0.020 0.212 0.334 0.215 0.070 0.038 0.094
0.097 0.064 0.088 0.091 0.089
134 2.321 0.909 0.020 0.213 0.328 0.214 0.070 0.038 0.095
0.098 0.064 0.089 0.092 0.091
135 2.343 0.946 0.019 0.211 0.345 0.222 0.066 0.036 0.085
0.092 0.061 0.089 0.085 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.669 1.813 -0.017 1.771 1.710 1.602 -0.094 -0.078 -0.060
0.005 0.005 0.003 0.003 0.005
2 6.793 1.844 -0.031 1.675 1.906 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.771 1.854 -0.032 1.614 1.892 1.701 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.773 1.833 -0.032 1.795 1.700 1.737 -0.115 -0.084 -0.092
0.008 0.008 0.005 0.004 0.006
5 6.764 1.863 -0.034 1.613 1.871 1.703 -0.063 -0.134 -0.086
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.795 1.702 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.666 1.814 -0.017 1.775 1.702 1.604 -0.095 -0.078 -0.060
0.005 0.005 0.003 0.003 0.005
8 6.796 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.670 1.817 -0.019 1.775 1.706 1.606 -0.097 -0.080 -0.061
0.006 0.005 0.003 0.003 0.005
10 6.796 1.844 -0.031 1.675 1.907 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.765 1.862 -0.034 1.615 1.871 1.703 -0.063 -0.134 -0.086
0.005 0.006 0.005 0.007 0.007
12 6.774 1.832 -0.031 1.796 1.703 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.798 1.861 -0.043 1.802 1.691 1.759 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.791 1.860 -0.040 1.743 1.740 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.801 1.861 -0.044 1.802 1.699 1.756 -0.111 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.792 1.860 -0.040 1.743 1.740 1.760 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.800 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.040 1.742 1.740 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.787 1.861 -0.040 1.737 1.760 1.734 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.822 1.862 -0.047 1.773 1.720 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.007 0.007
33 6.790 1.861 -0.040 1.736 1.765 1.734 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.823 1.862 -0.047 1.776 1.719 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.790 1.861 -0.040 1.736 1.765 1.734 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.821 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
49 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.827 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.810 1.855 -0.041 1.761 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.856 -0.045 1.777 1.758 1.775 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.286 0.459 0.257 1.982 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.237 0.243 0.193
14 11.210 0.364 0.240 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.240 0.263
15 11.283 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.244 0.194
16 11.205 0.364 0.236 1.969 1.984 1.974 1.979 1.973 0.005
0.002 0.007 0.006 0.006 0.200 0.238 0.260
17 11.282 0.453 0.258 1.982 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.237 0.243 0.194
18 11.210 0.365 0.240 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.239 0.263
19 11.197 0.364 0.225 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.238 0.230 0.228
20 11.171 0.355 0.280 1.979 1.978 1.964 1.974 1.976 0.003
0.007 0.008 0.009 0.005 0.189 0.219 0.227
21 11.195 0.365 0.223 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.230 0.228
22 11.173 0.369 0.271 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.224
23 11.194 0.365 0.223 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.229 0.228
24 11.172 0.368 0.271 1.978 1.978 1.964 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.192 0.216 0.223
37 11.175 0.356 0.224 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.229 0.432 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
39 11.173 0.353 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.229 0.433 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
41 11.177 0.363 0.220 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.229 0.434 0.186 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.227
43 11.222 0.411 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.242
44 11.180 0.324 0.248 1.978 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.005 0.005 0.234 0.236 0.227
45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.222 0.229 0.242
46 11.179 0.321 0.250 1.977 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.216 0.408 0.201 1.976 1.980 1.976 1.979 1.977 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.242
48 11.179 0.322 0.249 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.182 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.181 0.348 0.228 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.321 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 17. Mean atomic displacement = 0.0057
* Maximum dynamic memory allocated = 348 MB
siesta: ==============================
Begin CG move = 43
==============================
outcoor: Atomic coordinates (fractional):
0.48399178 0.44188311 0.38809118 2 1 O
0.48440457 0.90951939 0.38057886 2 2 O
0.98428098 0.16657391 0.38070866 2 3 O
0.98514380 0.64785643 0.38214967 2 4 O
0.65109282 0.16274717 0.38242449 2 5 O
0.65088849 0.64666902 0.38231659 2 6 O
0.81871895 0.44534378 0.38877353 2 7 O
0.81810343 0.91084770 0.38059937 2 8 O
0.15047701 0.44328613 0.38812046 2 9 O
0.15056312 0.91099801 0.38063317 2 10 O
0.31776031 0.16261751 0.38240378 2 11 O
0.31715875 0.64627775 0.38211201 2 12 O
0.65055260 0.31070453 0.36542119 3 13 Zn
0.65155471 0.83815221 0.36993477 3 14 Zn
0.98453049 0.31858378 0.36558828 3 15 Zn
0.98452939 0.83811109 0.36979345 3 16 Zn
0.31807654 0.31077589 0.36541857 3 17 Zn
0.31702281 0.83820801 0.36993946 3 18 Zn
0.48439241 0.07772697 0.37026273 3 19 Zn
0.48433721 0.61514263 0.35959148 3 20 Zn
0.15085342 0.07842333 0.36998369 3 21 Zn
0.15073950 0.60653776 0.35960979 3 22 Zn
0.81789406 0.07833840 0.36997252 3 23 Zn
0.81800451 0.60662405 0.36000373 3 24 Zn
0.65103654 0.33488737 0.32515026 2 25 O
0.65076086 0.82712227 0.32581207 2 26 O
0.98435630 0.33593190 0.32487952 2 27 O
0.98442588 0.82697493 0.32592466 2 28 O
0.31777908 0.33481045 0.32513543 2 29 O
0.31795080 0.82699604 0.32590151 2 30 O
0.48438071 0.08423423 0.32460079 2 31 O
0.48443783 0.58328975 0.32052887 2 32 O
0.15138592 0.08315784 0.32435408 2 33 O
0.15114286 0.58264896 0.32030062 2 34 O
0.81735497 0.08316635 0.32434595 2 35 O
0.81751058 0.58270921 0.32067797 2 36 O
0.81758334 0.41212273 0.30870478 3 37 Zn
0.81773504 0.91385505 0.31115370 3 38 Zn
0.15118554 0.41190741 0.30873149 3 39 Zn
0.15105586 0.91381255 0.31117734 3 40 Zn
0.48430781 0.41218415 0.30888426 3 41 Zn
0.48430578 0.91467845 0.31117196 3 42 Zn
0.65103888 0.16169103 0.30910787 3 43 Zn
0.65126441 0.67182267 0.30691394 3 44 Zn
0.31769959 0.16168746 0.30912497 3 45 Zn
0.31768705 0.67201523 0.30692916 3 46 Zn
0.98436337 0.16191525 0.30926222 3 47 Zn
0.98412271 0.67161791 0.30702636 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31803406 0.50962267 0.40233636 1 133 Al
0.64923465 0.50960154 0.40233530 1 134 Al
0.98590866 0.51364152 0.40344339 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.3945 D
Electric field for dipole correction = 0.000000 0.000000 0.001491 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8749 -118191.8716 -118191.8909 0.0179 -3.9725
Dipole moment in unit cell = 0.0000 0.0000 -5.6200 D
Electric field for dipole correction = 0.000000 0.000000 0.001553 Ry/Bohr/e
siesta: 2 -118191.8775 -118191.8690 -118191.8884 0.0195 -3.9081
Dipole moment in unit cell = 0.0000 0.0000 -5.5292 D
Electric field for dipole correction = 0.000000 0.000000 0.001528 Ry/Bohr/e
siesta: 3 -118191.8733 -118191.8708 -118191.8902 0.0097 -3.9341
Dipole moment in unit cell = 0.0000 0.0000 -5.4656 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 4 -118191.8730 -118191.8716 -118191.8910 0.0029 -3.9496
Dipole moment in unit cell = 0.0000 0.0000 -5.4651 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 5 -118191.8731 -118191.8717 -118191.8911 0.0028 -3.9497
Dipole moment in unit cell = 0.0000 0.0000 -5.4269 D
Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e
siesta: 6 -118191.8732 -118191.8724 -118191.8918 0.0009 -3.9597
Dipole moment in unit cell = 0.0000 0.0000 -5.4435 D
Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e
siesta: 7 -118191.8730 -118191.8726 -118191.8919 0.0002 -3.9563
Dipole moment in unit cell = 0.0000 0.0000 -5.4450 D
Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8726
siesta: Atomic forces (eV/Ang):
1 -0.004517 0.007570 0.022843
2 -0.018412 -0.006460 -0.013919
3 0.000521 0.002078 -0.034369
4 -0.014745 -0.053594 -0.018394
5 -0.001087 0.061874 -0.063063
6 0.014072 -0.015794 -0.020832
7 0.012430 -0.004730 -0.014541
8 -0.031770 -0.020006 -0.012665
9 -0.006768 -0.005200 -0.014600
10 0.056782 -0.007794 -0.005327
11 0.000585 0.080593 -0.069764
12 -0.005988 -0.014643 -0.006854
13 0.016743 -0.097324 0.047019
14 0.027166 0.034856 -0.041523
15 -0.003503 -0.035166 0.020909
16 -0.037565 -0.035354 0.030401
17 -0.017487 -0.118091 0.064178
18 0.005563 0.025722 -0.025094
19 0.000775 0.028448 -0.039336
20 -0.000051 -0.002760 -0.004751
21 -0.022509 0.013877 -0.015792
22 0.009741 0.040797 0.013512
23 0.021053 0.015074 -0.014454
24 0.004122 0.026169 -0.029840
25 0.004790 0.012215 -0.032729
26 -0.008990 -0.024417 0.017726
27 -0.009251 -0.029681 0.004351
28 -0.002728 -0.020892 -0.056909
29 -0.005953 0.010108 -0.032588
30 0.008780 -0.005477 0.000707
31 0.001912 -0.018590 -0.026014
32 -0.001408 -0.006386 0.005685
33 -0.014068 0.020526 -0.026253
34 0.006684 0.011865 0.013290
35 0.010879 0.022694 -0.025202
36 -0.002508 0.001780 -0.023961
37 0.005099 -0.001989 0.016949
38 0.007754 0.017844 -0.012180
39 -0.001547 0.005932 -0.018655
40 -0.008871 0.022833 -0.023398
41 0.012036 0.020804 -0.023785
42 0.015418 0.004926 0.004192
43 0.006914 -0.010573 -0.017069
44 -0.012336 0.030733 -0.002954
45 -0.005564 -0.011731 -0.022013
46 0.000206 -0.008932 -0.010314
47 0.001786 -0.025695 0.048308
48 0.005442 0.079397 0.030809
49 -0.015528 -0.002131 0.387065
50 -0.004482 -0.134716 0.819497
51 0.010883 -0.015808 0.382446
52 0.003987 -0.130187 0.828628
53 0.005098 -0.012716 0.466373
54 0.001684 -0.117582 0.841419
55 -0.008345 0.183326 0.731510
56 0.006404 -0.049762 0.067170
57 -0.005544 0.180465 0.667694
58 -0.013058 -0.060074 -0.009672
59 0.007085 0.181060 0.726624
60 0.003192 -0.046218 0.017997
61 -0.003798 -0.055260 0.047816
62 -0.004931 0.032311 -0.165940
63 0.002937 -0.049564 0.027565
64 -0.003887 0.035173 -0.162310
65 0.009523 -0.058569 0.048694
66 0.015987 0.030152 -0.149794
67 -0.006359 -0.200554 -0.299792
68 -0.008350 0.215304 -0.181604
69 0.010606 -0.211643 -0.284710
70 0.003429 0.223453 -0.176447
71 -0.000693 -0.202380 -0.302026
72 0.007666 0.228187 -0.182832
73 -0.000323 0.022279 -0.008824
74 -0.001450 -0.010102 0.108062
75 0.002388 0.021911 -0.003286
76 0.005217 -0.009686 0.112396
77 0.002411 0.021862 -0.010356
78 0.001142 -0.011456 0.101302
79 0.001886 0.045441 0.104898
80 0.002332 -0.041484 0.042043
81 -0.001018 0.045936 0.101810
82 -0.000498 -0.042003 0.039490
83 0.001843 0.044472 0.109808
84 -0.000296 -0.044349 0.050051
85 0.000851 -0.006291 0.067849
86 0.002134 0.085855 0.024334
87 -0.003103 -0.000755 0.073066
88 -0.004649 0.084660 0.029018
89 0.000140 -0.008337 0.072667
90 -0.000465 0.084483 0.028911
91 0.000680 -0.030339 -0.162334
92 -0.000859 -0.010289 -0.118219
93 0.001490 -0.032010 -0.169223
94 0.002192 -0.011318 -0.118474
95 -0.003108 -0.033376 -0.171705
96 -0.001874 -0.005736 -0.116934
97 0.000461 0.033763 0.163792
98 0.001281 0.008908 0.179846
99 -0.000342 0.034651 0.164497
100 -0.000032 0.009504 0.179774
101 0.000408 0.033503 0.164769
102 0.000398 0.009044 0.180872
103 0.001895 -0.015290 0.041499
104 0.001872 -0.023354 0.017564
105 -0.000893 -0.015157 0.039638
106 -0.000588 -0.022854 0.015410
107 -0.000592 -0.014196 0.040452
108 -0.000135 -0.022169 0.018653
109 -0.000324 -0.172686 -0.168393
110 -0.000108 -0.162691 -0.182793
111 0.000091 -0.171818 -0.168460
112 -0.000161 -0.162111 -0.182163
113 -0.000849 -0.171147 -0.169318
114 -0.000656 -0.162718 -0.182758
115 -0.000153 0.056966 -0.209358
116 -0.000932 0.080500 -0.203525
117 -0.000497 0.056661 -0.208376
118 -0.000770 0.078840 -0.204745
119 0.000340 0.054434 -0.209934
120 -0.000166 0.080071 -0.203174
121 -0.000035 0.070751 -0.342543
122 -0.000120 0.062150 -0.337827
123 -0.000029 0.071703 -0.336946
124 0.000214 0.063049 -0.334510
125 -0.000042 0.070156 -0.350484
126 0.000142 0.060851 -0.349214
127 -0.000016 -0.029352 -0.204947
128 0.000027 -0.030778 -0.207087
129 0.000034 -0.030192 -0.209882
130 -0.000052 -0.031230 -0.209296
131 -0.000004 -0.028238 -0.196646
132 -0.000040 -0.029168 -0.195488
133 0.006212 0.045570 0.005736
134 0.006599 0.029392 -0.007365
135 -0.004611 0.053726 -0.002392
----------------------------------------
Tot 0.048018 -0.091884 -0.491667
----------------------------------------
Max 0.841419
Res 0.132984 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.118091 constrained
Stress-tensor-Voigt (kbar): -17.70 -16.89 -8.15 0.00 -0.74 0.00
(Free)E + p*V (eV/cell) -118144.7471
Target enthalpy (eV/cell) -118191.8919
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.327 0.916 0.020 0.213 0.334 0.215 0.069 0.038 0.094
0.097 0.063 0.088 0.091 0.089
134 2.319 0.908 0.020 0.213 0.327 0.214 0.070 0.038 0.095
0.098 0.064 0.089 0.092 0.091
135 2.345 0.948 0.019 0.212 0.346 0.221 0.066 0.036 0.085
0.092 0.061 0.089 0.085 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.667 1.812 -0.016 1.771 1.709 1.601 -0.093 -0.078 -0.059
0.005 0.005 0.003 0.003 0.005
2 6.794 1.844 -0.031 1.675 1.907 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.770 1.854 -0.032 1.614 1.892 1.701 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.771 1.833 -0.031 1.793 1.698 1.736 -0.114 -0.083 -0.091
0.008 0.008 0.005 0.004 0.006
5 6.762 1.863 -0.034 1.613 1.869 1.703 -0.064 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.794 1.702 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.667 1.814 -0.017 1.775 1.701 1.605 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.795 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.672 1.817 -0.019 1.775 1.707 1.608 -0.097 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.796 1.845 -0.031 1.676 1.906 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.763 1.863 -0.034 1.615 1.869 1.702 -0.064 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
12 6.773 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.044 1.802 1.691 1.760 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.791 1.860 -0.040 1.743 1.740 1.760 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.801 1.861 -0.044 1.802 1.699 1.755 -0.111 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.792 1.860 -0.041 1.744 1.741 1.760 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.800 1.861 -0.044 1.802 1.693 1.760 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.040 1.743 1.740 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.861 -0.040 1.738 1.760 1.735 -0.098 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.822 1.863 -0.047 1.773 1.721 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.789 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.824 1.862 -0.047 1.777 1.719 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.789 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.822 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.809 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.045 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.288 0.462 0.256 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.242 0.193
14 11.211 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.239 0.263
15 11.284 0.461 0.245 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.244 0.194
16 11.206 0.364 0.237 1.969 1.984 1.974 1.978 1.973 0.005
0.002 0.008 0.006 0.006 0.200 0.238 0.261
17 11.285 0.458 0.256 1.982 1.965 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.242 0.193
18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.973 0.005
0.002 0.008 0.007 0.006 0.199 0.239 0.262
19 11.197 0.362 0.225 1.976 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.238 0.230 0.229
20 11.171 0.357 0.278 1.979 1.978 1.964 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.188 0.219 0.227
21 11.194 0.363 0.224 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.230 0.228
22 11.173 0.368 0.271 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
23 11.194 0.363 0.224 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.228
24 11.172 0.369 0.270 1.978 1.978 1.964 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
37 11.174 0.355 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
39 11.173 0.353 0.226 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
41 11.176 0.361 0.221 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.230 0.435 0.185 1.977 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
43 11.221 0.410 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
44 11.180 0.323 0.249 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
46 11.179 0.320 0.251 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.219 0.412 0.199 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.242
48 11.178 0.321 0.250 1.977 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.181 0.349 0.227 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 349 MB
siesta: ==============================
Begin CG move = 44
==============================
outcoor: Atomic coordinates (fractional):
0.48399879 0.44184426 0.38806849 2 1 O
0.48440909 0.90927384 0.38057164 2 2 O
0.98429455 0.16664853 0.38071782 2 3 O
0.98515103 0.64784198 0.38217017 2 4 O
0.65104766 0.16272209 0.38242026 2 5 O
0.65087447 0.64668184 0.38234679 2 6 O
0.81871255 0.44533625 0.38877159 2 7 O
0.81801839 0.91074810 0.38057718 2 8 O
0.15045977 0.44330282 0.38811260 2 9 O
0.15065191 0.91091857 0.38061597 2 10 O
0.31779151 0.16269060 0.38239753 2 11 O
0.31714551 0.64627497 0.38214384 2 12 O
0.65053806 0.31061584 0.36545885 3 13 Zn
0.65159936 0.83811168 0.36987879 3 14 Zn
0.98453040 0.31859566 0.36558208 3 15 Zn
0.98448374 0.83798473 0.36982773 3 16 Zn
0.31810810 0.31067986 0.36544251 3 17 Zn
0.31701556 0.83814588 0.36991726 3 18 Zn
0.48436464 0.07763036 0.37029619 3 19 Zn
0.48433950 0.61516848 0.35960881 3 20 Zn
0.15082870 0.07842210 0.36999120 3 21 Zn
0.15077696 0.60659980 0.35961996 3 22 Zn
0.81794189 0.07833455 0.36998009 3 23 Zn
0.81797459 0.60665778 0.36003231 3 24 Zn
0.65106102 0.33489152 0.32517053 2 25 O
0.65073042 0.82707058 0.32578437 2 26 O
0.98435506 0.33581479 0.32487297 2 27 O
0.98442362 0.82688891 0.32594523 2 28 O
0.31774892 0.33478420 0.32514785 2 29 O
0.31798175 0.82695825 0.32588292 2 30 O
0.48437146 0.08421869 0.32459941 2 31 O
0.48443689 0.58326263 0.32055738 2 32 O
0.15135040 0.08318290 0.32433624 2 33 O
0.15113170 0.58260553 0.32030860 2 34 O
0.81740054 0.08318631 0.32432904 2 35 O
0.81752962 0.58266628 0.32070371 2 36 O
0.81760628 0.41210640 0.30872406 3 37 Zn
0.81778417 0.91384494 0.31115105 3 38 Zn
0.15116886 0.41187745 0.30873751 3 39 Zn
0.15102246 0.91381623 0.31117474 3 40 Zn
0.48432212 0.41218446 0.30890197 3 41 Zn
0.48429884 0.91472937 0.31114645 3 42 Zn
0.65105954 0.16170830 0.30911350 3 43 Zn
0.65128240 0.67179001 0.30690602 3 44 Zn
0.31767881 0.16169296 0.30912504 3 45 Zn
0.31767933 0.67197142 0.30691899 3 46 Zn
0.98437065 0.16182729 0.30925907 3 47 Zn
0.98411227 0.67164694 0.30703511 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31813954 0.50960528 0.40233183 1 133 Al
0.64912626 0.50962124 0.40234268 1 134 Al
0.98588267 0.51369171 0.40344324 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 5301.1445
New_DM. Step: 45
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 -5.4494 D
Electric field for dipole correction = 0.000000 0.000000 0.001506 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8734 -118191.8729 -118191.8922 0.0021 -3.9518
Dipole moment in unit cell = 0.0000 0.0000 -5.3978 D
Electric field for dipole correction = 0.000000 0.000000 0.001492 Ry/Bohr/e
siesta: 2 -118191.8741 -118191.8735 -118191.8929 0.0047 -3.9674
Dipole moment in unit cell = 0.0000 0.0000 -5.4291 D
Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: 3 -118191.8734 -118191.8731 -118191.8925 0.0012 -3.9580
Dipole moment in unit cell = 0.0000 0.0000 -5.4315 D
Electric field for dipole correction = 0.000000 0.000000 0.001501 Ry/Bohr/e
siesta: 4 -118191.8734 -118191.8733 -118191.8927 0.0004 -3.9575
Dipole moment in unit cell = 0.0000 0.0000 -5.4327 D
Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8733
siesta: Atomic forces (eV/Ang):
1 -0.003077 0.007166 0.025752
2 -0.012028 0.013345 -0.013465
3 -0.000676 -0.009798 -0.033617
4 -0.013968 -0.042020 -0.026013
5 0.004766 0.036453 -0.050802
6 0.012004 -0.011852 -0.027678
7 0.007078 -0.000766 -0.010387
8 -0.019754 -0.003293 -0.007670
9 -0.004189 -0.002780 -0.010043
10 0.036162 0.001637 -0.004360
11 -0.004549 0.042086 -0.053128
12 -0.001078 -0.008878 -0.016275
13 0.019531 -0.061300 0.016958
14 0.011089 0.034587 -0.024012
15 -0.003290 -0.026037 0.021509
16 -0.021259 -0.004142 0.015114
17 -0.020664 -0.073500 0.034729
18 0.004471 0.029394 -0.020776
19 0.002206 0.021995 -0.045388
20 -0.000893 -0.005367 -0.011359
21 -0.018994 0.009487 -0.017475
22 0.005522 0.028314 0.007804
23 0.016669 0.011420 -0.016844
24 -0.000020 0.018897 -0.031391
25 0.002600 0.008502 -0.026314
26 -0.005068 -0.016002 0.019445
27 -0.008063 -0.025286 0.004814
28 -0.001991 -0.010193 -0.057449
29 -0.001967 0.009311 -0.029446
30 0.004613 -0.000746 0.000337
31 0.003395 -0.016670 -0.023505
32 -0.000376 -0.003133 -0.002858
33 -0.007171 0.013068 -0.016090
34 0.006336 0.016234 0.015125
35 0.003145 0.015054 -0.015543
36 -0.003810 0.006644 -0.023344
37 -0.004085 0.002334 0.013091
38 0.003523 0.016369 -0.009650
39 0.000390 0.013202 -0.017237
40 -0.005292 0.018247 -0.018762
41 0.009716 0.017008 -0.023600
42 0.004655 -0.001410 0.016612
43 0.001366 -0.011113 -0.017476
44 -0.013634 0.027697 0.002747
45 0.000234 -0.010446 -0.021468
46 0.008109 -0.003721 -0.006087
47 0.000455 -0.008866 0.041931
48 0.006739 0.055968 0.021230
49 -0.015635 -0.001761 0.392478
50 -0.004170 -0.135391 0.820056
51 0.011114 -0.015556 0.383878
52 0.003670 -0.130668 0.829039
53 0.005053 -0.011991 0.471653
54 0.001720 -0.117859 0.838300
55 -0.008196 0.182747 0.732089
56 0.006090 -0.049462 0.065141
57 -0.005450 0.179147 0.665468
58 -0.013144 -0.059603 -0.005701
59 0.006879 0.180504 0.726048
60 0.003623 -0.046128 0.014559
61 -0.003316 -0.053875 0.047680
62 -0.004244 0.030404 -0.165462
63 0.003068 -0.048029 0.027254
64 -0.003809 0.033425 -0.162659
65 0.008918 -0.057307 0.048327
66 0.015219 0.028795 -0.149525
67 -0.006376 -0.200280 -0.298755
68 -0.008794 0.215401 -0.182446
69 0.010131 -0.211762 -0.283508
70 0.003423 0.223126 -0.177044
71 -0.000186 -0.201947 -0.300494
72 0.008124 0.228339 -0.183784
73 -0.000434 0.021948 -0.009058
74 -0.001555 -0.009771 0.108178
75 0.002358 0.021699 -0.003278
76 0.005252 -0.009451 0.112747
77 0.002537 0.021510 -0.010585
78 0.001230 -0.011194 0.101516
79 0.002027 0.045494 0.104698
80 0.002323 -0.041579 0.042538
81 -0.001000 0.046029 0.101255
82 -0.000491 -0.042047 0.039779
83 0.001679 0.044546 0.109526
84 -0.000323 -0.044457 0.050602
85 0.000835 -0.006085 0.068067
86 0.002102 0.085704 0.024177
87 -0.003152 -0.000630 0.073075
88 -0.004711 0.084479 0.028752
89 0.000202 -0.008175 0.072697
90 -0.000371 0.084276 0.028632
91 0.000589 -0.030534 -0.162228
92 -0.000947 -0.010075 -0.118378
93 0.001548 -0.032194 -0.169080
94 0.002280 -0.011090 -0.118633
95 -0.003071 -0.033619 -0.171686
96 -0.001875 -0.005515 -0.117138
97 0.000489 0.033722 0.163768
98 0.001281 0.008980 0.179936
99 -0.000333 0.034576 0.164464
100 -0.000020 0.009559 0.179802
101 0.000393 0.033449 0.164733
102 0.000384 0.009111 0.180953
103 0.001889 -0.015245 0.041405
104 0.001828 -0.023408 0.017620
105 -0.000907 -0.015101 0.039597
106 -0.000597 -0.022916 0.015518
107 -0.000567 -0.014134 0.040397
108 -0.000095 -0.022253 0.018720
109 -0.000321 -0.172622 -0.168451
110 -0.000105 -0.162759 -0.182897
111 0.000079 -0.171762 -0.168519
112 -0.000180 -0.162186 -0.182236
113 -0.000839 -0.171088 -0.169370
114 -0.000643 -0.162798 -0.182820
115 -0.000157 0.056984 -0.209370
116 -0.000933 0.080492 -0.203594
117 -0.000481 0.056680 -0.208399
118 -0.000759 0.078835 -0.204845
119 0.000330 0.054451 -0.209967
120 -0.000175 0.080068 -0.203276
121 -0.000039 0.070743 -0.342557
122 -0.000131 0.062177 -0.337827
123 -0.000021 0.071700 -0.336962
124 0.000211 0.063078 -0.334506
125 -0.000038 0.070157 -0.350495
126 0.000145 0.060869 -0.349203
127 -0.000016 -0.029353 -0.204990
128 0.000027 -0.030785 -0.207126
129 0.000034 -0.030193 -0.209925
130 -0.000051 -0.031237 -0.209336
131 -0.000004 -0.028239 -0.196690
132 -0.000041 -0.029175 -0.195527
133 -0.007919 0.039149 0.010568
134 0.018340 0.020729 -0.005659
135 -0.000770 0.036419 0.004247
----------------------------------------
Tot 0.028914 -0.026685 -0.486367
----------------------------------------
Max 0.838300
Res 0.132510 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.073500 constrained
Stress-tensor-Voigt (kbar): -17.70 -16.92 -8.15 -0.00 -0.73 -0.00
(Free)E + p*V (eV/cell) -118144.7156
Target enthalpy (eV/cell) -118191.8927
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.327 0.916 0.020 0.213 0.334 0.215 0.069 0.038 0.094
0.097 0.063 0.088 0.091 0.089
134 2.320 0.908 0.020 0.213 0.327 0.214 0.070 0.038 0.095
0.098 0.064 0.089 0.092 0.091
135 2.345 0.948 0.019 0.212 0.346 0.221 0.066 0.036 0.085
0.092 0.061 0.089 0.085 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.668 1.812 -0.016 1.771 1.709 1.601 -0.093 -0.078 -0.059
0.005 0.005 0.003 0.003 0.005
2 6.794 1.844 -0.031 1.675 1.907 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.770 1.854 -0.032 1.614 1.892 1.701 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.771 1.833 -0.032 1.794 1.699 1.736 -0.115 -0.083 -0.091
0.008 0.008 0.005 0.004 0.006
5 6.762 1.863 -0.034 1.613 1.870 1.703 -0.063 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.794 1.702 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.667 1.814 -0.017 1.775 1.701 1.605 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.795 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.671 1.817 -0.019 1.775 1.707 1.608 -0.097 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.796 1.845 -0.031 1.676 1.906 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.763 1.863 -0.034 1.615 1.869 1.702 -0.064 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
12 6.773 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.044 1.802 1.691 1.760 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.791 1.860 -0.040 1.743 1.740 1.760 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.801 1.861 -0.044 1.802 1.699 1.756 -0.111 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.792 1.860 -0.041 1.744 1.741 1.760 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.800 1.861 -0.044 1.802 1.693 1.760 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.040 1.743 1.740 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.861 -0.040 1.738 1.760 1.735 -0.098 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.822 1.863 -0.047 1.773 1.720 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.789 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.824 1.862 -0.047 1.777 1.719 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.789 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.822 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.809 1.855 -0.041 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.829 1.854 -0.043 1.777 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.828 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.045 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.777 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.287 0.461 0.256 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.242 0.193
14 11.211 0.367 0.239 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.198 0.239 0.263
15 11.284 0.461 0.245 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.244 0.194
16 11.205 0.364 0.237 1.969 1.984 1.974 1.978 1.973 0.005
0.002 0.008 0.006 0.006 0.200 0.238 0.261
17 11.284 0.457 0.256 1.982 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.237 0.242 0.193
18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.239 0.262
19 11.197 0.363 0.225 1.976 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.238 0.230 0.229
20 11.171 0.356 0.279 1.979 1.978 1.964 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.189 0.219 0.227
21 11.194 0.363 0.224 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.230 0.228
22 11.173 0.368 0.271 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
23 11.194 0.364 0.223 1.975 1.980 1.975 1.981 1.972 0.007
0.004 0.007 0.004 0.007 0.237 0.230 0.228
24 11.172 0.368 0.270 1.978 1.978 1.964 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
37 11.174 0.355 0.224 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
39 11.173 0.353 0.226 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.229 0.432 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
41 11.176 0.361 0.221 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.230 0.435 0.185 1.977 1.980 1.976 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
43 11.221 0.410 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
44 11.180 0.323 0.249 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.243
46 11.179 0.320 0.250 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.218 0.412 0.200 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.242
48 11.178 0.321 0.250 1.977 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.235 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.233
71 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 18. Mean atomic displacement = 0.0043
* Maximum dynamic memory allocated = 349 MB
siesta: ==============================
Begin CG move = 45
==============================
outcoor: Atomic coordinates (fractional):
0.48396063 0.44197430 0.38815626 2 1 O
0.48430914 0.90988814 0.38056676 2 2 O
0.98426032 0.16642453 0.38064720 2 3 O
0.98503069 0.64760001 0.38208672 2 4 O
0.65118045 0.16301284 0.38235239 2 5 O
0.65099466 0.64657727 0.38223997 2 6 O
0.81877941 0.44534746 0.38876001 2 7 O
0.81805290 0.91094070 0.38061324 2 8 O
0.15046537 0.44324888 0.38811428 2 9 O
0.15073246 0.91109990 0.38064632 2 10 O
0.31769034 0.16280702 0.38233049 2 11 O
0.31716586 0.64622325 0.38205079 2 12 O
0.65071584 0.31040809 0.36540362 3 13 Zn
0.65158662 0.83842350 0.36996270 3 14 Zn
0.98450591 0.31840094 0.36562797 3 15 Zn
0.98442232 0.83822933 0.36977697 3 16 Zn
0.31788525 0.31040861 0.36544367 3 17 Zn
0.31706469 0.83847037 0.36993349 3 18 Zn
0.48444086 0.07798087 0.37015553 3 19 Zn
0.48432789 0.61507806 0.35955437 3 20 Zn
0.15073931 0.07848639 0.36994859 3 21 Zn
0.15073791 0.60665048 0.35960992 3 22 Zn
0.81796417 0.07841703 0.36993830 3 23 Zn
0.81803872 0.60670808 0.35992334 3 24 Zn
0.65102792 0.33493786 0.32508712 2 25 O
0.65075781 0.82707766 0.32587335 2 26 O
0.98429722 0.33590213 0.32489433 2 27 O
0.98441354 0.82700751 0.32581402 2 28 O
0.31779896 0.33490110 0.32507656 2 29 O
0.31794987 0.82703460 0.32592338 2 30 O
0.48441680 0.08414375 0.32456677 2 31 O
0.48443609 0.58330054 0.32049179 2 32 O
0.15137292 0.08321396 0.32435021 2 33 O
0.15120322 0.58280434 0.32031437 2 34 O
0.81732622 0.08324122 0.32434183 2 35 O
0.81746012 0.58280170 0.32061304 2 36 O
0.81752635 0.41215666 0.30870246 3 37 Zn
0.81770505 0.91397303 0.31114213 3 38 Zn
0.15120762 0.41202761 0.30869845 3 39 Zn
0.15105452 0.91392689 0.31115191 3 40 Zn
0.48436428 0.41229432 0.30882817 3 41 Zn
0.48434868 0.91461079 0.31122643 3 42 Zn
0.65102540 0.16159898 0.30907492 3 43 Zn
0.65114145 0.67204015 0.30692719 3 44 Zn
0.31772522 0.16161327 0.30909238 3 45 Zn
0.31775675 0.67204138 0.30693161 3 46 Zn
0.98435842 0.16195869 0.30932935 3 47 Zn
0.98418527 0.67194822 0.30704848 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31785349 0.50989701 0.40235759 1 133 Al
0.64949675 0.50971359 0.40231826 1 134 Al
0.98593274 0.51382051 0.40345001 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.3972 D
Electric field for dipole correction = 0.000000 0.000000 0.001492 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8761 -118191.9184 -118191.9377 0.0046 -3.9606
Dipole moment in unit cell = 0.0000 0.0000 -5.6435 D
Electric field for dipole correction = 0.000000 0.000000 0.001560 Ry/Bohr/e
siesta: 2 -118191.8791 -118191.8718 -118191.8911 0.0261 -3.9100
Dipole moment in unit cell = 0.0000 0.0000 -5.4652 D
Electric field for dipole correction = 0.000000 0.000000 0.001511 Ry/Bohr/e
siesta: 3 -118191.8750 -118191.9053 -118191.9247 0.0040 -3.9466
Dipole moment in unit cell = 0.0000 0.0000 -5.4410 D
Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e
siesta: 4 -118191.8751 -118191.8955 -118191.9149 0.0022 -3.9502
Dipole moment in unit cell = 0.0000 0.0000 -5.4142 D
Electric field for dipole correction = 0.000000 0.000000 0.001496 Ry/Bohr/e
siesta: 5 -118191.8755 -118191.8832 -118191.9026 0.0013 -3.9541
Dipole moment in unit cell = 0.0000 0.0000 -5.4327 D
Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 6 -118191.8752 -118191.8773 -118191.8966 0.0004 -3.9521
Dipole moment in unit cell = 0.0000 0.0000 -5.4345 D
Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8768
siesta: Atomic forces (eV/Ang):
1 -0.001020 0.020279 0.034849
2 0.009442 -0.009367 -0.012784
3 0.001240 -0.017441 -0.003144
4 -0.011091 -0.006469 -0.018137
5 -0.007800 -0.049457 -0.006605
6 0.008128 0.003921 -0.008041
7 0.016143 -0.008423 -0.013037
8 -0.003745 -0.008447 -0.009078
9 -0.010437 -0.003579 -0.011584
10 -0.009166 -0.016395 -0.013548
11 0.007812 -0.039412 -0.008816
12 -0.000056 0.014330 0.007147
13 0.000404 0.067305 -0.025941
14 -0.015204 -0.028255 -0.047615
15 -0.000860 0.043192 -0.014247
16 0.007862 -0.045138 0.037057
17 0.000309 0.074610 -0.039985
18 0.017268 -0.041439 -0.026373
19 -0.009644 -0.013443 -0.017707
20 0.003440 -0.007626 0.005825
21 0.003065 -0.013269 -0.007302
22 0.010853 0.017206 0.003916
23 0.000791 -0.007485 -0.007218
24 -0.006623 0.003171 -0.028952
25 -0.000471 -0.004327 -0.004588
26 0.003197 -0.004146 0.011323
27 0.001732 -0.019198 0.008658
28 -0.004519 0.029887 0.010467
29 -0.005127 -0.006639 0.003368
30 0.000591 -0.004826 -0.008392
31 -0.002287 -0.010591 -0.017254
32 0.000953 -0.002107 0.007258
33 -0.004128 0.012850 -0.020920
34 -0.003431 0.006370 -0.003240
35 0.005961 0.011599 -0.016858
36 0.003963 0.007085 -0.031623
37 0.022397 -0.004638 0.014544
38 -0.002966 0.012359 -0.015327
39 -0.018468 -0.014098 0.002890
40 0.004759 0.017729 -0.023222
41 -0.000808 -0.007990 0.018070
42 0.002277 0.000778 -0.028683
43 0.008832 0.018436 -0.014832
44 0.005844 -0.024365 -0.028652
45 -0.009697 0.016576 -0.011549
46 -0.016365 -0.010018 -0.021566
47 0.002943 -0.018885 -0.001091
48 0.003399 -0.036287 -0.020337
49 -0.016499 -0.002710 0.380832
50 -0.006040 -0.133362 0.822034
51 0.011896 -0.013678 0.370175
52 0.004778 -0.128756 0.827458
53 0.004812 -0.012030 0.442784
54 0.002472 -0.117274 0.850986
55 -0.010260 0.181099 0.727126
56 0.005051 -0.047048 0.071709
57 -0.005454 0.177453 0.677873
58 -0.011388 -0.057946 -0.005427
59 0.008954 0.179050 0.721844
60 0.002985 -0.045359 0.018654
61 0.000698 -0.052310 0.046746
62 -0.002871 0.032394 -0.160815
63 0.003114 -0.052775 0.025679
64 -0.002645 0.037645 -0.163013
65 0.004848 -0.055836 0.047823
66 0.012682 0.032900 -0.148873
67 -0.007054 -0.199541 -0.300681
68 -0.005673 0.214246 -0.181821
69 0.007671 -0.213916 -0.282232
70 0.003412 0.218627 -0.177986
71 0.002957 -0.200008 -0.302604
72 0.005003 0.226311 -0.184442
73 -0.000796 0.021876 -0.008859
74 -0.001850 -0.009949 0.106528
75 0.002260 0.022254 -0.002674
76 0.005055 -0.009970 0.111919
77 0.002999 0.021499 -0.010395
78 0.001736 -0.011707 0.100390
79 0.002032 0.044915 0.105740
80 0.002096 -0.041077 0.042031
81 -0.000533 0.045922 0.100490
82 -0.000479 -0.040947 0.039739
83 0.001197 0.043783 0.109776
84 -0.000067 -0.043734 0.049551
85 0.000789 -0.005715 0.068624
86 0.001889 0.085237 0.025308
87 -0.003336 -0.000773 0.072638
88 -0.004797 0.084309 0.029330
89 0.000429 -0.008103 0.072336
90 -0.000065 0.084133 0.029521
91 0.000010 -0.030024 -0.162151
92 -0.000888 -0.010384 -0.118385
93 0.001903 -0.031574 -0.168538
94 0.002070 -0.011469 -0.118626
95 -0.002848 -0.033000 -0.171631
96 -0.001723 -0.006104 -0.116859
97 0.000535 0.033712 0.163936
98 0.001340 0.009025 0.179709
99 -0.000311 0.034473 0.164442
100 0.000007 0.009642 0.179551
101 0.000351 0.033395 0.164809
102 0.000285 0.009140 0.180631
103 0.001832 -0.015384 0.041221
104 0.001862 -0.023275 0.017528
105 -0.000946 -0.015248 0.039633
106 -0.000616 -0.022725 0.015511
107 -0.000472 -0.014269 0.040282
108 -0.000082 -0.022092 0.018667
109 -0.000286 -0.172659 -0.168406
110 -0.000068 -0.162611 -0.182635
111 0.000008 -0.171780 -0.168422
112 -0.000201 -0.162087 -0.181968
113 -0.000796 -0.171119 -0.169276
114 -0.000654 -0.162717 -0.182496
115 -0.000189 0.057030 -0.209198
116 -0.000958 0.080360 -0.203461
117 -0.000413 0.056738 -0.208304
118 -0.000728 0.078682 -0.204684
119 0.000293 0.054516 -0.209920
120 -0.000180 0.079933 -0.203152
121 -0.000046 0.070708 -0.342538
122 -0.000149 0.062186 -0.337868
123 -0.000031 0.071660 -0.336962
124 0.000219 0.063088 -0.334561
125 -0.000020 0.070101 -0.350486
126 0.000162 0.060881 -0.349248
127 -0.000016 -0.029352 -0.204937
128 0.000026 -0.030772 -0.207082
129 0.000033 -0.030196 -0.209875
130 -0.000051 -0.031227 -0.209290
131 -0.000003 -0.028241 -0.196639
132 -0.000040 -0.029164 -0.195482
133 0.019540 0.012675 -0.007615
134 -0.013590 0.013505 -0.022647
135 -0.006643 0.023462 0.003033
----------------------------------------
Tot 0.029226 -0.289506 -0.501441
----------------------------------------
Max 0.850986
Res 0.132128 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.074610 constrained
Stress-tensor-Voigt (kbar): -17.74 -17.07 -8.20 0.00 -0.69 -0.00
(Free)E + p*V (eV/cell) -118144.4562
Target enthalpy (eV/cell) -118191.8962
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.327 0.916 0.019 0.212 0.334 0.215 0.069 0.037 0.094
0.097 0.063 0.088 0.091 0.089
134 2.319 0.907 0.020 0.213 0.327 0.214 0.070 0.038 0.095
0.098 0.064 0.089 0.092 0.091
135 2.345 0.948 0.019 0.211 0.347 0.222 0.066 0.036 0.085
0.092 0.061 0.089 0.085 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.666 1.812 -0.015 1.771 1.708 1.600 -0.093 -0.078 -0.059
0.005 0.005 0.003 0.003 0.005
2 6.794 1.844 -0.031 1.675 1.907 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.772 1.854 -0.032 1.614 1.893 1.702 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.772 1.833 -0.032 1.795 1.699 1.736 -0.115 -0.083 -0.091
0.008 0.008 0.005 0.004 0.006
5 6.763 1.863 -0.034 1.613 1.869 1.703 -0.063 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.667 1.814 -0.017 1.775 1.702 1.606 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.795 1.845 -0.031 1.676 1.906 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.672 1.817 -0.019 1.775 1.707 1.608 -0.097 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.796 1.845 -0.031 1.676 1.905 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.764 1.863 -0.034 1.615 1.869 1.703 -0.063 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
12 6.774 1.832 -0.031 1.796 1.703 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.044 1.802 1.692 1.760 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.791 1.860 -0.040 1.743 1.740 1.760 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.800 1.861 -0.044 1.801 1.699 1.756 -0.111 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.793 1.859 -0.041 1.744 1.742 1.760 -0.098 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.799 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.040 1.743 1.740 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.861 -0.040 1.738 1.760 1.735 -0.098 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.823 1.863 -0.047 1.774 1.721 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.790 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.824 1.862 -0.047 1.777 1.719 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.790 1.861 -0.040 1.736 1.765 1.735 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.822 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
49 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.778 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.829 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.809 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.044 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.288 0.461 0.257 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.243 0.193
14 11.211 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.239 0.262
15 11.284 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.244 0.194
16 11.207 0.366 0.236 1.969 1.984 1.974 1.978 1.973 0.005
0.002 0.008 0.006 0.006 0.200 0.238 0.261
17 11.285 0.457 0.257 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.243 0.194
18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.198 0.239 0.262
19 11.196 0.362 0.226 1.976 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.238 0.230 0.229
20 11.171 0.357 0.278 1.979 1.978 1.964 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.188 0.219 0.227
21 11.193 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.228
22 11.172 0.367 0.271 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
23 11.193 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.228
24 11.172 0.368 0.270 1.978 1.978 1.963 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
37 11.174 0.355 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.228 0.430 0.188 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.228
39 11.173 0.353 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.228
41 11.175 0.360 0.222 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.231 0.435 0.185 1.977 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.228
43 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.242
44 11.180 0.322 0.249 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.222 0.229 0.242
46 11.178 0.320 0.251 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.219 0.412 0.200 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.227 0.242
48 11.177 0.319 0.250 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.181 0.349 0.227 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 350 MB
siesta: ==============================
Begin CG move = 46
==============================
outcoor: Atomic coordinates (fractional):
0.48396863 0.44194706 0.38813787 2 1 O
0.48433008 0.90975944 0.38056779 2 2 O
0.98426749 0.16647146 0.38066200 2 3 O
0.98505590 0.64765070 0.38210420 2 4 O
0.65115263 0.16295193 0.38236661 2 5 O
0.65096948 0.64659918 0.38226235 2 6 O
0.81876540 0.44534511 0.38876244 2 7 O
0.81804567 0.91090035 0.38060568 2 8 O
0.15046420 0.44326018 0.38811393 2 9 O
0.15071558 0.91106191 0.38063996 2 10 O
0.31771153 0.16278263 0.38234453 2 11 O
0.31716160 0.64623409 0.38207029 2 12 O
0.65067859 0.31045161 0.36541519 3 13 Zn
0.65158929 0.83835818 0.36994512 3 14 Zn
0.98451105 0.31844174 0.36561836 3 15 Zn
0.98443519 0.83817808 0.36978760 3 16 Zn
0.31793194 0.31046544 0.36544343 3 17 Zn
0.31705440 0.83840239 0.36993009 3 18 Zn
0.48442489 0.07790744 0.37018500 3 19 Zn
0.48433032 0.61509701 0.35956577 3 20 Zn
0.15075804 0.07847292 0.36995752 3 21 Zn
0.15074609 0.60663986 0.35961203 3 22 Zn
0.81795950 0.07839975 0.36994706 3 23 Zn
0.81802528 0.60669754 0.35994617 3 24 Zn
0.65103486 0.33492815 0.32510459 2 25 O
0.65075207 0.82707618 0.32585471 2 26 O
0.98430934 0.33588383 0.32488985 2 27 O
0.98441565 0.82698266 0.32584150 2 28 O
0.31778848 0.33487661 0.32509150 2 29 O
0.31795655 0.82701861 0.32591491 2 30 O
0.48440730 0.08415945 0.32457361 2 31 O
0.48443625 0.58329260 0.32050553 2 32 O
0.15136820 0.08320745 0.32434728 2 33 O
0.15118823 0.58276269 0.32031316 2 34 O
0.81734179 0.08322972 0.32433915 2 35 O
0.81747468 0.58277333 0.32063203 2 36 O
0.81754309 0.41214613 0.30870699 3 37 Zn
0.81772162 0.91394619 0.31114399 3 38 Zn
0.15119950 0.41199615 0.30870663 3 39 Zn
0.15104780 0.91390370 0.31115669 3 40 Zn
0.48435544 0.41227130 0.30884363 3 41 Zn
0.48433824 0.91463563 0.31120967 3 42 Zn
0.65103256 0.16162188 0.30908300 3 43 Zn
0.65117098 0.67198774 0.30692276 3 44 Zn
0.31771550 0.16162997 0.30909922 3 45 Zn
0.31774053 0.67202672 0.30692897 3 46 Zn
0.98436098 0.16193116 0.30931463 3 47 Zn
0.98416998 0.67188510 0.30704568 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31791342 0.50983589 0.40235219 1 133 Al
0.64941913 0.50969424 0.40232337 1 134 Al
0.98592225 0.51379353 0.40344859 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.4411 D
Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8753 -118191.8677 -118191.8871 0.0066 -3.9513
Dipole moment in unit cell = 0.0000 0.0000 -5.3835 D
Electric field for dipole correction = 0.000000 0.000000 0.001488 Ry/Bohr/e
siesta: 2 -118191.8760 -118191.8755 -118191.8949 0.0083 -3.9610
Dipole moment in unit cell = 0.0000 0.0000 -5.4205 D
Electric field for dipole correction = 0.000000 0.000000 0.001498 Ry/Bohr/e
siesta: 3 -118191.8755 -118191.8708 -118191.8902 0.0041 -3.9548
Dipole moment in unit cell = 0.0000 0.0000 -5.4324 D
Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 4 -118191.8753 -118191.8741 -118191.8935 0.0010 -3.9529
Dipole moment in unit cell = 0.0000 0.0000 -5.4335 D
Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 5 -118191.8753 -118191.8742 -118191.8936 0.0009 -3.9528
Dipole moment in unit cell = 0.0000 0.0000 -5.4341 D
Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: 6 -118191.8752 -118191.8751 -118191.8945 0.0002 -3.9527
Dipole moment in unit cell = 0.0000 0.0000 -5.4337 D
Electric field for dipole correction = 0.000000 0.000000 0.001502 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8751
siesta: Atomic forces (eV/Ang):
1 -0.001011 0.016764 0.031166
2 0.006195 -0.005679 -0.012534
3 0.000887 -0.016198 -0.009603
4 -0.011804 -0.013347 -0.019853
5 -0.006063 -0.034272 -0.016291
6 0.007597 0.002187 -0.012926
7 0.013295 -0.007567 -0.013956
8 -0.006840 -0.007420 -0.009700
9 -0.009779 -0.003911 -0.012273
10 -0.000949 -0.013281 -0.013005
11 0.005761 -0.023955 -0.019030
12 0.000197 0.010558 0.003111
13 0.004216 0.044212 -0.017893
14 -0.008645 -0.014255 -0.041501
15 -0.001107 0.027945 -0.007508
16 0.002037 -0.038773 0.033606
17 -0.005090 0.046065 -0.025052
18 0.014439 -0.029491 -0.025132
19 -0.007799 -0.008146 -0.025486
20 0.002331 -0.007236 0.002789
21 -0.001305 -0.006503 -0.009582
22 0.010624 0.019478 0.004058
23 0.003476 -0.004227 -0.008470
24 -0.007764 0.009807 -0.033846
25 -0.000092 -0.001841 -0.007429
26 0.001330 -0.005767 0.011694
27 0.000000 -0.019872 0.008288
28 -0.003656 0.023372 -0.000599
29 -0.004129 -0.003587 -0.001100
30 0.001271 -0.003888 -0.007833
31 -0.001035 -0.011284 -0.019615
32 0.000842 -0.002654 0.005802
33 -0.004263 0.012968 -0.020132
34 -0.002582 0.007056 0.000003
35 0.004748 0.012145 -0.016832
36 0.004071 0.006457 -0.029573
37 0.018198 -0.003666 0.015064
38 -0.001454 0.012855 -0.013893
39 -0.008061 -0.007257 -0.003665
40 0.002637 0.017016 -0.023058
41 0.001360 -0.003821 0.014893
42 0.000795 0.001001 -0.019962
43 0.007150 0.012768 -0.014714
44 0.001739 -0.012071 -0.019750
45 -0.007581 0.011410 -0.013282
46 -0.008860 -0.013508 -0.015197
47 0.002121 -0.017545 0.007031
48 0.001692 -0.019461 -0.013896
49 -0.016074 -0.002919 0.382773
50 -0.006386 -0.133706 0.821962
51 0.011515 -0.013884 0.372797
52 0.004999 -0.129032 0.827724
53 0.004776 -0.012052 0.447338
54 0.002554 -0.117965 0.850222
55 -0.009662 0.181473 0.727932
56 0.004859 -0.046800 0.070880
57 -0.005480 0.177876 0.676564
58 -0.011317 -0.058979 -0.005712
59 0.008414 0.179412 0.722495
60 0.003082 -0.045266 0.018435
61 0.000060 -0.052658 0.046562
62 -0.003220 0.031918 -0.161479
63 0.003037 -0.051824 0.025771
64 -0.002846 0.036794 -0.162865
65 0.005564 -0.056132 0.047599
66 0.013222 0.031943 -0.149197
67 -0.007050 -0.199710 -0.299906
68 -0.006327 0.214511 -0.182455
69 0.008234 -0.213508 -0.282726
70 0.003365 0.219546 -0.177382
71 0.002397 -0.200319 -0.301756
72 0.005716 0.226716 -0.185052
73 -0.000684 0.021926 -0.008696
74 -0.001839 -0.009943 0.107223
75 0.002252 0.022361 -0.002574
76 0.005117 -0.010113 0.112428
77 0.002882 0.021547 -0.010217
78 0.001644 -0.011623 0.100948
79 0.002146 0.045088 0.105921
80 0.002022 -0.041234 0.042319
81 -0.000676 0.045997 0.100874
82 -0.000496 -0.041267 0.040090
83 0.001236 0.044038 0.110174
84 0.000012 -0.043990 0.049950
85 0.000800 -0.005793 0.068411
86 0.001932 0.085348 0.024818
87 -0.003304 -0.000816 0.072506
88 -0.004751 0.084357 0.029027
89 0.000386 -0.008185 0.072171
90 -0.000159 0.084193 0.029134
91 0.000098 -0.030112 -0.162373
92 -0.000902 -0.010301 -0.118556
93 0.001866 -0.031691 -0.168869
94 0.002101 -0.011365 -0.118781
95 -0.002891 -0.033109 -0.171932
96 -0.001739 -0.005980 -0.116969
97 0.000511 0.033759 0.163962
98 0.001288 0.009025 0.179818
99 -0.000307 0.034519 0.164522
100 -0.000008 0.009645 0.179654
101 0.000347 0.033451 0.164849
102 0.000332 0.009142 0.180748
103 0.001837 -0.015380 0.041330
104 0.001861 -0.023333 0.017598
105 -0.000930 -0.015237 0.039696
106 -0.000621 -0.022799 0.015553
107 -0.000508 -0.014257 0.040369
108 -0.000092 -0.022157 0.018728
109 -0.000294 -0.172668 -0.168504
110 -0.000072 -0.162635 -0.182791
111 0.000018 -0.171801 -0.168552
112 -0.000194 -0.162112 -0.182131
113 -0.000802 -0.171136 -0.169405
114 -0.000652 -0.162741 -0.182681
115 -0.000182 0.057037 -0.209325
116 -0.000954 0.080399 -0.203567
117 -0.000421 0.056741 -0.208408
118 -0.000732 0.078726 -0.204788
119 0.000293 0.054518 -0.210018
120 -0.000180 0.079974 -0.203253
121 -0.000047 0.070742 -0.342388
122 -0.000146 0.062222 -0.337707
123 -0.000023 0.071693 -0.336806
124 0.000218 0.063109 -0.334391
125 -0.000026 0.070138 -0.350336
126 0.000163 0.060918 -0.349089
127 -0.000016 -0.029378 -0.205126
128 0.000025 -0.030795 -0.207271
129 0.000033 -0.030221 -0.210063
130 -0.000051 -0.031251 -0.209478
131 -0.000003 -0.028267 -0.196827
132 -0.000039 -0.029188 -0.195670
133 0.012851 0.018672 -0.002635
134 -0.006709 0.014969 -0.018301
135 -0.004432 0.026190 0.003525
----------------------------------------
Tot 0.030959 -0.241416 -0.498268
----------------------------------------
Max 0.850222
Res 0.132047 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.046065 constrained
Stress-tensor-Voigt (kbar): -17.73 -17.04 -8.19 0.00 -0.70 -0.00
(Free)E + p*V (eV/cell) -118144.5126
Target enthalpy (eV/cell) -118191.8945
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.327 0.916 0.020 0.212 0.334 0.215 0.069 0.037 0.094
0.097 0.063 0.088 0.091 0.089
134 2.319 0.907 0.020 0.213 0.327 0.214 0.070 0.038 0.095
0.098 0.064 0.089 0.092 0.091
135 2.345 0.948 0.019 0.211 0.346 0.222 0.066 0.036 0.085
0.092 0.061 0.089 0.085 0.085
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.666 1.812 -0.016 1.771 1.708 1.600 -0.093 -0.078 -0.059
0.005 0.005 0.003 0.003 0.005
2 6.794 1.844 -0.031 1.675 1.907 1.668 -0.084 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.771 1.854 -0.032 1.614 1.893 1.702 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.772 1.833 -0.032 1.795 1.699 1.736 -0.115 -0.083 -0.091
0.008 0.008 0.005 0.004 0.006
5 6.763 1.863 -0.034 1.613 1.869 1.703 -0.063 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
6 6.773 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.667 1.814 -0.017 1.775 1.702 1.605 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.795 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.672 1.817 -0.019 1.775 1.707 1.608 -0.097 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.796 1.845 -0.031 1.676 1.905 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.764 1.863 -0.034 1.615 1.869 1.703 -0.063 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
12 6.774 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.044 1.802 1.692 1.760 -0.111 -0.092 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.791 1.860 -0.040 1.743 1.740 1.760 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.800 1.861 -0.044 1.801 1.698 1.756 -0.111 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.793 1.860 -0.041 1.744 1.742 1.760 -0.098 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.799 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.040 1.743 1.740 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.788 1.861 -0.040 1.738 1.760 1.735 -0.098 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.823 1.863 -0.047 1.774 1.721 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.789 1.861 -0.040 1.736 1.764 1.734 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.824 1.862 -0.047 1.777 1.719 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.790 1.861 -0.040 1.736 1.764 1.735 -0.097 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.822 1.862 -0.046 1.776 1.717 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
49 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.778 1.750 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.809 1.855 -0.040 1.760 1.753 1.756 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.829 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.809 1.855 -0.040 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.757 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.288 0.461 0.257 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.243 0.193
14 11.211 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.199 0.239 0.263
15 11.284 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.244 0.194
16 11.207 0.366 0.236 1.969 1.984 1.974 1.978 1.973 0.005
0.002 0.008 0.006 0.006 0.200 0.238 0.261
17 11.284 0.457 0.257 1.982 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.237 0.243 0.194
18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.198 0.239 0.262
19 11.196 0.362 0.226 1.976 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.238 0.230 0.229
20 11.171 0.357 0.278 1.979 1.978 1.964 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.188 0.219 0.227
21 11.193 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.228
22 11.173 0.368 0.271 1.978 1.978 1.963 1.974 1.978 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
23 11.193 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.228
24 11.172 0.368 0.270 1.978 1.978 1.963 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
37 11.174 0.355 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.228 0.430 0.188 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
39 11.173 0.353 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.228 0.431 0.187 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.228
41 11.175 0.360 0.222 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.230 0.435 0.185 1.977 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
43 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.242
44 11.180 0.323 0.249 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
45 11.221 0.409 0.202 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.222 0.229 0.242
46 11.178 0.320 0.251 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.218 0.412 0.200 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.227 0.242
48 11.177 0.320 0.250 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
63 11.172 0.333 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.181 0.349 0.227 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
cgvc: Finished line minimization 19. Mean atomic displacement = 0.0034
* Maximum dynamic memory allocated = 351 MB
siesta: ==============================
Begin CG move = 47
==============================
outcoor: Atomic coordinates (fractional):
0.48393921 0.44214508 0.38824057 2 1 O
0.48433111 0.91004592 0.38054282 2 2 O
0.98425694 0.16622731 0.38060696 2 3 O
0.98488705 0.64741869 0.38202399 2 4 O
0.65117041 0.16284600 0.38230111 2 5 O
0.65110110 0.64655975 0.38218193 2 6 O
0.81891869 0.44529328 0.38873134 2 7 O
0.81800381 0.91094705 0.38060775 2 8 O
0.15038086 0.44320130 0.38809295 2 9 O
0.15075046 0.91105774 0.38063307 2 10 O
0.31770807 0.16266199 0.38227460 2 11 O
0.31717426 0.64628705 0.38202586 2 12 O
0.65081129 0.31067811 0.36535363 3 13 Zn
0.65150612 0.83841663 0.36991619 3 14 Zn
0.98448812 0.31855085 0.36562962 3 15 Zn
0.98442018 0.83801296 0.36982025 3 16 Zn
0.31776732 0.31067200 0.36539939 3 17 Zn
0.31720827 0.83835115 0.36989401 3 18 Zn
0.48439696 0.07803338 0.37006403 3 19 Zn
0.48434467 0.61499312 0.35954151 3 20 Zn
0.15069851 0.07845771 0.36991756 3 21 Zn
0.15081892 0.60681602 0.35961387 3 22 Zn
0.81800217 0.07841172 0.36990952 3 23 Zn
0.81799117 0.60679954 0.35982731 3 24 Zn
0.65101627 0.33493896 0.32504655 2 25 O
0.65077852 0.82703588 0.32592333 2 26 O
0.98427828 0.33577879 0.32491610 2 27 O
0.98437796 0.82722506 0.32576997 2 28 O
0.31777889 0.33491196 0.32505125 2 29 O
0.31795065 0.82702988 0.32592267 2 30 O
0.48442252 0.08403293 0.32452111 2 31 O
0.48444326 0.58329266 0.32048065 2 32 O
0.15134266 0.08332329 0.32431890 2 33 O
0.15120384 0.58292341 0.32031626 2 34 O
0.81734380 0.08335207 0.32431601 2 35 O
0.81747330 0.58289542 0.32053062 2 36 O
0.81766084 0.41214509 0.30872225 3 37 Zn
0.81766630 0.91411327 0.31111444 3 38 Zn
0.15114915 0.41202131 0.30867912 3 39 Zn
0.15108831 0.91409324 0.31110332 3 40 Zn
0.48439009 0.41230108 0.30883055 3 41 Zn
0.48437203 0.91457961 0.31121703 3 42 Zn
0.65107735 0.16166080 0.30903605 3 43 Zn
0.65111063 0.67202978 0.30689892 3 44 Zn
0.31767349 0.16167442 0.30905800 3 45 Zn
0.31770387 0.67196100 0.30690865 3 46 Zn
0.98437315 0.16186756 0.30936490 3 47 Zn
0.98422412 0.67189809 0.30702808 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31787326 0.51013533 0.40236133 1 133 Al
0.64955887 0.50985829 0.40227763 1 134 Al
0.98591001 0.51406295 0.40345851 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.4271 D
Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8769 -118191.9132 -118191.9326 0.0062 -3.9589
Dipole moment in unit cell = 0.0000 0.0000 -5.5260 D
Electric field for dipole correction = 0.000000 0.000000 0.001527 Ry/Bohr/e
siesta: 2 -118191.8792 -118191.8746 -118191.8940 0.0279 -3.9331
Dipole moment in unit cell = 0.0000 0.0000 -5.4533 D
Electric field for dipole correction = 0.000000 0.000000 0.001507 Ry/Bohr/e
siesta: 3 -118191.8763 -118191.9027 -118191.9221 0.0037 -3.9521
Dipole moment in unit cell = 0.0000 0.0000 -5.4436 D
Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e
siesta: 4 -118191.8763 -118191.8941 -118191.9135 0.0011 -3.9534
Dipole moment in unit cell = 0.0000 0.0000 -5.4380 D
Electric field for dipole correction = 0.000000 0.000000 0.001503 Ry/Bohr/e
siesta: 5 -118191.8764 -118191.8844 -118191.9038 0.0008 -3.9538
Dipole moment in unit cell = 0.0000 0.0000 -5.4434 D
Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e
siesta: 6 -118191.8764 -118191.8780 -118191.8973 0.0004 -3.9547
Dipole moment in unit cell = 0.0000 0.0000 -5.4442 D
Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8777
siesta: Atomic forces (eV/Ang):
1 -0.001030 0.017807 0.020471
2 0.003766 -0.026935 -0.011024
3 0.003963 0.032959 -0.012153
4 -0.005889 0.024227 -0.021231
5 -0.011313 0.029092 -0.035130
6 0.000364 0.009303 -0.005606
7 0.001173 -0.001901 -0.012239
8 0.002290 -0.023761 -0.015275
9 0.003841 0.010531 -0.007964
10 0.004091 -0.032540 -0.021392
11 0.003550 0.030754 -0.031723
12 0.006183 0.018511 0.011705
13 -0.004249 -0.045832 0.041455
14 0.002539 -0.011391 -0.017747
15 0.002152 -0.011463 0.022095
16 0.003830 0.014089 0.010753
17 0.004669 -0.027686 0.020538
18 -0.016282 0.005373 -0.002354
19 0.002429 -0.012983 0.003948
20 0.000980 0.005214 0.002316
21 0.013511 -0.021327 0.003055
22 -0.000807 -0.010150 -0.009776
23 -0.009245 -0.017128 0.002853
24 -0.002104 -0.008546 -0.010502
25 0.004335 -0.000528 -0.004758
26 0.004557 -0.010901 -0.024629
27 0.012089 -0.002460 -0.006393
28 0.000278 0.005473 0.016655
29 -0.005382 -0.000600 -0.005212
30 -0.003315 -0.011873 -0.025017
31 -0.002558 0.008002 -0.027284
32 -0.000099 -0.003136 0.008034
33 0.013283 0.006826 -0.015103
34 -0.006861 -0.015469 -0.003112
35 -0.009256 0.005906 -0.013614
36 0.001046 -0.006352 -0.027954
37 -0.001229 -0.003561 0.002705
38 -0.003738 -0.010085 -0.002318
39 -0.017239 -0.006190 0.011214
40 -0.000314 -0.009502 -0.000493
41 -0.007087 -0.006178 0.008426
42 -0.000609 -0.012039 -0.022169
43 -0.003687 0.001341 0.002308
44 0.007659 -0.003379 -0.008816
45 0.003425 0.002022 0.003562
46 -0.002807 0.017601 0.001801
47 -0.001264 0.002561 -0.028619
48 0.005514 0.004822 -0.004861
49 -0.015311 -0.003510 0.384560
50 -0.009538 -0.132763 0.815566
51 0.011853 -0.012120 0.366159
52 0.007513 -0.127633 0.817079
53 0.003569 -0.011684 0.439906
54 0.003341 -0.119726 0.848843
55 -0.011080 0.181763 0.717413
56 0.002874 -0.044857 0.060008
57 -0.004772 0.177448 0.680076
58 -0.009345 -0.059134 -0.019616
59 0.009107 0.180582 0.713187
60 0.003223 -0.045617 0.008558
61 0.004508 -0.050218 0.046345
62 -0.001821 0.029989 -0.159949
63 0.003399 -0.053516 0.025279
64 -0.002399 0.035920 -0.164602
65 0.000759 -0.053331 0.046870
66 0.011252 0.033995 -0.151584
67 -0.005275 -0.199213 -0.301946
68 -0.004767 0.214768 -0.183252
69 0.004313 -0.217811 -0.282043
70 0.002734 0.217655 -0.177033
71 0.004728 -0.198036 -0.302020
72 0.004838 0.227238 -0.186916
73 -0.001432 0.021551 -0.009460
74 -0.002064 -0.009567 0.106618
75 0.002161 0.022380 -0.002133
76 0.004876 -0.009829 0.112529
77 0.003722 0.021145 -0.010834
78 0.002112 -0.011840 0.101144
79 0.001920 0.045127 0.106506
80 0.001971 -0.041440 0.042662
81 -0.000050 0.046569 0.099703
82 -0.000332 -0.041111 0.040379
83 0.000843 0.043825 0.109716
84 -0.000105 -0.044062 0.049836
85 0.000679 -0.005595 0.069510
86 0.001676 0.085184 0.025153
87 -0.003624 -0.001011 0.072340
88 -0.004763 0.084327 0.028832
89 0.000825 -0.008103 0.072142
90 0.000111 0.084168 0.029116
91 -0.000492 -0.030341 -0.162524
92 -0.000973 -0.009972 -0.118594
93 0.002124 -0.031819 -0.168366
94 0.002015 -0.011047 -0.118705
95 -0.002568 -0.033162 -0.171847
96 -0.001581 -0.006040 -0.116972
97 0.000599 0.033783 0.164034
98 0.001337 0.009028 0.179918
99 -0.000280 0.034467 0.164337
100 0.000071 0.009667 0.179731
101 0.000248 0.033419 0.164807
102 0.000226 0.009134 0.180722
103 0.001790 -0.015318 0.041197
104 0.001866 -0.023382 0.017532
105 -0.001000 -0.015201 0.039771
106 -0.000667 -0.022797 0.015645
107 -0.000395 -0.014174 0.040340
108 -0.000051 -0.022219 0.018741
109 -0.000250 -0.172612 -0.168471
110 -0.000029 -0.162623 -0.182758
111 -0.000077 -0.171742 -0.168433
112 -0.000231 -0.162140 -0.182110
113 -0.000755 -0.171089 -0.169260
114 -0.000667 -0.162789 -0.182590
115 -0.000221 0.056987 -0.209185
116 -0.000988 0.080411 -0.203536
117 -0.000347 0.056717 -0.208345
118 -0.000682 0.078709 -0.204734
119 0.000261 0.054500 -0.210018
120 -0.000201 0.079976 -0.203247
121 -0.000063 0.070733 -0.342453
122 -0.000164 0.062204 -0.337759
123 -0.000029 0.071679 -0.336887
124 0.000214 0.063092 -0.334453
125 -0.000005 0.070127 -0.350404
126 0.000167 0.060893 -0.349142
127 -0.000017 -0.029363 -0.205039
128 0.000024 -0.030783 -0.207182
129 0.000032 -0.030210 -0.209978
130 -0.000050 -0.031243 -0.209389
131 -0.000001 -0.028254 -0.196740
132 -0.000040 -0.029179 -0.195581
133 -0.006053 -0.007794 0.000662
134 0.009020 -0.002942 -0.012610
135 -0.005597 -0.006526 0.005201
----------------------------------------
Tot 0.012905 -0.348812 -0.380602
----------------------------------------
Max 0.848843
Res 0.131404 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.045832 constrained
Stress-tensor-Voigt (kbar): -17.76 -17.01 -8.27 0.01 -0.70 -0.01
(Free)E + p*V (eV/cell) -118144.4223
Target enthalpy (eV/cell) -118191.8971
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.326 0.916 0.020 0.212 0.334 0.215 0.069 0.037 0.094
0.097 0.063 0.088 0.091 0.089
134 2.318 0.906 0.020 0.213 0.326 0.214 0.070 0.038 0.095
0.099 0.064 0.089 0.092 0.091
135 2.344 0.948 0.019 0.211 0.347 0.222 0.065 0.036 0.085
0.091 0.061 0.088 0.085 0.084
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.666 1.811 -0.015 1.771 1.707 1.600 -0.093 -0.077 -0.059
0.005 0.005 0.003 0.003 0.005
2 6.794 1.844 -0.031 1.675 1.906 1.668 -0.083 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.772 1.854 -0.032 1.615 1.893 1.702 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.774 1.833 -0.032 1.796 1.700 1.736 -0.115 -0.084 -0.092
0.008 0.008 0.005 0.004 0.006
5 6.762 1.863 -0.034 1.613 1.869 1.703 -0.063 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
6 6.774 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.667 1.814 -0.017 1.775 1.701 1.605 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.795 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.671 1.817 -0.019 1.774 1.707 1.607 -0.097 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.795 1.845 -0.031 1.675 1.905 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.764 1.863 -0.034 1.615 1.869 1.702 -0.064 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
12 6.775 1.832 -0.031 1.796 1.704 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.044 1.802 1.692 1.760 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.791 1.860 -0.040 1.743 1.739 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.800 1.861 -0.044 1.801 1.699 1.756 -0.111 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.792 1.860 -0.041 1.743 1.742 1.760 -0.098 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.800 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.040 1.743 1.739 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.789 1.861 -0.040 1.738 1.761 1.736 -0.098 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.823 1.863 -0.047 1.774 1.721 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.790 1.861 -0.040 1.737 1.765 1.734 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.824 1.862 -0.047 1.777 1.720 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.790 1.861 -0.040 1.737 1.765 1.735 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.823 1.862 -0.047 1.776 1.718 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
49 6.830 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.829 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.809 1.855 -0.040 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.836 1.856 -0.045 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.289 0.463 0.256 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.242 0.193
14 11.210 0.367 0.239 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.198 0.239 0.263
15 11.283 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.243 0.194
16 11.208 0.368 0.235 1.969 1.984 1.974 1.978 1.973 0.005
0.002 0.008 0.006 0.006 0.200 0.238 0.261
17 11.285 0.459 0.256 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.242 0.193
18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.973 0.005
0.002 0.008 0.007 0.006 0.198 0.239 0.263
19 11.196 0.361 0.226 1.976 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.238 0.230 0.229
20 11.171 0.357 0.278 1.979 1.978 1.964 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.188 0.219 0.227
21 11.193 0.361 0.224 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.228
22 11.172 0.367 0.272 1.978 1.978 1.963 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
23 11.192 0.361 0.224 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.228
24 11.172 0.368 0.270 1.978 1.978 1.963 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
37 11.174 0.354 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.228 0.431 0.188 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.228
39 11.174 0.354 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.228 0.431 0.188 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.228
41 11.175 0.359 0.222 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.231 0.435 0.186 1.977 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
43 11.220 0.408 0.203 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.242
44 11.179 0.322 0.250 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
45 11.220 0.409 0.203 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.242
46 11.178 0.319 0.251 1.977 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.218 0.411 0.200 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.227 0.242
48 11.177 0.319 0.251 1.977 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.005 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.181 0.349 0.227 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 352 MB
siesta: ==============================
Begin CG move = 48
==============================
outcoor: Atomic coordinates (fractional):
0.48394200 0.44212628 0.38823082 2 1 O
0.48433101 0.91001872 0.38054519 2 2 O
0.98425794 0.16625048 0.38061218 2 3 O
0.98490308 0.64744072 0.38203161 2 4 O
0.65116872 0.16285606 0.38230733 2 5 O
0.65108861 0.64656349 0.38218957 2 6 O
0.81890414 0.44529820 0.38873429 2 7 O
0.81800778 0.91094261 0.38060756 2 8 O
0.15038877 0.44320689 0.38809494 2 9 O
0.15074715 0.91105814 0.38063373 2 10 O
0.31770840 0.16267344 0.38228124 2 11 O
0.31717306 0.64628202 0.38203008 2 12 O
0.65079869 0.31065661 0.36535947 3 13 Zn
0.65151401 0.83841108 0.36991894 3 14 Zn
0.98449029 0.31854049 0.36562855 3 15 Zn
0.98442161 0.83802863 0.36981715 3 16 Zn
0.31778295 0.31065239 0.36540357 3 17 Zn
0.31719367 0.83835601 0.36989743 3 18 Zn
0.48439961 0.07802143 0.37007551 3 19 Zn
0.48434331 0.61500298 0.35954381 3 20 Zn
0.15070416 0.07845916 0.36992135 3 21 Zn
0.15081200 0.60679930 0.35961370 3 22 Zn
0.81799812 0.07841058 0.36991308 3 23 Zn
0.81799441 0.60678986 0.35983860 3 24 Zn
0.65101804 0.33493793 0.32505206 2 25 O
0.65077601 0.82703971 0.32591682 2 26 O
0.98428123 0.33578876 0.32491361 2 27 O
0.98438154 0.82720205 0.32577676 2 28 O
0.31777980 0.33490860 0.32505507 2 29 O
0.31795121 0.82702881 0.32592194 2 30 O
0.48442107 0.08404494 0.32452610 2 31 O
0.48444260 0.58329265 0.32048302 2 32 O
0.15134508 0.08331229 0.32432159 2 33 O
0.15120236 0.58290815 0.32031597 2 34 O
0.81734361 0.08334046 0.32431820 2 35 O
0.81747343 0.58288383 0.32054025 2 36 O
0.81764966 0.41214519 0.30872080 3 37 Zn
0.81767155 0.91409741 0.31111724 3 38 Zn
0.15115393 0.41201892 0.30868173 3 39 Zn
0.15108446 0.91407525 0.31110839 3 40 Zn
0.48438680 0.41229825 0.30883179 3 41 Zn
0.48436882 0.91458493 0.31121633 3 42 Zn
0.65107310 0.16165711 0.30904051 3 43 Zn
0.65111636 0.67202579 0.30690118 3 44 Zn
0.31767748 0.16167020 0.30906191 3 45 Zn
0.31770735 0.67196724 0.30691058 3 46 Zn
0.98437199 0.16187360 0.30936013 3 47 Zn
0.98421898 0.67189686 0.30702975 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31787707 0.51010691 0.40236046 1 133 Al
0.64954560 0.50984272 0.40228197 1 134 Al
0.98591117 0.51403738 0.40345757 1 135 Al
superc: Internal auxiliary supercell: 3 x 2 x 1 = 6
superc: Number of atoms, orbitals, and projectors: 810 10962 12708
outcell: Unit cell vectors (Ang):
9.750300 0.000000 0.000000
0.000000 11.258600 0.000000
0.000000 0.000000 48.291120
outcell: Cell vector modules (Ang) : 9.750300 11.258600 48.291120
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 -5.4446 D
Electric field for dipole correction = 0.000000 0.000000 0.001505 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -118191.8764 -118191.8742 -118191.8935 0.0006 -3.9541
Dipole moment in unit cell = 0.0000 0.0000 -5.4268 D
Electric field for dipole correction = 0.000000 0.000000 0.001500 Ry/Bohr/e
siesta: 2 -118191.8765 -118191.8764 -118191.8957 0.0039 -3.9555
Dipole moment in unit cell = 0.0000 0.0000 -5.4403 D
Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e
siesta: 3 -118191.8763 -118191.8747 -118191.8940 0.0006 -3.9544
Dipole moment in unit cell = 0.0000 0.0000 -5.4414 D
Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e
siesta: 4 -118191.8763 -118191.8754 -118191.8948 0.0001 -3.9541
Dipole moment in unit cell = 0.0000 0.0000 -5.4413 D
Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e
siesta: E_KS(eV) = -118191.8754
siesta: Atomic forces (eV/Ang):
1 -0.000684 0.017346 0.024903
2 0.003905 -0.025465 -0.010420
3 0.003772 0.028890 -0.012480
4 -0.006810 0.020442 -0.022841
5 -0.011049 0.025060 -0.034217
6 0.000662 0.006979 -0.006133
7 0.001534 -0.004805 -0.013164
8 0.002161 -0.022821 -0.015002
9 0.002956 0.006843 -0.009717
10 0.003393 -0.031590 -0.021437
11 0.004010 0.027086 -0.031438
12 0.006578 0.017951 0.010564
13 -0.002658 -0.039819 0.035610
14 0.001198 -0.010728 -0.019348
15 0.001940 -0.007500 0.020833
16 0.001407 0.007102 0.012992
17 0.002698 -0.022778 0.017523
18 -0.013980 0.003222 -0.004328
19 0.001759 -0.012032 0.000962
20 0.001203 0.003999 0.002432
21 0.012555 -0.020548 0.002215
22 0.000805 -0.007192 -0.008778
23 -0.008309 -0.016073 0.001961
24 -0.003971 -0.006270 -0.015344
25 0.003396 -0.000788 -0.004670
26 0.004368 -0.010635 -0.022150
27 0.011108 -0.003505 -0.005491
28 0.000119 0.007333 0.015698
29 -0.004928 -0.000917 -0.004612
30 -0.003143 -0.011128 -0.024031
31 -0.002328 0.006125 -0.027629
32 -0.000109 -0.003000 0.007944
33 0.012691 0.007221 -0.015686
34 -0.007027 -0.013920 -0.002835
35 -0.009073 0.006340 -0.014244
36 0.001623 -0.005655 -0.028800
37 0.000480 -0.004209 0.004374
38 -0.003346 -0.008741 -0.003186
39 -0.017845 -0.006524 0.010044
40 0.001717 -0.008103 -0.003329
41 -0.006244 -0.006051 0.008894
42 -0.000514 -0.011314 -0.021429
43 -0.002591 0.002754 -0.000063
44 0.007837 -0.004232 -0.009175
45 0.002141 0.002607 0.002403
46 -0.003545 0.015765 0.000915
47 -0.000897 0.000555 -0.024979
48 0.005389 0.003232 -0.004960
49 -0.014958 -0.003729 0.384204
50 -0.009860 -0.132846 0.815927
51 0.011528 -0.012146 0.366919
52 0.007568 -0.127772 0.817443
53 0.003355 -0.011697 0.440003
54 0.003509 -0.119812 0.849292
55 -0.010950 0.181353 0.717798
56 0.002603 -0.044295 0.060774
57 -0.004826 0.177590 0.679911
58 -0.009189 -0.059430 -0.019017
59 0.009023 0.180298 0.713521
60 0.003379 -0.045347 0.009440
61 0.004312 -0.050418 0.046318
62 -0.002009 0.030043 -0.159771
63 0.003315 -0.053326 0.025381
64 -0.002347 0.035889 -0.164355
65 0.001041 -0.053549 0.046936
66 0.011401 0.033767 -0.151432
67 -0.005387 -0.199201 -0.301576
68 -0.004936 0.214827 -0.183262
69 0.004600 -0.217499 -0.282248
70 0.002730 0.217786 -0.176651
71 0.004561 -0.198058 -0.301647
72 0.005014 0.227203 -0.187101
73 -0.001360 0.021549 -0.009120
74 -0.002019 -0.009555 0.106888
75 0.002162 0.022411 -0.001915
76 0.004894 -0.009875 0.112774
77 0.003649 0.021157 -0.010517
78 0.002041 -0.011776 0.101344
79 0.001973 0.045040 0.106713
80 0.001931 -0.041391 0.042827
81 -0.000112 0.046505 0.099979
82 -0.000351 -0.041092 0.040592
83 0.000853 0.043767 0.110002
84 -0.000068 -0.044042 0.050041
85 0.000690 -0.005600 0.069233
86 0.001696 0.085195 0.024929
87 -0.003628 -0.001016 0.072102
88 -0.004747 0.084316 0.028686
89 0.000808 -0.008121 0.071889
90 0.000075 0.084172 0.028913
91 -0.000465 -0.030315 -0.162628
92 -0.000967 -0.009988 -0.118776
93 0.002124 -0.031801 -0.168522
94 0.002013 -0.011053 -0.118873
95 -0.002592 -0.033155 -0.172005
96 -0.001587 -0.006066 -0.117072
97 0.000600 0.033798 0.164101
98 0.001306 0.009031 0.179965
99 -0.000284 0.034464 0.164400
100 0.000060 0.009676 0.179784
101 0.000252 0.033440 0.164874
102 0.000244 0.009127 0.180777
103 0.001797 -0.015344 0.041259
104 0.001864 -0.023404 0.017593
105 -0.000995 -0.015221 0.039829
106 -0.000671 -0.022791 0.015684
107 -0.000410 -0.014204 0.040393
108 -0.000050 -0.022225 0.018781
109 -0.000253 -0.172624 -0.168573
110 -0.000028 -0.162632 -0.182856
111 -0.000075 -0.171761 -0.168544
112 -0.000227 -0.162152 -0.182202
113 -0.000756 -0.171108 -0.169377
114 -0.000668 -0.162801 -0.182710
115 -0.000218 0.056998 -0.209276
116 -0.000987 0.080424 -0.203621
117 -0.000354 0.056727 -0.208434
118 -0.000680 0.078720 -0.204806
119 0.000259 0.054516 -0.210102
120 -0.000204 0.079983 -0.203318
121 -0.000071 0.070751 -0.342404
122 -0.000162 0.062226 -0.337714
123 -0.000029 0.071697 -0.336835
124 0.000215 0.063106 -0.334407
125 -0.000007 0.070144 -0.350358
126 0.000160 0.060910 -0.349093
127 -0.000017 -0.029370 -0.205106
128 0.000024 -0.030791 -0.207249
129 0.000031 -0.030217 -0.210045
130 -0.000049 -0.031252 -0.209456
131 -0.000000 -0.028261 -0.196806
132 -0.000039 -0.029187 -0.195648
133 -0.006698 -0.002907 0.001450
134 0.009701 0.000365 -0.015249
135 -0.004306 -0.001672 0.008525
----------------------------------------
Tot 0.013117 -0.344413 -0.394132
----------------------------------------
Max 0.849292
Res 0.131406 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.039819 constrained
Stress-tensor-Voigt (kbar): -17.76 -17.01 -8.27 0.00 -0.70 -0.01
(Free)E + p*V (eV/cell) -118144.4289
Target enthalpy (eV/cell) -118191.8948
mulliken: Mulliken Atomic and Orbital Populations:
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
133 2.326 0.916 0.020 0.212 0.334 0.215 0.069 0.038 0.094
0.097 0.063 0.088 0.091 0.089
134 2.318 0.906 0.020 0.213 0.326 0.214 0.070 0.038 0.095
0.099 0.064 0.089 0.092 0.091
135 2.344 0.948 0.019 0.211 0.347 0.222 0.065 0.036 0.085
0.091 0.061 0.088 0.085 0.084
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 6.666 1.811 -0.015 1.771 1.707 1.600 -0.093 -0.077 -0.059
0.005 0.005 0.003 0.003 0.005
2 6.793 1.844 -0.031 1.674 1.906 1.668 -0.083 -0.145 -0.070
0.007 0.006 0.004 0.006 0.006
3 6.772 1.854 -0.032 1.615 1.893 1.701 -0.065 -0.138 -0.086
0.005 0.006 0.004 0.007 0.007
4 6.774 1.833 -0.032 1.796 1.700 1.736 -0.115 -0.084 -0.092
0.008 0.008 0.005 0.004 0.006
5 6.762 1.863 -0.034 1.613 1.869 1.703 -0.063 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
6 6.774 1.832 -0.031 1.795 1.703 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
7 6.667 1.814 -0.017 1.775 1.701 1.605 -0.095 -0.078 -0.061
0.005 0.005 0.003 0.003 0.005
8 6.795 1.845 -0.031 1.675 1.906 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
9 6.671 1.817 -0.019 1.774 1.707 1.607 -0.097 -0.080 -0.062
0.006 0.005 0.003 0.003 0.005
10 6.795 1.845 -0.031 1.675 1.905 1.670 -0.083 -0.145 -0.071
0.007 0.006 0.004 0.006 0.006
11 6.763 1.863 -0.034 1.615 1.869 1.702 -0.064 -0.134 -0.085
0.005 0.006 0.005 0.007 0.007
12 6.775 1.832 -0.031 1.796 1.704 1.734 -0.115 -0.084 -0.091
0.008 0.008 0.005 0.004 0.006
25 6.799 1.861 -0.044 1.802 1.692 1.760 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
26 6.791 1.860 -0.040 1.743 1.739 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
27 6.800 1.861 -0.044 1.801 1.699 1.756 -0.111 -0.094 -0.100
0.006 0.007 0.006 0.007 0.006
28 6.792 1.860 -0.041 1.743 1.742 1.759 -0.098 -0.105 -0.102
0.006 0.007 0.006 0.008 0.006
29 6.800 1.861 -0.044 1.802 1.693 1.759 -0.111 -0.093 -0.101
0.006 0.007 0.006 0.007 0.006
30 6.791 1.860 -0.040 1.743 1.739 1.761 -0.098 -0.104 -0.102
0.006 0.007 0.006 0.008 0.006
31 6.789 1.861 -0.040 1.738 1.761 1.736 -0.098 -0.107 -0.093
0.006 0.007 0.006 0.007 0.006
32 6.823 1.863 -0.047 1.774 1.721 1.790 -0.108 -0.094 -0.110
0.007 0.007 0.006 0.008 0.007
33 6.790 1.861 -0.040 1.737 1.765 1.734 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
34 6.824 1.862 -0.047 1.777 1.719 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
35 6.790 1.861 -0.040 1.737 1.765 1.735 -0.097 -0.108 -0.093
0.006 0.007 0.006 0.007 0.006
36 6.823 1.862 -0.047 1.776 1.718 1.790 -0.108 -0.094 -0.110
0.007 0.008 0.006 0.008 0.007
49 6.829 1.854 -0.043 1.777 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
50 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
51 6.830 1.854 -0.043 1.778 1.750 1.773 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
52 6.810 1.855 -0.041 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
53 6.829 1.854 -0.043 1.777 1.749 1.772 -0.107 -0.102 -0.107
0.007 0.008 0.006 0.008 0.007
54 6.809 1.855 -0.040 1.760 1.753 1.757 -0.102 -0.104 -0.101
0.007 0.007 0.006 0.007 0.006
55 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
56 6.835 1.856 -0.045 1.776 1.759 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
57 6.814 1.856 -0.042 1.757 1.755 1.765 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
58 6.835 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
59 6.815 1.856 -0.042 1.758 1.755 1.766 -0.102 -0.107 -0.103
0.007 0.007 0.006 0.008 0.007
60 6.836 1.855 -0.044 1.776 1.758 1.774 -0.108 -0.105 -0.107
0.007 0.008 0.006 0.008 0.007
73 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
74 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
75 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.106
0.006 0.008 0.006 0.009 0.007
76 6.832 1.854 -0.043 1.773 1.762 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
77 6.832 1.855 -0.044 1.771 1.765 1.768 -0.108 -0.106 -0.105
0.006 0.008 0.006 0.009 0.007
78 6.832 1.854 -0.043 1.774 1.761 1.770 -0.108 -0.106 -0.106
0.007 0.008 0.006 0.009 0.007
79 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
80 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
81 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
82 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
83 6.819 1.855 -0.042 1.768 1.746 1.770 -0.105 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
84 6.818 1.855 -0.042 1.765 1.748 1.770 -0.104 -0.102 -0.106
0.007 0.008 0.005 0.007 0.006
97 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
98 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
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 6.856 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
101 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
102 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
103 6.784 1.864 -0.043 1.736 1.730 1.761 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
104 6.784 1.864 -0.043 1.736 1.731 1.760 -0.096 -0.096 -0.102
0.006 0.008 0.005 0.006 0.006
105 6.784 1.864 -0.043 1.736 1.730 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 1.761 -0.096 -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 11.289 0.463 0.256 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.242 0.193
14 11.211 0.367 0.239 1.968 1.984 1.974 1.978 1.972 0.005
0.002 0.008 0.007 0.006 0.198 0.239 0.263
15 11.283 0.460 0.245 1.982 1.968 1.967 1.983 1.964 0.006
0.009 0.010 0.006 0.005 0.240 0.243 0.194
16 11.208 0.368 0.235 1.969 1.984 1.974 1.978 1.973 0.005
0.002 0.008 0.006 0.006 0.200 0.238 0.261
17 11.285 0.458 0.256 1.983 1.964 1.967 1.983 1.964 0.006
0.009 0.010 0.007 0.005 0.238 0.242 0.193
18 11.210 0.367 0.238 1.968 1.984 1.974 1.978 1.973 0.005
0.002 0.008 0.007 0.006 0.198 0.239 0.263
19 11.196 0.361 0.226 1.976 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.006 0.238 0.230 0.229
20 11.171 0.357 0.278 1.979 1.978 1.964 1.974 1.976 0.004
0.007 0.008 0.009 0.005 0.188 0.219 0.227
21 11.193 0.362 0.224 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.228
22 11.172 0.367 0.272 1.978 1.978 1.963 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
23 11.193 0.361 0.224 1.975 1.980 1.975 1.981 1.972 0.006
0.004 0.007 0.004 0.007 0.237 0.230 0.228
24 11.172 0.368 0.270 1.978 1.978 1.963 1.974 1.977 0.003
0.007 0.008 0.008 0.005 0.191 0.216 0.224
37 11.174 0.354 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
38 11.228 0.431 0.188 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.228
39 11.173 0.354 0.225 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.229 0.228
40 11.228 0.431 0.188 1.978 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.227 0.228
41 11.175 0.359 0.222 1.978 1.979 1.973 1.979 1.976 0.005
0.005 0.007 0.006 0.006 0.225 0.228 0.228
42 11.230 0.435 0.185 1.977 1.980 1.977 1.980 1.976 0.006
0.005 0.007 0.005 0.006 0.238 0.226 0.228
43 11.220 0.408 0.203 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.242
44 11.180 0.322 0.250 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
45 11.220 0.409 0.203 1.977 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.006 0.006 0.221 0.229 0.242
46 11.178 0.319 0.251 1.977 1.978 1.973 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
47 11.218 0.411 0.200 1.976 1.980 1.976 1.979 1.978 0.005
0.005 0.007 0.005 0.006 0.221 0.227 0.242
48 11.177 0.319 0.251 1.977 1.978 1.972 1.980 1.977 0.005
0.005 0.006 0.004 0.005 0.234 0.236 0.227
61 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
62 11.162 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
63 11.172 0.333 0.235 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
64 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
65 11.172 0.334 0.234 1.976 1.980 1.974 1.980 1.976 0.005
0.005 0.006 0.004 0.005 0.231 0.230 0.231
66 11.161 0.317 0.244 1.976 1.980 1.974 1.981 1.976 0.005
0.005 0.006 0.004 0.005 0.228 0.229 0.231
67 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
68 11.181 0.348 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
69 11.175 0.342 0.230 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
70 11.181 0.349 0.227 1.976 1.980 1.974 1.979 1.977 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
71 11.175 0.342 0.231 1.977 1.980 1.974 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.232 0.232 0.226
72 11.181 0.349 0.227 1.976 1.980 1.974 1.980 1.976 0.005
0.004 0.006 0.005 0.006 0.228 0.232 0.232
85 11.171 0.322 0.243 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 0.232 0.233 0.231
87 11.171 0.321 0.243 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 0.232 0.233 0.231
89 11.171 0.321 0.243 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 0.232 0.233 0.231
91 11.183 0.372 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
92 11.183 0.372 0.212 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 0.212 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
94 11.183 0.372 0.212 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
95 11.183 0.371 0.213 1.978 1.978 1.975 1.978 1.977 0.005
0.005 0.007 0.006 0.005 0.227 0.229 0.228
96 11.183 0.372 0.212 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 0.196 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
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 0.196 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
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 0.196 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
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 0.200 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 1.981 1.979 1.979 1.984 1.977 0.008
0.005 0.003 0.006 0.007 0.222 0.200 0.221
Species: H
Atom Qatom Qorb
1s 1s 1Ppy 1Ppz 1Ppx
127 1.097 0.413 0.486 0.059 0.077 0.061
128 1.097 0.413 0.486 0.059 0.077 0.061
129 1.097 0.413 0.486 0.059 0.077 0.061
130 1.097 0.413 0.486 0.059 0.077 0.061
131 1.096 0.413 0.486 0.059 0.077 0.061
132 1.096 0.413 0.486 0.059 0.077 0.061
mulliken: Qtot = 1131.000
* Maximum dynamic memory allocated = 353 MB
outcoor: Relaxed atomic coordinates (fractional):
0.48394200 0.44212628 0.38823082 2 1 O
0.48433101 0.91001872 0.38054519 2 2 O
0.98425794 0.16625048 0.38061218 2 3 O
0.98490308 0.64744072 0.38203161 2 4 O
0.65116872 0.16285606 0.38230733 2 5 O
0.65108861 0.64656349 0.38218957 2 6 O
0.81890414 0.44529820 0.38873429 2 7 O
0.81800778 0.91094261 0.38060756 2 8 O
0.15038877 0.44320689 0.38809494 2 9 O
0.15074715 0.91105814 0.38063373 2 10 O
0.31770840 0.16267344 0.38228124 2 11 O
0.31717306 0.64628202 0.38203008 2 12 O
0.65079869 0.31065661 0.36535947 3 13 Zn
0.65151401 0.83841108 0.36991894 3 14 Zn
0.98449029 0.31854049 0.36562855 3 15 Zn
0.98442161 0.83802863 0.36981715 3 16 Zn
0.31778295 0.31065239 0.36540357 3 17 Zn
0.31719367 0.83835601 0.36989743 3 18 Zn
0.48439961 0.07802143 0.37007551 3 19 Zn
0.48434331 0.61500298 0.35954381 3 20 Zn
0.15070416 0.07845916 0.36992135 3 21 Zn
0.15081200 0.60679930 0.35961370 3 22 Zn
0.81799812 0.07841058 0.36991308 3 23 Zn
0.81799441 0.60678986 0.35983860 3 24 Zn
0.65101804 0.33493793 0.32505206 2 25 O
0.65077601 0.82703971 0.32591682 2 26 O
0.98428123 0.33578876 0.32491361 2 27 O
0.98438154 0.82720205 0.32577676 2 28 O
0.31777980 0.33490860 0.32505507 2 29 O
0.31795121 0.82702881 0.32592194 2 30 O
0.48442107 0.08404494 0.32452610 2 31 O
0.48444260 0.58329265 0.32048302 2 32 O
0.15134508 0.08331229 0.32432159 2 33 O
0.15120236 0.58290815 0.32031597 2 34 O
0.81734361 0.08334046 0.32431820 2 35 O
0.81747343 0.58288383 0.32054025 2 36 O
0.81764966 0.41214519 0.30872080 3 37 Zn
0.81767155 0.91409741 0.31111724 3 38 Zn
0.15115393 0.41201892 0.30868173 3 39 Zn
0.15108446 0.91407525 0.31110839 3 40 Zn
0.48438680 0.41229825 0.30883179 3 41 Zn
0.48436882 0.91458493 0.31121633 3 42 Zn
0.65107310 0.16165711 0.30904051 3 43 Zn
0.65111636 0.67202579 0.30690118 3 44 Zn
0.31767748 0.16167020 0.30906191 3 45 Zn
0.31770735 0.67196724 0.30691058 3 46 Zn
0.98437199 0.16187360 0.30936013 3 47 Zn
0.98421898 0.67189686 0.30702975 3 48 Zn
0.81770449 0.41979898 0.26738811 2 49 O
0.81770047 0.91981995 0.26739269 2 50 O
0.15103262 0.41981411 0.26738434 2 51 O
0.15101920 0.91979804 0.26738546 2 52 O
0.48434681 0.41977865 0.26739505 2 53 O
0.48435429 0.91978456 0.26739562 2 54 O
0.65106106 0.17119090 0.26598039 2 55 O
0.65103845 0.67116467 0.26596033 2 56 O
0.98440000 0.17127269 0.26620172 2 57 O
0.98439024 0.67128466 0.26616487 2 58 O
0.31770592 0.17118889 0.26600145 2 59 O
0.31770029 0.67120133 0.26603591 2 60 O
0.81785604 0.08585028 0.25318465 3 61 Zn
0.81782626 0.58584536 0.25317597 3 62 Zn
0.48436129 0.08572978 0.25317119 3 63 Zn
0.48433814 0.58573550 0.25317118 3 64 Zn
0.15089631 0.08587663 0.25318598 3 65 Zn
0.15093456 0.58587068 0.25318250 3 66 Zn
0.31770291 0.33905248 0.25287577 3 67 Zn
0.31770080 0.83904706 0.25288041 3 68 Zn
0.98434679 0.33899844 0.25288698 3 69 Zn
0.98434394 0.83898309 0.25288924 3 70 Zn
0.65102127 0.33907182 0.25287449 3 71 Zn
0.65102520 0.83903062 0.25287686 3 72 Zn
0.81773622 0.08291934 0.21197944 2 73 O
0.81774619 0.58291281 0.21196733 2 74 O
0.48435519 0.08289726 0.21195359 2 75 O
0.48433033 0.58290517 0.21195140 2 76 O
0.15099315 0.08292207 0.21198131 2 77 O
0.15100162 0.58293520 0.21198228 2 78 O
0.31768553 0.34255540 0.21108109 2 79 O
0.31769460 0.84256000 0.21108650 2 80 O
0.98436870 0.34252698 0.21110121 2 81 O
0.98436541 0.84253534 0.21109754 2 82 O
0.65102584 0.34257251 0.21107718 2 83 O
0.65102916 0.84259429 0.21107191 2 84 O
0.98436805 0.17160526 0.20047372 3 85 Zn
0.98436924 0.67160923 0.20047100 3 86 Zn
0.31770246 0.17159840 0.20048044 3 87 Zn
0.31770266 0.67160772 0.20047832 3 88 Zn
0.65104576 0.17160304 0.20048609 3 89 Zn
0.65104372 0.67160307 0.20048718 3 90 Zn
0.15102567 0.42094907 0.19480246 3 91 Zn
0.15103192 0.92095083 0.19480859 3 92 Zn
0.81770908 0.42094306 0.19480601 3 93 Zn
0.81770982 0.92095751 0.19480539 3 94 Zn
0.48437366 0.42094667 0.19480358 3 95 Zn
0.48436878 0.92094669 0.19479981 3 96 Zn
0.31769187 0.17258373 0.15972293 2 97 O
0.31768135 0.67258546 0.15972226 2 98 O
0.98438037 0.17257757 0.15971886 2 99 O
0.98437619 0.67258287 0.15971748 2 100 O
0.65104947 0.17258779 0.15972614 2 101 O
0.65104347 0.67258826 0.15972689 2 102 O
0.81770071 0.42553784 0.15223246 2 103 O
0.81770291 0.92554168 0.15223321 2 104 O
0.48437979 0.42553958 0.15222971 2 105 O
0.48437606 0.92554126 0.15222945 2 106 O
0.15103518 0.42552643 0.15223413 2 107 O
0.15103620 0.92552738 0.15223322 2 108 O
0.48437673 0.09774137 0.14492559 3 109 Zn
0.48437322 0.59773511 0.14492646 3 110 Zn
0.15104542 0.09772534 0.14492135 3 111 Zn
0.15104060 0.59772204 0.14492015 3 112 Zn
0.81770575 0.09773097 0.14492368 3 113 Zn
0.81770072 0.59773257 0.14492338 3 114 Zn
0.98437046 0.32780435 0.13893143 3 115 Zn
0.98437680 0.82780836 0.13893004 3 116 Zn
0.65104312 0.32780636 0.13893294 3 117 Zn
0.65104549 0.82780912 0.13893428 3 118 Zn
0.31770975 0.32781242 0.13893290 3 119 Zn
0.31771014 0.82781005 0.13893218 3 120 Zn
0.48437727 0.23824099 0.11619495 2 121 O
0.48437658 0.73824318 0.11619703 2 122 O
0.81770394 0.23823732 0.11619164 2 123 O
0.81769815 0.73823989 0.11619092 2 124 O
0.15104093 0.23823806 0.11619185 2 125 O
0.15103898 0.73823522 0.11619108 2 126 O
0.48437979 0.22657553 0.09619547 4 127 H
0.48436999 0.72658353 0.09619850 4 128 H
0.81769390 0.22660075 0.09619352 4 129 H
0.81768693 0.72660500 0.09619265 4 130 H
0.15103819 0.22659239 0.09618799 4 131 H
0.15103658 0.72658692 0.09618697 4 132 H
0.31787707 0.51010691 0.40236046 1 133 Al
0.64954560 0.50984272 0.40228197 1 134 Al
0.98591117 0.51403738 0.40345757 1 135 Al
coxmol: Writing XMOL coordinates into file pos-1-1.xyz
coceri: Writing CERIUS coordinates into file pos-1-1.xtl
Writing WFSX for COOP/COHP in pos-1-1.fullBZ.WFSX
writewave: Wave Functions Coefficients
Number of k-points = 5
Number of Spins = 1
Number of basis orbs = 1827
******
k-point = 1 -0.113669 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 1827
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 2 0.000000 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 1827
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 3 -0.113669 0.098441 0.000000
Spin component = 1
Num. wavefunctions = 1827
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 4 0.000000 0.098441 0.000000
Spin component = 1
Num. wavefunctions = 1827
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 5 0.113669 0.098441 0.000000
Spin component = 1
Num. wavefunctions = 1827
Use readwfsx utility to print wavefunction coefficients from WFSX file
siesta: Eigenvalues (eV):
ik is eps
1 1 -23.81 -23.66 -23.55 -23.54 -23.49 -23.48 -23.38 -23.37 -23.27 -23.10
-23.03 -23.00 -22.86 -22.77 -22.59 -22.54 -22.50 -22.46 -22.41 -22.33
-22.29 -22.24 -22.23 -22.20 -22.15 -22.14 -22.13 -22.06 -21.99 -21.98
-21.92 -21.91 -21.91 -21.89 -21.87 -21.85 -21.84 -21.81 -21.81 -21.80
-21.76 -21.76 -21.75 -21.73 -21.73 -21.72 -21.69 -21.69 -21.68 -21.65
-21.65 -21.64 -21.61 -21.60 -21.60 -21.59 -21.58 -21.57 -21.52 -21.41
-21.19 -21.11 -20.96 -20.94 -20.87 -20.76 -12.46 -12.07 -12.00 -11.96
-11.95 -11.93 -11.89 -11.87 -11.85 -11.84 -11.84 -11.78 -11.66 -11.63
-11.54 -11.52 -11.48 -11.45 -11.44 -11.41 -11.40 -11.38 -11.36 -11.34
-11.32 -11.31 -11.29 -11.25 -11.21 -11.17 -11.16 -11.16 -11.13 -11.11
-11.09 -11.07 -11.05 -11.04 -11.03 -11.00 -10.99 -10.99 -10.98 -10.97
-10.93 -10.92 -10.91 -10.89 -10.87 -10.86 -10.86 -10.85 -10.85 -10.83
-10.83 -10.82 -10.81 -10.80 -10.80 -10.79 -10.78 -10.78 -10.78 -10.76
-10.76 -10.75 -10.74 -10.73 -10.73 -10.72 -10.72 -10.72 -10.71 -10.71
-10.70 -10.69 -10.69 -10.69 -10.68 -10.66 -10.66 -10.65 -10.65 -10.64
-10.64 -10.63 -10.62 -10.62 -10.61 -10.60 -10.60 -10.60 -10.59 -10.58
-10.58 -10.57 -10.57 -10.56 -10.56 -10.56 -10.55 -10.55 -10.54 -10.53
-10.52 -10.51 -10.51 -10.50 -10.50 -10.49 -10.49 -10.48 -10.48 -10.48
-10.47 -10.47 -10.46 -10.46 -10.45 -10.45 -10.45 -10.44 -10.43 -10.42
-10.42 -10.41 -10.41 -10.40 -10.40 -10.39 -10.39 -10.39 -10.37 -10.36
-10.36 -10.35 -10.35 -10.35 -10.35 -10.34 -10.33 -10.32 -10.31 -10.31
-10.30 -10.30 -10.30 -10.29 -10.28 -10.27 -10.26 -10.26 -10.25 -10.24
-10.23 -10.22 -10.22 -10.21 -10.20 -10.20 -10.19 -10.18 -10.16 -10.14
-10.14 -10.14 -10.13 -10.12 -10.12 -10.11 -10.10 -10.09 -10.09 -10.08
-10.08 -10.07 -10.07 -10.07 -10.06 -10.05 -10.05 -10.04 -10.04 -10.03
-10.03 -10.02 -10.02 -10.00 -9.99 -9.98 -9.98 -9.96 -9.95 -9.94
-9.93 -9.93 -9.92 -9.91 -9.90 -9.90 -9.87 -9.87 -9.86 -9.86
-9.86 -9.85 -9.85 -9.84 -9.84 -9.84 -9.83 -9.83 -9.83 -9.82
-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 -9.76 -9.76 -9.75 -9.75 -9.74 -9.73 -9.73
-9.73 -9.72 -9.72 -9.71 -9.71 -9.71 -9.70 -9.70 -9.70 -9.69
-9.69 -9.69 -9.68 -9.68 -9.68 -9.67 -9.67 -9.66 -9.66 -9.66
-9.64 -9.64 -9.63 -9.63 -9.63 -9.62 -9.62 -9.61 -9.60 -9.59
-9.57 -9.57 -9.57 -9.56 -9.55 -9.55 -9.55 -9.54 -9.54 -9.54
-9.53 -9.53 -9.52 -9.51 -9.51 -9.51 -9.50 -9.50 -9.49 -9.48
-9.46 -9.46 -9.46 -9.46 -9.45 -9.43 -9.43 -9.42 -9.41 -9.41
-9.38 -9.37 -9.37 -9.36 -9.34 -9.34 -9.31 -9.30 -9.30 -9.27
-9.27 -9.26 -9.24 -9.21 -9.14 -9.12 -9.11 -9.09 -9.08 -9.07
-9.06 -9.04 -9.01 -8.96 -8.92 -8.91 -8.89 -8.85 -8.84 -8.82
-8.81 -8.79 -8.76 -8.74 -8.72 -8.71 -8.67 -8.65 -8.64 -8.63
-8.59 -8.58 -8.52 -8.46 -8.44 -8.42 -8.42 -8.39 -8.33 -8.32
-8.30 -8.28 -8.23 -8.19 -8.19 -8.12 -8.11 -8.07 -8.05 -8.02
-8.00 -7.97 -7.95 -7.93 -7.91 -7.86 -7.84 -7.83 -7.81 -7.78
-7.74 -7.74 -7.72 -7.68 -7.65 -7.65 -7.64 -7.60 -7.59 -7.57
-7.52 -7.47 -7.46 -7.46 -7.41 -7.40 -7.36 -7.36 -7.31 -7.30
-7.28 -7.28 -7.25 -7.24 -7.20 -7.20 -7.19 -7.18 -7.13 -7.11
-7.10 -7.09 -7.03 -7.00 -6.99 -6.98 -6.95 -6.94 -6.93 -6.91
-6.90 -6.86 -6.84 -6.83 -6.79 -6.79 -6.75 -6.73 -6.69 -6.66
-6.66 -6.63 -6.61 -6.58 -6.53 -6.53 -6.50 -6.50 -6.49 -6.49
-6.45 -6.43 -6.42 -6.40 -6.39 -6.38 -6.37 -6.36 -6.35 -6.34
-6.31 -6.27 -6.26 -6.26 -6.21 -6.19 -6.18 -6.18 -6.15 -6.14
-6.11 -6.08 -6.08 -6.07 -6.04 -6.03 -5.96 -5.95 -5.95 -5.95
-5.91 -5.85 -5.85 -5.85 -5.83 -5.82 -5.82 -5.77 -5.77 -5.76
-5.73 -5.72 -5.71 -5.71 -5.68 -5.64 -5.64 -5.61 -5.61 -5.57
-5.56 -5.52 -5.50 -5.50 -5.49 -5.46 -5.38 -5.35 -5.35 -5.31
-5.31 -5.30 -5.28 -5.20 -5.20 -5.19 -5.16 -5.06 -5.00 -4.98
-4.98 -4.81 -4.78 -4.75 -4.45 -3.99 -3.10 -3.06 -2.46 -2.29
-1.99 -1.79 -1.57 -1.47 -1.23 -1.17 -1.09 -1.00 -0.88 -0.68
-0.60 -0.51 -0.43 -0.37 -0.36 -0.19 -0.11 -0.07 0.01 0.19
0.28 0.38 0.45 0.48 0.49 0.52 0.62 0.66 0.73 0.78
0.83 0.89 0.95 0.98 1.01 1.10 1.12 1.20 1.34 1.39
1.45 1.51 1.61 1.63 1.64 1.66 1.71 1.73 1.77 1.80
1.82 1.85 1.91 1.94 1.94 2.15 2.20 2.24 2.26 2.33
2.37 2.39 2.51 2.56 2.56 2.66 2.74 2.80 2.88 2.89
2.93 3.03 3.08 3.10 3.14 3.15 3.17 3.26 3.34 3.35
3.38 3.39 3.49 3.50 3.52 3.53 3.56 3.71 3.73 3.76
3.81 3.86 3.92 3.92 3.96 3.99 4.01 4.09 4.12 4.17
4.22 4.25 4.29 4.31 4.40 4.41 4.46 4.54 4.55 4.60
4.68 4.70 4.79 4.82 4.84 4.93 4.97 5.04 5.05 5.12
5.13 5.21 5.29 5.35 5.40 5.42 5.47 5.49 5.50 5.52
5.54 5.63 5.67 5.74 5.79 5.81 5.83 5.86 5.90 6.01
6.12 6.13 6.17 6.24 6.27 6.28 6.34 6.36 6.38 6.41
6.47 6.50 6.51 6.62 6.63 6.68 6.71 6.78 6.80 6.83
6.87 6.88 6.91 7.10 7.21 7.24 7.26 7.26 7.27 7.33
7.42 7.43 7.48 7.57 7.65 7.67 7.70 7.76 7.78 7.86
7.90 7.96 7.98 8.10 8.12 8.26 8.28 8.31 8.40 8.42
8.43 8.44 8.50 8.52 8.61 8.64 8.65 8.73 8.74 8.76
8.79 8.81 8.88 8.92 8.95 8.97 8.99 9.01 9.01 9.02
9.07 9.10 9.17 9.23 9.26 9.27 9.30 9.33 9.46 9.47
9.48 9.56 9.58 9.59 9.60 9.61 9.70 9.72 9.73 9.75
9.78 9.80 9.84 9.84 9.88 9.94 9.95 10.05 10.10 10.12
10.15 10.17 10.20 10.22 10.29 10.34 10.37 10.42 10.44 10.45
10.50 10.53 10.62 10.71 10.75 10.79 10.80 10.91 11.01 11.02
11.08 11.24 11.29 11.36 11.80 11.83 11.84 11.93 11.94 12.02
12.14 12.20 12.39 12.46 12.55 12.63 12.65 13.03 13.12 15.12
15.56 15.73 15.85 16.06 16.14 16.20 16.40 16.42 16.45 16.78
16.83 17.17 17.22 17.34 17.71 17.75 17.89 18.46 18.57 18.62
18.65 18.69 18.91 19.09 19.31 19.70 19.71 20.11 20.13 20.28
20.39 20.58 20.81 20.87 20.96 21.04 21.16 21.22 21.28 21.34
21.44 21.74 21.78 21.80 21.82 22.07 22.21 22.23 22.29 22.60
22.81 22.95 23.18 23.54 23.60 23.78 24.12 24.15 24.23 24.39
24.51 24.83 25.04 25.23 25.31 25.46 25.57 25.68 25.76 25.86
26.25 26.41 26.50 26.64 26.73 27.34 27.41 27.52 27.72 27.83
28.02 28.11 28.23 28.47 28.49 28.55 28.61 28.64 28.71 28.75
28.84 28.87 28.98 29.08 29.19 29.23 29.25 29.27 29.37 29.42
29.48 29.51 29.53 29.58 29.61 29.70 29.74 29.79 29.85 29.88
29.97 29.98 30.07 30.09 30.14 30.17 30.25 30.27 30.31 30.38
30.39 30.47 30.51 30.53 30.57 30.65 30.69 30.72 30.74 30.77
30.78 30.79 30.88 30.95 30.99 31.04 31.06 31.08 31.11 31.18
31.19 31.22 31.23 31.25 31.30 31.34 31.41 31.45 31.51 31.52
31.54 31.57 31.58 31.61 31.67 31.69 31.75 31.78 31.82 31.86
31.88 31.94 31.99 32.03 32.04 32.06 32.12 32.13 32.16 32.17
32.20 32.24 32.25 32.28 32.30 32.37 32.38 32.42 32.43 32.45
32.48 32.52 32.55 32.57 32.57 32.59 32.67 32.68 32.71 32.73
32.78 32.79 32.86 32.89 32.93 32.93 32.94 32.96 32.97 33.04
33.07 33.09 33.11 33.14 33.17 33.20 33.21 33.23 33.33 33.34
33.35 33.36 33.40 33.41 33.45 33.47 33.48 33.51 33.52 33.54
33.60 33.69 33.69 33.70 33.72 33.75 33.77 33.78 33.80 33.80
33.83 33.87 33.91 33.96 34.01 34.03 34.07 34.09 34.13 34.14
34.16 34.22 34.25 34.29 34.31 34.32 34.34 34.38 34.39 34.43
34.50 34.52 34.56 34.57 34.63 34.65 34.69 34.69 34.72 34.75
34.79 34.81 34.90 34.92 34.93 34.98 35.03 35.03 35.06 35.08
35.13 35.14 35.18 35.18 35.20 35.24 35.24 35.29 35.29 35.30
35.33 35.41 35.46 35.50 35.54 35.55 35.59 35.61 35.63 35.69
35.70 35.74 35.78 35.82 35.84 35.84 35.87 35.88 35.90 35.97
35.98 36.01 36.09 36.14 36.15 36.22 36.24 36.28 36.33 36.38
36.40 36.42 36.48 36.53 36.54 36.59 36.59 36.61 36.65 36.72
36.78 36.86 37.03 37.15 37.25 37.26 37.32 37.35 37.55 37.62
37.74 37.81 37.83 37.91 38.22 38.23 38.26 38.26 38.29 38.47
38.61 38.78 38.80 38.83 38.87 39.03 39.05 39.19 39.24 39.40
39.43 39.44 39.68 39.71 39.82 39.89 39.92 39.99 40.03 40.12
40.15 40.43 40.49 40.61 41.00 41.03 41.08 41.15 41.23 41.48
41.54 41.61 41.66 41.74 41.86 41.92 42.04 42.16 42.21 42.25
42.38 42.47 42.62 42.73 42.88 42.92 43.04 43.08 43.13 43.15
43.30 43.53 43.70 43.72 43.74 43.90 44.11 44.21 44.37 44.59
44.69 44.72 44.74 44.78 44.86 44.92 44.97 44.99 45.10 45.22
45.31 45.45 45.64 45.71 45.79 45.94 45.98 46.02 46.11 46.14
46.19 46.30 46.31 46.34 46.37 46.40 46.59 46.70 46.71 46.75
46.83 46.85 46.99 47.02 47.07 47.15 47.16 47.29 47.33 47.41
47.46 47.47 47.50 47.54 47.59 47.59 47.71 47.87 47.96 48.01
48.04 48.09 48.13 48.20 48.24 48.25 48.35 48.44 48.47 48.51
48.58 48.63 48.63 48.72 48.73 48.80 48.83 48.88 48.92 48.98
49.05 49.06 49.13 49.18 49.22 49.27 49.29 49.46 49.50 49.59
49.61 49.63 49.66 49.71 49.75 49.80 49.90 49.96 49.98 50.00
50.04 50.06 50.09 50.14 50.15 50.20 50.29 50.39 50.48 50.49
50.51 50.58 50.69 50.72 50.74 50.79 50.85 50.90 50.92 50.94
50.97 51.07 51.10 51.12 51.15 51.19 51.24 51.30 51.34 51.40
51.45 51.58 51.63 51.64 51.72 51.83 51.84 51.88 51.96 52.01
52.07 52.10 52.17 52.19 52.26 52.28 52.38 52.40 52.46 52.57
52.70 52.72 52.76 52.78 52.82 52.83 52.89 53.01 53.03 53.05
53.23 53.30 53.34 53.46 53.49 53.51 53.53 53.56 53.63 53.66
53.86 53.89 53.91 53.96 54.05 54.09 54.21 54.22 54.28 54.37
54.39 54.42 54.46 54.53 54.54 54.57 54.68 54.68 54.74 54.75
54.84 54.87 54.96 55.07 55.17 55.21 55.31 55.32 55.51 55.56
55.65 55.80 55.81 56.07 56.18 56.31 56.38 56.56 56.68 56.94
57.22 57.26 57.36 57.39 57.55 57.69 58.12 58.20 58.28 58.43
58.46 58.49 58.52 58.58 58.78 58.82 58.87 58.98 59.11 59.13
59.27 59.33 59.53 59.60 59.66 59.69 59.93 60.34 60.54 60.76
60.86 60.97 60.99 61.09 61.30 61.32 61.56 61.83 61.93 62.29
62.55 62.70 62.72 62.78 63.22 63.29 63.49 63.54 63.75 64.01
64.64 64.75 64.79 65.38 65.45 65.78 66.16 66.22 66.25 66.44
66.97 67.58 67.72 67.75 67.84 68.03 68.12 68.42 69.08 69.37
69.67 82.71 83.43 83.57 83.58 84.15 84.59 98.09 98.51 98.88
98.98 100.34 100.50 100.60 100.95 101.22 101.46 101.52 101.72 101.81
101.91 101.99 102.28 102.47 102.52 102.69 102.71 103.06 103.18 103.19
103.42 103.52 103.70 103.75 103.90 104.19 104.21 104.29 104.30 104.46
104.52 104.60 104.78 104.86 104.93 104.99 105.15 105.23 105.32 105.47
105.59 105.68 105.78 105.85 105.99 106.10 106.12 106.14 106.20 106.21
106.32 106.38 106.57 106.70 106.71 106.87 106.88 106.95 107.01 107.07
107.18 107.23 107.40 107.49 107.54 107.57 107.69 107.91 107.98 108.10
108.17 108.29 108.32 108.43 108.54 108.62 108.73 108.88 108.92 109.09
109.11 109.39 109.41 109.51 109.83 109.95 109.99 110.02 110.07 110.08
110.19 110.24 110.25 110.34 110.41 110.46 110.50 110.62 110.70 110.79
110.80 110.83 110.97 111.12 111.29 111.32 111.35 111.47 111.49 111.55
111.60 111.66 111.77 111.94 112.16 112.24 112.31 112.40 112.55 112.75
112.80 112.99 113.26 113.54 113.63 113.71 114.10 114.37 114.68 115.14
115.16 115.19 115.23 115.34 115.44 115.82 116.13 116.48 116.67 116.79
116.80 117.19 117.58 117.74 117.99 118.36 118.71 118.80 118.93 118.97
119.18 119.20 119.23 119.33 119.53 119.67 119.82 119.88 119.98 120.01
120.12 120.19 120.37 120.41 120.51 120.61 120.75 120.81 120.83 120.98
121.00 121.25 121.52 121.66 121.80 121.84 121.87 122.06 122.21 122.29
122.32 122.44 122.73 122.74 122.89 122.91 122.98 123.15 123.27 123.30
123.45 123.54 123.60 123.62 123.72 123.82 124.00 124.13 124.24 124.36
124.44 124.54 124.56 124.63 124.69 124.78 124.89 124.96 125.13 125.21
125.32 125.42 125.56 125.59 125.75 125.83 125.87 125.90 125.95 126.02
126.04 126.16 126.18 126.31 126.38 126.41 126.50 126.53 126.56 126.74
126.77 126.84 126.86 126.99 127.15 127.18 127.31 127.35 127.37 127.42
127.44 127.56 127.66 127.73 127.77 127.80 127.87 127.94 128.03 128.12
128.17 128.23 128.28 128.35 128.42 128.48 128.59 128.63 128.69 128.73
128.77 128.92 128.97 129.07 129.19 129.28 129.32 129.55 129.65 129.67
129.69 129.73 129.84 129.85 129.95 130.06 130.09 130.29 130.48 130.66
130.68 130.91 131.18 131.46 131.48 131.50 131.57 131.58 131.71 131.78
131.88 131.88 132.11 132.35 132.66 133.12 135.91
2 1 -23.86 -23.57 -23.56 -23.48 -23.45 -23.42 -23.42 -23.42 -23.42 -23.05
-23.03 -23.01 -22.89 -22.67 -22.67 -22.56 -22.54 -22.40 -22.37 -22.31
-22.29 -22.29 -22.27 -22.19 -22.16 -22.16 -22.02 -22.01 -22.01 -22.01
-21.95 -21.94 -21.94 -21.90 -21.85 -21.84 -21.83 -21.83 -21.82 -21.78
-21.76 -21.75 -21.74 -21.73 -21.73 -21.70 -21.70 -21.69 -21.68 -21.68
-21.65 -21.65 -21.61 -21.61 -21.61 -21.59 -21.57 -21.57 -21.46 -21.45
-21.22 -21.05 -20.99 -20.96 -20.81 -20.80 -12.21 -12.19 -12.09 -11.97
-11.92 -11.92 -11.92 -11.91 -11.89 -11.87 -11.80 -11.80 -11.68 -11.61
-11.60 -11.54 -11.45 -11.44 -11.44 -11.42 -11.41 -11.36 -11.35 -11.32
-11.30 -11.27 -11.23 -11.21 -11.21 -11.18 -11.17 -11.16 -11.13 -11.13
-11.12 -11.11 -11.03 -11.03 -11.03 -11.02 -11.02 -11.00 -10.99 -10.97
-10.92 -10.91 -10.91 -10.89 -10.89 -10.89 -10.87 -10.86 -10.86 -10.85
-10.84 -10.84 -10.84 -10.81 -10.81 -10.81 -10.79 -10.78 -10.77 -10.77
-10.76 -10.76 -10.74 -10.74 -10.74 -10.73 -10.73 -10.72 -10.72 -10.72
-10.71 -10.70 -10.70 -10.67 -10.67 -10.67 -10.65 -10.64 -10.64 -10.62
-10.62 -10.61 -10.61 -10.61 -10.60 -10.59 -10.59 -10.59 -10.58 -10.58
-10.58 -10.56 -10.56 -10.56 -10.55 -10.55 -10.55 -10.54 -10.54 -10.54
-10.53 -10.52 -10.51 -10.51 -10.50 -10.50 -10.49 -10.48 -10.47 -10.47
-10.47 -10.46 -10.46 -10.46 -10.45 -10.45 -10.43 -10.43 -10.42 -10.41
-10.41 -10.41 -10.40 -10.40 -10.39 -10.38 -10.38 -10.37 -10.37 -10.37
-10.37 -10.34 -10.34 -10.34 -10.32 -10.32 -10.32 -10.30 -10.30 -10.29
-10.29 -10.28 -10.28 -10.28 -10.27 -10.27 -10.27 -10.24 -10.24 -10.24
-10.23 -10.23 -10.23 -10.21 -10.21 -10.20 -10.20 -10.18 -10.18 -10.16
-10.14 -10.13 -10.13 -10.12 -10.12 -10.11 -10.11 -10.10 -10.10 -10.09
-10.09 -10.08 -10.07 -10.06 -10.06 -10.06 -10.06 -10.04 -10.02 -10.02
-10.00 -10.00 -9.99 -9.99 -9.98 -9.97 -9.97 -9.96 -9.95 -9.93
-9.93 -9.93 -9.89 -9.89 -9.87 -9.87 -9.87 -9.87 -9.86 -9.86
-9.86 -9.85 -9.85 -9.85 -9.84 -9.83 -9.83 -9.82 -9.82 -9.82
-9.82 -9.81 -9.81 -9.80 -9.80 -9.80 -9.79 -9.79 -9.78 -9.77
-9.77 -9.76 -9.76 -9.76 -9.75 -9.75 -9.75 -9.75 -9.74 -9.74
-9.74 -9.73 -9.73 -9.73 -9.72 -9.72 -9.71 -9.71 -9.70 -9.70
-9.70 -9.69 -9.69 -9.69 -9.68 -9.68 -9.68 -9.67 -9.66 -9.65
-9.65 -9.65 -9.64 -9.63 -9.63 -9.63 -9.63 -9.61 -9.61 -9.59
-9.59 -9.59 -9.57 -9.56 -9.56 -9.56 -9.55 -9.55 -9.54 -9.54
-9.54 -9.53 -9.53 -9.51 -9.51 -9.51 -9.50 -9.50 -9.48 -9.48
-9.48 -9.47 -9.46 -9.45 -9.45 -9.44 -9.44 -9.42 -9.42 -9.40
-9.39 -9.39 -9.36 -9.36 -9.35 -9.35 -9.32 -9.30 -9.30 -9.26
-9.18 -9.17 -9.16 -9.12 -9.12 -9.12 -9.11 -9.10 -9.10 -9.05
-9.05 -9.02 -9.00 -9.00 -8.95 -8.89 -8.85 -8.83 -8.82 -8.76
-8.75 -8.75 -8.69 -8.69 -8.68 -8.68 -8.67 -8.63 -8.63 -8.61
-8.61 -8.53 -8.53 -8.48 -8.47 -8.45 -8.42 -8.42 -8.40 -8.40
-8.33 -8.33 -8.30 -8.28 -8.28 -8.22 -8.21 -8.21 -8.14 -8.13
-8.04 -8.03 -8.00 -7.91 -7.90 -7.86 -7.85 -7.85 -7.80 -7.78
-7.77 -7.71 -7.71 -7.69 -7.62 -7.59 -7.58 -7.56 -7.54 -7.54
-7.52 -7.51 -7.49 -7.48 -7.40 -7.40 -7.36 -7.34 -7.34 -7.34
-7.32 -7.32 -7.27 -7.26 -7.23 -7.23 -7.21 -7.14 -7.13 -7.11
-7.07 -7.07 -7.06 -7.05 -7.04 -6.99 -6.98 -6.93 -6.89 -6.89
-6.88 -6.87 -6.86 -6.86 -6.83 -6.80 -6.79 -6.76 -6.70 -6.70
-6.67 -6.67 -6.63 -6.63 -6.63 -6.59 -6.59 -6.58 -6.48 -6.48
-6.45 -6.45 -6.44 -6.44 -6.44 -6.41 -6.36 -6.36 -6.31 -6.31
-6.31 -6.30 -6.28 -6.25 -6.22 -6.21 -6.16 -6.16 -6.14 -6.14
-6.10 -6.09 -6.08 -6.07 -6.07 -6.00 -5.99 -5.99 -5.97 -5.90
-5.89 -5.89 -5.88 -5.87 -5.87 -5.77 -5.76 -5.75 -5.75 -5.70
-5.69 -5.67 -5.67 -5.64 -5.61 -5.61 -5.60 -5.56 -5.52 -5.52
-5.52 -5.50 -5.50 -5.43 -5.43 -5.41 -5.40 -5.32 -5.30 -5.29
-5.24 -5.16 -5.15 -5.14 -5.11 -5.10 -5.04 -5.03 -4.92 -4.87
-4.83 -4.81 -4.80 -4.75 -4.57 -3.52 -3.48 -3.43 -2.75 -2.19
-1.81 -1.71 -1.67 -1.49 -1.34 -1.13 -0.99 -0.97 -0.91 -0.65
-0.64 -0.61 -0.40 -0.28 -0.27 -0.22 0.08 0.09 0.12 0.15
0.15 0.22 0.22 0.32 0.45 0.49 0.57 0.61 0.66 0.69
0.79 0.80 0.81 0.82 1.01 1.02 1.05 1.07 1.11 1.23
1.43 1.45 1.46 1.50 1.58 1.62 1.72 1.74 1.77 1.88
1.90 2.01 2.01 2.05 2.10 2.11 2.24 2.24 2.40 2.57
2.57 2.71 2.73 2.73 2.85 2.88 2.88 2.89 2.89 3.03
3.07 3.08 3.13 3.19 3.19 3.30 3.31 3.34 3.34 3.41
3.41 3.43 3.47 3.58 3.58 3.64 3.64 3.71 3.77 3.78
3.84 3.84 3.90 3.91 3.99 4.00 4.00 4.04 4.08 4.08
4.13 4.13 4.16 4.17 4.25 4.28 4.35 4.36 4.41 4.52
4.54 4.55 4.56 4.57 4.63 4.78 4.78 4.93 4.95 4.96
5.03 5.05 5.15 5.19 5.19 5.25 5.26 5.34 5.36 5.39
5.45 5.49 5.49 5.55 5.68 5.70 5.70 5.82 5.86 5.99
6.00 6.00 6.01 6.09 6.10 6.19 6.20 6.29 6.33 6.42
6.45 6.48 6.61 6.63 6.66 6.67 6.86 6.86 6.87 6.92
6.92 7.01 7.02 7.09 7.11 7.13 7.22 7.32 7.39 7.40
7.43 7.55 7.56 7.67 7.68 7.75 7.83 7.88 7.90 7.92
8.03 8.06 8.14 8.20 8.20 8.23 8.26 8.37 8.40 8.44
8.48 8.49 8.57 8.79 8.80 8.85 8.86 8.89 8.89 8.89
8.95 8.97 9.08 9.11 9.11 9.13 9.19 9.19 9.22 9.22
9.24 9.26 9.29 9.33 9.33 9.34 9.38 9.45 9.46 9.49
9.51 9.56 9.64 9.65 9.65 9.69 9.70 9.71 9.76 9.86
9.88 9.94 9.95 10.00 10.02 10.03 10.05 10.08 10.13 10.13
10.18 10.23 10.24 10.28 10.32 10.34 10.35 10.36 10.38 10.42
10.51 10.65 10.69 10.76 10.84 10.84 10.85 10.86 11.05 11.05
11.17 11.17 11.22 11.23 11.51 11.52 11.54 11.62 11.65 11.94
12.00 12.32 12.32 12.78 12.79 12.79 12.80 12.85 13.01 15.55
15.59 15.59 15.64 16.01 16.01 16.52 16.63 16.76 16.78 16.79
16.98 17.00 17.14 17.27 17.71 17.78 17.91 17.95 18.06 18.12
18.37 18.47 18.52 18.74 18.93 19.03 19.29 19.53 19.59 19.78
20.20 20.21 20.27 20.27 20.49 20.80 20.82 20.98 21.12 21.38
21.53 21.63 21.89 21.93 22.04 22.08 22.09 22.20 22.20 22.64
22.75 22.78 22.81 23.06 23.07 23.23 23.28 23.47 23.58 23.60
23.81 24.21 24.27 24.57 24.73 24.91 24.97 25.26 25.49 25.52
25.81 26.54 26.64 26.65 27.03 27.18 27.19 27.52 27.54 27.84
28.00 28.00 28.46 28.50 28.67 28.74 28.78 28.81 28.84 28.97
28.98 29.03 29.04 29.05 29.14 29.26 29.29 29.38 29.42 29.44
29.54 29.56 29.72 29.75 29.77 29.78 29.79 29.86 29.88 29.89
29.93 29.97 30.01 30.02 30.04 30.14 30.21 30.33 30.43 30.54
30.55 30.58 30.58 30.69 30.73 30.75 30.78 30.79 30.80 30.82
30.85 30.86 30.96 30.98 31.03 31.05 31.06 31.07 31.13 31.15
31.17 31.31 31.31 31.33 31.37 31.50 31.52 31.53 31.62 31.65
31.68 31.69 31.71 31.78 31.78 31.81 31.89 31.90 31.93 31.93
31.95 32.10 32.11 32.11 32.12 32.20 32.21 32.21 32.23 32.25
32.27 32.29 32.29 32.36 32.40 32.47 32.48 32.48 32.50 32.51
32.52 32.56 32.60 32.61 32.72 32.73 32.73 32.74 32.76 32.78
32.87 32.88 32.93 32.94 32.94 32.99 33.00 33.04 33.04 33.07
33.08 33.16 33.16 33.21 33.22 33.26 33.28 33.29 33.32 33.33
33.42 33.48 33.50 33.51 33.52 33.52 33.59 33.61 33.65 33.66
33.69 33.76 33.77 33.78 33.84 33.88 33.89 33.91 33.93 33.95
33.97 33.98 33.99 34.01 34.03 34.12 34.12 34.22 34.22 34.23
34.24 34.26 34.28 34.28 34.29 34.32 34.32 34.34 34.34 34.42
34.48 34.50 34.52 34.60 34.65 34.66 34.68 34.70 34.71 34.73
34.73 34.74 34.77 34.79 34.87 34.88 34.92 35.01 35.02 35.04
35.05 35.07 35.07 35.11 35.11 35.14 35.16 35.19 35.21 35.23
35.24 35.28 35.28 35.32 35.32 35.32 35.40 35.40 35.50 35.51
35.53 35.65 35.65 35.82 35.82 35.82 35.83 35.86 35.90 35.90
35.92 35.93 35.95 36.03 36.07 36.08 36.10 36.17 36.18 36.21
36.22 36.25 36.29 36.44 36.50 36.64 36.66 36.73 36.79 36.81
36.91 36.98 37.01 37.03 37.39 37.41 37.43 37.57 37.58 37.62
37.89 37.91 38.15 38.19 38.19 38.27 38.29 38.34 38.47 38.64
38.65 38.70 38.70 38.98 38.99 38.99 39.10 39.31 39.32 39.48
39.63 39.65 39.67 39.70 39.74 39.95 40.02 40.02 40.26 40.26
40.46 40.70 40.72 40.86 40.88 41.00 41.04 41.08 41.15 41.19
41.29 41.54 41.56 41.80 41.95 42.06 42.09 42.13 42.16 42.19
42.47 42.58 42.60 42.62 42.71 42.80 42.96 42.97 43.08 43.36
43.47 43.53 43.63 43.70 43.83 44.01 44.06 44.18 44.21 44.30
44.38 44.43 44.53 44.55 44.61 44.83 44.86 45.05 45.22 45.22
45.41 45.43 45.81 45.82 45.85 45.89 45.91 46.01 46.04 46.15
46.21 46.32 46.43 46.53 46.64 46.67 46.68 46.69 46.75 46.79
46.82 46.97 46.98 47.00 47.04 47.13 47.15 47.18 47.38 47.40
47.45 47.48 47.51 47.61 47.64 47.66 47.76 47.82 48.07 48.13
48.15 48.17 48.24 48.26 48.27 48.34 48.38 48.42 48.58 48.59
48.62 48.73 48.75 48.78 48.79 48.91 48.95 49.03 49.04 49.09
49.09 49.10 49.16 49.23 49.35 49.39 49.49 49.53 49.53 49.55
49.56 49.70 49.72 49.77 49.81 49.86 49.88 49.89 49.93 49.93
50.01 50.14 50.18 50.19 50.29 50.44 50.45 50.53 50.54 50.62
50.67 50.67 50.71 50.73 50.81 50.89 50.95 51.00 51.03 51.10
51.13 51.14 51.28 51.30 51.30 51.35 51.49 51.50 51.63 51.73
51.75 51.76 51.77 51.78 51.81 51.89 51.90 51.95 51.96 52.06
52.09 52.12 52.13 52.15 52.16 52.20 52.32 52.32 52.50 52.51
52.57 52.57 52.64 52.68 52.83 52.85 52.86 52.91 52.93 53.08
53.14 53.16 53.16 53.23 53.24 53.28 53.31 53.38 53.40 53.59
53.69 53.70 53.79 53.94 53.95 53.97 54.00 54.08 54.09 54.10
54.30 54.36 54.37 54.46 54.56 54.57 54.59 54.65 54.66 54.71
54.74 54.75 54.76 54.82 54.90 55.06 55.11 55.20 55.45 55.47
55.52 55.62 55.65 55.83 55.84 55.94 56.02 56.02 56.25 56.84
57.28 57.31 57.34 57.91 57.92 57.92 58.02 58.12 58.25 58.34
58.34 58.35 58.46 58.50 58.50 58.65 58.67 58.99 59.50 59.57
59.66 59.69 59.99 60.01 60.15 60.23 60.57 60.57 60.89 60.90
60.96 61.01 61.02 61.36 61.41 61.48 61.76 61.87 62.27 62.27
62.47 62.55 62.61 62.76 63.08 63.11 63.67 64.37 64.42 64.45
64.48 65.34 65.44 65.44 65.54 65.55 65.93 66.64 66.66 66.92
66.93 67.11 67.16 67.24 67.67 68.52 68.53 68.70 68.82 69.10
69.18 82.82 82.83 83.69 84.13 84.13 84.40 98.19 99.60 99.64
99.65 99.84 99.85 100.40 100.63 100.66 101.49 101.51 101.56 101.87
101.88 102.24 102.34 102.39 102.49 102.55 102.56 102.90 102.92 102.93
103.32 103.34 103.91 103.93 104.01 104.07 104.14 104.16 104.20 104.26
104.51 104.56 104.64 104.66 104.79 104.83 104.87 105.06 105.15 105.27
105.29 105.35 105.51 105.56 105.78 105.82 105.84 106.17 106.18 106.21
106.21 106.27 106.40 106.45 106.63 106.87 106.91 106.98 107.04 107.07
107.09 107.11 107.17 107.42 107.71 107.74 107.93 107.96 107.96 108.01
108.01 108.10 108.28 108.48 108.52 108.53 108.64 108.70 108.75 108.80
108.97 109.08 109.12 109.15 109.22 109.44 109.47 109.84 109.88 110.01
110.02 110.10 110.19 110.27 110.28 110.28 110.31 110.53 110.63 110.80
110.91 110.92 110.97 110.97 111.08 111.53 111.68 111.70 111.71 111.77
111.77 111.83 111.91 111.95 112.15 112.35 112.35 112.46 112.47 112.85
112.94 113.17 113.17 113.62 113.75 114.19 114.24 114.50 114.57 115.15
115.21 115.23 115.51 115.52 115.57 115.73 115.73 115.91 116.18 116.23
116.75 116.92 117.01 117.67 117.69 118.42 118.57 118.63 118.71 118.73
119.13 119.16 119.41 119.47 119.48 119.63 119.85 119.91 119.94 120.01
120.03 120.13 120.24 120.27 120.34 120.35 120.60 120.94 121.07 121.10
121.31 121.33 121.46 121.49 121.76 121.90 121.90 121.98 122.02 122.17
122.33 122.46 122.46 122.70 122.75 122.91 123.04 123.06 123.09 123.42
123.44 123.70 123.71 123.86 123.94 123.95 124.00 124.40 124.42 124.44
124.49 124.55 124.70 124.77 124.88 124.92 124.92 125.06 125.17 125.33
125.36 125.65 125.69 125.77 125.79 126.02 126.04 126.06 126.08 126.11
126.25 126.26 126.30 126.35 126.45 126.51 126.65 126.67 126.75 126.82
126.82 126.86 126.88 126.93 126.94 127.05 127.16 127.26 127.29 127.31
127.33 127.40 127.52 127.70 127.71 127.83 127.87 127.95 127.96 128.03
128.15 128.16 128.16 128.21 128.26 128.30 128.33 128.36 128.52 128.54
128.65 128.66 129.05 129.08 129.30 129.48 129.51 129.60 129.67 129.86
130.04 130.05 130.37 130.40 130.40 130.44 130.52 130.81 130.81 130.95
130.97 131.08 131.30 131.39 131.48 131.51 131.55 131.57 131.63 132.08
132.12 132.25 132.29 132.33 132.94 132.99 137.68
3 1 -23.81 -23.66 -23.55 -23.54 -23.49 -23.48 -23.38 -23.37 -23.27 -23.10
-23.03 -23.00 -22.86 -22.77 -22.59 -22.54 -22.49 -22.47 -22.40 -22.34
-22.33 -22.25 -22.20 -22.20 -22.15 -22.13 -22.12 -22.07 -22.03 -21.95
-21.93 -21.89 -21.89 -21.87 -21.86 -21.86 -21.83 -21.83 -21.80 -21.80
-21.79 -21.77 -21.76 -21.74 -21.74 -21.72 -21.69 -21.68 -21.66 -21.65
-21.64 -21.63 -21.61 -21.61 -21.60 -21.59 -21.58 -21.57 -21.52 -21.41
-21.19 -21.11 -20.96 -20.94 -20.87 -20.76 -12.46 -12.02 -11.96 -11.96
-11.95 -11.93 -11.93 -11.89 -11.88 -11.85 -11.83 -11.79 -11.66 -11.63
-11.54 -11.52 -11.48 -11.45 -11.44 -11.41 -11.40 -11.38 -11.35 -11.34
-11.32 -11.31 -11.29 -11.25 -11.21 -11.18 -11.16 -11.16 -11.13 -11.11
-11.09 -11.07 -11.05 -11.04 -11.03 -11.01 -10.99 -10.99 -10.98 -10.97
-10.93 -10.92 -10.91 -10.89 -10.87 -10.86 -10.86 -10.85 -10.84 -10.83
-10.82 -10.80 -10.80 -10.79 -10.79 -10.79 -10.78 -10.77 -10.77 -10.76
-10.75 -10.74 -10.74 -10.74 -10.73 -10.72 -10.71 -10.71 -10.71 -10.70
-10.69 -10.69 -10.68 -10.68 -10.67 -10.67 -10.67 -10.66 -10.65 -10.64
-10.64 -10.64 -10.63 -10.62 -10.62 -10.61 -10.61 -10.61 -10.59 -10.59
-10.58 -10.57 -10.57 -10.57 -10.56 -10.55 -10.55 -10.55 -10.53 -10.53
-10.52 -10.52 -10.51 -10.51 -10.51 -10.50 -10.49 -10.49 -10.48 -10.47
-10.47 -10.47 -10.46 -10.45 -10.45 -10.45 -10.44 -10.43 -10.43 -10.42
-10.42 -10.41 -10.41 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37 -10.37
-10.36 -10.35 -10.35 -10.35 -10.34 -10.33 -10.32 -10.32 -10.31 -10.30
-10.29 -10.29 -10.28 -10.28 -10.28 -10.27 -10.26 -10.25 -10.25 -10.25
-10.24 -10.22 -10.22 -10.21 -10.20 -10.19 -10.19 -10.18 -10.17 -10.16
-10.15 -10.14 -10.14 -10.14 -10.13 -10.12 -10.12 -10.12 -10.10 -10.09
-10.09 -10.09 -10.08 -10.08 -10.07 -10.06 -10.06 -10.05 -10.04 -10.04
-10.03 -10.03 -10.02 -10.01 -10.01 -10.00 -10.00 -9.99 -9.96 -9.94
-9.93 -9.92 -9.92 -9.91 -9.91 -9.90 -9.88 -9.88 -9.87 -9.87
-9.86 -9.85 -9.84 -9.83 -9.83 -9.83 -9.83 -9.82 -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 -9.77 -9.77 -9.76 -9.76 -9.75 -9.75 -9.74 -9.74 -9.73
-9.73 -9.72 -9.72 -9.72 -9.72 -9.71 -9.71 -9.71 -9.71 -9.70
-9.69 -9.69 -9.69 -9.68 -9.68 -9.68 -9.67 -9.67 -9.66 -9.66
-9.66 -9.64 -9.64 -9.63 -9.62 -9.61 -9.61 -9.61 -9.60 -9.59
-9.58 -9.58 -9.57 -9.57 -9.56 -9.55 -9.55 -9.54 -9.53 -9.53
-9.52 -9.51 -9.51 -9.50 -9.50 -9.49 -9.48 -9.48 -9.48 -9.47
-9.46 -9.46 -9.46 -9.45 -9.44 -9.43 -9.43 -9.41 -9.41 -9.41
-9.39 -9.38 -9.37 -9.34 -9.31 -9.29 -9.29 -9.28 -9.25 -9.25
-9.24 -9.24 -9.22 -9.19 -9.15 -9.13 -9.11 -9.10 -9.08 -9.07
-9.07 -9.05 -9.00 -8.95 -8.92 -8.90 -8.89 -8.85 -8.81 -8.79
-8.77 -8.75 -8.73 -8.72 -8.68 -8.68 -8.67 -8.66 -8.60 -8.57
-8.53 -8.53 -8.50 -8.49 -8.48 -8.47 -8.41 -8.37 -8.36 -8.32
-8.32 -8.30 -8.25 -8.24 -8.20 -8.18 -8.18 -8.14 -8.07 -8.04
-8.03 -8.02 -7.98 -7.95 -7.94 -7.91 -7.90 -7.87 -7.82 -7.79
-7.78 -7.75 -7.73 -7.70 -7.68 -7.66 -7.61 -7.59 -7.56 -7.55
-7.52 -7.48 -7.47 -7.46 -7.45 -7.41 -7.41 -7.36 -7.33 -7.32
-7.26 -7.25 -7.24 -7.22 -7.18 -7.15 -7.12 -7.09 -7.08 -7.07
-7.07 -7.04 -7.01 -6.99 -6.97 -6.96 -6.95 -6.94 -6.90 -6.90
-6.86 -6.85 -6.85 -6.81 -6.81 -6.80 -6.78 -6.77 -6.75 -6.71
-6.69 -6.68 -6.62 -6.60 -6.59 -6.58 -6.53 -6.50 -6.49 -6.47
-6.45 -6.41 -6.40 -6.39 -6.36 -6.35 -6.33 -6.30 -6.28 -6.27
-6.26 -6.24 -6.22 -6.21 -6.18 -6.18 -6.17 -6.15 -6.14 -6.13
-6.10 -6.09 -6.07 -6.04 -6.03 -6.01 -6.00 -5.98 -5.97 -5.95
-5.94 -5.91 -5.88 -5.87 -5.86 -5.85 -5.81 -5.80 -5.79 -5.78
-5.75 -5.74 -5.73 -5.73 -5.70 -5.69 -5.67 -5.63 -5.59 -5.57
-5.56 -5.55 -5.51 -5.49 -5.47 -5.45 -5.42 -5.38 -5.36 -5.34
-5.32 -5.30 -5.26 -5.25 -5.18 -5.16 -5.13 -5.06 -5.01 -4.98
-4.92 -4.81 -4.79 -4.74 -4.38 -3.98 -3.10 -2.84 -2.37 -2.22
-2.20 -1.80 -1.78 -1.52 -1.51 -1.18 -1.17 -1.15 -0.95 -0.68
-0.64 -0.43 -0.39 -0.21 -0.13 -0.07 0.09 0.14 0.25 0.28
0.34 0.40 0.50 0.52 0.53 0.61 0.68 0.69 0.70 0.76
0.84 0.93 0.94 1.00 1.04 1.09 1.11 1.19 1.20 1.23
1.28 1.36 1.47 1.48 1.52 1.53 1.54 1.59 1.65 1.65
1.86 1.88 2.00 2.01 2.05 2.09 2.27 2.29 2.29 2.37
2.41 2.50 2.52 2.55 2.57 2.68 2.76 2.80 2.83 2.83
2.85 2.90 2.96 3.06 3.08 3.11 3.19 3.23 3.31 3.32
3.38 3.40 3.45 3.57 3.64 3.65 3.65 3.73 3.81 3.83
3.85 3.92 3.97 3.99 4.03 4.06 4.12 4.13 4.20 4.23
4.23 4.26 4.27 4.31 4.34 4.36 4.43 4.47 4.48 4.53
4.54 4.63 4.65 4.73 4.82 4.86 4.96 5.02 5.03 5.05
5.15 5.21 5.27 5.28 5.34 5.46 5.47 5.50 5.53 5.55
5.65 5.67 5.69 5.74 5.80 5.84 5.87 5.88 5.99 6.06
6.12 6.14 6.16 6.22 6.23 6.24 6.34 6.38 6.39 6.40
6.41 6.54 6.56 6.64 6.73 6.78 6.79 6.83 6.87 6.89
6.94 6.95 6.97 7.02 7.10 7.13 7.22 7.27 7.35 7.37
7.46 7.48 7.56 7.57 7.58 7.69 7.74 7.81 7.84 7.97
7.97 8.01 8.05 8.06 8.11 8.13 8.19 8.26 8.31 8.39
8.40 8.44 8.45 8.47 8.53 8.56 8.60 8.64 8.67 8.74
8.78 8.81 8.89 8.89 8.96 8.97 9.02 9.03 9.06 9.06
9.10 9.14 9.16 9.21 9.22 9.24 9.27 9.33 9.35 9.39
9.44 9.49 9.50 9.55 9.56 9.62 9.66 9.72 9.75 9.80
9.83 9.85 9.87 9.90 9.92 9.93 9.99 10.06 10.14 10.15
10.20 10.22 10.24 10.26 10.28 10.38 10.44 10.45 10.49 10.54
10.56 10.59 10.63 10.66 10.75 10.84 10.86 10.90 10.92 10.96
11.00 11.07 11.13 11.40 11.86 11.90 11.90 11.92 12.02 12.07
12.13 12.27 12.41 12.44 12.57 12.64 12.65 12.84 13.16 15.29
15.56 15.60 15.79 16.37 16.37 16.39 16.44 16.78 16.79 16.81
17.02 17.46 17.53 17.71 17.82 18.06 18.32 18.35 18.58 18.75
18.85 18.87 18.93 19.07 19.15 19.17 19.33 19.45 19.65 19.97
20.17 20.19 20.38 20.53 20.65 20.84 20.91 20.99 21.03 21.21
21.28 21.45 21.53 21.68 21.72 21.78 21.95 22.02 22.16 22.21
22.45 22.85 23.00 23.08 23.36 23.60 23.70 23.73 24.25 24.35
24.42 24.44 24.61 24.72 24.91 25.18 25.21 25.45 25.70 25.82
26.20 26.35 26.48 27.08 27.10 27.16 27.26 27.37 27.90 27.98
28.17 28.25 28.32 28.36 28.39 28.55 28.58 28.65 28.68 28.85
28.90 28.96 29.02 29.05 29.13 29.19 29.24 29.25 29.29 29.41
29.44 29.56 29.66 29.68 29.75 29.78 29.84 29.85 29.91 29.93
29.95 30.06 30.12 30.21 30.23 30.32 30.34 30.39 30.43 30.47
30.54 30.57 30.59 30.62 30.72 30.75 30.77 30.81 30.84 30.86
30.86 30.96 31.00 31.04 31.07 31.09 31.17 31.20 31.26 31.27
31.29 31.34 31.36 31.41 31.42 31.44 31.54 31.56 31.57 31.58
31.60 31.62 31.66 31.70 31.73 31.75 31.77 31.82 31.83 31.85
31.87 31.89 31.94 32.03 32.05 32.09 32.11 32.14 32.18 32.18
32.20 32.24 32.29 32.31 32.32 32.36 32.38 32.40 32.42 32.46
32.52 32.54 32.58 32.61 32.64 32.65 32.66 32.69 32.75 32.76
32.80 32.81 32.87 32.89 32.90 32.95 32.99 33.00 33.02 33.03
33.06 33.08 33.10 33.19 33.21 33.23 33.26 33.27 33.32 33.36
33.37 33.38 33.42 33.44 33.46 33.51 33.54 33.58 33.62 33.65
33.65 33.67 33.68 33.72 33.76 33.77 33.78 33.81 33.85 33.87
33.91 33.92 33.94 33.99 34.01 34.04 34.06 34.09 34.11 34.13
34.15 34.16 34.18 34.23 34.26 34.29 34.31 34.32 34.35 34.36
34.38 34.42 34.44 34.45 34.54 34.57 34.63 34.64 34.67 34.74
34.75 34.76 34.82 34.83 34.87 34.89 34.97 34.97 34.98 35.05
35.08 35.09 35.12 35.14 35.23 35.24 35.26 35.27 35.29 35.33
35.34 35.39 35.41 35.45 35.45 35.48 35.53 35.61 35.63 35.65
35.71 35.73 35.76 35.83 35.85 35.87 35.91 35.93 35.99 36.01
36.07 36.08 36.08 36.09 36.17 36.18 36.26 36.26 36.36 36.38
36.45 36.47 36.52 36.54 36.55 36.60 36.66 36.73 36.75 36.81
36.86 37.00 37.04 37.07 37.14 37.22 37.25 37.41 37.48 37.66
37.74 37.77 37.84 37.91 38.13 38.15 38.17 38.21 38.30 38.42
38.63 38.65 38.74 38.81 38.88 38.92 39.03 39.05 39.13 39.21
39.21 39.47 39.56 39.63 39.68 39.84 39.92 40.02 40.10 40.14
40.21 40.29 40.32 40.37 40.72 40.76 41.00 41.07 41.13 41.22
41.41 41.51 41.55 41.58 41.70 41.87 41.93 42.01 42.17 42.20
42.23 42.31 42.53 42.70 42.79 42.91 43.02 43.06 43.26 43.33
43.39 43.51 43.61 43.68 43.82 43.95 44.08 44.31 44.42 44.67
44.73 44.78 44.87 44.99 45.06 45.11 45.16 45.22 45.32 45.37
45.43 45.48 45.62 45.70 45.79 45.93 45.95 46.00 46.08 46.17
46.22 46.33 46.36 46.39 46.46 46.47 46.52 46.60 46.62 46.72
46.77 46.84 46.90 46.95 46.98 47.01 47.13 47.24 47.28 47.36
47.42 47.45 47.55 47.58 47.69 47.72 47.77 47.87 47.89 47.93
48.01 48.05 48.11 48.13 48.19 48.24 48.29 48.36 48.42 48.45
48.50 48.60 48.67 48.77 48.82 48.82 48.84 48.95 48.98 49.05
49.08 49.14 49.20 49.28 49.33 49.34 49.37 49.47 49.52 49.57
49.61 49.62 49.67 49.71 49.75 49.82 49.89 49.92 49.96 49.99
50.02 50.04 50.08 50.13 50.17 50.20 50.25 50.33 50.36 50.39
50.45 50.52 50.58 50.60 50.70 50.74 50.79 50.83 50.88 50.90
50.98 50.99 51.09 51.11 51.17 51.21 51.26 51.30 51.37 51.39
51.45 51.56 51.62 51.64 51.68 51.70 51.76 51.82 51.87 51.87
51.93 52.03 52.08 52.15 52.20 52.23 52.24 52.45 52.47 52.53
52.62 52.72 52.73 52.81 52.87 52.93 52.96 53.02 53.05 53.14
53.16 53.21 53.24 53.28 53.40 53.43 53.49 53.60 53.69 53.74
53.80 53.81 53.86 54.07 54.11 54.15 54.17 54.17 54.24 54.29
54.36 54.39 54.48 54.57 54.60 54.65 54.78 54.82 54.88 54.93
54.99 55.02 55.11 55.15 55.32 55.34 55.36 55.43 55.53 55.59
55.68 55.71 55.78 56.05 56.09 56.27 56.32 56.37 56.68 56.77
56.81 56.95 57.04 57.27 57.54 57.58 57.82 57.88 57.98 58.09
58.23 58.24 58.57 58.60 58.72 58.76 58.85 58.95 59.02 59.13
59.29 59.38 59.39 59.62 59.70 59.88 59.97 60.35 60.87 60.94
61.01 61.07 61.11 61.47 61.52 61.74 61.93 62.06 62.29 62.56
62.72 62.86 62.99 63.05 63.41 63.56 63.65 63.71 63.86 63.94
64.52 64.63 64.78 65.03 65.33 65.68 66.17 66.45 66.48 66.69
67.35 67.40 67.56 67.75 67.77 67.91 68.24 68.32 68.94 69.02
69.51 83.21 83.46 83.53 83.78 84.07 84.15 98.62 99.05 99.37
99.57 100.02 100.53 100.57 100.74 100.88 101.11 101.26 101.33 101.43
101.92 102.04 102.07 102.28 102.67 102.73 103.02 103.08 103.10 103.49
103.58 103.62 103.64 103.75 103.84 103.98 104.20 104.27 104.31 104.41
104.45 104.64 104.73 104.76 104.94 105.10 105.13 105.16 105.28 105.36
105.49 105.68 105.83 105.91 105.93 106.03 106.05 106.09 106.18 106.22
106.32 106.39 106.45 106.63 106.77 106.79 106.94 106.99 107.12 107.19
107.23 107.30 107.42 107.56 107.64 107.67 107.71 107.89 108.00 108.11
108.33 108.38 108.42 108.49 108.57 108.72 108.80 108.85 108.85 109.13
109.25 109.36 109.40 109.61 109.69 109.78 109.81 109.84 110.05 110.09
110.12 110.22 110.28 110.35 110.45 110.49 110.57 110.58 110.71 110.84
110.99 111.03 111.07 111.11 111.26 111.34 111.37 111.39 111.42 111.50
111.53 111.73 111.87 111.99 112.01 112.20 112.23 112.44 112.60 112.85
112.88 112.89 113.00 113.38 113.59 113.73 114.04 114.40 114.56 115.12
115.19 115.28 115.34 115.39 115.40 115.99 116.29 116.45 116.48 116.60
116.96 117.24 117.62 117.76 118.07 118.46 118.70 118.88 119.01 119.03
119.09 119.20 119.32 119.56 119.60 119.76 119.87 119.95 120.02 120.18
120.21 120.29 120.36 120.55 120.58 120.60 120.68 120.83 120.90 120.98
121.05 121.20 121.31 121.46 121.78 121.93 122.02 122.11 122.22 122.27
122.40 122.45 122.59 122.64 122.72 122.77 123.01 123.04 123.13 123.15
123.21 123.27 123.45 123.56 123.68 123.75 123.81 124.01 124.06 124.11
124.27 124.32 124.46 124.50 124.61 124.70 124.99 125.05 125.10 125.12
125.30 125.39 125.46 125.63 125.71 125.79 125.81 125.89 125.93 125.99
126.17 126.22 126.25 126.33 126.51 126.53 126.54 126.67 126.68 126.75
126.77 127.04 127.05 127.07 127.13 127.25 127.32 127.39 127.44 127.45
127.57 127.62 127.65 127.68 127.76 127.82 127.89 127.98 128.04 128.20
128.25 128.27 128.31 128.42 128.54 128.60 128.66 128.80 128.83 128.97
129.00 129.06 129.12 129.22 129.40 129.47 129.59 129.62 129.69 129.73
129.78 129.85 129.97 130.04 130.06 130.16 130.18 130.33 130.42 130.44
130.74 130.95 131.04 131.14 131.35 131.39 131.42 131.64 131.71 131.82
131.90 131.94 132.15 132.32 132.72 133.08 135.85
4 1 -23.86 -23.57 -23.56 -23.48 -23.45 -23.42 -23.42 -23.42 -23.42 -23.05
-23.03 -23.01 -22.89 -22.67 -22.66 -22.57 -22.53 -22.40 -22.38 -22.36
-22.29 -22.28 -22.23 -22.18 -22.17 -22.16 -22.07 -22.00 -22.00 -21.96
-21.96 -21.95 -21.91 -21.89 -21.86 -21.85 -21.85 -21.81 -21.80 -21.80
-21.75 -21.75 -21.74 -21.73 -21.73 -21.70 -21.70 -21.69 -21.68 -21.67
-21.65 -21.65 -21.62 -21.60 -21.60 -21.59 -21.58 -21.58 -21.46 -21.45
-21.22 -21.05 -20.99 -20.96 -20.81 -20.80 -12.21 -12.19 -12.05 -11.97
-11.95 -11.92 -11.91 -11.89 -11.89 -11.87 -11.83 -11.83 -11.68 -11.61
-11.60 -11.54 -11.45 -11.44 -11.44 -11.42 -11.41 -11.35 -11.35 -11.32
-11.30 -11.27 -11.23 -11.21 -11.21 -11.18 -11.17 -11.16 -11.13 -11.13
-11.12 -11.11 -11.04 -11.03 -11.03 -11.03 -11.02 -11.00 -10.99 -10.97
-10.92 -10.92 -10.91 -10.89 -10.88 -10.87 -10.86 -10.86 -10.85 -10.85
-10.84 -10.84 -10.82 -10.80 -10.80 -10.79 -10.78 -10.77 -10.76 -10.76
-10.75 -10.74 -10.74 -10.74 -10.73 -10.73 -10.73 -10.72 -10.72 -10.71
-10.71 -10.69 -10.69 -10.68 -10.68 -10.67 -10.65 -10.64 -10.64 -10.64
-10.63 -10.62 -10.62 -10.61 -10.61 -10.60 -10.60 -10.59 -10.59 -10.59
-10.59 -10.58 -10.56 -10.56 -10.55 -10.55 -10.55 -10.54 -10.54 -10.54
-10.52 -10.52 -10.51 -10.51 -10.50 -10.50 -10.48 -10.48 -10.46 -10.46
-10.46 -10.45 -10.45 -10.45 -10.44 -10.43 -10.43 -10.42 -10.42 -10.42
-10.41 -10.40 -10.40 -10.38 -10.37 -10.37 -10.37 -10.36 -10.36 -10.35
-10.35 -10.33 -10.33 -10.33 -10.32 -10.32 -10.31 -10.31 -10.29 -10.29
-10.29 -10.29 -10.29 -10.28 -10.27 -10.27 -10.25 -10.25 -10.25 -10.25
-10.24 -10.24 -10.22 -10.22 -10.21 -10.21 -10.21 -10.18 -10.18 -10.17
-10.16 -10.16 -10.15 -10.13 -10.13 -10.13 -10.12 -10.12 -10.11 -10.11
-10.09 -10.08 -10.07 -10.06 -10.06 -10.05 -10.05 -10.04 -10.04 -10.03
-10.02 -10.02 -10.01 -10.00 -9.99 -9.99 -9.97 -9.96 -9.96 -9.95
-9.95 -9.95 -9.92 -9.92 -9.90 -9.90 -9.87 -9.87 -9.87 -9.86
-9.85 -9.84 -9.84 -9.84 -9.84 -9.83 -9.82 -9.82 -9.81 -9.81
-9.81 -9.81 -9.80 -9.80 -9.80 -9.80 -9.79 -9.79 -9.79 -9.79
-9.78 -9.78 -9.77 -9.77 -9.76 -9.76 -9.76 -9.75 -9.74 -9.74
-9.74 -9.74 -9.73 -9.73 -9.72 -9.72 -9.72 -9.71 -9.71 -9.70
-9.70 -9.70 -9.69 -9.69 -9.69 -9.68 -9.67 -9.67 -9.67 -9.65
-9.65 -9.64 -9.64 -9.63 -9.63 -9.63 -9.61 -9.61 -9.60 -9.59
-9.59 -9.58 -9.57 -9.57 -9.57 -9.56 -9.56 -9.56 -9.54 -9.53
-9.53 -9.52 -9.52 -9.51 -9.50 -9.50 -9.49 -9.48 -9.48 -9.48
-9.47 -9.47 -9.46 -9.45 -9.44 -9.44 -9.42 -9.40 -9.39 -9.37
-9.37 -9.37 -9.35 -9.35 -9.33 -9.31 -9.30 -9.26 -9.26 -9.19
-9.17 -9.16 -9.16 -9.15 -9.14 -9.12 -9.12 -9.11 -9.11 -9.08
-9.07 -9.04 -9.03 -9.01 -8.93 -8.87 -8.86 -8.81 -8.79 -8.78
-8.77 -8.72 -8.72 -8.71 -8.70 -8.69 -8.64 -8.63 -8.56 -8.56
-8.55 -8.52 -8.50 -8.50 -8.44 -8.44 -8.42 -8.42 -8.34 -8.33
-8.33 -8.26 -8.26 -8.22 -8.19 -8.19 -8.17 -8.12 -8.12 -8.08
-8.08 -8.08 -7.99 -7.98 -7.90 -7.87 -7.87 -7.80 -7.78 -7.78
-7.75 -7.75 -7.73 -7.73 -7.73 -7.66 -7.65 -7.64 -7.62 -7.61
-7.55 -7.55 -7.54 -7.48 -7.48 -7.45 -7.43 -7.42 -7.38 -7.38
-7.33 -7.33 -7.29 -7.28 -7.27 -7.26 -7.24 -7.23 -7.18 -7.17
-7.08 -7.08 -7.03 -7.03 -7.02 -6.98 -6.98 -6.96 -6.96 -6.88
-6.87 -6.86 -6.81 -6.81 -6.80 -6.79 -6.79 -6.79 -6.76 -6.70
-6.69 -6.62 -6.59 -6.59 -6.52 -6.52 -6.51 -6.51 -6.47 -6.47
-6.43 -6.42 -6.38 -6.37 -6.37 -6.35 -6.34 -6.34 -6.31 -6.30
-6.26 -6.24 -6.24 -6.23 -6.22 -6.22 -6.16 -6.15 -6.15 -6.09
-6.09 -6.09 -6.06 -6.05 -5.99 -5.99 -5.98 -5.95 -5.95 -5.94
-5.92 -5.88 -5.87 -5.86 -5.84 -5.80 -5.80 -5.78 -5.78 -5.74
-5.73 -5.70 -5.66 -5.61 -5.61 -5.60 -5.59 -5.57 -5.56 -5.53
-5.53 -5.51 -5.48 -5.45 -5.45 -5.44 -5.41 -5.41 -5.32 -5.31
-5.30 -5.24 -5.23 -5.15 -5.14 -5.13 -5.09 -5.00 -4.98 -4.91
-4.83 -4.80 -4.80 -4.57 -4.52 -3.49 -3.43 -3.19 -2.61 -2.49
-2.03 -1.75 -1.72 -1.68 -1.39 -1.00 -0.98 -0.91 -0.68 -0.61
-0.61 -0.43 -0.38 -0.38 -0.20 -0.19 -0.15 -0.00 0.01 0.04
0.10 0.25 0.44 0.46 0.47 0.50 0.56 0.67 0.70 0.71
0.84 0.85 0.87 0.89 0.97 1.04 1.08 1.25 1.26 1.32
1.34 1.34 1.58 1.58 1.65 1.71 1.71 1.74 1.76 1.85
1.85 1.92 2.03 2.04 2.07 2.17 2.20 2.22 2.23 2.24
2.32 2.53 2.53 2.63 2.65 2.66 2.76 2.90 2.90 2.93
2.93 3.02 3.09 3.10 3.21 3.22 3.28 3.35 3.36 3.42
3.42 3.56 3.58 3.59 3.66 3.66 3.75 3.76 3.77 3.87
3.90 3.90 3.98 3.99 4.02 4.08 4.09 4.11 4.13 4.18
4.25 4.26 4.30 4.32 4.33 4.41 4.43 4.43 4.54 4.56
4.56 4.64 4.64 4.71 4.73 4.74 4.83 4.84 4.86 4.92
4.94 4.97 5.07 5.08 5.13 5.20 5.21 5.28 5.30 5.34
5.36 5.38 5.42 5.46 5.73 5.78 5.78 5.84 5.86 5.95
5.96 6.02 6.02 6.04 6.09 6.12 6.13 6.23 6.28 6.29
6.36 6.45 6.53 6.55 6.63 6.67 6.78 6.87 6.87 6.93
7.02 7.03 7.11 7.13 7.21 7.22 7.24 7.26 7.27 7.33
7.34 7.43 7.57 7.60 7.72 7.93 7.94 7.95 7.99 8.00
8.05 8.06 8.15 8.16 8.26 8.35 8.37 8.43 8.44 8.48
8.57 8.61 8.61 8.69 8.71 8.71 8.84 8.89 8.91 8.92
8.98 9.04 9.04 9.10 9.11 9.17 9.18 9.18 9.21 9.24
9.24 9.33 9.34 9.35 9.36 9.40 9.47 9.52 9.52 9.53
9.57 9.57 9.59 9.63 9.64 9.65 9.66 9.76 9.80 9.81
9.85 9.87 9.90 9.91 9.92 9.98 9.99 10.14 10.16 10.18
10.19 10.26 10.26 10.29 10.30 10.32 10.37 10.46 10.47 10.49
10.53 10.63 10.70 10.73 10.77 10.79 10.90 10.90 10.97 10.99
11.12 11.12 11.17 11.17 11.51 11.54 11.55 11.63 11.64 11.79
11.88 12.48 12.48 12.72 12.72 12.81 12.82 12.86 13.03 15.63
15.63 15.64 15.78 15.90 15.90 16.53 16.62 16.94 16.99 17.00
17.05 17.08 17.09 17.54 17.62 17.86 17.89 18.00 18.14 18.39
18.51 18.53 18.72 18.74 18.83 18.88 19.28 19.37 19.38 19.63
19.85 19.90 20.35 20.45 20.47 20.50 20.57 20.60 20.90 20.93
21.21 21.27 21.30 21.56 21.81 21.84 21.85 22.09 22.12 22.19
22.39 22.42 22.59 22.59 22.65 23.12 23.14 23.86 23.88 24.03
24.03 24.18 24.44 24.46 24.83 25.12 25.15 25.18 25.38 25.79
26.13 26.15 26.17 26.81 27.12 27.26 27.27 27.48 27.53 27.53
27.77 27.78 28.31 28.33 28.64 28.65 28.74 28.75 28.77 28.84
28.93 28.94 29.00 29.00 29.16 29.18 29.21 29.39 29.41 29.45
29.56 29.56 29.70 29.79 29.80 29.80 29.85 29.94 30.03 30.07
30.07 30.15 30.16 30.23 30.23 30.32 30.35 30.36 30.50 30.52
30.52 30.56 30.68 30.73 30.76 30.78 30.80 30.81 30.87 30.90
31.03 31.08 31.08 31.11 31.11 31.14 31.22 31.22 31.24 31.24
31.36 31.36 31.38 31.38 31.43 31.45 31.52 31.53 31.59 31.61
31.67 31.73 31.74 31.77 31.77 31.84 31.89 31.91 31.94 31.94
31.96 31.97 32.01 32.02 32.05 32.05 32.08 32.13 32.13 32.15
32.18 32.24 32.25 32.30 32.34 32.36 32.44 32.44 32.51 32.51
32.52 32.59 32.67 32.69 32.70 32.72 32.73 32.78 32.79 32.81
32.84 32.85 32.86 32.92 32.92 32.93 33.01 33.02 33.03 33.03
33.08 33.18 33.20 33.22 33.24 33.27 33.27 33.34 33.38 33.38
33.43 33.44 33.45 33.45 33.56 33.57 33.61 33.66 33.68 33.71
33.73 33.75 33.78 33.79 33.80 33.80 33.84 33.86 33.87 33.99
33.99 34.00 34.04 34.06 34.07 34.10 34.11 34.13 34.14 34.22
34.23 34.23 34.24 34.30 34.33 34.38 34.41 34.43 34.45 34.51
34.52 34.54 34.55 34.57 34.62 34.62 34.64 34.69 34.69 34.71
34.73 34.81 34.81 34.85 34.86 34.88 34.93 35.00 35.00 35.02
35.04 35.10 35.10 35.14 35.15 35.15 35.17 35.22 35.22 35.23
35.23 35.25 35.34 35.37 35.37 35.39 35.43 35.44 35.47 35.52
35.57 35.57 35.67 35.68 35.70 35.72 35.73 35.74 35.76 35.79
35.87 35.91 35.93 35.93 35.97 36.01 36.03 36.16 36.27 36.29
36.29 36.30 36.36 36.38 36.43 36.54 36.55 36.56 36.70 36.73
36.77 36.90 36.96 37.05 37.18 37.19 37.28 37.42 37.43 37.60
37.67 37.72 38.02 38.23 38.24 38.24 38.31 38.33 38.39 38.51
38.53 38.54 38.82 38.82 38.95 38.95 39.05 39.17 39.28 39.34
39.44 39.60 39.67 39.68 39.72 39.76 40.12 40.12 40.20 40.24
40.24 40.50 40.55 40.63 41.00 41.01 41.14 41.24 41.26 41.40
41.42 41.63 41.65 41.73 42.06 42.10 42.21 42.24 42.27 42.42
42.47 42.50 42.61 42.85 42.89 42.93 42.97 43.04 43.17 43.41
43.52 43.60 43.71 43.73 43.75 43.91 43.96 44.13 44.15 44.20
44.41 44.51 44.55 44.69 44.86 44.91 45.03 45.11 45.15 45.29
45.38 45.47 45.55 45.80 45.82 45.91 45.94 46.02 46.07 46.10
46.27 46.34 46.50 46.54 46.58 46.61 46.68 46.73 46.81 46.82
46.89 46.95 46.96 47.01 47.10 47.15 47.17 47.25 47.35 47.35
47.37 47.54 47.56 47.62 47.64 47.70 47.83 47.83 47.97 47.97
47.99 48.05 48.15 48.15 48.25 48.28 48.29 48.41 48.49 48.50
48.51 48.58 48.62 48.63 48.70 48.76 48.77 48.79 48.90 48.94
48.98 49.08 49.09 49.29 49.30 49.40 49.41 49.62 49.63 49.65
49.70 49.72 49.74 49.76 49.94 49.97 50.01 50.02 50.07 50.09
50.16 50.19 50.20 50.21 50.27 50.34 50.36 50.45 50.46 50.50
50.52 50.53 50.59 50.61 50.79 50.79 50.83 50.90 50.93 51.01
51.02 51.07 51.12 51.21 51.24 51.25 51.35 51.37 51.41 51.48
51.51 51.68 51.78 51.79 51.83 51.84 51.89 51.94 51.94 52.19
52.24 52.24 52.28 52.39 52.46 52.48 52.51 52.54 52.58 52.59
52.61 52.66 52.76 52.81 52.87 52.87 52.92 52.92 52.96 53.05
53.05 53.08 53.18 53.24 53.26 53.41 53.49 53.50 53.62 53.65
53.73 53.73 53.76 53.89 53.89 53.94 53.96 53.98 54.26 54.26
54.32 54.35 54.41 54.42 54.51 54.54 54.55 54.62 54.64 54.64
54.66 54.74 54.77 54.84 54.90 55.00 55.12 55.14 55.37 55.48
55.49 55.53 55.56 55.79 55.81 55.88 56.10 56.10 56.52 56.64
56.73 56.73 56.86 57.33 57.62 57.86 57.86 58.09 58.18 58.19
58.20 58.31 58.38 58.86 58.90 58.92 58.94 59.30 59.71 59.80
59.80 59.91 59.99 60.02 60.07 60.57 60.61 60.78 60.93 60.97
61.25 61.33 61.37 61.50 61.52 61.69 61.71 61.83 62.24 62.24
62.67 62.70 62.92 63.17 63.18 63.49 63.88 64.32 64.46 64.50
65.30 65.38 65.44 65.45 65.67 65.68 65.87 66.01 66.04 66.29
66.32 67.09 67.21 67.40 67.40 68.32 68.32 68.72 68.88 69.40
69.43 83.14 83.15 83.79 83.80 83.95 84.29 98.68 99.82 100.12
100.12 100.29 100.30 100.35 100.77 101.01 101.06 101.24 101.26 101.40
101.59 101.60 102.10 102.13 102.37 102.43 102.43 102.78 102.85 103.23
103.25 103.27 103.61 103.68 103.92 103.94 104.00 104.49 104.52 104.59
104.60 104.70 104.73 104.75 104.82 104.95 105.01 105.19 105.27 105.31
105.40 105.47 105.52 105.57 105.84 105.85 105.88 105.96 105.98 105.99
106.07 106.14 106.28 106.36 106.38 106.82 107.05 107.06 107.10 107.15
107.28 107.44 107.47 107.47 107.65 107.66 107.82 107.88 107.99 107.99
108.15 108.17 108.39 108.41 108.50 108.53 108.65 108.86 108.90 108.91
108.98 109.01 109.08 109.42 109.50 109.52 109.73 109.75 109.82 110.01
110.03 110.10 110.27 110.29 110.32 110.46 110.63 110.63 110.73 110.73
110.82 110.87 110.88 111.07 111.25 111.33 111.35 111.56 111.59 111.65
111.73 111.98 111.99 112.00 112.32 112.36 112.37 112.60 112.82 112.82
112.95 113.11 113.12 113.12 113.74 114.25 114.29 114.43 114.62 115.25
115.28 115.39 115.48 115.49 115.57 115.61 115.61 116.07 116.39 116.48
116.56 116.84 116.89 117.56 117.57 118.34 118.37 118.58 118.66 118.69
119.18 119.26 119.26 119.34 119.38 119.71 119.83 119.85 119.97 120.22
120.26 120.31 120.39 120.41 120.64 120.70 120.71 121.10 121.15 121.15
121.17 121.20 121.29 121.49 121.50 121.76 121.77 122.04 122.19 122.20
122.30 122.42 122.65 122.67 122.81 122.84 122.98 123.08 123.23 123.37
123.38 123.60 123.61 123.62 123.94 123.96 124.19 124.21 124.27 124.33
124.44 124.58 124.59 124.63 124.66 124.75 124.77 124.86 125.00 125.09
125.12 125.53 125.55 125.63 125.70 125.76 125.87 125.89 125.99 126.05
126.15 126.20 126.24 126.31 126.32 126.41 126.48 126.58 126.66 126.72
126.78 126.84 126.88 126.94 126.95 126.96 127.05 127.06 127.28 127.47
127.50 127.63 127.65 127.66 127.77 127.79 127.85 128.13 128.15 128.20
128.24 128.36 128.37 128.41 128.41 128.44 128.74 128.77 128.78 129.00
129.06 129.07 129.13 129.19 129.21 129.60 129.74 129.88 129.89 129.98
129.99 130.29 130.37 130.50 130.50 130.63 130.85 130.86 130.93 130.99
131.13 131.13 131.18 131.29 131.34 131.44 131.48 131.54 131.58 131.69
131.99 132.01 132.18 132.46 132.79 132.95 137.67
5 1 -23.81 -23.66 -23.55 -23.54 -23.49 -23.48 -23.38 -23.37 -23.27 -23.10
-23.03 -23.00 -22.86 -22.77 -22.59 -22.54 -22.49 -22.47 -22.40 -22.34
-22.33 -22.25 -22.20 -22.20 -22.15 -22.13 -22.12 -22.07 -22.03 -21.95
-21.93 -21.89 -21.89 -21.87 -21.86 -21.86 -21.83 -21.83 -21.80 -21.80
-21.79 -21.77 -21.76 -21.74 -21.74 -21.72 -21.69 -21.68 -21.66 -21.65
-21.64 -21.63 -21.61 -21.61 -21.60 -21.59 -21.58 -21.57 -21.52 -21.41
-21.19 -21.11 -20.96 -20.94 -20.87 -20.76 -12.46 -12.02 -11.96 -11.96
-11.95 -11.93 -11.93 -11.89 -11.88 -11.85 -11.83 -11.79 -11.66 -11.63
-11.54 -11.52 -11.48 -11.45 -11.44 -11.41 -11.40 -11.38 -11.35 -11.34
-11.32 -11.31 -11.29 -11.25 -11.21 -11.18 -11.16 -11.16 -11.13 -11.11
-11.09 -11.07 -11.05 -11.04 -11.03 -11.01 -10.99 -10.99 -10.98 -10.97
-10.93 -10.92 -10.91 -10.89 -10.87 -10.86 -10.86 -10.85 -10.84 -10.83
-10.82 -10.80 -10.80 -10.79 -10.79 -10.79 -10.78 -10.77 -10.77 -10.76
-10.75 -10.74 -10.74 -10.74 -10.73 -10.72 -10.71 -10.71 -10.71 -10.70
-10.69 -10.69 -10.68 -10.68 -10.67 -10.67 -10.67 -10.66 -10.65 -10.64
-10.64 -10.64 -10.63 -10.62 -10.62 -10.61 -10.61 -10.61 -10.59 -10.59
-10.58 -10.57 -10.57 -10.57 -10.56 -10.55 -10.55 -10.55 -10.53 -10.53
-10.52 -10.52 -10.51 -10.51 -10.51 -10.50 -10.49 -10.49 -10.48 -10.47
-10.47 -10.47 -10.46 -10.45 -10.45 -10.45 -10.44 -10.43 -10.43 -10.42
-10.42 -10.41 -10.41 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37 -10.37
-10.36 -10.35 -10.35 -10.35 -10.34 -10.33 -10.32 -10.32 -10.31 -10.30
-10.29 -10.29 -10.28 -10.28 -10.28 -10.27 -10.26 -10.25 -10.25 -10.25
-10.24 -10.22 -10.22 -10.21 -10.20 -10.19 -10.19 -10.18 -10.17 -10.16
-10.15 -10.14 -10.14 -10.14 -10.13 -10.12 -10.12 -10.12 -10.10 -10.09
-10.09 -10.09 -10.08 -10.08 -10.07 -10.06 -10.06 -10.05 -10.04 -10.04
-10.03 -10.03 -10.02 -10.01 -10.01 -10.00 -10.00 -9.99 -9.96 -9.94
-9.93 -9.92 -9.92 -9.91 -9.91 -9.90 -9.88 -9.88 -9.87 -9.87
-9.86 -9.85 -9.84 -9.83 -9.83 -9.83 -9.83 -9.82 -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 -9.77 -9.77 -9.76 -9.76 -9.75 -9.75 -9.74 -9.74 -9.73
-9.73 -9.72 -9.72 -9.72 -9.72 -9.71 -9.71 -9.71 -9.71 -9.70
-9.69 -9.69 -9.69 -9.68 -9.68 -9.68 -9.67 -9.67 -9.66 -9.66
-9.66 -9.64 -9.64 -9.63 -9.62 -9.61 -9.61 -9.61 -9.60 -9.59
-9.58 -9.58 -9.57 -9.57 -9.56 -9.55 -9.55 -9.54 -9.53 -9.53
-9.52 -9.51 -9.51 -9.50 -9.50 -9.49 -9.48 -9.48 -9.48 -9.47
-9.46 -9.46 -9.46 -9.45 -9.44 -9.43 -9.43 -9.41 -9.41 -9.41
-9.39 -9.38 -9.37 -9.34 -9.31 -9.29 -9.29 -9.28 -9.25 -9.24
-9.24 -9.23 -9.22 -9.19 -9.15 -9.13 -9.11 -9.10 -9.08 -9.07
-9.07 -9.05 -9.00 -8.95 -8.92 -8.90 -8.89 -8.85 -8.81 -8.79
-8.77 -8.75 -8.73 -8.72 -8.68 -8.68 -8.67 -8.66 -8.60 -8.57
-8.53 -8.53 -8.50 -8.49 -8.48 -8.47 -8.41 -8.37 -8.36 -8.32
-8.32 -8.30 -8.25 -8.24 -8.20 -8.18 -8.18 -8.14 -8.07 -8.04
-8.03 -8.02 -7.98 -7.95 -7.94 -7.91 -7.90 -7.87 -7.82 -7.79
-7.78 -7.75 -7.73 -7.70 -7.68 -7.66 -7.61 -7.59 -7.56 -7.55
-7.52 -7.48 -7.47 -7.46 -7.45 -7.41 -7.41 -7.36 -7.33 -7.32
-7.26 -7.25 -7.24 -7.22 -7.18 -7.15 -7.12 -7.09 -7.08 -7.07
-7.07 -7.04 -7.01 -6.99 -6.97 -6.96 -6.95 -6.94 -6.90 -6.90
-6.86 -6.85 -6.85 -6.81 -6.81 -6.80 -6.78 -6.77 -6.75 -6.71
-6.69 -6.68 -6.62 -6.60 -6.59 -6.58 -6.53 -6.50 -6.49 -6.47
-6.45 -6.41 -6.40 -6.39 -6.36 -6.35 -6.33 -6.30 -6.28 -6.27
-6.26 -6.24 -6.22 -6.21 -6.18 -6.18 -6.17 -6.15 -6.14 -6.13
-6.10 -6.09 -6.07 -6.04 -6.03 -6.01 -6.00 -5.98 -5.97 -5.95
-5.94 -5.91 -5.88 -5.87 -5.86 -5.85 -5.81 -5.80 -5.79 -5.78
-5.75 -5.74 -5.73 -5.73 -5.70 -5.69 -5.67 -5.63 -5.59 -5.57
-5.56 -5.55 -5.51 -5.49 -5.47 -5.45 -5.42 -5.38 -5.36 -5.34
-5.32 -5.30 -5.26 -5.25 -5.18 -5.16 -5.13 -5.06 -5.01 -4.98
-4.92 -4.81 -4.79 -4.74 -4.38 -3.98 -3.10 -2.84 -2.37 -2.22
-2.20 -1.80 -1.78 -1.52 -1.51 -1.18 -1.16 -1.15 -0.95 -0.68
-0.64 -0.43 -0.40 -0.21 -0.13 -0.07 0.09 0.14 0.25 0.28
0.34 0.40 0.50 0.52 0.53 0.61 0.68 0.68 0.70 0.76
0.84 0.93 0.94 1.00 1.04 1.09 1.11 1.19 1.20 1.23
1.28 1.36 1.47 1.48 1.52 1.53 1.55 1.59 1.65 1.65
1.86 1.88 2.00 2.01 2.05 2.09 2.27 2.28 2.29 2.37
2.41 2.50 2.52 2.55 2.57 2.68 2.76 2.80 2.83 2.83
2.85 2.90 2.96 3.06 3.08 3.11 3.19 3.23 3.31 3.32
3.39 3.40 3.45 3.57 3.64 3.64 3.65 3.73 3.81 3.83
3.85 3.92 3.97 3.99 4.03 4.06 4.12 4.13 4.20 4.23
4.23 4.26 4.27 4.31 4.34 4.36 4.44 4.47 4.48 4.53
4.54 4.63 4.65 4.73 4.82 4.86 4.95 5.02 5.03 5.05
5.15 5.21 5.27 5.29 5.34 5.46 5.48 5.50 5.53 5.55
5.65 5.68 5.69 5.74 5.80 5.83 5.87 5.88 5.99 6.06
6.12 6.14 6.16 6.22 6.23 6.24 6.34 6.38 6.39 6.40
6.41 6.54 6.56 6.64 6.73 6.78 6.79 6.83 6.87 6.89
6.94 6.95 6.97 7.02 7.10 7.13 7.22 7.27 7.35 7.37
7.46 7.48 7.56 7.57 7.58 7.69 7.74 7.81 7.84 7.96
7.97 8.01 8.05 8.06 8.11 8.13 8.19 8.26 8.31 8.39
8.40 8.44 8.45 8.47 8.53 8.56 8.60 8.64 8.67 8.74
8.78 8.81 8.89 8.89 8.96 8.97 9.02 9.03 9.06 9.06
9.10 9.14 9.16 9.21 9.22 9.24 9.27 9.33 9.35 9.39
9.44 9.49 9.50 9.55 9.56 9.62 9.66 9.72 9.75 9.80
9.83 9.85 9.87 9.90 9.92 9.93 9.99 10.06 10.14 10.15
10.20 10.22 10.24 10.26 10.28 10.38 10.44 10.46 10.48 10.54
10.56 10.59 10.63 10.66 10.75 10.84 10.86 10.90 10.92 10.96
11.00 11.07 11.13 11.40 11.86 11.90 11.90 11.92 12.02 12.07
12.13 12.27 12.41 12.44 12.57 12.64 12.65 12.84 13.16 15.29
15.56 15.60 15.79 16.37 16.37 16.39 16.45 16.78 16.79 16.81
17.02 17.46 17.54 17.71 17.83 18.06 18.32 18.35 18.58 18.74
18.85 18.87 18.93 19.07 19.15 19.17 19.33 19.45 19.65 19.97
20.17 20.19 20.38 20.53 20.65 20.84 20.91 20.99 21.04 21.21
21.28 21.45 21.53 21.68 21.72 21.78 21.95 22.02 22.16 22.21
22.44 22.86 23.00 23.08 23.36 23.61 23.70 23.72 24.25 24.35
24.42 24.43 24.61 24.72 24.91 25.18 25.21 25.45 25.71 25.82
26.20 26.35 26.47 27.08 27.10 27.16 27.26 27.37 27.90 27.98
28.17 28.25 28.32 28.36 28.39 28.55 28.58 28.65 28.69 28.85
28.90 28.96 29.02 29.05 29.13 29.20 29.24 29.25 29.29 29.41
29.44 29.56 29.67 29.68 29.75 29.78 29.84 29.85 29.92 29.93
29.95 30.06 30.12 30.21 30.23 30.33 30.34 30.39 30.43 30.47
30.54 30.57 30.59 30.62 30.72 30.75 30.77 30.81 30.84 30.86
30.86 30.96 31.00 31.04 31.07 31.08 31.17 31.20 31.26 31.27
31.29 31.34 31.36 31.41 31.43 31.44 31.54 31.56 31.57 31.58
31.60 31.62 31.66 31.70 31.73 31.75 31.77 31.82 31.83 31.85
31.87 31.89 31.94 32.03 32.05 32.09 32.11 32.14 32.18 32.19
32.20 32.24 32.29 32.31 32.32 32.36 32.38 32.40 32.42 32.46
32.52 32.54 32.58 32.62 32.64 32.65 32.67 32.69 32.75 32.76
32.80 32.81 32.87 32.89 32.90 32.95 32.99 33.00 33.02 33.03
33.06 33.08 33.10 33.19 33.21 33.23 33.26 33.27 33.32 33.36
33.37 33.38 33.42 33.44 33.46 33.52 33.54 33.58 33.62 33.65
33.65 33.67 33.68 33.72 33.77 33.77 33.78 33.81 33.85 33.87
33.91 33.92 33.94 33.99 34.01 34.03 34.06 34.09 34.11 34.13
34.15 34.16 34.18 34.22 34.26 34.30 34.31 34.32 34.35 34.36
34.38 34.42 34.44 34.45 34.54 34.57 34.63 34.64 34.66 34.74
34.75 34.76 34.82 34.83 34.86 34.89 34.97 34.97 34.98 35.05
35.08 35.09 35.12 35.14 35.23 35.24 35.26 35.27 35.29 35.33
35.34 35.39 35.41 35.45 35.45 35.48 35.53 35.61 35.63 35.65
35.72 35.73 35.76 35.83 35.85 35.88 35.92 35.93 35.99 36.01
36.07 36.07 36.08 36.09 36.17 36.18 36.26 36.26 36.36 36.38
36.44 36.47 36.52 36.54 36.55 36.60 36.65 36.74 36.75 36.81
36.86 37.01 37.04 37.07 37.14 37.20 37.28 37.41 37.47 37.67
37.74 37.77 37.84 37.91 38.13 38.15 38.17 38.21 38.30 38.42
38.62 38.65 38.74 38.81 38.88 38.92 39.03 39.05 39.13 39.21
39.21 39.49 39.54 39.63 39.69 39.83 39.92 40.03 40.10 40.14
40.22 40.29 40.32 40.37 40.70 40.78 40.99 41.06 41.13 41.22
41.41 41.51 41.55 41.58 41.71 41.87 41.93 42.01 42.19 42.20
42.24 42.30 42.53 42.69 42.79 42.91 43.02 43.07 43.25 43.34
43.39 43.51 43.62 43.67 43.82 43.97 44.07 44.31 44.42 44.67
44.73 44.77 44.87 44.98 45.05 45.13 45.16 45.24 45.31 45.36
45.44 45.48 45.62 45.70 45.79 45.93 45.95 46.00 46.08 46.17
46.21 46.34 46.36 46.39 46.46 46.47 46.51 46.60 46.62 46.72
46.77 46.84 46.89 46.95 46.98 47.01 47.13 47.25 47.28 47.36
47.42 47.44 47.55 47.57 47.69 47.72 47.77 47.87 47.89 47.93
48.01 48.05 48.11 48.13 48.19 48.24 48.29 48.36 48.41 48.46
48.50 48.60 48.67 48.78 48.81 48.82 48.84 48.95 48.98 49.06
49.07 49.14 49.20 49.28 49.33 49.35 49.36 49.47 49.52 49.56
49.62 49.62 49.67 49.71 49.75 49.83 49.88 49.92 49.96 50.00
50.02 50.04 50.08 50.13 50.17 50.20 50.25 50.33 50.35 50.39
50.45 50.52 50.58 50.60 50.70 50.74 50.79 50.83 50.88 50.91
50.97 51.00 51.09 51.11 51.17 51.21 51.26 51.30 51.37 51.39
51.45 51.56 51.62 51.64 51.69 51.69 51.76 51.81 51.87 51.87
51.93 52.03 52.09 52.15 52.20 52.22 52.24 52.45 52.47 52.53
52.63 52.71 52.74 52.81 52.87 52.93 52.96 53.01 53.05 53.14
53.15 53.21 53.25 53.28 53.41 53.43 53.49 53.61 53.68 53.74
53.79 53.82 53.86 54.07 54.11 54.15 54.17 54.17 54.24 54.29
54.37 54.39 54.48 54.57 54.60 54.65 54.78 54.82 54.88 54.93
54.99 55.01 55.10 55.15 55.32 55.34 55.35 55.43 55.53 55.60
55.68 55.72 55.78 56.05 56.09 56.27 56.32 56.37 56.67 56.77
56.81 56.95 57.04 57.27 57.54 57.58 57.82 57.88 57.98 58.09
58.23 58.24 58.57 58.60 58.72 58.75 58.85 58.95 59.02 59.13
59.29 59.38 59.39 59.62 59.71 59.88 59.97 60.35 60.88 60.93
61.01 61.07 61.11 61.49 61.51 61.74 61.93 62.06 62.29 62.56
62.72 62.86 62.99 63.04 63.41 63.56 63.65 63.71 63.86 63.94
64.52 64.63 64.78 65.03 65.33 65.68 66.17 66.45 66.48 66.69
67.35 67.41 67.56 67.75 67.76 67.91 68.24 68.32 68.94 69.02
69.51 83.21 83.46 83.53 83.78 84.07 84.15 98.62 99.05 99.37
99.57 100.02 100.53 100.57 100.74 100.88 101.11 101.26 101.33 101.42
101.92 102.04 102.08 102.28 102.66 102.73 103.02 103.08 103.11 103.49
103.58 103.62 103.64 103.75 103.84 103.98 104.21 104.28 104.30 104.40
104.44 104.64 104.72 104.76 104.94 105.10 105.13 105.17 105.28 105.36
105.49 105.68 105.83 105.90 105.93 106.03 106.05 106.09 106.18 106.21
106.31 106.40 106.45 106.63 106.77 106.79 106.94 106.99 107.12 107.18
107.23 107.31 107.42 107.56 107.65 107.67 107.71 107.89 108.00 108.11
108.33 108.38 108.42 108.49 108.57 108.72 108.80 108.85 108.85 109.13
109.25 109.36 109.40 109.61 109.69 109.78 109.81 109.84 110.05 110.10
110.11 110.22 110.28 110.35 110.45 110.49 110.56 110.58 110.71 110.84
110.99 111.03 111.07 111.11 111.26 111.34 111.37 111.38 111.42 111.50
111.54 111.73 111.87 111.99 112.01 112.20 112.23 112.44 112.61 112.85
112.88 112.89 113.00 113.38 113.59 113.73 114.04 114.40 114.56 115.12
115.19 115.28 115.34 115.39 115.40 115.99 116.29 116.45 116.47 116.60
116.96 117.24 117.62 117.76 118.07 118.46 118.70 118.88 119.01 119.04
119.09 119.20 119.32 119.56 119.60 119.76 119.88 119.95 120.02 120.18
120.21 120.29 120.36 120.55 120.58 120.60 120.67 120.83 120.89 120.98
121.05 121.20 121.31 121.46 121.78 121.93 122.02 122.11 122.21 122.27
122.39 122.45 122.59 122.65 122.72 122.77 123.01 123.05 123.13 123.15
123.21 123.27 123.45 123.56 123.69 123.75 123.81 124.01 124.06 124.10
124.27 124.32 124.46 124.50 124.61 124.71 124.99 125.05 125.10 125.12
125.30 125.39 125.46 125.63 125.71 125.79 125.81 125.89 125.93 125.99
126.17 126.22 126.25 126.33 126.51 126.52 126.54 126.67 126.68 126.75
126.77 127.03 127.05 127.07 127.14 127.25 127.33 127.39 127.43 127.45
127.57 127.62 127.65 127.67 127.76 127.81 127.90 127.97 128.04 128.20
128.25 128.28 128.31 128.41 128.54 128.60 128.66 128.80 128.82 128.96
129.00 129.06 129.14 129.21 129.40 129.47 129.59 129.61 129.69 129.74
129.79 129.85 129.97 130.03 130.07 130.16 130.18 130.33 130.43 130.44
130.74 130.95 131.04 131.14 131.35 131.39 131.42 131.64 131.71 131.82
131.90 131.94 132.15 132.32 132.71 133.08 135.85
siesta: Fermi energy = -3.954131 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 = -11923.173964
siesta: Eions = 140351.221046
siesta: Ena = 12277.494293
siesta: Ekin = 113869.218189
siesta: Enl = -83802.128922
siesta: DEna = -240.743353
siesta: DUscf = 53.548582
siesta: DUext = 0.043807
siesta: Exc = -19998.086987
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -118191.876345
siesta: Etot = -118191.875437
siesta: FreeEng = -118191.894795
siesta: Final energy (eV):
siesta: Band Struct. = -11923.173964
siesta: Kinetic = 113869.218189
siesta: Hartree = 2164298.980928
siesta: Ext. field = 0.043807
siesta: Exch.-corr. = -19998.086987
siesta: Ion-electron =-4428607.549059
siesta: Ion-ion = 2052245.517685
siesta: Ekinion = 0.000000
siesta: Total = -118191.875437
siesta: Atomic forces (eV/Ang):
siesta: 1 -0.000684 0.017346 0.024903
siesta: 2 0.003905 -0.025465 -0.010420
siesta: 3 0.003772 0.028890 -0.012480
siesta: 4 -0.006810 0.020442 -0.022841
siesta: 5 -0.011049 0.025060 -0.034217
siesta: 6 0.000662 0.006979 -0.006133
siesta: 7 0.001534 -0.004805 -0.013164
siesta: 8 0.002161 -0.022821 -0.015002
siesta: 9 0.002956 0.006843 -0.009717
siesta: 10 0.003393 -0.031590 -0.021437
siesta: 11 0.004010 0.027086 -0.031438
siesta: 12 0.006578 0.017951 0.010564
siesta: 13 -0.002658 -0.039819 0.035610
siesta: 14 0.001198 -0.010728 -0.019348
siesta: 15 0.001940 -0.007500 0.020833
siesta: 16 0.001407 0.007102 0.012992
siesta: 17 0.002698 -0.022778 0.017523
siesta: 18 -0.013980 0.003222 -0.004328
siesta: 19 0.001759 -0.012032 0.000962
siesta: 20 0.001203 0.003999 0.002432
siesta: 21 0.012555 -0.020548 0.002215
siesta: 22 0.000805 -0.007192 -0.008778
siesta: 23 -0.008309 -0.016073 0.001961
siesta: 24 -0.003971 -0.006270 -0.015344
siesta: 25 0.003396 -0.000788 -0.004670
siesta: 26 0.004368 -0.010635 -0.022150
siesta: 27 0.011108 -0.003505 -0.005491
siesta: 28 0.000119 0.007333 0.015698
siesta: 29 -0.004928 -0.000917 -0.004612
siesta: 30 -0.003143 -0.011128 -0.024031
siesta: 31 -0.002328 0.006125 -0.027629
siesta: 32 -0.000109 -0.003000 0.007944
siesta: 33 0.012691 0.007221 -0.015686
siesta: 34 -0.007027 -0.013920 -0.002835
siesta: 35 -0.009073 0.006340 -0.014244
siesta: 36 0.001623 -0.005655 -0.028800
siesta: 37 0.000480 -0.004209 0.004374
siesta: 38 -0.003346 -0.008741 -0.003186
siesta: 39 -0.017845 -0.006524 0.010044
siesta: 40 0.001717 -0.008103 -0.003329
siesta: 41 -0.006244 -0.006051 0.008894
siesta: 42 -0.000514 -0.011314 -0.021429
siesta: 43 -0.002591 0.002754 -0.000063
siesta: 44 0.007837 -0.004232 -0.009175
siesta: 45 0.002141 0.002607 0.002403
siesta: 46 -0.003545 0.015765 0.000915
siesta: 47 -0.000897 0.000555 -0.024979
siesta: 48 0.005389 0.003232 -0.004960
siesta: 49 -0.014958 -0.003729 0.384204
siesta: 50 -0.009860 -0.132846 0.815927
siesta: 51 0.011528 -0.012146 0.366919
siesta: 52 0.007568 -0.127772 0.817443
siesta: 53 0.003355 -0.011697 0.440003
siesta: 54 0.003509 -0.119812 0.849292
siesta: 55 -0.010950 0.181353 0.717798
siesta: 56 0.002603 -0.044295 0.060774
siesta: 57 -0.004826 0.177590 0.679911
siesta: 58 -0.009189 -0.059430 -0.019017
siesta: 59 0.009023 0.180298 0.713521
siesta: 60 0.003379 -0.045347 0.009440
siesta: 61 0.004312 -0.050418 0.046318
siesta: 62 -0.002009 0.030043 -0.159771
siesta: 63 0.003315 -0.053326 0.025381
siesta: 64 -0.002347 0.035889 -0.164355
siesta: 65 0.001041 -0.053549 0.046936
siesta: 66 0.011401 0.033767 -0.151432
siesta: 67 -0.005387 -0.199201 -0.301576
siesta: 68 -0.004936 0.214827 -0.183262
siesta: 69 0.004600 -0.217499 -0.282248
siesta: 70 0.002730 0.217786 -0.176651
siesta: 71 0.004561 -0.198058 -0.301647
siesta: 72 0.005014 0.227203 -0.187101
siesta: 73 -0.001360 0.021549 -0.009120
siesta: 74 -0.002019 -0.009555 0.106888
siesta: 75 0.002162 0.022411 -0.001915
siesta: 76 0.004894 -0.009875 0.112774
siesta: 77 0.003649 0.021157 -0.010517
siesta: 78 0.002041 -0.011776 0.101344
siesta: 79 0.001973 0.045040 0.106713
siesta: 80 0.001931 -0.041391 0.042827
siesta: 81 -0.000112 0.046505 0.099979
siesta: 82 -0.000351 -0.041092 0.040592
siesta: 83 0.000853 0.043767 0.110002
siesta: 84 -0.000068 -0.044042 0.050041
siesta: 85 0.000690 -0.005600 0.069233
siesta: 86 0.001696 0.085195 0.024929
siesta: 87 -0.003628 -0.001016 0.072102
siesta: 88 -0.004747 0.084316 0.028686
siesta: 89 0.000808 -0.008121 0.071889
siesta: 90 0.000075 0.084172 0.028913
siesta: 91 -0.000465 -0.030315 -0.162628
siesta: 92 -0.000967 -0.009988 -0.118776
siesta: 93 0.002124 -0.031801 -0.168522
siesta: 94 0.002013 -0.011053 -0.118873
siesta: 95 -0.002592 -0.033155 -0.172005
siesta: 96 -0.001587 -0.006066 -0.117072
siesta: 97 0.000600 0.033798 0.164101
siesta: 98 0.001306 0.009031 0.179965
siesta: 99 -0.000284 0.034464 0.164400
siesta: 100 0.000060 0.009676 0.179784
siesta: 101 0.000252 0.033440 0.164874
siesta: 102 0.000244 0.009127 0.180777
siesta: 103 0.001797 -0.015344 0.041259
siesta: 104 0.001864 -0.023404 0.017593
siesta: 105 -0.000995 -0.015221 0.039829
siesta: 106 -0.000671 -0.022791 0.015684
siesta: 107 -0.000410 -0.014204 0.040393
siesta: 108 -0.000050 -0.022225 0.018781
siesta: 109 -0.000253 -0.172624 -0.168573
siesta: 110 -0.000028 -0.162632 -0.182856
siesta: 111 -0.000075 -0.171761 -0.168544
siesta: 112 -0.000227 -0.162152 -0.182202
siesta: 113 -0.000756 -0.171108 -0.169377
siesta: 114 -0.000668 -0.162801 -0.182710
siesta: 115 -0.000218 0.056998 -0.209276
siesta: 116 -0.000987 0.080424 -0.203621
siesta: 117 -0.000354 0.056727 -0.208434
siesta: 118 -0.000680 0.078720 -0.204806
siesta: 119 0.000259 0.054516 -0.210102
siesta: 120 -0.000204 0.079983 -0.203318
siesta: 121 -0.000071 0.070751 -0.342404
siesta: 122 -0.000162 0.062226 -0.337714
siesta: 123 -0.000029 0.071697 -0.336835
siesta: 124 0.000215 0.063106 -0.334407
siesta: 125 -0.000007 0.070144 -0.350358
siesta: 126 0.000160 0.060910 -0.349093
siesta: 127 -0.000017 -0.029370 -0.205106
siesta: 128 0.000024 -0.030791 -0.207249
siesta: 129 0.000031 -0.030217 -0.210045
siesta: 130 -0.000049 -0.031252 -0.209456
siesta: 131 -0.000000 -0.028261 -0.196806
siesta: 132 -0.000039 -0.029187 -0.195648
siesta: 133 -0.006698 -0.002907 0.001450
siesta: 134 0.009701 0.000365 -0.015249
siesta: 135 -0.004306 -0.001672 0.008525
siesta: ----------------------------------------
siesta: Tot 0.013117 -0.344413 -0.394132
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.011082 0.000003 -0.000005
siesta: 0.000003 -0.010619 -0.000440
siesta: -0.000005 -0.000439 -0.005161
siesta: Cell volume = 5301.144543 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00009752 0.00007474 Ry/Bohr**3
siesta: 0.00895390 0.00686254 eV/Ang**3
siesta: 14.34588492 10.99511404 kBar
(Free)E+ p_basis*V_orbitals = -118136.815634
(Free)Eharris+ p_basis*V_orbitals = -118136.816568
siesta: Electric dipole (a.u.) = 0.000000 0.000000 -2.140783
siesta: Electric dipole (Debye) = 0.000000 0.000000 -5.441331
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 -0.308 O
2 -0.382 O
3 -0.382 O
4 -0.316 O
5 -0.375 O
6 -0.316 O
7 -0.305 O
8 -0.382 O
9 -0.304 O
10 -0.383 O
11 -0.375 O
12 -0.316 O
13 0.375 Zn
14 0.345 Zn
15 0.374 Zn
16 0.345 Zn
17 0.375 Zn
18 0.346 Zn
19 0.349 Zn
20 0.380 Zn
21 0.350 Zn
22 0.375 Zn
23 0.350 Zn
24 0.375 Zn
25 -0.342 O
26 -0.351 O
27 -0.343 O
28 -0.351 O
29 -0.343 O
30 -0.351 O
31 -0.354 O
32 -0.336 O
33 -0.353 O
34 -0.335 O
35 -0.353 O
36 -0.336 O
37 0.341 Zn
38 0.344 Zn
39 0.341 Zn
40 0.344 Zn
41 0.343 Zn
42 0.344 Zn
43 0.341 Zn
44 0.331 Zn
45 0.341 Zn
46 0.331 Zn
47 0.343 Zn
48 0.331 Zn
49 -0.340 O
50 -0.349 O
51 -0.340 O
52 -0.349 O
53 -0.340 O
54 -0.349 O
55 -0.344 O
56 -0.337 O
57 -0.345 O
58 -0.337 O
59 -0.344 O
60 -0.337 O
61 0.334 Zn
62 0.342 Zn
63 0.334 Zn
64 0.342 Zn
65 0.334 Zn
66 0.342 Zn
67 0.342 Zn
68 0.338 Zn
69 0.342 Zn
70 0.338 Zn
71 0.342 Zn
72 0.338 Zn
73 -0.342 O
74 -0.342 O
75 -0.342 O
76 -0.342 O
77 -0.342 O
78 -0.342 O
79 -0.344 O
80 -0.344 O
81 -0.344 O
82 -0.344 O
83 -0.344 O
84 -0.344 O
85 0.327 Zn
86 0.327 Zn
87 0.327 Zn
88 0.327 Zn
89 0.327 Zn
90 0.327 Zn
91 0.358 Zn
92 0.358 Zn
93 0.358 Zn
94 0.358 Zn
95 0.357 Zn
96 0.358 Zn
97 -0.355 O
98 -0.355 O
99 -0.355 O
100 -0.355 O
101 -0.355 O
102 -0.355 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 0.375 Zn
116 0.375 Zn
117 0.375 Zn
118 0.375 Zn
119 0.375 Zn
120 0.375 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 0.342 Al
134 0.349 Al
135 0.331 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 -0.395 O
2 -0.456 O
3 -0.458 O
4 -0.393 O
5 -0.449 O
6 -0.392 O
7 -0.392 O
8 -0.457 O
9 -0.390 O
10 -0.457 O
11 -0.449 O
12 -0.392 O
13 0.445 Zn
14 0.417 Zn
15 0.446 Zn
16 0.416 Zn
17 0.446 Zn
18 0.417 Zn
19 0.421 Zn
20 0.453 Zn
21 0.423 Zn
22 0.448 Zn
23 0.423 Zn
24 0.448 Zn
25 -0.418 O
26 -0.426 O
27 -0.419 O
28 -0.425 O
29 -0.419 O
30 -0.426 O
31 -0.428 O
32 -0.410 O
33 -0.428 O
34 -0.409 O
35 -0.428 O
36 -0.410 O
37 0.416 Zn
38 0.419 Zn
39 0.416 Zn
40 0.419 Zn
41 0.419 Zn
42 0.419 Zn
43 0.417 Zn
44 0.406 Zn
45 0.417 Zn
46 0.405 Zn
47 0.419 Zn
48 0.406 Zn
49 -0.412 O
50 -0.421 O
51 -0.412 O
52 -0.421 O
53 -0.412 O
54 -0.421 O
55 -0.416 O
56 -0.407 O
57 -0.419 O
58 -0.409 O
59 -0.416 O
60 -0.407 O
61 0.408 Zn
62 0.412 Zn
63 0.408 Zn
64 0.412 Zn
65 0.408 Zn
66 0.412 Zn
67 0.413 Zn
68 0.410 Zn
69 0.413 Zn
70 0.410 Zn
71 0.413 Zn
72 0.410 Zn
73 -0.414 O
74 -0.414 O
75 -0.414 O
76 -0.414 O
77 -0.414 O
78 -0.414 O
79 -0.416 O
80 -0.416 O
81 -0.416 O
82 -0.416 O
83 -0.416 O
84 -0.416 O
85 0.397 Zn
86 0.397 Zn
87 0.396 Zn
88 0.396 Zn
89 0.396 Zn
90 0.396 Zn
91 0.431 Zn
92 0.431 Zn
93 0.431 Zn
94 0.431 Zn
95 0.431 Zn
96 0.431 Zn
97 -0.429 O
98 -0.429 O
99 -0.429 O
100 -0.429 O
101 -0.429 O
102 -0.429 O
103 -0.428 O
104 -0.428 O
105 -0.428 O
106 -0.428 O
107 -0.428 O
108 -0.428 O
109 0.427 Zn
110 0.426 Zn
111 0.427 Zn
112 0.426 Zn
113 0.427 Zn
114 0.426 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 0.437 Al
134 0.445 Al
135 0.423 Al
Dipole moment in unit cell = 0.0000 0.0000 -5.4413 D
Electric field for dipole correction = 0.000000 0.000000 0.001504 Ry/Bohr/e
* Maximum dynamic memory allocated : Node 0 = 379 MB
* Maximum dynamic memory allocated : Node 1 = 380 MB
* Maximum dynamic memory allocated : Node 2 = 292 MB
* Maximum dynamic memory allocated : Node 3 = 291 MB
* Maximum dynamic memory allocated : Node 4 = 371 MB
* Maximum dynamic memory allocated : Node 5 = 392 MB
* Maximum dynamic memory allocated : Node 6 = 286 MB
* Maximum dynamic memory allocated : Node 7 = 285 MB
* Maximum dynamic memory allocated : Node 8 = 373 MB
* Maximum dynamic memory allocated : Node 9 = 379 MB
* Maximum dynamic memory allocated : Node 10 = 284 MB
* Maximum dynamic memory allocated : Node 11 = 284 MB
* Maximum memory occured during cdiag
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 493527.366 493527.366 100.00
timer: Setup 1 22.513 22.513 0.00
timer: bands 1 0.017 0.017 0.00
timer: writewave 2 136.972 273.945 0.06
timer: KSV_init 1 0.007 0.007 0.00
timer: IterMD 49 10008.857 490433.990 99.37
timer: hsparse 49 2.340 114.676 0.02
timer: overlap 49 1.084 53.118 0.01
timer: IterSCF 899 530.918 477295.365 96.71
timer: kinefsm 98 0.935 91.621 0.02
timer: nlefsm 98 19.874 1947.625 0.39
timer: DHSCF 949 115.094 109224.188 22.13
timer: DHSCF1 1 3.214 3.214 0.00
timer: DHSCF2 49 100.741 4936.327 1.00
timer: REORD 9601 0.014 130.693 0.03
timer: POISON 998 2.780 2774.599 0.56
timer: DHSCF3 949 106.867 101417.085 20.55
timer: rhoofd 949 22.765 21603.683 4.38
timer: cellXC 949 11.837 11233.562 2.28
timer: vmat 948 40.007 37926.497 7.68
timer: MolMec 98 0.000 0.045 0.00
timer: diagon 899 402.428 361783.190 73.31
timer: c-eigval 4495 24.631 110718.315 22.43
timer: c-buildHS 4495 0.122 549.336 0.11
timer: cdiag 9002 30.903 278192.844 56.37
timer: cdiag1 9002 2.155 19395.812 3.93
timer: cdiag2 9002 10.327 92964.037 18.84
timer: cdiag3 9002 16.852 151703.580 30.74
timer: cdiag4 9000 0.803 7227.198 1.46
timer: c-eigvec 4500 37.388 168248.020 34.09
timer: c-buildD 4495 18.452 82941.604 16.81
timer: DHSCF4 49 57.657 2825.211 0.57
timer: dfscf 49 52.587 2576.770 0.52
timer: overfsm 49 0.742 36.375 0.01
timer: pdos 1 2213.270 2213.270 0.45
timer: optical 1 262.969 262.969 0.05
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 41206.750 41206.750 100.00
elaps: Setup 1 2.017 2.017 0.00
elaps: bands 1 0.002 0.002 0.00
elaps: writewave 2 11.513 23.025 0.06
elaps: KSV_init 1 0.001 0.001 0.00
elaps: IterMD 49 835.666 40947.615 99.37
elaps: hsparse 49 0.200 9.815 0.02
elaps: overlap 49 0.092 4.529 0.01
elaps: IterSCF 899 44.326 39849.502 96.71
elaps: kinefsm 98 0.080 7.858 0.02
elaps: nlefsm 98 1.786 175.057 0.42
elaps: DHSCF 949 9.803 9302.998 22.58
elaps: DHSCF1 1 0.270 0.270 0.00
elaps: DHSCF2 49 8.400 411.615 1.00
elaps: REORD 9601 0.001 11.027 0.03
elaps: POISON 998 0.232 231.794 0.56
elaps: DHSCF3 949 8.912 8457.253 20.52
elaps: rhoofd 949 3.735 3544.970 8.60
elaps: cellXC 949 0.987 936.248 2.27
elaps: vmat 948 3.336 3162.573 7.67
elaps: MolMec 98 0.000 0.004 0.00
elaps: diagon 899 33.576 30184.527 73.25
elaps: c-eigval 4495 2.054 9233.792 22.41
elaps: c-buildHS 4495 0.011 48.221 0.12
elaps: cdiag 9002 2.565 23090.143 56.03
elaps: cdiag1 9002 0.179 1611.571 3.91
elaps: cdiag2 9002 0.861 7754.534 18.82
elaps: cdiag3 9002 1.406 12653.829 30.71
elaps: cdiag4 9000 0.060 535.704 1.30
elaps: c-eigvec 4500 3.094 13921.707 33.79
elaps: c-buildD 4495 1.560 7014.353 17.02
elaps: DHSCF4 49 8.781 430.283 1.04
elaps: dfscf 49 8.057 394.816 0.96
elaps: overfsm 49 0.064 3.152 0.01
elaps: pdos 1 206.197 206.197 0.50
elaps: optical 1 0.001 0.001 0.00
>> End of run: 8-MAY-2017 11:02:37